# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5e44aa82-4449-4ed7-85e9-cc9ba0370b27/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for TlP5 / Pmc2_1 (26) / materials id 27411](https://mdr.nims.go.jp/datasets/2e0b14ab-4e56-4ebe-801f-999139511f99) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pmc2_1" number: 26 Hall_symbol: "P 2c -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.421456010000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.844675670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.971580740000000 ] # c points: - symbol: P # 1 coordinates: [ 0.000000000000000, 0.354273550000000, 0.039234020000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.000000000000000, 0.645726450000000, 0.539234020000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.000000000000000, 0.387042620000000, 0.217752890000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.000000000000000, 0.612957380000000, 0.717752890000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.749563630000000, 0.206071600000000, 0.613052870000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.250436370000000, 0.793928400000000, 0.113052870000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.250436370000000, 0.206071600000000, 0.613052870000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.749563630000000, 0.793928400000000, 0.113052870000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.752909380000000, 0.404126310000000, 0.764829750000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.247090620000000, 0.595873690000000, 0.264829750000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.247090620000000, 0.404126310000000, 0.764829750000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.752909380000000, 0.595873690000000, 0.264829750000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.500000000000000, 0.613813720000000, 0.726405210000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.500000000000000, 0.386186280000000, 0.226405210000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.500000000000000, 0.836312220000000, 0.856867470000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.500000000000000, 0.163687780000000, 0.356867470000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.500000000000000, 0.657696120000000, 0.008943510000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.500000000000000, 0.342303880000000, 0.508943510000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.000000000000000, 0.333088090000000, 0.509925910000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.000000000000000, 0.666911910000000, 0.009925910000000 ] mass: 30.973762 - symbol: Tl # 21 coordinates: [ 0.000000000000000, 0.013774630000000, 0.339171840000000 ] mass: 204.383300 - symbol: Tl # 22 coordinates: [ 0.000000000000000, 0.986225370000000, 0.839171840000000 ] mass: 204.383300 - symbol: Tl # 23 coordinates: [ 0.500000000000000, 0.775808400000000, 0.497633910000000 ] mass: 204.383300 - symbol: Tl # 24 coordinates: [ 0.500000000000000, 0.224191600000000, 0.997633910000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.155727921898510, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.146098960449356, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.083531157807653 ] # c*unit_cell: lattice: - [ 6.421456010000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.844675670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.971580740000000 ] # c points: - symbol: P # 1 coordinates: [ 0.000000000000000, 0.354273550000000, 0.039234020000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.000000000000000, 0.645726450000000, 0.539234020000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.000000000000000, 0.387042620000000, 0.217752890000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.000000000000000, 0.612957380000000, 0.717752890000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.749563630000000, 0.206071600000000, 0.613052870000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.250436370000000, 0.793928400000000, 0.113052870000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.250436370000000, 0.206071600000000, 0.613052870000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.749563630000000, 0.793928400000000, 0.113052870000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.752909380000000, 0.404126310000000, 0.764829750000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.247090620000000, 0.595873690000000, 0.264829750000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.247090620000000, 0.404126310000000, 0.764829750000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.752909380000000, 0.595873690000000, 0.264829750000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.500000000000000, 0.613813720000000, 0.726405210000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.500000000000000, 0.386186280000000, 0.226405210000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.500000000000000, 0.836312220000000, 0.856867470000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.500000000000000, 0.163687780000000, 0.356867470000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.500000000000000, 0.657696120000000, 0.008943510000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.500000000000000, 0.342303880000000, 0.508943510000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.000000000000000, 0.333088090000000, 0.509925910000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.000000000000000, 0.666911910000000, 0.009925910000000 ] mass: 30.973762 reduced_to: 20 - symbol: Tl # 21 coordinates: [ 0.000000000000000, 0.013774630000000, 0.339171840000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 22 coordinates: [ 0.000000000000000, 0.986225370000000, 0.839171840000000 ] mass: 204.383300 reduced_to: 22 - symbol: Tl # 23 coordinates: [ 0.500000000000000, 0.775808400000000, 0.497633910000000 ] mass: 204.383300 reduced_to: 23 - symbol: Tl # 24 coordinates: [ 0.500000000000000, 0.224191600000000, 0.997633910000000 ] mass: 204.383300 reduced_to: 24supercell: lattice: - [ 12.842912020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.689351340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.971580740000000 ] # c points: - symbol: P # 1 coordinates: [ 0.000000000000000, 0.177136775000000, 0.039234020000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.500000000000000, 0.177136775000000, 0.039234020000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.000000000000000, 0.677136775000000, 0.039234020000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.500000000000000, 0.677136775000000, 0.039234020000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.000000000000000, 0.322863225000000, 0.539234020000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.500000000000000, 0.322863225000000, 0.539234020000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.000000000000000, 0.822863225000000, 0.539234020000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.500000000000000, 0.822863225000000, 0.539234020000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.000000000000000, 0.193521310000000, 0.217752890000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.500000000000000, 0.193521310000000, 0.217752890000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.000000000000000, 0.693521310000000, 0.217752890000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.500000000000000, 0.693521310000000, 0.217752890000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.000000000000000, 0.306478690000000, 0.717752890000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.500000000000000, 0.306478690000000, 0.717752890000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.000000000000000, 0.806478690000000, 0.717752890000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.500000000000000, 0.806478690000000, 0.717752890000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.374781815000000, 0.103035800000000, 0.613052870000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.874781815000000, 0.103035800000000, 0.613052870000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.374781815000000, 0.603035800000000, 0.613052870000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.874781815000000, 0.603035800000000, 0.613052870000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.125218185000000, 0.396964200000000, 0.113052870000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.625218185000000, 0.396964200000000, 0.113052870000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.125218185000000, 0.896964200000000, 0.113052870000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.625218185000000, 0.896964200000000, 0.113052870000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.125218185000000, 0.103035800000000, 0.613052870000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.625218185000000, 0.103035800000000, 0.613052870000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.125218185000000, 0.603035800000000, 0.613052870000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.625218185000000, 0.603035800000000, 0.613052870000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.374781815000000, 0.396964200000000, 0.113052870000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.874781815000000, 0.396964200000000, 0.113052870000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.374781815000000, 0.896964200000000, 0.113052870000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.874781815000000, 0.896964200000000, 0.113052870000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.376454690000000, 0.202063155000000, 0.764829750000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.876454690000000, 0.202063155000000, 0.764829750000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.376454690000000, 0.702063155000000, 0.764829750000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.876454690000000, 0.702063155000000, 0.764829750000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.123545310000000, 0.297936845000000, 0.264829750000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.623545310000000, 0.297936845000000, 0.264829750000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.123545310000000, 0.797936845000000, 0.264829750000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.623545310000000, 0.797936845000000, 0.264829750000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.123545310000000, 0.202063155000000, 0.764829750000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.623545310000000, 0.202063155000000, 0.764829750000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.123545310000000, 0.702063155000000, 0.764829750000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 44 coordinates: [ 0.623545310000000, 0.702063155000000, 0.764829750000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 45 coordinates: [ 0.376454690000000, 0.297936845000000, 0.264829750000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.876454690000000, 0.297936845000000, 0.264829750000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 47 coordinates: [ 0.376454690000000, 0.797936845000000, 0.264829750000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 48 coordinates: [ 0.876454690000000, 0.797936845000000, 0.264829750000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 49 coordinates: [ 0.250000000000000, 0.306906860000000, 0.726405210000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.750000000000000, 0.306906860000000, 0.726405210000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.250000000000000, 0.806906860000000, 0.726405210000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.750000000000000, 0.806906860000000, 0.726405210000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 53 coordinates: [ 0.250000000000000, 0.193093140000000, 0.226405210000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 54 coordinates: [ 0.750000000000000, 0.193093140000000, 0.226405210000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 55 coordinates: [ 0.250000000000000, 0.693093140000000, 0.226405210000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 56 coordinates: [ 0.750000000000000, 0.693093140000000, 0.226405210000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 57 coordinates: [ 0.250000000000000, 0.418156110000000, 0.856867470000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 58 coordinates: [ 0.750000000000000, 0.418156110000000, 0.856867470000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 59 coordinates: [ 0.250000000000000, 0.918156110000000, 0.856867470000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 60 coordinates: [ 0.750000000000000, 0.918156110000000, 0.856867470000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 61 coordinates: [ 0.250000000000000, 0.081843890000000, 0.356867470000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 62 coordinates: [ 0.750000000000000, 0.081843890000000, 0.356867470000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 63 coordinates: [ 0.250000000000000, 0.581843890000000, 0.356867470000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 64 coordinates: [ 0.750000000000000, 0.581843890000000, 0.356867470000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 65 coordinates: [ 0.250000000000000, 0.328848060000000, 0.008943510000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.750000000000000, 0.328848060000000, 0.008943510000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 67 coordinates: [ 0.250000000000000, 0.828848060000000, 0.008943510000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 68 coordinates: [ 0.750000000000000, 0.828848060000000, 0.008943510000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 69 coordinates: [ 0.250000000000000, 0.171151940000000, 0.508943510000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 70 coordinates: [ 0.750000000000000, 0.171151940000000, 0.508943510000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 71 coordinates: [ 0.250000000000000, 0.671151940000000, 0.508943510000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 72 coordinates: [ 0.750000000000000, 0.671151940000000, 0.508943510000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 73 coordinates: [ 0.000000000000000, 0.166544045000000, 0.509925910000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.500000000000000, 0.166544045000000, 0.509925910000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.000000000000000, 0.666544045000000, 0.509925910000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 76 coordinates: [ 0.500000000000000, 0.666544045000000, 0.509925910000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 77 coordinates: [ 0.000000000000000, 0.333455955000000, 0.009925910000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 78 coordinates: [ 0.500000000000000, 0.333455955000000, 0.009925910000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 79 coordinates: [ 0.000000000000000, 0.833455955000000, 0.009925910000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 80 coordinates: [ 0.500000000000000, 0.833455955000000, 0.009925910000000 ] mass: 30.973762 reduced_to: 77 - symbol: Tl # 81 coordinates: [ 0.000000000000000, 0.006887315000000, 0.339171840000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 82 coordinates: [ 0.500000000000000, 0.006887315000000, 0.339171840000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 83 coordinates: [ 0.000000000000000, 0.506887315000000, 0.339171840000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 84 coordinates: [ 0.500000000000000, 0.506887315000000, 0.339171840000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 85 coordinates: [ 0.000000000000000, 0.493112685000000, 0.839171840000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 86 coordinates: [ 0.500000000000000, 0.493112685000000, 0.839171840000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 87 coordinates: [ 0.000000000000000, 0.993112685000000, 0.839171840000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 88 coordinates: [ 0.500000000000000, 0.993112685000000, 0.839171840000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 89 coordinates: [ 0.250000000000000, 0.387904200000000, 0.497633910000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 90 coordinates: [ 0.750000000000000, 0.387904200000000, 0.497633910000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 91 coordinates: [ 0.250000000000000, 0.887904200000000, 0.497633910000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 92 coordinates: [ 0.750000000000000, 0.887904200000000, 0.497633910000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 93 coordinates: [ 0.250000000000000, 0.112095800000000, 0.997633910000000 ] mass: 204.383300 reduced_to: 93 - symbol: Tl # 94 coordinates: [ 0.750000000000000, 0.112095800000000, 0.997633910000000 ] mass: 204.383300 reduced_to: 93 - symbol: Tl # 95 coordinates: [ 0.250000000000000, 0.612095800000000, 0.997633910000000 ] mass: 204.383300 reduced_to: 93 - symbol: Tl # 96 coordinates: [ 0.750000000000000, 0.612095800000000, 0.997633910000000 ] mass: 204.383300 reduced_to: 93born_effective_charge:- # 1 (P) - [ -2.025230580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.533285730000000, 0.116689080000000 ] - [ 0.000000000000000, -0.226240700000000, -0.990220760000000 ]- # 2 (P) - [ -2.025230580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.533285730000000, -0.116689080000000 ] - [ 0.000000000000000, 0.226240700000000, -0.990220760000000 ]- # 3 (P) - [ 0.484711950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.008333540000000, 0.435101370000000 ] - [ 0.000000000000000, 0.429846510000000, 0.229402160000000 ]- # 4 (P) - [ 0.484711950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.008333540000000, -0.435101370000000 ] - [ 0.000000000000000, -0.429846510000000, 0.229402160000000 ]- # 5 (P) - [ -0.559386400000000, 0.114075280000000, 0.097965050000000 ] - [ 0.190594230000000, -0.434346520000000, 0.051728110000000 ] - [ -0.087550510000000, -0.405631650000000, -0.687577130000000 ]- # 6 (P) - [ -0.559386400000000, 0.114075280000000, -0.097965050000000 ] - [ 0.190594230000000, -0.434346520000000, -0.051728110000000 ] - [ 0.087550510000000, 0.405631650000000, -0.687577130000000 ]- # 7 (P) - [ -0.559386400000000, -0.114075280000000, -0.097965050000000 ] - [ -0.190594230000000, -0.434346520000000, 0.051728110000000 ] - [ 0.087550510000000, -0.405631650000000, -0.687577130000000 ]- # 8 (P) - [ -0.559386400000000, -0.114075280000000, 0.097965050000000 ] - [ -0.190594230000000, -0.434346520000000, -0.051728110000000 ] - [ -0.087550510000000, 0.405631650000000, -0.687577130000000 ]- # 9 (P) - [ -0.658892670000000, -0.244796770000000, 0.115714400000000 ] - [ 0.000900110000000, -0.497841420000000, -0.476526510000000 ] - [ 0.135689680000000, -0.035720130000000, -0.457189330000000 ]- # 10 (P) - [ -0.658892670000000, -0.244796770000000, -0.115714400000000 ] - [ 0.000900110000000, -0.497841420000000, 0.476526510000000 ] - [ -0.135689680000000, 0.035720130000000, -0.457189330000000 ]- # 11 (P) - [ -0.658892670000000, 0.244796770000000, -0.115714400000000 ] - [ -0.000900110000000, -0.497841420000000, -0.476526510000000 ] - [ -0.135689680000000, -0.035720130000000, -0.457189330000000 ]- # 12 (P) - [ -0.658892670000000, 0.244796770000000, 0.115714400000000 ] - [ -0.000900110000000, -0.497841420000000, 0.476526510000000 ] - [ 0.135689680000000, 0.035720130000000, -0.457189330000000 ]- # 13 (P) - [ 0.241491700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.674759990000000, 1.235459400000000 ] - [ 0.000000000000000, 0.996622080000000, -0.141966490000000 ]- # 14 (P) - [ 0.241491700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.674759990000000, -1.235459400000000 ] - [ 0.000000000000000, -0.996622080000000, -0.141966490000000 ]- # 15 (P) - [ -1.698912830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.069652820000000, 0.055965980000000 ] - [ 0.000000000000000, 0.728337770000000, -1.500060810000000 ]- # 16 (P) - [ -1.698912830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.069652820000000, -0.055965980000000 ] - [ 0.000000000000000, -0.728337770000000, -1.500060810000000 ]- # 17 (P) - [ 0.500594840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.973614780000000, -0.414083820000000 ] - [ 0.000000000000000, -0.942891490000000, 0.912226390000000 ]- # 18 (P) - [ 0.500594840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.973614780000000, 0.414083820000000 ] - [ 0.000000000000000, 0.942891490000000, 0.912226390000000 ]- # 19 (P) - [ 0.287392790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.699464550000000, 0.283148210000000 ] - [ 0.000000000000000, -0.507719700000000, 0.000304360000000 ]- # 20 (P) - [ 0.287392790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.699464550000000, -0.283148210000000 ] - [ 0.000000000000000, 0.507719700000000, 0.000304360000000 ]- # 21 (Tl) - [ 2.405818140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.458951930000000, 0.140727210000000 ] - [ 0.000000000000000, 0.184681260000000, 1.575493790000000 ]- # 22 (Tl) - [ 2.405818140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.458951930000000, -0.140727210000000 ] - [ 0.000000000000000, -0.184681260000000, 1.575493790000000 ]- # 23 (Tl) - [ 2.240692130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.364535380000000, -0.615160810000000 ] - [ 0.000000000000000, -0.485808110000000, 2.204354290000000 ]- # 24 (Tl) - [ 2.240692130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.364535380000000, 0.615160810000000 ] - [ 0.000000000000000, 0.485808110000000, 2.204354290000000 ]dielectric_constant: - [ 15.202419300000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 13.527363579999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 14.532751260000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0307095400000000, 0.0244627400000000, -0.0102866900000000 ] - [ 0.0019356000000000, 0.0242825200000000, -0.0104047600000000 ] - [ 0.0001215000000000, 0.0242844700000000, -0.0104028400000000 ] - [ 0.0000722400000000, 0.0242827500000000, -0.0104034300000000 ] - [ 0.0003138500000000, -0.0242828400000000, -0.0104015900000000 ] - [ 0.0005105500000000, -0.0242820200000000, -0.0104027700000000 ] - [ -0.0000777600000000, -0.0242830100000000, -0.0104023000000000 ] - [ 0.0001425300000000, -0.0242830200000000, -0.0104022800000000 ] - [ 0.0115767400000000, -0.0371226400000000, 0.0343593700000000 ] - [ -0.0001075200000000, -0.0370813300000000, 0.0345281300000000 ] - [ -0.0001373000000000, -0.0370817800000000, 0.0345289400000000 ] - [ 0.0000803700000000, -0.0370795500000000, 0.0345276000000000 ] - [ -0.0003204900000000, 0.0370804700000000, 0.0345310800000000 ] - [ -0.0002998600000000, 0.0370805700000000, 0.0345266800000000 ] - [ 0.0000878900000000, 0.0370730500000000, 0.0345287800000000 ] - [ -0.0000626100000000, 0.0370798900000000, 0.0345282000000000 ] - [ -0.0117731700000000, -0.0168334000000000, 0.0064492800000000 ] - [ -0.0120269900000000, -0.0163889400000000, 0.0064302100000000 ] - [ -0.0117523400000000, -0.0169082100000000, 0.0064398200000000 ] - [ -0.0118343600000000, -0.0165736400000000, 0.0066357200000000 ] - [ 0.0139600800000000, 0.0231395100000000, 0.0087428100000000 ] - [ 0.0121325700000000, 0.0166178200000000, 0.0061306900000000 ] - [ 0.0115990100000000, 0.0167728300000000, 0.0063118900000000 ] - [ 0.0118926700000000, 0.0167602300000000, 0.0063029000000000 ] - [ 0.0114842700000000, -0.0173494500000000, 0.0063971500000000 ] - [ 0.0117400000000000, -0.0168949500000000, 0.0063749100000000 ] - [ 0.0116791000000000, -0.0171615200000000, 0.0061815700000000 ] - [ 0.0117602500000000, -0.0168180500000000, 0.0063839800000000 ] - [ -0.0113736900000000, 0.0171144500000000, 0.0067132000000000 ] - [ -0.0095441200000000, 0.0106131600000000, 0.0040635100000000 ] - [ -0.0116198600000000, 0.0169657700000000, 0.0065210700000000 ] - [ -0.0119123900000000, 0.0169579600000000, 0.0065115600000000 ] - [ 0.0047741900000000, -0.0178223900000000, 0.0060728500000000 ] - [ 0.0042722300000000, -0.0184523300000000, 0.0059119500000000 ] - [ 0.0043605200000000, -0.0178415900000000, 0.0059006200000000 ] - [ 0.0044080000000000, -0.0177385000000000, 0.0060003800000000 ] - [ -0.0028216200000000, 0.0214418800000000, 0.0108775600000000 ] - [ -0.0041771700000000, 0.0176867500000000, 0.0059740300000000 ] - [ -0.0043183400000000, 0.0178948700000000, 0.0061305000000000 ] - [ -0.0044348700000000, 0.0178308700000000, 0.0060370500000000 ] - [ -0.0044861100000000, -0.0172083300000000, 0.0060081500000000 ] - [ -0.0039864100000000, -0.0178495500000000, 0.0058363500000000 ] - [ -0.0043567500000000, -0.0179305900000000, 0.0059077100000000 ] - [ -0.0043990600000000, -0.0178270000000000, 0.0060088200000000 ] - [ 0.0045826700000000, 0.0179992300000000, 0.0059305200000000 ] - [ 0.0059544100000000, 0.0142123700000000, 0.0010608500000000 ] - [ 0.0043239800000000, 0.0178382600000000, 0.0058726800000000 ] - [ 0.0044406700000000, 0.0177736000000000, 0.0057824100000000 ] - [ 0.0000635200000000, 0.0262944500000000, 0.0136758500000000 ] - [ 0.0000625000000000, 0.0259596000000000, 0.0128123200000000 ] - [ -0.0001404400000000, 0.0258897600000000, 0.0133851900000000 ] - [ -0.0001401100000000, 0.0263634700000000, 0.0131024200000000 ] - [ -0.0015026200000000, -0.0257088700000000, 0.0127720100000000 ] - [ -0.0015119000000000, -0.0265429500000000, 0.0137174200000000 ] - [ 0.0000408800000000, -0.0261157800000000, 0.0132552200000000 ] - [ 0.0000410600000000, -0.0261370500000000, 0.0132335900000000 ] - [ 0.0001181900000000, -0.0067538100000000, 0.0222562100000000 ] - [ 0.0001208200000000, -0.0064125500000000, 0.0227792200000000 ] - [ 0.0002077900000000, -0.0063167000000000, 0.0225103900000000 ] - [ 0.0002097900000000, -0.0068447400000000, 0.0225275200000000 ] - [ 0.0000862300000000, 0.0064289900000000, 0.0226225800000000 ] - [ 0.0000897300000000, 0.0067315400000000, 0.0224132600000000 ] - [ -0.0002623700000000, 0.0064795100000000, 0.0226290000000000 ] - [ -0.0002608600000000, 0.0066847800000000, 0.0224038400000000 ] - [ -0.0015200100000000, -0.0143326600000000, -0.0182771200000000 ] - [ -0.0015299500000000, -0.0133366400000000, -0.0195668500000000 ] - [ 0.0001224800000000, -0.0135361100000000, -0.0191045800000000 ] - [ 0.0001198600000000, -0.0141293500000000, -0.0187464700000000 ] - [ 0.0001688000000000, 0.0140557300000000, -0.0188963900000000 ] - [ 0.0001649700000000, 0.0136205900000000, -0.0189568200000000 ] - [ 0.0000193200000000, 0.0139260200000000, -0.0188553500000000 ] - [ 0.0000202500000000, 0.0137395000000000, -0.0189953900000000 ] - [ -0.0000600300000000, 0.0150708400000000, -0.0207076200000000 ] - [ -0.0000507900000000, 0.0150731100000000, -0.0207090700000000 ] - [ 0.0001388200000000, 0.0150698000000000, -0.0207082200000000 ] - [ -0.0000013700000000, 0.0150745600000000, -0.0207097900000000 ] - [ 0.0110654600000000, -0.0152322300000000, -0.0207154400000000 ] - [ 0.0000356000000000, -0.0150728500000000, -0.0207109500000000 ] - [ -0.0001702700000000, -0.0150708100000000, -0.0207120000000000 ] - [ -0.0001583700000000, -0.0150727500000000, -0.0207094800000000 ] - [ 0.0002215100000000, 0.0009706800000000, -0.0605384500000000 ] - [ -0.0001511800000000, 0.0009679700000000, -0.0605378200000000 ] - [ 0.0011701600000000, 0.0009719000000000, -0.0605377500000000 ] - [ -0.0000140300000000, 0.0009686800000000, -0.0605361100000000 ] - [ 0.0003964200000000, -0.0009690700000000, -0.0605349700000000 ] - [ -0.0001276200000000, -0.0009679200000000, -0.0605379800000000 ] - [ -0.0007288200000000, -0.0009375000000000, -0.0605206600000000 ] - [ -0.0002891900000000, -0.0009693800000000, -0.0605370100000000 ] - [ -0.0002883500000000, -0.0039293800000000, 0.0149363100000000 ] - [ -0.0002892500000000, -0.0040579100000000, 0.0161680700000000 ] - [ 0.0000004900000000, -0.0039815800000000, 0.0156024400000000 ] - [ 0.0000015700000000, -0.0040067300000000, 0.0155048100000000 ] - [ 0.0016484700000000, 0.0042366400000000, 0.0161409900000000 ] - [ 0.0014985800000000, 0.0037184600000000, 0.0149517900000000 ] - [ -0.0001554700000000, 0.0035903400000000, 0.0156389500000000 ] - [ -0.0001538900000000, 0.0043970600000000, 0.0154680400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.1019069800000000, -0.0238708800000000 ] - [ 0.0000000000000000, 0.0231382400000000, -0.0108285000000000 ] - [ 0.0000000000000000, 0.0243772800000000, -0.0103300100000000 ] - [ 0.0000000000000000, 0.0244524600000000, -0.0103847100000000 ] - [ 0.0000000000000000, -0.0240829100000000, -0.0106029800000000 ] - [ 0.0000000000000000, -0.0244178800000000, -0.0102665900000000 ] - [ 0.0000000000000000, -0.0242854500000000, -0.0103794000000000 ] - [ 0.0000000000000000, -0.0243219900000000, -0.0103585700000000 ] - [ 0.0000000000000000, -0.0274015300000000, 0.0429278200000000 ] - [ 0.0000000000000000, -0.0365940100000000, 0.0350025100000000 ] - [ 0.0000000000000000, -0.0369232900000000, 0.0343385800000000 ] - [ 0.0000000000000000, -0.0370825300000000, 0.0344760300000000 ] - [ 0.0000000000000000, 0.0366939100000000, 0.0342931200000000 ] - [ 0.0000000000000000, 0.0371106700000000, 0.0345581200000000 ] - [ 0.0000000000000000, 0.0375795000000000, 0.0343613300000000 ] - [ 0.0000000000000000, 0.0370815600000000, 0.0345854900000000 ] - [ -0.0117384900000000, -0.0169122400000000, 0.0063966100000000 ] - [ -0.0121772200000000, -0.0168891100000000, 0.0062242200000000 ] - [ -0.0117354600000000, -0.0168233800000000, 0.0064257600000000 ] - [ -0.0115705100000000, -0.0168214100000000, 0.0062399100000000 ] - [ 0.0178650900000000, 0.0256491000000000, 0.0128279300000000 ] - [ 0.0117378800000000, 0.0171000700000000, 0.0061357000000000 ] - [ 0.0116477700000000, 0.0168265200000000, 0.0061185600000000 ] - [ 0.0117373000000000, 0.0169268200000000, 0.0064755700000000 ] - [ 0.0121772200000000, -0.0168891100000000, 0.0062242200000000 ] - [ 0.0117384900000000, -0.0169122400000000, 0.0063966100000000 ] - [ 0.0115705100000000, -0.0168214100000000, 0.0062399100000000 ] - [ 0.0117354600000000, -0.0168233800000000, 0.0064257600000000 ] - [ -0.0117378800000000, 0.0171000700000000, 0.0061357000000000 ] - [ -0.0178650900000000, 0.0256491000000000, 0.0128279300000000 ] - [ -0.0117373000000000, 0.0169268200000000, 0.0064755700000000 ] - [ -0.0116477700000000, 0.0168265200000000, 0.0061185600000000 ] - [ 0.0041596700000000, -0.0178885900000000, 0.0058960000000000 ] - [ 0.0043402700000000, -0.0180208200000000, 0.0058580400000000 ] - [ 0.0044844100000000, -0.0178829000000000, 0.0059403600000000 ] - [ 0.0044436900000000, -0.0176207900000000, 0.0059490200000000 ] - [ -0.0016877300000000, 0.0232607800000000, 0.0063268100000000 ] - [ -0.0045810700000000, 0.0176459200000000, 0.0058527700000000 ] - [ -0.0042658500000000, 0.0178797300000000, 0.0059462100000000 ] - [ -0.0043816200000000, 0.0178816600000000, 0.0060409600000000 ] - [ -0.0043402700000000, -0.0180208200000000, 0.0058580400000000 ] - [ -0.0041596700000000, -0.0178885900000000, 0.0058960000000000 ] - [ -0.0044436900000000, -0.0176207900000000, 0.0059490200000000 ] - [ -0.0044844100000000, -0.0178829000000000, 0.0059403600000000 ] - [ 0.0045810700000000, 0.0176459200000000, 0.0058527700000000 ] - [ 0.0016877300000000, 0.0232607800000000, 0.0063268100000000 ] - [ 0.0043816200000000, 0.0178816600000000, 0.0060409600000000 ] - [ 0.0042658500000000, 0.0178797300000000, 0.0059462100000000 ] - [ -0.0001002900000000, 0.0262492200000000, 0.0130604800000000 ] - [ 0.0001002900000000, 0.0262492200000000, 0.0130604800000000 ] - [ 0.0001356500000000, 0.0261246800000000, 0.0133667400000000 ] - [ -0.0001356500000000, 0.0261246800000000, 0.0133667400000000 ] - [ -0.0001391400000000, -0.0262446600000000, 0.0131930000000000 ] - [ 0.0001391400000000, -0.0262446600000000, 0.0131930000000000 ] - [ -0.0000357700000000, -0.0261321700000000, 0.0132574600000000 ] - [ 0.0000357700000000, -0.0261321700000000, 0.0132574600000000 ] - [ -0.0000622900000000, -0.0064066000000000, 0.0224658300000000 ] - [ 0.0000622900000000, -0.0064066000000000, 0.0224658300000000 ] - [ -0.0001828200000000, -0.0066387900000000, 0.0223324300000000 ] - [ 0.0001828200000000, -0.0066387900000000, 0.0223324300000000 ] - [ 0.0001251700000000, 0.0065100400000000, 0.0224705600000000 ] - [ -0.0001251700000000, 0.0065100400000000, 0.0224705600000000 ] - [ -0.0000650200000000, 0.0066284800000000, 0.0227710200000000 ] - [ 0.0000650200000000, 0.0066284800000000, 0.0227710200000000 ] - [ -0.0000883500000000, -0.0147100400000000, -0.0184871600000000 ] - [ 0.0000883500000000, -0.0147100400000000, -0.0184871600000000 ] - [ -0.0001600800000000, -0.0135931800000000, -0.0186876800000000 ] - [ 0.0001600800000000, -0.0135931800000000, -0.0186876800000000 ] - [ -0.0001173700000000, 0.0137776000000000, -0.0190332100000000 ] - [ 0.0001173700000000, 0.0137776000000000, -0.0190332100000000 ] - [ 0.0001871200000000, 0.0138690900000000, -0.0190034500000000 ] - [ -0.0001871200000000, 0.0138690900000000, -0.0190034500000000 ] - [ 0.0000000000000000, 0.0161966100000000, -0.0210130600000000 ] - [ 0.0000000000000000, 0.0151258700000000, -0.0206971500000000 ] - [ 0.0000000000000000, 0.0152559700000000, -0.0207652500000000 ] - [ 0.0000000000000000, 0.0151254500000000, -0.0207445700000000 ] - [ 0.0000000000000000, 0.0718133100000000, -0.0270255800000000 ] - [ 0.0000000000000000, -0.0148036100000000, -0.0204065100000000 ] - [ 0.0000000000000000, -0.0152939300000000, -0.0206078900000000 ] - [ 0.0000000000000000, -0.0151058300000000, -0.0207529500000000 ] - [ 0.0000000000000000, -0.0008761200000000, -0.0604601000000000 ] - [ 0.0000000000000000, 0.0009047800000000, -0.0605367300000000 ] - [ 0.0000000000000000, 0.0003390500000000, -0.0611270200000000 ] - [ 0.0000000000000000, 0.0009128000000000, -0.0605985400000000 ] - [ 0.0000000000000000, -0.0001524000000000, -0.0614573500000000 ] - [ 0.0000000000000000, -0.0010052100000000, -0.0604806900000000 ] - [ 0.0000000000000000, 0.0006938800000000, -0.0590262900000000 ] - [ 0.0000000000000000, -0.0010406000000000, -0.0605975800000000 ] - [ -0.0000887000000000, -0.0039160000000000, 0.0154373200000000 ] - [ 0.0000887000000000, -0.0039160000000000, 0.0154373200000000 ] - [ -0.0000264300000000, -0.0040279400000000, 0.0155564900000000 ] - [ 0.0000264300000000, -0.0040279400000000, 0.0155564900000000 ] - [ 0.0002421700000000, 0.0048917800000000, 0.0151859400000000 ] - [ -0.0002421700000000, 0.0048917800000000, 0.0151859400000000 ] - [ -0.0001848900000000, 0.0035536300000000, 0.0158477800000000 ] - [ 0.0001848900000000, 0.0035536300000000, 0.0158477800000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.1457232200000000, 0.0040513000000000 ] - [ 0.0000000000000000, 0.0254234100000000, -0.0099783300000000 ] - [ 0.0000000000000000, 0.0241901500000000, -0.0104775000000000 ] - [ 0.0000000000000000, 0.0241156300000000, -0.0104224000000000 ] - [ 0.0000000000000000, -0.0244826200000000, -0.0102030700000000 ] - [ 0.0000000000000000, -0.0241484400000000, -0.0105401700000000 ] - [ 0.0000000000000000, -0.0242797400000000, -0.0104292000000000 ] - [ 0.0000000000000000, -0.0242447300000000, -0.0104471400000000 ] - [ 0.0000000000000000, -0.0469281500000000, 0.0258732300000000 ] - [ 0.0000000000000000, -0.0375621000000000, 0.0340543300000000 ] - [ 0.0000000000000000, -0.0372368200000000, 0.0347217000000000 ] - [ 0.0000000000000000, -0.0370749600000000, 0.0345796800000000 ] - [ 0.0000000000000000, 0.0374501500000000, 0.0347680900000000 ] - [ 0.0000000000000000, 0.0370471800000000, 0.0344986200000000 ] - [ 0.0000000000000000, 0.0365835900000000, 0.0346921400000000 ] - [ 0.0000000000000000, 0.0370756300000000, 0.0344704400000000 ] - [ -0.0117726600000000, -0.0168107300000000, 0.0064241700000000 ] - [ -0.0113329500000000, -0.0168271100000000, 0.0065970400000000 ] - [ -0.0117778300000000, -0.0168989200000000, 0.0063944700000000 ] - [ -0.0119376800000000, -0.0169046200000000, 0.0065835400000000 ] - [ 0.0057690600000000, 0.0082696300000000, 0.0000537400000000 ] - [ 0.0117847800000000, 0.0166246600000000, 0.0066801300000000 ] - [ 0.0118643500000000, 0.0168977400000000, 0.0067097800000000 ] - [ 0.0117755200000000, 0.0167991700000000, 0.0063463000000000 ] - [ 0.0113329500000000, -0.0168271100000000, 0.0065970400000000 ] - [ 0.0117726600000000, -0.0168107300000000, 0.0064241700000000 ] - [ 0.0119376800000000, -0.0169046200000000, 0.0065835400000000 ] - [ 0.0117778300000000, -0.0168989200000000, 0.0063944700000000 ] - [ -0.0117847800000000, 0.0166246600000000, 0.0066801300000000 ] - [ -0.0057690600000000, 0.0082696300000000, 0.0000537400000000 ] - [ -0.0117755200000000, 0.0167991700000000, 0.0063463000000000 ] - [ -0.0118643500000000, 0.0168977400000000, 0.0067097800000000 ] - [ 0.0045972000000000, -0.0177751900000000, 0.0060104200000000 ] - [ 0.0044072200000000, -0.0176567500000000, 0.0060562000000000 ] - [ 0.0042750500000000, -0.0177820300000000, 0.0059681400000000 ] - [ 0.0043173200000000, -0.0180460300000000, 0.0059581000000000 ] - [ -0.0071000500000000, 0.0123908800000000, 0.0055424400000000 ] - [ -0.0041803700000000, 0.0180201800000000, 0.0060554700000000 ] - [ -0.0044930300000000, 0.0177825800000000, 0.0059604900000000 ] - [ -0.0043769300000000, 0.0177830500000000, 0.0058667500000000 ] - [ -0.0044072200000000, -0.0176567500000000, 0.0060562000000000 ] - [ -0.0045972000000000, -0.0177751900000000, 0.0060104200000000 ] - [ -0.0043173200000000, -0.0180460300000000, 0.0059581000000000 ] - [ -0.0042750500000000, -0.0177820300000000, 0.0059681400000000 ] - [ 0.0041803700000000, 0.0180201800000000, 0.0060554700000000 ] - [ 0.0071000500000000, 0.0123908800000000, 0.0055424400000000 ] - [ 0.0043769300000000, 0.0177830500000000, 0.0058667500000000 ] - [ 0.0044930300000000, 0.0177825800000000, 0.0059604900000000 ] - [ 0.0001028400000000, 0.0260052900000000, 0.0134226100000000 ] - [ -0.0001028400000000, 0.0260052900000000, 0.0134226100000000 ] - [ -0.0001351400000000, 0.0261281400000000, 0.0131253100000000 ] - [ 0.0001351400000000, 0.0261281400000000, 0.0131253100000000 ] - [ 0.0001412800000000, -0.0260126000000000, 0.0133008600000000 ] - [ -0.0001412800000000, -0.0260126000000000, 0.0133008600000000 ] - [ 0.0000357500000000, -0.0261201000000000, 0.0132355400000000 ] - [ -0.0000357500000000, -0.0261201000000000, 0.0132355400000000 ] - [ 0.0000593900000000, -0.0067595300000000, 0.0225707000000000 ] - [ -0.0000593900000000, -0.0067595300000000, 0.0225707000000000 ] - [ 0.0001825600000000, -0.0065238300000000, 0.0227055800000000 ] - [ -0.0001825600000000, -0.0065238300000000, 0.0227055800000000 ] - [ -0.0001244100000000, 0.0066543800000000, 0.0225651200000000 ] - [ 0.0001244100000000, 0.0066543800000000, 0.0225651200000000 ] - [ 0.0000629000000000, 0.0065355600000000, 0.0222679800000000 ] - [ -0.0000629000000000, 0.0065355600000000, 0.0222679800000000 ] - [ 0.0000863700000000, -0.0129519500000000, -0.0193619500000000 ] - [ -0.0000863700000000, -0.0129519500000000, -0.0193619500000000 ] - [ 0.0001643000000000, -0.0140743800000000, -0.0191633200000000 ] - [ -0.0001643000000000, -0.0140743800000000, -0.0191633200000000 ] - [ 0.0001153800000000, 0.0138878900000000, -0.0188192300000000 ] - [ -0.0001153800000000, 0.0138878900000000, -0.0188192300000000 ] - [ -0.0001824700000000, 0.0138000000000000, -0.0188498300000000 ] - [ 0.0001824700000000, 0.0138000000000000, -0.0188498300000000 ] - [ 0.0000000000000000, 0.0139470300000000, -0.0204096600000000 ] - [ 0.0000000000000000, 0.0150194800000000, -0.0207190800000000 ] - [ 0.0000000000000000, 0.0148899800000000, -0.0206491100000000 ] - [ 0.0000000000000000, 0.0150197800000000, -0.0206715100000000 ] - [ 0.0000000000000000, -0.0973405300000000, -0.0151376000000000 ] - [ 0.0000000000000000, -0.0153471000000000, -0.0210059900000000 ] - [ 0.0000000000000000, -0.0148532000000000, -0.0208067800000000 ] - [ 0.0000000000000000, -0.0150414100000000, -0.0206628600000000 ] - [ 0.0000000000000000, 0.0028080800000000, -0.0606109500000000 ] - [ 0.0000000000000000, 0.0010344700000000, -0.0605398200000000 ] - [ 0.0000000000000000, 0.0016014600000000, -0.0599603700000000 ] - [ 0.0000000000000000, 0.0010243300000000, -0.0604791700000000 ] - [ 0.0000000000000000, -0.0017716000000000, -0.0596201000000000 ] - [ 0.0000000000000000, -0.0009341200000000, -0.0605947400000000 ] - [ 0.0000000000000000, -0.0026555100000000, -0.0620793900000000 ] - [ 0.0000000000000000, -0.0008966400000000, -0.0604778400000000 ] - [ 0.0000914600000000, -0.0040697900000000, 0.0156734700000000 ] - [ -0.0000914600000000, -0.0040697900000000, 0.0156734700000000 ] - [ 0.0000259600000000, -0.0039586600000000, 0.0155508100000000 ] - [ -0.0000259600000000, -0.0039586600000000, 0.0155508100000000 ] - [ -0.0002369500000000, 0.0030898300000000, 0.0159119500000000 ] - [ 0.0002369500000000, 0.0030898300000000, 0.0159119500000000 ] - [ 0.0001840300000000, 0.0044252800000000, 0.0152638500000000 ] - [ -0.0001840300000000, 0.0044252800000000, 0.0152638500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0099991200000000, -0.1363706500000000 ] - [ 0.0000000000000000, 0.0238518900000000, -0.0107002000000000 ] - [ 0.0000000000000000, 0.0243557100000000, -0.0103449900000000 ] - [ 0.0000000000000000, 0.0243015500000000, -0.0104083000000000 ] - [ 0.0000000000000000, -0.0240833900000000, -0.0104898600000000 ] - [ 0.0000000000000000, -0.0244209000000000, -0.0101852300000000 ] - [ 0.0000000000000000, -0.0243067800000000, -0.0102822200000000 ] - [ 0.0000000000000000, -0.0243269300000000, -0.0103713200000000 ] - [ 0.0000000000000000, -0.0233635800000000, 0.1296636200000000 ] - [ 0.0000000000000000, -0.0368167800000000, 0.0343916900000000 ] - [ 0.0000000000000000, -0.0371964900000000, 0.0348279500000000 ] - [ 0.0000000000000000, -0.0369628700000000, 0.0345816800000000 ] - [ 0.0000000000000000, 0.0367560200000000, 0.0344161100000000 ] - [ 0.0000000000000000, 0.0370883800000000, 0.0343906500000000 ] - [ 0.0000000000000000, 0.0374201000000000, 0.0346452500000000 ] - [ 0.0000000000000000, 0.0371305100000000, 0.0345864100000000 ] - [ -0.0117930100000000, -0.0169522200000000, 0.0064177400000000 ] - [ -0.0118539000000000, -0.0171557900000000, 0.0068790100000000 ] - [ -0.0117471100000000, -0.0168583200000000, 0.0064398100000000 ] - [ -0.0115451500000000, -0.0167456300000000, 0.0065015500000000 ] - [ 0.0123625800000000, 0.0158576800000000, 0.0099356300000000 ] - [ 0.0116656400000000, 0.0167354300000000, 0.0062394300000000 ] - [ 0.0117925600000000, 0.0169553500000000, 0.0065433700000000 ] - [ 0.0118262800000000, 0.0167620500000000, 0.0062708900000000 ] - [ 0.0118539000000000, -0.0171557900000000, 0.0068790100000000 ] - [ 0.0117930100000000, -0.0169522200000000, 0.0064177400000000 ] - [ 0.0115451500000000, -0.0167456300000000, 0.0065015500000000 ] - [ 0.0117471100000000, -0.0168583200000000, 0.0064398100000000 ] - [ -0.0116656400000000, 0.0167354300000000, 0.0062394300000000 ] - [ -0.0123625800000000, 0.0158576800000000, 0.0099356300000000 ] - [ -0.0118262800000000, 0.0167620500000000, 0.0062708900000000 ] - [ -0.0117925600000000, 0.0169553500000000, 0.0065433700000000 ] - [ 0.0042117100000000, -0.0178701600000000, 0.0060542900000000 ] - [ 0.0046995600000000, -0.0174190000000000, 0.0068708100000000 ] - [ 0.0044148300000000, -0.0178751600000000, 0.0059251000000000 ] - [ 0.0046432600000000, -0.0178743200000000, 0.0059108200000000 ] - [ 0.0011261700000000, 0.0255258700000000, 0.0123857300000000 ] - [ -0.0042971400000000, 0.0175624900000000, 0.0062372600000000 ] - [ -0.0043992500000000, 0.0177264300000000, 0.0057224700000000 ] - [ -0.0044113400000000, 0.0178493800000000, 0.0059064200000000 ] - [ -0.0046995600000000, -0.0174190000000000, 0.0068708100000000 ] - [ -0.0042117100000000, -0.0178701600000000, 0.0060542900000000 ] - [ -0.0046432600000000, -0.0178743200000000, 0.0059108200000000 ] - [ -0.0044148300000000, -0.0178751600000000, 0.0059251000000000 ] - [ 0.0042971400000000, 0.0175624900000000, 0.0062372600000000 ] - [ -0.0011261700000000, 0.0255258700000000, 0.0123857300000000 ] - [ 0.0044113400000000, 0.0178493800000000, 0.0059064200000000 ] - [ 0.0043992500000000, 0.0177264300000000, 0.0057224700000000 ] - [ 0.0000431500000000, 0.0257939100000000, 0.0128421300000000 ] - [ -0.0000431500000000, 0.0257939100000000, 0.0128421300000000 ] - [ 0.0001683700000000, 0.0262481900000000, 0.0134028300000000 ] - [ -0.0001683700000000, 0.0262481900000000, 0.0134028300000000 ] - [ 0.0001891300000000, -0.0257768700000000, 0.0124410900000000 ] - [ -0.0001891300000000, -0.0257768700000000, 0.0124410900000000 ] - [ -0.0001671000000000, -0.0260466800000000, 0.0134475600000000 ] - [ 0.0001671000000000, -0.0260466800000000, 0.0134475600000000 ] - [ -0.0000224100000000, -0.0067156700000000, 0.0227085400000000 ] - [ 0.0000224100000000, -0.0067156700000000, 0.0227085400000000 ] - [ -0.0000273800000000, -0.0066864600000000, 0.0224006700000000 ] - [ 0.0000273800000000, -0.0066864600000000, 0.0224006700000000 ] - [ -0.0001950000000000, 0.0066960600000000, 0.0227603600000000 ] - [ 0.0001950000000000, 0.0066960600000000, 0.0227603600000000 ] - [ 0.0000003900000000, 0.0066556100000000, 0.0227041400000000 ] - [ -0.0000003900000000, 0.0066556100000000, 0.0227041400000000 ] - [ -0.0001821500000000, -0.0134926700000000, -0.0191240200000000 ] - [ 0.0001821500000000, -0.0134926700000000, -0.0191240200000000 ] - [ 0.0000050600000000, -0.0140026500000000, -0.0188776800000000 ] - [ -0.0000050600000000, -0.0140026500000000, -0.0188776800000000 ] - [ 0.0000779000000000, 0.0139448100000000, -0.0187380600000000 ] - [ -0.0000779000000000, 0.0139448100000000, -0.0187380600000000 ] - [ 0.0001320900000000, 0.0137480500000000, -0.0191259500000000 ] - [ -0.0001320900000000, 0.0137480500000000, -0.0191259500000000 ] - [ 0.0000000000000000, 0.0155897500000000, -0.0205802600000000 ] - [ 0.0000000000000000, 0.0152289600000000, -0.0206918900000000 ] - [ 0.0000000000000000, 0.0151230500000000, -0.0207931400000000 ] - [ 0.0000000000000000, 0.0150586100000000, -0.0207058900000000 ] - [ 0.0000000000000000, -0.0291442600000000, -0.0135081100000000 ] - [ 0.0000000000000000, -0.0148448600000000, -0.0203905800000000 ] - [ 0.0000000000000000, -0.0150466400000000, -0.0207430900000000 ] - [ 0.0000000000000000, -0.0150388400000000, -0.0207222700000000 ] - [ 0.0000000000000000, 0.0002529400000000, -0.0604485200000000 ] - [ 0.0000000000000000, 0.0010887500000000, -0.0605529500000000 ] - [ 0.0000000000000000, 0.0002250700000000, -0.0606579600000000 ] - [ 0.0000000000000000, 0.0008870000000000, -0.0605273900000000 ] - [ 0.0000000000000000, -0.0003171800000000, -0.0609064100000000 ] - [ 0.0000000000000000, -0.0009924200000000, -0.0605821800000000 ] - [ 0.0000000000000000, 0.0003322800000000, -0.0590207700000000 ] - [ 0.0000000000000000, -0.0009202800000000, -0.0605900100000000 ] - [ -0.0002467100000000, -0.0038787000000000, 0.0149666400000000 ] - [ 0.0002467100000000, -0.0038787000000000, 0.0149666400000000 ] - [ 0.0000550600000000, -0.0039838400000000, 0.0155343500000000 ] - [ -0.0000550600000000, -0.0039838400000000, 0.0155343500000000 ] - [ 0.0002782900000000, 0.0037028700000000, 0.0163947100000000 ] - [ -0.0002782900000000, 0.0037028700000000, 0.0163947100000000 ] - [ 0.0001405000000000, 0.0041162100000000, 0.0155577800000000 ] - [ -0.0001405000000000, 0.0041162100000000, 0.0155577800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0379536000000000, 0.1101280900000000 ] - [ 0.0000000000000000, 0.0247015600000000, -0.0101126700000000 ] - [ 0.0000000000000000, 0.0242076800000000, -0.0104611800000000 ] - [ 0.0000000000000000, 0.0242632800000000, -0.0103986800000000 ] - [ 0.0000000000000000, -0.0244824500000000, -0.0103110400000000 ] - [ 0.0000000000000000, -0.0241468400000000, -0.0106179000000000 ] - [ 0.0000000000000000, -0.0242563800000000, -0.0105264900000000 ] - [ 0.0000000000000000, -0.0242376600000000, -0.0104356700000000 ] - [ 0.0000000000000000, -0.0500253200000000, -0.0554936600000000 ] - [ 0.0000000000000000, -0.0373365200000000, 0.0346723600000000 ] - [ 0.0000000000000000, -0.0369650000000000, 0.0342234900000000 ] - [ 0.0000000000000000, -0.0371946500000000, 0.0344728500000000 ] - [ 0.0000000000000000, 0.0374145300000000, 0.0346306500000000 ] - [ 0.0000000000000000, 0.0370731900000000, 0.0346653500000000 ] - [ 0.0000000000000000, 0.0367455900000000, 0.0344127200000000 ] - [ 0.0000000000000000, 0.0370289100000000, 0.0344680700000000 ] - [ -0.0117197700000000, -0.0167769900000000, 0.0064051800000000 ] - [ -0.0116568600000000, -0.0165743800000000, 0.0059358600000000 ] - [ -0.0117670500000000, -0.0168682300000000, 0.0063832200000000 ] - [ -0.0119704800000000, -0.0169785900000000, 0.0063270200000000 ] - [ 0.0111052300000000, 0.0178121300000000, 0.0028517300000000 ] - [ 0.0118447200000000, 0.0169879400000000, 0.0065834500000000 ] - [ 0.0117212700000000, 0.0167734200000000, 0.0062773100000000 ] - [ 0.0116871000000000, 0.0169643200000000, 0.0065528200000000 ] - [ 0.0116568600000000, -0.0165743800000000, 0.0059358600000000 ] - [ 0.0117197700000000, -0.0167769900000000, 0.0064051800000000 ] - [ 0.0119704800000000, -0.0169785900000000, 0.0063270200000000 ] - [ 0.0117670500000000, -0.0168682300000000, 0.0063832200000000 ] - [ -0.0118447200000000, 0.0169879400000000, 0.0065834500000000 ] - [ -0.0111052300000000, 0.0178121300000000, 0.0028517300000000 ] - [ -0.0116871000000000, 0.0169643200000000, 0.0065528200000000 ] - [ -0.0117212700000000, 0.0167734200000000, 0.0062773100000000 ] - [ 0.0045455900000000, -0.0178021600000000, 0.0058552600000000 ] - [ 0.0040591200000000, -0.0182495400000000, 0.0050230800000000 ] - [ 0.0043441200000000, -0.0177937300000000, 0.0059858200000000 ] - [ 0.0041126400000000, -0.0177994700000000, 0.0060016300000000 ] - [ -0.0098010300000000, 0.0102110300000000, -0.0002968800000000 ] - [ -0.0044568600000000, 0.0180948700000000, 0.0056720400000000 ] - [ -0.0043617300000000, 0.0179428400000000, 0.0061861100000000 ] - [ -0.0043487700000000, 0.0178215000000000, 0.0060046500000000 ] - [ -0.0040591200000000, -0.0182495400000000, 0.0050230800000000 ] - [ -0.0045455900000000, -0.0178021600000000, 0.0058552600000000 ] - [ -0.0041126400000000, -0.0177994700000000, 0.0060016300000000 ] - [ -0.0043441200000000, -0.0177937300000000, 0.0059858200000000 ] - [ 0.0044568600000000, 0.0180948700000000, 0.0056720400000000 ] - [ 0.0098010300000000, 0.0102110300000000, -0.0002968800000000 ] - [ 0.0043487700000000, 0.0178215000000000, 0.0060046500000000 ] - [ 0.0043617300000000, 0.0179428400000000, 0.0061861100000000 ] - [ -0.0000442500000000, 0.0264624000000000, 0.0136635100000000 ] - [ 0.0000442500000000, 0.0264624000000000, 0.0136635100000000 ] - [ -0.0001672400000000, 0.0260081300000000, 0.0130823600000000 ] - [ 0.0001672400000000, 0.0260081300000000, 0.0130823600000000 ] - [ -0.0001892300000000, -0.0264680800000000, 0.0140534200000000 ] - [ 0.0001892300000000, -0.0264680800000000, 0.0140534200000000 ] - [ 0.0001652800000000, -0.0262075700000000, 0.0130435900000000 ] - [ -0.0001652800000000, -0.0262075700000000, 0.0130435900000000 ] - [ 0.0000234600000000, -0.0064469000000000, 0.0223192100000000 ] - [ -0.0000234600000000, -0.0064469000000000, 0.0223192100000000 ] - [ 0.0000254200000000, -0.0064765000000000, 0.0226353300000000 ] - [ -0.0000254200000000, -0.0064765000000000, 0.0226353300000000 ] - [ 0.0001995300000000, 0.0064645800000000, 0.0222726100000000 ] - [ -0.0001995300000000, 0.0064645800000000, 0.0222726100000000 ] - [ 0.0000000600000000, 0.0065073900000000, 0.0223323700000000 ] - [ -0.0000000600000000, 0.0065073900000000, 0.0223323700000000 ] - [ 0.0001827500000000, -0.0141658200000000, -0.0187249400000000 ] - [ -0.0001827500000000, -0.0141658200000000, -0.0187249400000000 ] - [ -0.0000061800000000, -0.0136683100000000, -0.0189683100000000 ] - [ 0.0000061800000000, -0.0136683100000000, -0.0189683100000000 ] - [ -0.0000801000000000, 0.0137215700000000, -0.0191179400000000 ] - [ 0.0000801000000000, 0.0137215700000000, -0.0191179400000000 ] - [ -0.0001318900000000, 0.0139216100000000, -0.0187275200000000 ] - [ 0.0001318900000000, 0.0139216100000000, -0.0187275200000000 ] - [ 0.0000000000000000, 0.0145499400000000, -0.0208275500000000 ] - [ 0.0000000000000000, 0.0149174200000000, -0.0207265500000000 ] - [ 0.0000000000000000, 0.0150255200000000, -0.0206304800000000 ] - [ 0.0000000000000000, 0.0150884800000000, -0.0207118600000000 ] - [ 0.0000000000000000, -0.0010989200000000, -0.0278501800000000 ] - [ 0.0000000000000000, -0.0152876500000000, -0.0210308400000000 ] - [ 0.0000000000000000, -0.0150970700000000, -0.0206717000000000 ] - [ 0.0000000000000000, -0.0151079300000000, -0.0206967400000000 ] - [ 0.0000000000000000, 0.0016704200000000, -0.0606197100000000 ] - [ 0.0000000000000000, 0.0008499400000000, -0.0605232900000000 ] - [ 0.0000000000000000, 0.0017009000000000, -0.0604139900000000 ] - [ 0.0000000000000000, 0.0010505900000000, -0.0605499000000000 ] - [ 0.0000000000000000, -0.0016354800000000, -0.0601448700000000 ] - [ 0.0000000000000000, -0.0009450700000000, -0.0604932400000000 ] - [ 0.0000000000000000, -0.0023263900000000, -0.0620749700000000 ] - [ 0.0000000000000000, -0.0010180000000000, -0.0604875100000000 ] - [ 0.0002398400000000, -0.0041067300000000, 0.0161213500000000 ] - [ -0.0002398400000000, -0.0041067300000000, 0.0161213500000000 ] - [ -0.0000535900000000, -0.0040017000000000, 0.0155721300000000 ] - [ 0.0000535900000000, -0.0040017000000000, 0.0155721300000000 ] - [ -0.0002635300000000, 0.0042781000000000, 0.0147150500000000 ] - [ 0.0002635300000000, 0.0042781000000000, 0.0147150500000000 ] - [ -0.0001408800000000, 0.0038727600000000, 0.0155480100000000 ] - [ 0.0001408800000000, 0.0038727600000000, 0.0155480100000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0115761300000000, 0.0243412800000000, -0.0102096000000000 ] - [ -0.0001075400000000, 0.0242790100000000, -0.0104058700000000 ] - [ -0.0001372900000000, 0.0242825400000000, -0.0104027400000000 ] - [ 0.0000803300000000, 0.0242833700000000, -0.0104036300000000 ] - [ -0.0003204900000000, -0.0242829100000000, -0.0104058300000000 ] - [ -0.0002999100000000, -0.0242831800000000, -0.0104036000000000 ] - [ 0.0000879400000000, -0.0242819600000000, -0.0104055400000000 ] - [ -0.0000626500000000, -0.0242831100000000, -0.0104028400000000 ] - [ -0.1207494300000000, -0.0387372300000000, 0.0337348700000000 ] - [ 0.0003596000000000, -0.0370673500000000, 0.0345329000000000 ] - [ 0.0000216600000000, -0.0370807500000000, 0.0345251700000000 ] - [ 0.0000674100000000, -0.0370799500000000, 0.0345272100000000 ] - [ 0.0002719200000000, 0.0370782100000000, 0.0345282800000000 ] - [ -0.0001186000000000, 0.0370800400000000, 0.0345279700000000 ] - [ -0.0000520600000000, 0.0370807500000000, 0.0345287500000000 ] - [ 0.0000379100000000, 0.0370800300000000, 0.0345274400000000 ] - [ -0.0117353600000000, -0.0167003000000000, 0.0065322400000000 ] - [ -0.0116403400000000, -0.0171883200000000, 0.0067532800000000 ] - [ -0.0117284900000000, -0.0168273100000000, 0.0064329600000000 ] - [ -0.0117736900000000, -0.0169568700000000, 0.0063727600000000 ] - [ 0.0099646600000000, 0.0229662000000000, -0.0007597300000000 ] - [ 0.0117729200000000, 0.0168203400000000, 0.0063876500000000 ] - [ 0.0117618600000000, 0.0168668000000000, 0.0064261300000000 ] - [ 0.0118902700000000, 0.0168896500000000, 0.0063669200000000 ] - [ 0.0118763300000000, -0.0165379800000000, 0.0060654500000000 ] - [ 0.0117757200000000, -0.0170227100000000, 0.0062935300000000 ] - [ 0.0117376800000000, -0.0167695300000000, 0.0064497800000000 ] - [ 0.0117844800000000, -0.0169000400000000, 0.0063913000000000 ] - [ -0.0117394300000000, 0.0169002900000000, 0.0064428800000000 ] - [ -0.0135743700000000, 0.0107828500000000, 0.0135928900000000 ] - [ -0.0116232500000000, 0.0168372100000000, 0.0064569600000000 ] - [ -0.0117510500000000, 0.0168600400000000, 0.0063965900000000 ] - [ 0.0043394300000000, -0.0178072200000000, 0.0059669300000000 ] - [ 0.0048554900000000, -0.0173539200000000, 0.0061305500000000 ] - [ 0.0043949300000000, -0.0178422400000000, 0.0060006400000000 ] - [ 0.0044003200000000, -0.0179088100000000, 0.0059314700000000 ] - [ 0.0387626100000000, 0.0508827800000000, 0.0156054500000000 ] - [ -0.0019791100000000, 0.0188563400000000, 0.0065844900000000 ] - [ -0.0043696900000000, 0.0177434900000000, 0.0059318200000000 ] - [ -0.0044277000000000, 0.0178613600000000, 0.0059572200000000 ] - [ -0.0039005700000000, -0.0183162300000000, 0.0057876900000000 ] - [ -0.0044191700000000, -0.0178622600000000, 0.0059446200000000 ] - [ -0.0043587600000000, -0.0177573900000000, 0.0059783100000000 ] - [ -0.0043643200000000, -0.0178268200000000, 0.0059088100000000 ] - [ 0.0068193300000000, 0.0167939600000000, 0.0053099600000000 ] - [ 0.0462350900000000, -0.0136282100000000, -0.0031291000000000 ] - [ 0.0043311800000000, 0.0178092600000000, 0.0059537200000000 ] - [ 0.0043895700000000, 0.0179252500000000, 0.0059735700000000 ] - [ 0.0000122700000000, 0.0261154600000000, 0.0130363700000000 ] - [ 0.0000138100000000, 0.0261359200000000, 0.0134465100000000 ] - [ -0.0000314100000000, 0.0262325000000000, 0.0132341200000000 ] - [ -0.0000323300000000, 0.0260214900000000, 0.0132541700000000 ] - [ 0.0082527800000000, -0.0247187700000000, 0.0149904000000000 ] - [ 0.0081642000000000, -0.0275155300000000, 0.0115281900000000 ] - [ -0.0000151400000000, -0.0261533100000000, 0.0132061500000000 ] - [ -0.0000139900000000, -0.0260984700000000, 0.0132842700000000 ] - [ -0.0001342000000000, -0.0065753900000000, 0.0225224700000000 ] - [ -0.0001255700000000, -0.0065942300000000, 0.0225138300000000 ] - [ -0.0000357100000000, -0.0066261900000000, 0.0225603700000000 ] - [ -0.0000337000000000, -0.0065365700000000, 0.0224775300000000 ] - [ -0.0003255600000000, 0.0062740500000000, 0.0230307400000000 ] - [ -0.0003552900000000, 0.0068788200000000, 0.0220259600000000 ] - [ 0.0001249600000000, 0.0067671600000000, 0.0223194000000000 ] - [ 0.0001269700000000, 0.0063936400000000, 0.0227159900000000 ] - [ 0.0008014900000000, -0.0146655600000000, -0.0186633100000000 ] - [ 0.0008027500000000, -0.0129951200000000, -0.0191666900000000 ] - [ 0.0000067200000000, -0.0138104800000000, -0.0189428700000000 ] - [ 0.0000052700000000, -0.0138575300000000, -0.0189068400000000 ] - [ 0.0001538800000000, 0.0136892300000000, -0.0188646600000000 ] - [ 0.0001492100000000, 0.0139748500000000, -0.0189981200000000 ] - [ -0.0000669200000000, 0.0136055300000000, -0.0190602500000000 ] - [ -0.0000668000000000, 0.0140609400000000, -0.0187919500000000 ] - [ 0.0002614200000000, 0.0150749600000000, -0.0207162400000000 ] - [ 0.0000094100000000, 0.0150714000000000, -0.0207101500000000 ] - [ -0.0000607000000000, 0.0150725000000000, -0.0207106000000000 ] - [ 0.0000060600000000, 0.0150736700000000, -0.0207094900000000 ] - [ 0.0044007000000000, -0.0151036300000000, -0.0206970100000000 ] - [ 0.0000911300000000, -0.0150706200000000, -0.0207080200000000 ] - [ -0.0000033700000000, -0.0150734900000000, -0.0207081200000000 ] - [ -0.0000293800000000, -0.0150738600000000, -0.0207096800000000 ] - [ 0.0004544900000000, 0.0009923500000000, -0.0605496400000000 ] - [ 0.0002115900000000, 0.0009728600000000, -0.0605380900000000 ] - [ -0.0010589400000000, 0.0009668100000000, -0.0605387400000000 ] - [ 0.0001460500000000, 0.0009680700000000, -0.0605380200000000 ] - [ -0.0000491000000000, -0.0009662800000000, -0.0605392700000000 ] - [ 0.0001395600000000, -0.0009696200000000, -0.0605373700000000 ] - [ 0.0002883700000000, -0.0009648700000000, -0.0605375300000000 ] - [ 0.0000727900000000, -0.0009681100000000, -0.0605380200000000 ] - [ 0.0005315800000000, -0.0040765500000000, 0.0167991000000000 ] - [ 0.0005327600000000, -0.0039123700000000, 0.0142966000000000 ] - [ 0.0000773900000000, -0.0039609500000000, 0.0155141800000000 ] - [ 0.0000741900000000, -0.0040213400000000, 0.0155912400000000 ] - [ -0.0009103000000000, 0.0041562700000000, 0.0148222100000000 ] - [ -0.0009223200000000, 0.0038280100000000, 0.0162743300000000 ] - [ -0.0000016800000000, 0.0039781200000000, 0.0155988400000000 ] - [ -0.0000008900000000, 0.0040057300000000, 0.0155070300000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0340266300000000, 0.0031023400000000 ] - [ 0.0000000000000000, 0.0247662200000000, -0.0101441500000000 ] - [ 0.0000000000000000, 0.0244432300000000, -0.0105203900000000 ] - [ 0.0000000000000000, 0.0242806400000000, -0.0102872900000000 ] - [ 0.0000000000000000, -0.0246571600000000, -0.0100787600000000 ] - [ 0.0000000000000000, -0.0242523900000000, -0.0104113400000000 ] - [ 0.0000000000000000, -0.0237836700000000, -0.0107416100000000 ] - [ 0.0000000000000000, -0.0242805400000000, -0.0104535500000000 ] - [ 0.0000000000000000, -0.1582932100000000, 0.0224666200000000 ] - [ 0.0000000000000000, -0.0400265700000000, 0.0335161100000000 ] - [ 0.0000000000000000, -0.0374250300000000, 0.0342845900000000 ] - [ 0.0000000000000000, -0.0372250400000000, 0.0343567700000000 ] - [ 0.0000000000000000, 0.0374202400000000, 0.0352297600000000 ] - [ 0.0000000000000000, 0.0371519000000000, 0.0347504700000000 ] - [ 0.0000000000000000, 0.0374535900000000, 0.0348344700000000 ] - [ 0.0000000000000000, 0.0370439900000000, 0.0345115700000000 ] - [ -0.0118027600000000, -0.0167420200000000, 0.0064205500000000 ] - [ -0.0109004500000000, -0.0164233100000000, 0.0065082200000000 ] - [ -0.0117816800000000, -0.0168405500000000, 0.0063950500000000 ] - [ -0.0117301700000000, -0.0168479400000000, 0.0062252600000000 ] - [ 0.0124113600000000, 0.0277041900000000, -0.0009757800000000 ] - [ 0.0116968900000000, 0.0170806300000000, 0.0061320300000000 ] - [ 0.0119221800000000, 0.0169663500000000, 0.0062733800000000 ] - [ 0.0116774600000000, 0.0169850700000000, 0.0065121900000000 ] - [ 0.0109004500000000, -0.0164233100000000, 0.0065082200000000 ] - [ 0.0118027600000000, -0.0167420200000000, 0.0064205500000000 ] - [ 0.0117301700000000, -0.0168479400000000, 0.0062252600000000 ] - [ 0.0117816800000000, -0.0168405500000000, 0.0063950500000000 ] - [ -0.0116968900000000, 0.0170806300000000, 0.0061320300000000 ] - [ -0.0124113600000000, 0.0277041900000000, -0.0009757800000000 ] - [ -0.0116774600000000, 0.0169850700000000, 0.0065121900000000 ] - [ -0.0119221800000000, 0.0169663500000000, 0.0062733800000000 ] - [ 0.0045262800000000, -0.0177989600000000, 0.0057942100000000 ] - [ 0.0045309800000000, -0.0177587100000000, 0.0061302800000000 ] - [ 0.0043857000000000, -0.0177875500000000, 0.0060329800000000 ] - [ 0.0042509900000000, -0.0175747000000000, 0.0059994200000000 ] - [ 0.0263905400000000, 0.0569545400000000, 0.0168176000000000 ] - [ -0.0037118200000000, 0.0215167400000000, 0.0069539900000000 ] - [ -0.0045519800000000, 0.0179592600000000, 0.0056640600000000 ] - [ -0.0043734200000000, 0.0178746800000000, 0.0059246000000000 ] - [ -0.0045309800000000, -0.0177587100000000, 0.0061302800000000 ] - [ -0.0045262800000000, -0.0177989600000000, 0.0057942100000000 ] - [ -0.0042509900000000, -0.0175747000000000, 0.0059994200000000 ] - [ -0.0043857000000000, -0.0177875500000000, 0.0060329800000000 ] - [ 0.0037118200000000, 0.0215167400000000, 0.0069539900000000 ] - [ -0.0263905400000000, 0.0569545400000000, 0.0168176000000000 ] - [ 0.0043734200000000, 0.0178746800000000, 0.0059246000000000 ] - [ 0.0045519800000000, 0.0179592600000000, 0.0056640600000000 ] - [ 0.0001612100000000, 0.0264607900000000, 0.0137653000000000 ] - [ -0.0001612100000000, 0.0264607900000000, 0.0137653000000000 ] - [ -0.0000189700000000, 0.0261963800000000, 0.0131293600000000 ] - [ 0.0000189700000000, 0.0261963800000000, 0.0131293600000000 ] - [ -0.0023486500000000, -0.0331165800000000, 0.0123069300000000 ] - [ 0.0023486500000000, -0.0331165800000000, 0.0123069300000000 ] - [ 0.0000916100000000, -0.0260236400000000, 0.0134108300000000 ] - [ -0.0000916100000000, -0.0260236400000000, 0.0134108300000000 ] - [ 0.0001717800000000, -0.0067130300000000, 0.0222078000000000 ] - [ -0.0001717800000000, -0.0067130300000000, 0.0222078000000000 ] - [ -0.0000260500000000, -0.0064461400000000, 0.0224813000000000 ] - [ 0.0000260500000000, -0.0064461400000000, 0.0224813000000000 ] - [ 0.0000544900000000, 0.0062921300000000, 0.0226384400000000 ] - [ -0.0000544900000000, 0.0062921300000000, 0.0226384400000000 ] - [ -0.0001484500000000, 0.0065928800000000, 0.0223578200000000 ] - [ 0.0001484500000000, 0.0065928800000000, 0.0223578200000000 ] - [ -0.0004324600000000, -0.0138083000000000, -0.0185157500000000 ] - [ 0.0004324600000000, -0.0138083000000000, -0.0185157500000000 ] - [ 0.0000150800000000, -0.0138950700000000, -0.0188774600000000 ] - [ -0.0000150800000000, -0.0138950700000000, -0.0188774600000000 ] - [ 0.0002103000000000, 0.0137438900000000, -0.0188047800000000 ] - [ -0.0002103000000000, 0.0137438900000000, -0.0188047800000000 ] - [ -0.0000354500000000, 0.0137916600000000, -0.0188517500000000 ] - [ 0.0000354500000000, 0.0137916600000000, -0.0188517500000000 ] - [ 0.0000000000000000, 0.0134700600000000, -0.0194543200000000 ] - [ 0.0000000000000000, 0.0149845600000000, -0.0207017300000000 ] - [ 0.0000000000000000, 0.0146919400000000, -0.0210364000000000 ] - [ 0.0000000000000000, 0.0151015800000000, -0.0207568300000000 ] - [ 0.0000000000000000, -0.0091653600000000, -0.0245755400000000 ] - [ 0.0000000000000000, -0.0152776600000000, -0.0207156900000000 ] - [ 0.0000000000000000, -0.0152377900000000, -0.0203942300000000 ] - [ 0.0000000000000000, -0.0151415300000000, -0.0206157500000000 ] - [ 0.0000000000000000, 0.0157237600000000, -0.0689159800000000 ] - [ 0.0000000000000000, 0.0008163800000000, -0.0604130900000000 ] - [ 0.0000000000000000, 0.0013011200000000, -0.0609348700000000 ] - [ 0.0000000000000000, 0.0012009900000000, -0.0605166300000000 ] - [ 0.0000000000000000, -0.0014699800000000, -0.0597883300000000 ] - [ 0.0000000000000000, -0.0009733100000000, -0.0606058600000000 ] - [ 0.0000000000000000, -0.0016709400000000, -0.0607940100000000 ] - [ 0.0000000000000000, -0.0010509000000000, -0.0605134200000000 ] - [ 0.0002748500000000, -0.0039538700000000, 0.0163753800000000 ] - [ -0.0002748500000000, -0.0039538700000000, 0.0163753800000000 ] - [ 0.0001770200000000, -0.0039914100000000, 0.0157009300000000 ] - [ -0.0001770200000000, -0.0039914100000000, 0.0157009300000000 ] - [ -0.0005586900000000, 0.0039743400000000, 0.0155132100000000 ] - [ 0.0005586900000000, 0.0039743400000000, 0.0155132100000000 ] - [ -0.0001880500000000, 0.0036553800000000, 0.0155129700000000 ] - [ 0.0001880500000000, 0.0036553800000000, 0.0155129700000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0144966800000000, -0.0235470500000000 ] - [ 0.0000000000000000, 0.0237961000000000, -0.0106639900000000 ] - [ 0.0000000000000000, 0.0241275800000000, -0.0102889100000000 ] - [ 0.0000000000000000, 0.0242862400000000, -0.0105191600000000 ] - [ 0.0000000000000000, -0.0238989100000000, -0.0107372800000000 ] - [ 0.0000000000000000, -0.0243138100000000, -0.0103961100000000 ] - [ 0.0000000000000000, -0.0247777700000000, -0.0100670800000000 ] - [ 0.0000000000000000, -0.0242843600000000, -0.0103519600000000 ] - [ 0.0000000000000000, 0.0828479400000000, 0.0450997300000000 ] - [ 0.0000000000000000, -0.0341322000000000, 0.0355320000000000 ] - [ 0.0000000000000000, -0.0367336700000000, 0.0347721900000000 ] - [ 0.0000000000000000, -0.0369345300000000, 0.0346983500000000 ] - [ 0.0000000000000000, 0.0367320700000000, 0.0338115200000000 ] - [ 0.0000000000000000, 0.0370070800000000, 0.0343038200000000 ] - [ 0.0000000000000000, 0.0367051400000000, 0.0342242300000000 ] - [ 0.0000000000000000, 0.0371154400000000, 0.0345440100000000 ] - [ -0.0117097700000000, -0.0169916900000000, 0.0064015400000000 ] - [ -0.0126159000000000, -0.0173062900000000, 0.0063193600000000 ] - [ -0.0117310500000000, -0.0168854200000000, 0.0064279500000000 ] - [ -0.0117806900000000, -0.0168813900000000, 0.0065995200000000 ] - [ 0.0112473400000000, 0.0061103100000000, 0.0137636600000000 ] - [ 0.0118137500000000, 0.0166430800000000, 0.0066966600000000 ] - [ 0.0115895800000000, 0.0167586700000000, 0.0065523100000000 ] - [ 0.0118346200000000, 0.0167427400000000, 0.0063125900000000 ] - [ 0.0126159000000000, -0.0173062900000000, 0.0063193600000000 ] - [ 0.0117097700000000, -0.0169916900000000, 0.0064015400000000 ] - [ 0.0117806900000000, -0.0168813900000000, 0.0065995200000000 ] - [ 0.0117310500000000, -0.0168854200000000, 0.0064279500000000 ] - [ -0.0118137500000000, 0.0166430800000000, 0.0066966600000000 ] - [ -0.0112473400000000, 0.0061103100000000, 0.0137636600000000 ] - [ -0.0118346200000000, 0.0167427400000000, 0.0063125900000000 ] - [ -0.0115895800000000, 0.0167586700000000, 0.0065523100000000 ] - [ 0.0042304400000000, -0.0178703300000000, 0.0061135500000000 ] - [ 0.0042258200000000, -0.0179175700000000, 0.0057820600000000 ] - [ 0.0043744200000000, -0.0178817100000000, 0.0058773600000000 ] - [ 0.0045094400000000, -0.0180965900000000, 0.0059091000000000 ] - [ -0.0339899300000000, -0.0204646000000000, -0.0044190300000000 ] - [ -0.0050406100000000, 0.0141593800000000, 0.0049641300000000 ] - [ -0.0042082300000000, 0.0177153700000000, 0.0062493900000000 ] - [ -0.0043856500000000, 0.0177947600000000, 0.0059845700000000 ] - [ -0.0042258200000000, -0.0179175700000000, 0.0057820600000000 ] - [ -0.0042304400000000, -0.0178703300000000, 0.0061135500000000 ] - [ -0.0045094400000000, -0.0180965900000000, 0.0059091000000000 ] - [ -0.0043744200000000, -0.0178817100000000, 0.0058773600000000 ] - [ 0.0050406100000000, 0.0141593800000000, 0.0049641300000000 ] - [ 0.0339899300000000, -0.0204646000000000, -0.0044190300000000 ] - [ 0.0043856500000000, 0.0177947600000000, 0.0059845700000000 ] - [ 0.0042082300000000, 0.0177153700000000, 0.0062493900000000 ] - [ -0.0001587900000000, 0.0258007500000000, 0.0127215200000000 ] - [ 0.0001587900000000, 0.0258007500000000, 0.0127215200000000 ] - [ 0.0000182700000000, 0.0260564300000000, 0.0133579900000000 ] - [ -0.0000182700000000, 0.0260564300000000, 0.0133579900000000 ] - [ 0.0022938200000000, -0.0191638900000000, 0.0141875300000000 ] - [ -0.0022938200000000, -0.0191638900000000, 0.0141875300000000 ] - [ -0.0000883000000000, -0.0262333100000000, 0.0130798900000000 ] - [ 0.0000883000000000, -0.0262333100000000, 0.0130798900000000 ] - [ -0.0001681300000000, -0.0064581700000000, 0.0228115100000000 ] - [ 0.0001681300000000, -0.0064581700000000, 0.0228115100000000 ] - [ 0.0000272900000000, -0.0067161300000000, 0.0225576700000000 ] - [ -0.0000272900000000, -0.0067161300000000, 0.0225576700000000 ] - [ -0.0000550400000000, 0.0068839200000000, 0.0223625100000000 ] - [ 0.0000550400000000, 0.0068839200000000, 0.0223625100000000 ] - [ 0.0001493900000000, 0.0065719700000000, 0.0226780900000000 ] - [ -0.0001493900000000, 0.0065719700000000, 0.0226780900000000 ] - [ 0.0004057300000000, -0.0138241700000000, -0.0193267700000000 ] - [ -0.0004057300000000, -0.0138241700000000, -0.0193267700000000 ] - [ -0.0000150300000000, -0.0137673600000000, -0.0189730000000000 ] - [ 0.0000150300000000, -0.0137673600000000, -0.0189730000000000 ] - [ -0.0002150100000000, 0.0139329000000000, -0.0190386200000000 ] - [ 0.0002150100000000, 0.0139329000000000, -0.0190386200000000 ] - [ 0.0000367300000000, 0.0138788400000000, -0.0190011800000000 ] - [ -0.0000367300000000, 0.0138788400000000, -0.0190011800000000 ] - [ 0.0000000000000000, 0.0166571700000000, -0.0219844100000000 ] - [ 0.0000000000000000, 0.0151653200000000, -0.0207173000000000 ] - [ 0.0000000000000000, 0.0154540200000000, -0.0203857000000000 ] - [ 0.0000000000000000, 0.0150456100000000, -0.0206623400000000 ] - [ 0.0000000000000000, -0.0210561200000000, -0.0168712400000000 ] - [ 0.0000000000000000, -0.0148668100000000, -0.0207007000000000 ] - [ 0.0000000000000000, -0.0149095600000000, -0.0210265600000000 ] - [ 0.0000000000000000, -0.0150041900000000, -0.0208037500000000 ] - [ 0.0000000000000000, -0.0142405000000000, -0.0518526900000000 ] - [ 0.0000000000000000, 0.0011174100000000, -0.0606639100000000 ] - [ 0.0000000000000000, 0.0006379200000000, -0.0601415900000000 ] - [ 0.0000000000000000, 0.0007362300000000, -0.0605602500000000 ] - [ 0.0000000000000000, -0.0004636100000000, -0.0612771000000000 ] - [ 0.0000000000000000, -0.0009658400000000, -0.0604715500000000 ] - [ 0.0000000000000000, -0.0002592200000000, -0.0602775900000000 ] - [ 0.0000000000000000, -0.0008875700000000, -0.0605610100000000 ] - [ -0.0002758300000000, -0.0040295000000000, 0.0147242500000000 ] - [ 0.0002758300000000, -0.0040295000000000, 0.0147242500000000 ] - [ -0.0001790700000000, -0.0039989600000000, 0.0154089000000000 ] - [ 0.0001790700000000, -0.0039989600000000, 0.0154089000000000 ] - [ 0.0005504400000000, 0.0040148700000000, 0.0155907200000000 ] - [ -0.0005504400000000, 0.0040148700000000, 0.0155907200000000 ] - [ 0.0001842800000000, 0.0043234600000000, 0.0155959100000000 ] - [ -0.0001842800000000, 0.0043234600000000, 0.0155959100000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0325238300000000, 0.0796204200000000 ] - [ 0.0000000000000000, 0.0247524200000000, -0.0105470200000000 ] - [ 0.0000000000000000, 0.0240914900000000, -0.0101015400000000 ] - [ 0.0000000000000000, 0.0242322400000000, -0.0103488500000000 ] - [ 0.0000000000000000, -0.0240458500000000, -0.0105079000000000 ] - [ 0.0000000000000000, -0.0243139700000000, -0.0105391700000000 ] - [ 0.0000000000000000, -0.0241165600000000, -0.0102882900000000 ] - [ 0.0000000000000000, -0.0243402600000000, -0.0103444400000000 ] - [ 0.0000000000000000, -0.0481824200000000, -0.1057364800000000 ] - [ 0.0000000000000000, -0.0380748800000000, 0.0332386400000000 ] - [ 0.0000000000000000, -0.0373237800000000, 0.0346340600000000 ] - [ 0.0000000000000000, -0.0372487400000000, 0.0345936500000000 ] - [ 0.0000000000000000, 0.0363715800000000, 0.0341602000000000 ] - [ 0.0000000000000000, 0.0368565100000000, 0.0341970800000000 ] - [ 0.0000000000000000, 0.0367752200000000, 0.0347948000000000 ] - [ 0.0000000000000000, 0.0370943900000000, 0.0347169800000000 ] - [ -0.0118211200000000, -0.0169518400000000, 0.0064997600000000 ] - [ -0.0118396200000000, -0.0166286600000000, 0.0063081500000000 ] - [ -0.0116944300000000, -0.0168573100000000, 0.0064338200000000 ] - [ -0.0117082700000000, -0.0168464300000000, 0.0062233500000000 ] - [ 0.0096861900000000, 0.0184420000000000, 0.0066886500000000 ] - [ 0.0118351700000000, 0.0172058900000000, 0.0067305800000000 ] - [ 0.0117256200000000, 0.0169397800000000, 0.0062806200000000 ] - [ 0.0116628500000000, 0.0169790300000000, 0.0064874700000000 ] - [ 0.0118396200000000, -0.0166286600000000, 0.0063081500000000 ] - [ 0.0118211200000000, -0.0169518400000000, 0.0064997600000000 ] - [ 0.0117082700000000, -0.0168464300000000, 0.0062233500000000 ] - [ 0.0116944300000000, -0.0168573100000000, 0.0064338200000000 ] - [ -0.0118351700000000, 0.0172058900000000, 0.0067305800000000 ] - [ -0.0096861900000000, 0.0184420000000000, 0.0066886500000000 ] - [ -0.0116628500000000, 0.0169790300000000, 0.0064874700000000 ] - [ -0.0117256200000000, 0.0169397800000000, 0.0062806200000000 ] - [ 0.0044741100000000, -0.0178660800000000, 0.0061661600000000 ] - [ 0.0039237300000000, -0.0179328400000000, 0.0065984300000000 ] - [ 0.0043820200000000, -0.0178172700000000, 0.0058447600000000 ] - [ 0.0043721600000000, -0.0175906600000000, 0.0056370100000000 ] - [ 0.0132732800000000, 0.0335391600000000, 0.0200299800000000 ] - [ -0.0044724100000000, 0.0202802000000000, 0.0065408300000000 ] - [ -0.0044799800000000, 0.0177413900000000, 0.0057839700000000 ] - [ -0.0043758400000000, 0.0177789100000000, 0.0058746900000000 ] - [ -0.0039237300000000, -0.0179328400000000, 0.0065984300000000 ] - [ -0.0044741100000000, -0.0178660800000000, 0.0061661600000000 ] - [ -0.0043721600000000, -0.0175906600000000, 0.0056370100000000 ] - [ -0.0043820200000000, -0.0178172700000000, 0.0058447600000000 ] - [ 0.0044724100000000, 0.0202802000000000, 0.0065408300000000 ] - [ -0.0132732800000000, 0.0335391600000000, 0.0200299800000000 ] - [ 0.0043758400000000, 0.0177789100000000, 0.0058746900000000 ] - [ 0.0044799800000000, 0.0177413900000000, 0.0057839700000000 ] - [ -0.0003074100000000, 0.0257768300000000, 0.0134801600000000 ] - [ 0.0003074100000000, 0.0257768300000000, 0.0134801600000000 ] - [ -0.0001024300000000, 0.0258722400000000, 0.0135452400000000 ] - [ 0.0001024300000000, 0.0258722400000000, 0.0135452400000000 ] - [ -0.0020232800000000, -0.0283239700000000, 0.0122571800000000 ] - [ 0.0020232800000000, -0.0283239700000000, 0.0122571800000000 ] - [ 0.0001352100000000, -0.0260250900000000, 0.0133758800000000 ] - [ -0.0001352100000000, -0.0260250900000000, 0.0133758800000000 ] - [ -0.0002280000000000, -0.0061107100000000, 0.0227519200000000 ] - [ 0.0002280000000000, -0.0061107100000000, 0.0227519200000000 ] - [ 0.0000986900000000, -0.0065124400000000, 0.0225744000000000 ] - [ -0.0000986900000000, -0.0065124400000000, 0.0225744000000000 ] - [ -0.0003507800000000, 0.0063643200000000, 0.0222921600000000 ] - [ 0.0003507800000000, 0.0063643200000000, 0.0222921600000000 ] - [ -0.0001228500000000, 0.0063415200000000, 0.0224681700000000 ] - [ 0.0001228500000000, 0.0063415200000000, 0.0224681700000000 ] - [ 0.0002670900000000, -0.0158062300000000, -0.0183053300000000 ] - [ -0.0002670900000000, -0.0158062300000000, -0.0183053300000000 ] - [ 0.0000828900000000, -0.0136824200000000, -0.0190967800000000 ] - [ -0.0000828900000000, -0.0136824200000000, -0.0190967800000000 ] - [ -0.0002708000000000, 0.0141724300000000, -0.0185402800000000 ] - [ 0.0002708000000000, 0.0141724300000000, -0.0185402800000000 ] - [ 0.0000235600000000, 0.0136902400000000, -0.0188401300000000 ] - [ -0.0000235600000000, 0.0136902400000000, -0.0188401300000000 ] - [ 0.0000000000000000, 0.0140055600000000, -0.0180891600000000 ] - [ 0.0000000000000000, 0.0154589300000000, -0.0206112600000000 ] - [ 0.0000000000000000, 0.0147222200000000, -0.0208963300000000 ] - [ 0.0000000000000000, 0.0150450200000000, -0.0207989900000000 ] - [ 0.0000000000000000, -0.0345516400000000, -0.0095576500000000 ] - [ 0.0000000000000000, -0.0158292300000000, -0.0205847300000000 ] - [ 0.0000000000000000, -0.0146587900000000, -0.0207867000000000 ] - [ 0.0000000000000000, -0.0149955700000000, -0.0207172800000000 ] - [ 0.0000000000000000, -0.0081622800000000, -0.0545623300000000 ] - [ 0.0000000000000000, 0.0007052800000000, -0.0606088300000000 ] - [ 0.0000000000000000, 0.0007305700000000, -0.0608090700000000 ] - [ 0.0000000000000000, 0.0008811600000000, -0.0604588800000000 ] - [ 0.0000000000000000, -0.0001872800000000, -0.0612788600000000 ] - [ 0.0000000000000000, -0.0009096500000000, -0.0604272400000000 ] - [ 0.0000000000000000, 0.0002093200000000, -0.0597436700000000 ] - [ 0.0000000000000000, -0.0008350000000000, -0.0603627700000000 ] - [ -0.0000637400000000, -0.0037455900000000, 0.0151168900000000 ] - [ 0.0000637400000000, -0.0037455900000000, 0.0151168900000000 ] - [ 0.0000108000000000, -0.0041313900000000, 0.0156864800000000 ] - [ -0.0000108000000000, -0.0041313900000000, 0.0156864800000000 ] - [ -0.0027928000000000, 0.0044617200000000, 0.0157443300000000 ] - [ 0.0027928000000000, 0.0044617200000000, 0.0157443300000000 ] - [ -0.0000266200000000, 0.0039033400000000, 0.0157373000000000 ] - [ 0.0000266200000000, 0.0039033400000000, 0.0157373000000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0154539600000000, -0.1055373600000000 ] - [ 0.0000000000000000, 0.0238034300000000, -0.0102660700000000 ] - [ 0.0000000000000000, 0.0244739500000000, -0.0107060000000000 ] - [ 0.0000000000000000, 0.0243350800000000, -0.0104574900000000 ] - [ 0.0000000000000000, -0.0245202400000000, -0.0102932300000000 ] - [ 0.0000000000000000, -0.0242538700000000, -0.0102641600000000 ] - [ 0.0000000000000000, -0.0244467700000000, -0.0105205700000000 ] - [ 0.0000000000000000, -0.0242247200000000, -0.0104626600000000 ] - [ 0.0000000000000000, -0.0255484900000000, 0.1803141400000000 ] - [ 0.0000000000000000, -0.0360601100000000, 0.0358302200000000 ] - [ 0.0000000000000000, -0.0368373000000000, 0.0344223700000000 ] - [ 0.0000000000000000, -0.0369084500000000, 0.0344626100000000 ] - [ 0.0000000000000000, 0.0377912900000000, 0.0348921400000000 ] - [ 0.0000000000000000, 0.0373044300000000, 0.0348597500000000 ] - [ 0.0000000000000000, 0.0373866700000000, 0.0342659900000000 ] - [ 0.0000000000000000, 0.0370633600000000, 0.0343382600000000 ] - [ -0.0116922100000000, -0.0167753400000000, 0.0063218300000000 ] - [ -0.0116732300000000, -0.0170992800000000, 0.0065172600000000 ] - [ -0.0118196100000000, -0.0168663800000000, 0.0063864400000000 ] - [ -0.0118060300000000, -0.0168791600000000, 0.0065979400000000 ] - [ 0.0137994600000000, 0.0152394300000000, 0.0061169200000000 ] - [ 0.0116764900000000, 0.0165098300000000, 0.0060919800000000 ] - [ 0.0117860600000000, 0.0167821000000000, 0.0065352500000000 ] - [ 0.0118495300000000, 0.0167450600000000, 0.0063339200000000 ] - [ 0.0116732300000000, -0.0170992800000000, 0.0065172600000000 ] - [ 0.0116922100000000, -0.0167753400000000, 0.0063218300000000 ] - [ 0.0118060300000000, -0.0168791600000000, 0.0065979400000000 ] - [ 0.0118196100000000, -0.0168663800000000, 0.0063864400000000 ] - [ -0.0116764900000000, 0.0165098300000000, 0.0060919800000000 ] - [ -0.0137994600000000, 0.0152394300000000, 0.0061169200000000 ] - [ -0.0118495300000000, 0.0167450600000000, 0.0063339200000000 ] - [ -0.0117860600000000, 0.0167821000000000, 0.0065352500000000 ] - [ 0.0042826300000000, -0.0178017900000000, 0.0057402200000000 ] - [ 0.0048299900000000, -0.0177317900000000, 0.0053093000000000 ] - [ 0.0043772400000000, -0.0178471900000000, 0.0060623500000000 ] - [ 0.0043873800000000, -0.0180774800000000, 0.0062726200000000 ] - [ -0.0219564300000000, 0.0021605100000000, -0.0082360000000000 ] - [ -0.0042910800000000, 0.0153539000000000, 0.0053683700000000 ] - [ -0.0042878500000000, 0.0179308300000000, 0.0061199500000000 ] - [ -0.0043845900000000, 0.0178885600000000, 0.0060331400000000 ] - [ -0.0048299900000000, -0.0177317900000000, 0.0053093000000000 ] - [ -0.0042826300000000, -0.0178017900000000, 0.0057402200000000 ] - [ -0.0043873800000000, -0.0180774800000000, 0.0062726200000000 ] - [ -0.0043772400000000, -0.0178471900000000, 0.0060623500000000 ] - [ 0.0042910800000000, 0.0153539000000000, 0.0053683700000000 ] - [ 0.0219564300000000, 0.0021605100000000, -0.0082360000000000 ] - [ 0.0043845900000000, 0.0178885600000000, 0.0060331400000000 ] - [ 0.0042878500000000, 0.0179308300000000, 0.0061199500000000 ] - [ 0.0003080800000000, 0.0264785100000000, 0.0130186800000000 ] - [ -0.0003080800000000, 0.0264785100000000, 0.0130186800000000 ] - [ 0.0001033400000000, 0.0263831200000000, 0.0129411900000000 ] - [ -0.0001033400000000, 0.0263831200000000, 0.0129411900000000 ] - [ 0.0019834300000000, -0.0238716700000000, 0.0142451900000000 ] - [ -0.0019834300000000, -0.0238716700000000, 0.0142451900000000 ] - [ -0.0001344800000000, -0.0262297300000000, 0.0131233500000000 ] - [ 0.0001344800000000, -0.0262297300000000, 0.0131233500000000 ] - [ 0.0002274900000000, -0.0070579100000000, 0.0222794100000000 ] - [ -0.0002274900000000, -0.0070579100000000, 0.0222794100000000 ] - [ -0.0000990400000000, -0.0066504900000000, 0.0224638700000000 ] - [ 0.0000990400000000, -0.0066504900000000, 0.0224638700000000 ] - [ 0.0003460400000000, 0.0067964600000000, 0.0227441100000000 ] - [ -0.0003460400000000, 0.0067964600000000, 0.0227441100000000 ] - [ 0.0001217800000000, 0.0068214500000000, 0.0225688000000000 ] - [ -0.0001217800000000, 0.0068214500000000, 0.0225688000000000 ] - [ -0.0002684200000000, -0.0118511700000000, -0.0195425200000000 ] - [ 0.0002684200000000, -0.0118511700000000, -0.0195425200000000 ] - [ -0.0000849500000000, -0.0139827700000000, -0.0187496700000000 ] - [ 0.0000849500000000, -0.0139827700000000, -0.0187496700000000 ] - [ 0.0002709900000000, 0.0134979300000000, -0.0193097600000000 ] - [ -0.0002709900000000, 0.0134979300000000, -0.0193097600000000 ] - [ -0.0000221200000000, 0.0139831900000000, -0.0190103600000000 ] - [ 0.0000221200000000, 0.0139831900000000, -0.0190103600000000 ] - [ 0.0000000000000000, 0.0161447700000000, -0.0232604300000000 ] - [ 0.0000000000000000, 0.0146889500000000, -0.0208050600000000 ] - [ 0.0000000000000000, 0.0154252600000000, -0.0205216700000000 ] - [ 0.0000000000000000, 0.0151016800000000, -0.0206164300000000 ] - [ 0.0000000000000000, 0.0046718100000000, -0.0320842600000000 ] - [ 0.0000000000000000, -0.0143089600000000, -0.0208356900000000 ] - [ 0.0000000000000000, -0.0154910200000000, -0.0206287200000000 ] - [ 0.0000000000000000, -0.0151504600000000, -0.0206999200000000 ] - [ 0.0000000000000000, 0.0099591600000000, -0.0665309300000000 ] - [ 0.0000000000000000, 0.0012336800000000, -0.0604677400000000 ] - [ 0.0000000000000000, 0.0011954100000000, -0.0602670000000000 ] - [ 0.0000000000000000, 0.0010532500000000, -0.0606180900000000 ] - [ 0.0000000000000000, -0.0017658800000000, -0.0597744000000000 ] - [ 0.0000000000000000, -0.0010297300000000, -0.0606496300000000 ] - [ 0.0000000000000000, -0.0021451500000000, -0.0613308100000000 ] - [ 0.0000000000000000, -0.0011018100000000, -0.0607150900000000 ] - [ 0.0000568600000000, -0.0042397100000000, 0.0159686400000000 ] - [ -0.0000568600000000, -0.0042397100000000, 0.0159686400000000 ] - [ -0.0000077800000000, -0.0038538400000000, 0.0154240100000000 ] - [ 0.0000077800000000, -0.0038538400000000, 0.0154240100000000 ] - [ 0.0028228000000000, 0.0035164500000000, 0.0153599000000000 ] - [ -0.0028228000000000, 0.0035164500000000, 0.0153599000000000 ] - [ 0.0000258300000000, 0.0040817900000000, 0.0153676200000000 ] - [ -0.0000258300000000, 0.0040817900000000, 0.0153676200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000167200000000, 0.0243030200000000, -0.0104383600000000 ] - [ -0.0002719700000000, 0.0238627500000000, -0.0105043400000000 ] - [ 0.0000041800000000, 0.0243073000000000, -0.0103918600000000 ] - [ -0.0000777600000000, 0.0244720700000000, -0.0101870400000000 ] - [ 0.0003678500000000, -0.0243077700000000, -0.0103141400000000 ] - [ 0.0022162900000000, -0.0182339000000000, -0.0110651600000000 ] - [ 0.0001365400000000, -0.0243053400000000, -0.0104716500000000 ] - [ -0.0001581500000000, -0.0243933600000000, -0.0104376500000000 ] - [ 0.0000193900000000, -0.0371224700000000, 0.0344629700000000 ] - [ 0.0001206000000000, -0.0362118400000000, 0.0344467200000000 ] - [ 0.0000282100000000, -0.0371015600000000, 0.0345899900000000 ] - [ -0.0000178500000000, -0.0370515700000000, 0.0345771200000000 ] - [ 0.0000162500000000, 0.0370139500000000, 0.0344486900000000 ] - [ -0.0018222400000000, 0.0376586400000000, 0.0366175100000000 ] - [ 0.0001339700000000, 0.0369972900000000, 0.0346209000000000 ] - [ 0.0000054100000000, 0.0372423400000000, 0.0345578700000000 ] - [ -0.1311270800000000, -0.0176823700000000, 0.0095730300000000 ] - [ -0.0120595700000000, -0.0169692500000000, 0.0061642000000000 ] - [ -0.0121182200000000, -0.0168804600000000, 0.0062335500000000 ] - [ -0.0116880500000000, -0.0169461100000000, 0.0063960600000000 ] - [ 0.0117788200000000, 0.0167388100000000, 0.0064291000000000 ] - [ 0.0116659200000000, 0.0168906900000000, 0.0064232500000000 ] - [ 0.0117557500000000, 0.0169315700000000, 0.0063459200000000 ] - [ 0.0116605100000000, 0.0167925600000000, 0.0063827500000000 ] - [ 0.0169007000000000, -0.0187026200000000, 0.0080538600000000 ] - [ 0.0176549800000000, -0.0169701800000000, 0.0040701100000000 ] - [ 0.0118213800000000, -0.0166833600000000, 0.0063091900000000 ] - [ 0.0122502900000000, -0.0171935300000000, 0.0065121600000000 ] - [ -0.0118711200000000, 0.0168734600000000, 0.0064694000000000 ] - [ -0.0117812000000000, 0.0167900500000000, 0.0064113100000000 ] - [ -0.0118094000000000, 0.0167725000000000, 0.0062337500000000 ] - [ -0.0117636400000000, 0.0168375400000000, 0.0063474900000000 ] - [ 0.0195881300000000, -0.0172261100000000, 0.0083320100000000 ] - [ 0.0041142500000000, -0.0177678600000000, 0.0059443500000000 ] - [ 0.0044463900000000, -0.0178393500000000, 0.0061165700000000 ] - [ 0.0043576500000000, -0.0177876300000000, 0.0058838200000000 ] - [ -0.0043176400000000, 0.0179588600000000, 0.0061030000000000 ] - [ -0.0041873200000000, 0.0177699100000000, 0.0062675200000000 ] - [ -0.0044623700000000, 0.0177381500000000, 0.0059912200000000 ] - [ -0.0043906900000000, 0.0177573000000000, 0.0058808000000000 ] - [ -0.0040008700000000, -0.0178719700000000, 0.0058624900000000 ] - [ -0.0047625600000000, -0.0180292700000000, 0.0055665400000000 ] - [ -0.0045238000000000, -0.0179815300000000, 0.0058898900000000 ] - [ -0.0043390300000000, -0.0176517700000000, 0.0058929000000000 ] - [ 0.0043950600000000, 0.0181253200000000, 0.0060172800000000 ] - [ 0.0043842500000000, 0.0178105800000000, 0.0060576500000000 ] - [ 0.0045634800000000, 0.0176199200000000, 0.0060647800000000 ] - [ 0.0044131200000000, 0.0178113200000000, 0.0059903500000000 ] - [ -0.0025925100000000, 0.0256687700000000, 0.0072659600000000 ] - [ 0.0002156800000000, 0.0262426400000000, 0.0128117900000000 ] - [ 0.0000733400000000, 0.0260828800000000, 0.0131431000000000 ] - [ -0.0000587800000000, 0.0262011300000000, 0.0133775300000000 ] - [ 0.0001942200000000, -0.0262647500000000, 0.0122364900000000 ] - [ -0.0002086900000000, -0.0257708600000000, 0.0128796200000000 ] - [ 0.0000184400000000, -0.0262985800000000, 0.0131893000000000 ] - [ -0.0001198300000000, -0.0260723800000000, 0.0132765200000000 ] - [ 0.0015449900000000, -0.0080176400000000, 0.0225196900000000 ] - [ -0.0000899400000000, -0.0066402500000000, 0.0224835500000000 ] - [ -0.0001163400000000, -0.0066640500000000, 0.0226847500000000 ] - [ 0.0002508500000000, -0.0066920900000000, 0.0225369500000000 ] - [ -0.0020419700000000, 0.0089319700000000, 0.0254126400000000 ] - [ -0.0002730500000000, 0.0067125500000000, 0.0234788800000000 ] - [ 0.0000206500000000, 0.0067424100000000, 0.0227491400000000 ] - [ 0.0001658000000000, 0.0065374200000000, 0.0225529900000000 ] - [ -0.0002252200000000, -0.0139478900000000, -0.0184668200000000 ] - [ 0.0000704100000000, -0.0138691800000000, -0.0188760300000000 ] - [ 0.0002377600000000, -0.0136303900000000, -0.0191273300000000 ] - [ -0.0000109300000000, -0.0138315500000000, -0.0190043100000000 ] - [ 0.0436454000000000, -0.0151418300000000, 0.0049277600000000 ] - [ 0.0031802200000000, 0.0133425100000000, -0.0188281800000000 ] - [ -0.0000093400000000, 0.0142258500000000, -0.0188540200000000 ] - [ -0.0001659200000000, 0.0139226800000000, -0.0188921000000000 ] - [ 0.0028918900000000, 0.0149535500000000, -0.0212322200000000 ] - [ 0.0449648000000000, 0.0416815500000000, -0.0471164500000000 ] - [ -0.0000750000000000, 0.0151211100000000, -0.0206197800000000 ] - [ 0.0001150800000000, 0.0150396800000000, -0.0206131900000000 ] - [ -0.0000158600000000, -0.0151308800000000, -0.0207411400000000 ] - [ 0.0001835600000000, -0.0151692400000000, -0.0204993000000000 ] - [ -0.0000128500000000, -0.0151583900000000, -0.0207330300000000 ] - [ -0.0000390600000000, -0.0156920200000000, -0.0205506300000000 ] - [ 0.0003467800000000, 0.0010101600000000, -0.0605429300000000 ] - [ -0.0000225100000000, -0.0004142300000000, -0.0612954100000000 ] - [ -0.0000781200000000, 0.0008892100000000, -0.0605509000000000 ] - [ 0.0000044100000000, 0.0006625900000000, -0.0605306400000000 ] - [ -0.0002565100000000, -0.0011166800000000, -0.0605669000000000 ] - [ 0.0002371700000000, -0.0007218300000000, -0.0605918800000000 ] - [ 0.0000129100000000, -0.0008129200000000, -0.0605874800000000 ] - [ 0.0005226700000000, -0.0010501600000000, -0.0603483600000000 ] - [ 0.0006108900000000, -0.0047151100000000, 0.0159462600000000 ] - [ -0.0005127800000000, -0.0037854100000000, 0.0158194800000000 ] - [ 0.0002573000000000, -0.0035281700000000, 0.0150601600000000 ] - [ -0.0000533000000000, -0.0040935900000000, 0.0155981000000000 ] - [ 0.0000213100000000, 0.0040883600000000, 0.0158842400000000 ] - [ 0.0000140000000000, 0.0039213000000000, 0.0155134600000000 ] - [ -0.0000329700000000, 0.0040492300000000, 0.0155245300000000 ] - [ -0.0000212100000000, 0.0040377700000000, 0.0155682700000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000163600000000, 0.0242654000000000, -0.0103668700000000 ] - [ 0.0002706000000000, 0.0247036000000000, -0.0103088900000000 ] - [ -0.0000039000000000, 0.0242614800000000, -0.0104136000000000 ] - [ 0.0000774100000000, 0.0241014000000000, -0.0106138300000000 ] - [ -0.0003908900000000, -0.0242570700000000, -0.0104950000000000 ] - [ -0.0021996500000000, -0.0303251500000000, -0.0098091600000000 ] - [ -0.0001364900000000, -0.0242633600000000, -0.0103340200000000 ] - [ 0.0001551900000000, -0.0241732600000000, -0.0103679700000000 ] - [ -0.0000210800000000, -0.0370331700000000, 0.0345919100000000 ] - [ -0.0001155300000000, -0.0379308800000000, 0.0346131300000000 ] - [ -0.0000279200000000, -0.0370546300000000, 0.0344648300000000 ] - [ 0.0000180800000000, -0.0371056600000000, 0.0344792600000000 ] - [ -0.0000173000000000, 0.0371344000000000, 0.0346077800000000 ] - [ 0.0017872500000000, 0.0364993400000000, 0.0325043700000000 ] - [ -0.0001331000000000, 0.0371580300000000, 0.0344344600000000 ] - [ -0.0000056000000000, 0.0369134400000000, 0.0344975300000000 ] - [ 0.1073865000000000, -0.0181045700000000, 0.0060135700000000 ] - [ -0.0114586400000000, -0.0167400000000000, 0.0066367200000000 ] - [ -0.0113942100000000, -0.0168430400000000, 0.0065856600000000 ] - [ -0.0118238700000000, -0.0167786700000000, 0.0064254300000000 ] - [ 0.0117323200000000, 0.0169839300000000, 0.0063898500000000 ] - [ 0.0118465700000000, 0.0168320200000000, 0.0063982300000000 ] - [ 0.0117563400000000, 0.0167896200000000, 0.0064752400000000 ] - [ 0.0118494700000000, 0.0169286000000000, 0.0064378300000000 ] - [ 0.0065682600000000, -0.0149892300000000, 0.0047336200000000 ] - [ 0.0059359500000000, -0.0167455500000000, 0.0087258000000000 ] - [ 0.0116924100000000, -0.0170405500000000, 0.0065061400000000 ] - [ 0.0112645500000000, -0.0165308100000000, 0.0063049100000000 ] - [ -0.0116393800000000, 0.0168505300000000, 0.0063522800000000 ] - [ -0.0117309600000000, 0.0169316700000000, 0.0064097100000000 ] - [ -0.0117006100000000, 0.0169482300000000, 0.0065864900000000 ] - [ -0.0117479700000000, 0.0168844000000000, 0.0064739500000000 ] - [ -0.0108307900000000, -0.0184550900000000, 0.0034018700000000 ] - [ 0.0046445700000000, -0.0178933700000000, 0.0059565900000000 ] - [ 0.0043146800000000, -0.0178232300000000, 0.0057896200000000 ] - [ 0.0044017500000000, -0.0178764900000000, 0.0060213400000000 ] - [ -0.0044392900000000, 0.0177030100000000, 0.0058067600000000 ] - [ -0.0045685900000000, 0.0178952700000000, 0.0056429200000000 ] - [ -0.0042970900000000, 0.0179270700000000, 0.0059180800000000 ] - [ -0.0043698900000000, 0.0179079000000000, 0.0060267700000000 ] - [ -0.0047590000000000, -0.0177854400000000, 0.0060370400000000 ] - [ -0.0040039900000000, -0.0176265900000000, 0.0063400100000000 ] - [ -0.0042363900000000, -0.0176823000000000, 0.0060199500000000 ] - [ -0.0044213300000000, -0.0180123800000000, 0.0060180400000000 ] - [ 0.0043629900000000, 0.0175330400000000, 0.0058881100000000 ] - [ 0.0043745400000000, 0.0178555000000000, 0.0058514700000000 ] - [ 0.0041979200000000, 0.0180444900000000, 0.0058402600000000 ] - [ 0.0043470800000000, 0.0178536900000000, 0.0059161600000000 ] - [ 0.0026290800000000, 0.0265599800000000, 0.0192584200000000 ] - [ -0.0002145600000000, 0.0260050300000000, 0.0136758700000000 ] - [ -0.0000745800000000, 0.0261693500000000, 0.0133480500000000 ] - [ 0.0000597800000000, 0.0260517100000000, 0.0131154100000000 ] - [ -0.0001893500000000, -0.0259778100000000, 0.0142570800000000 ] - [ 0.0002049300000000, -0.0264775100000000, 0.0136064600000000 ] - [ -0.0000170400000000, -0.0259506100000000, 0.0133031300000000 ] - [ 0.0001192000000000, -0.0261792500000000, 0.0132160900000000 ] - [ -0.0015545700000000, -0.0051322400000000, 0.0225198600000000 ] - [ 0.0000931200000000, -0.0065253300000000, 0.0225553900000000 ] - [ 0.0001155200000000, -0.0065011700000000, 0.0223543800000000 ] - [ -0.0002493100000000, -0.0064753500000000, 0.0224999500000000 ] - [ 0.0020268700000000, 0.0042696000000000, 0.0196400200000000 ] - [ 0.0002789900000000, 0.0064555300000000, 0.0215749700000000 ] - [ -0.0000221600000000, 0.0064217400000000, 0.0222879100000000 ] - [ -0.0001639800000000, 0.0066265400000000, 0.0224830100000000 ] - [ 0.0002265700000000, -0.0137213400000000, -0.0193821200000000 ] - [ -0.0000683700000000, -0.0137971500000000, -0.0189736600000000 ] - [ -0.0002369200000000, -0.0140379000000000, -0.0187203900000000 ] - [ 0.0000113400000000, -0.0138354400000000, -0.0188447100000000 ] - [ -0.0448397400000000, 0.0437428900000000, -0.0439991700000000 ] - [ -0.0031128600000000, 0.0143306000000000, -0.0190294400000000 ] - [ 0.0000092000000000, 0.0134388700000000, -0.0189966700000000 ] - [ 0.0001675900000000, 0.0137446400000000, -0.0189583100000000 ] - [ -0.0029564000000000, 0.0152025900000000, -0.0201857000000000 ] - [ -0.0435742100000000, -0.0104812600000000, 0.0043536700000000 ] - [ 0.0000731300000000, 0.0150251500000000, -0.0207961100000000 ] - [ -0.0001169500000000, 0.0151023100000000, -0.0207993800000000 ] - [ 0.0000160800000000, -0.0150165500000000, -0.0206740500000000 ] - [ -0.0001834900000000, -0.0149792500000000, -0.0209160900000000 ] - [ 0.0000118900000000, -0.0149879900000000, -0.0206825700000000 ] - [ 0.0000393300000000, -0.0144661000000000, -0.0208650800000000 ] - [ -0.0003478100000000, 0.0009275400000000, -0.0605313900000000 ] - [ 0.0000210300000000, 0.0023435200000000, -0.0597754500000000 ] - [ 0.0000769600000000, 0.0010474000000000, -0.0605241100000000 ] - [ -0.0000034100000000, 0.0012738300000000, -0.0605452800000000 ] - [ 0.0002566700000000, -0.0008207500000000, -0.0605096200000000 ] - [ -0.0002381000000000, -0.0012223600000000, -0.0604903700000000 ] - [ -0.0000140000000000, -0.0011253400000000, -0.0604872600000000 ] - [ -0.0005125000000000, -0.0008861000000000, -0.0607076600000000 ] - [ -0.0006147700000000, -0.0032807800000000, 0.0151554900000000 ] - [ 0.0005196200000000, -0.0041969200000000, 0.0152862100000000 ] - [ -0.0002534600000000, -0.0044541800000000, 0.0160508800000000 ] - [ 0.0000527700000000, -0.0038919400000000, 0.0155090700000000 ] - [ -0.0000190300000000, 0.0038975400000000, 0.0152147600000000 ] - [ -0.0000141000000000, 0.0040646100000000, 0.0155931600000000 ] - [ 0.0000333500000000, 0.0039359700000000, 0.0155822500000000 ] - [ 0.0000213100000000, 0.0039481000000000, 0.0155387000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000313100000000, 0.0242340000000000, -0.0104916100000000 ] - [ 0.0004794600000000, 0.0242559700000000, -0.0106957700000000 ] - [ -0.0000448700000000, 0.0243230700000000, -0.0103978300000000 ] - [ 0.0002928100000000, 0.0243267400000000, -0.0102867500000000 ] - [ -0.0002495300000000, -0.0240432400000000, -0.0102773900000000 ] - [ 0.0063043600000000, -0.0155467300000000, -0.0094330200000000 ] - [ -0.0001009900000000, -0.0242207100000000, -0.0103026600000000 ] - [ -0.0000909400000000, -0.0243178500000000, -0.0104931300000000 ] - [ 0.0001607600000000, -0.0369554400000000, 0.0344374500000000 ] - [ -0.0003262000000000, -0.0366369200000000, 0.0347614100000000 ] - [ 0.0000360900000000, -0.0370572600000000, 0.0345301500000000 ] - [ -0.0000934200000000, -0.0370628500000000, 0.0345435000000000 ] - [ -0.0000377400000000, 0.0372990900000000, 0.0341770000000000 ] - [ 0.0061262100000000, 0.0479422200000000, 0.0329442500000000 ] - [ 0.0000254900000000, 0.0372010000000000, 0.0344110500000000 ] - [ 0.0000043100000000, 0.0371823200000000, 0.0344506000000000 ] - [ -0.0115302800000000, -0.1156822400000000, 0.0130503200000000 ] - [ -0.0118738100000000, -0.0181089300000000, 0.0079543700000000 ] - [ -0.0117789200000000, -0.0168778600000000, 0.0064299900000000 ] - [ -0.0118416000000000, -0.0168175400000000, 0.0063804200000000 ] - [ 0.0116357400000000, 0.0164767000000000, 0.0067896500000000 ] - [ 0.0117882700000000, 0.0172838200000000, 0.0063278500000000 ] - [ 0.0118293000000000, 0.0167036000000000, 0.0064271800000000 ] - [ 0.0116899800000000, 0.0167880900000000, 0.0063386400000000 ] - [ 0.0136326500000000, -0.0196186200000000, 0.0088409900000000 ] - [ 0.0118590200000000, -0.0200982000000000, 0.0101510500000000 ] - [ 0.0115828600000000, -0.0168245700000000, 0.0067253100000000 ] - [ 0.0120904800000000, -0.0169724800000000, 0.0064728800000000 ] - [ -0.0117702100000000, 0.0169986200000000, 0.0062790000000000 ] - [ -0.0116876700000000, 0.0168794900000000, 0.0065045100000000 ] - [ -0.0116692100000000, 0.0167839400000000, 0.0066851600000000 ] - [ -0.0117347300000000, 0.0167846400000000, 0.0063996300000000 ] - [ 0.0031554600000000, 0.0068403300000000, 0.0247883000000000 ] - [ 0.0044335500000000, -0.0180914700000000, 0.0063189100000000 ] - [ 0.0043630800000000, -0.0177112500000000, 0.0059556100000000 ] - [ 0.0042719200000000, -0.0178096200000000, 0.0059295800000000 ] - [ -0.0046271700000000, 0.0182324000000000, 0.0061055400000000 ] - [ -0.0045399100000000, 0.0176187700000000, 0.0056756100000000 ] - [ -0.0043706400000000, 0.0178255700000000, 0.0058792600000000 ] - [ -0.0044639100000000, 0.0177148900000000, 0.0058925400000000 ] - [ -0.0045762500000000, -0.0182179500000000, 0.0067058500000000 ] - [ -0.0046360600000000, -0.0178837800000000, 0.0059995200000000 ] - [ -0.0044540500000000, -0.0178885000000000, 0.0058534100000000 ] - [ -0.0043036700000000, -0.0178097000000000, 0.0059590200000000 ] - [ 0.0039824600000000, 0.0174017600000000, 0.0058762600000000 ] - [ 0.0044676800000000, 0.0178618400000000, 0.0059823400000000 ] - [ 0.0045110300000000, 0.0179759800000000, 0.0058227500000000 ] - [ 0.0043837000000000, 0.0178236300000000, 0.0058979700000000 ] - [ -0.0015653800000000, 0.0325025900000000, 0.0171075200000000 ] - [ -0.0004409600000000, 0.0266620800000000, 0.0129859800000000 ] - [ -0.0001425200000000, 0.0261513500000000, 0.0131938400000000 ] - [ 0.0001175800000000, 0.0261623400000000, 0.0132183200000000 ] - [ 0.0003436800000000, -0.0251598700000000, 0.0136936900000000 ] - [ 0.0001980400000000, -0.0260316600000000, 0.0132123000000000 ] - [ -0.0000272700000000, -0.0259489300000000, 0.0133951500000000 ] - [ -0.0000489500000000, -0.0260720200000000, 0.0133583400000000 ] - [ -0.0009627200000000, -0.0061606700000000, 0.0226068000000000 ] - [ -0.0000430900000000, -0.0065998900000000, 0.0226062600000000 ] - [ 0.0001537800000000, -0.0065004300000000, 0.0228032200000000 ] - [ 0.0000560700000000, -0.0066205300000000, 0.0225707100000000 ] - [ 0.0040595000000000, 0.0042341700000000, 0.0246162100000000 ] - [ -0.0003497400000000, 0.0063674000000000, 0.0222681600000000 ] - [ 0.0000079000000000, 0.0063290000000000, 0.0225565400000000 ] - [ 0.0000361400000000, 0.0065950500000000, 0.0224590200000000 ] - [ 0.0000906400000000, -0.0134040400000000, -0.0192205900000000 ] - [ 0.0000926100000000, -0.0138559000000000, -0.0189725000000000 ] - [ -0.0001249400000000, -0.0136817900000000, -0.0191884400000000 ] - [ 0.0000151000000000, -0.0137943400000000, -0.0189351700000000 ] - [ -0.0284535000000000, 0.0443251700000000, -0.0396351800000000 ] - [ -0.0003799000000000, 0.0149714400000000, -0.0205650600000000 ] - [ 0.0001267000000000, 0.0136656500000000, -0.0188795900000000 ] - [ -0.0000156800000000, 0.0139986100000000, -0.0188461200000000 ] - [ 0.0009281700000000, 0.0170877700000000, -0.0221435700000000 ] - [ 0.0164096900000000, 0.0380418500000000, -0.0358245800000000 ] - [ 0.0001053200000000, 0.0150784000000000, -0.0205910600000000 ] - [ -0.0000565500000000, 0.0149630700000000, -0.0204758900000000 ] - [ -0.0000215000000000, -0.0151103100000000, -0.0207853000000000 ] - [ -0.0000171500000000, -0.0152633800000000, -0.0205126800000000 ] - [ 0.0000035000000000, -0.0149188500000000, -0.0207825800000000 ] - [ -0.0000678400000000, -0.0149888600000000, -0.0209806400000000 ] - [ -0.0003006900000000, 0.0005626400000000, -0.0604911600000000 ] - [ -0.0008425400000000, -0.0004307400000000, -0.0604437900000000 ] - [ 0.0000411100000000, 0.0010751100000000, -0.0604422000000000 ] - [ 0.0000171500000000, 0.0011147700000000, -0.0603551000000000 ] - [ 0.0002730400000000, -0.0008321000000000, -0.0605738300000000 ] - [ 0.0003315400000000, -0.0007629700000000, -0.0606875800000000 ] - [ 0.0000508000000000, -0.0012188400000000, -0.0605396400000000 ] - [ -0.0009279800000000, -0.0006066000000000, -0.0619261200000000 ] - [ -0.0005389400000000, -0.0052365200000000, 0.0150399500000000 ] - [ -0.0004849900000000, -0.0033845300000000, 0.0159179700000000 ] - [ 0.0006390800000000, -0.0029326000000000, 0.0159425800000000 ] - [ -0.0000207600000000, -0.0042934300000000, 0.0156796200000000 ] - [ -0.0006467500000000, 0.0033547600000000, 0.0159008600000000 ] - [ 0.0000909900000000, 0.0037909400000000, 0.0154350200000000 ] - [ 0.0000293600000000, 0.0041865100000000, 0.0154387600000000 ] - [ -0.0000733800000000, 0.0040844100000000, 0.0155148700000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000302400000000, 0.0243310900000000, -0.0103167300000000 ] - [ -0.0004809600000000, 0.0243134900000000, -0.0101150000000000 ] - [ 0.0000452800000000, 0.0242433200000000, -0.0104080800000000 ] - [ -0.0002952000000000, 0.0242394500000000, -0.0105200900000000 ] - [ 0.0002470000000000, -0.0245147500000000, -0.0105302800000000 ] - [ -0.0062224200000000, -0.0329211900000000, -0.0113881300000000 ] - [ 0.0001046000000000, -0.0243444200000000, -0.0105055400000000 ] - [ 0.0000940900000000, -0.0242425000000000, -0.0103117400000000 ] - [ -0.0001616300000000, -0.0372040300000000, 0.0346187200000000 ] - [ 0.0003241200000000, -0.0375190000000000, 0.0342956400000000 ] - [ -0.0000367800000000, -0.0371010300000000, 0.0345257300000000 ] - [ 0.0000938000000000, -0.0370952500000000, 0.0345154800000000 ] - [ 0.0000421300000000, 0.0368602100000000, 0.0348775000000000 ] - [ -0.0060573100000000, 0.0263465400000000, 0.0361512300000000 ] - [ -0.0000270100000000, 0.0369575500000000, 0.0346496600000000 ] - [ -0.0000025100000000, 0.0369733600000000, 0.0346128600000000 ] - [ -0.0119467500000000, 0.0814432600000000, -0.0006291100000000 ] - [ -0.0116399300000000, -0.0156088400000000, 0.0048628800000000 ] - [ -0.0117368000000000, -0.0168452300000000, 0.0063900700000000 ] - [ -0.0116695400000000, -0.0169062800000000, 0.0064405700000000 ] - [ 0.0118761000000000, 0.0172454400000000, 0.0060310900000000 ] - [ 0.0117249100000000, 0.0164395000000000, 0.0064940200000000 ] - [ 0.0116827200000000, 0.0170219000000000, 0.0063938000000000 ] - [ 0.0118212700000000, 0.0169349800000000, 0.0064844100000000 ] - [ 0.0099143600000000, -0.0140945600000000, 0.0039653100000000 ] - [ 0.0116300300000000, -0.0136197200000000, 0.0026549600000000 ] - [ 0.0119355400000000, -0.0169009300000000, 0.0060885300000000 ] - [ 0.0114229600000000, -0.0167502700000000, 0.0063488000000000 ] - [ -0.0117426700000000, 0.0167216400000000, 0.0065404100000000 ] - [ -0.0118245400000000, 0.0168434500000000, 0.0063182400000000 ] - [ -0.0118403300000000, 0.0169421100000000, 0.0061336300000000 ] - [ -0.0117769100000000, 0.0169394900000000, 0.0064225900000000 ] - [ 0.0055854700000000, -0.0421206200000000, -0.0119850600000000 ] - [ 0.0043261800000000, -0.0175779200000000, 0.0055873200000000 ] - [ 0.0043963100000000, -0.0179553000000000, 0.0059492100000000 ] - [ 0.0044895100000000, -0.0178553200000000, 0.0059748600000000 ] - [ -0.0041324400000000, 0.0174381800000000, 0.0058073500000000 ] - [ -0.0042201300000000, 0.0180478200000000, 0.0062354700000000 ] - [ -0.0043863600000000, 0.0178406700000000, 0.0060296200000000 ] - [ -0.0042951500000000, 0.0179513500000000, 0.0060159200000000 ] - [ -0.0041822300000000, -0.0174569000000000, 0.0052037200000000 ] - [ -0.0041199200000000, -0.0177886400000000, 0.0059127800000000 ] - [ -0.0043032900000000, -0.0177724000000000, 0.0060565500000000 ] - [ -0.0044567400000000, -0.0178557700000000, 0.0059450500000000 ] - [ 0.0047826700000000, 0.0182620100000000, 0.0060342600000000 ] - [ 0.0042927700000000, 0.0178046100000000, 0.0059241200000000 ] - [ 0.0042467000000000, 0.0176877100000000, 0.0060841500000000 ] - [ 0.0043758800000000, 0.0178429500000000, 0.0060078000000000 ] - [ 0.0015381600000000, 0.0198319300000000, 0.0094322500000000 ] - [ 0.0004313800000000, 0.0255896700000000, 0.0135021500000000 ] - [ 0.0001435300000000, 0.0261005400000000, 0.0133043600000000 ] - [ -0.0001185900000000, 0.0260917200000000, 0.0132761100000000 ] - [ -0.0003506200000000, -0.0271052100000000, 0.0127996800000000 ] - [ -0.0001963000000000, -0.0262249000000000, 0.0132789400000000 ] - [ 0.0000284700000000, -0.0262987600000000, 0.0130937900000000 ] - [ 0.0000493500000000, -0.0261805200000000, 0.0131340500000000 ] - [ 0.0009525500000000, -0.0069864900000000, 0.0224319600000000 ] - [ 0.0000428600000000, -0.0065645300000000, 0.0224320300000000 ] - [ -0.0001566000000000, -0.0066600100000000, 0.0222262200000000 ] - [ -0.0000539800000000, -0.0065451600000000, 0.0224655000000000 ] - [ -0.0040445000000000, 0.0089660600000000, 0.0204251900000000 ] - [ 0.0003469300000000, 0.0067971300000000, 0.0227665900000000 ] - [ -0.0000091000000000, 0.0068317900000000, 0.0224892700000000 ] - [ -0.0000370800000000, 0.0065680800000000, 0.0225775000000000 ] - [ -0.0000914600000000, -0.0142635800000000, -0.0186257300000000 ] - [ -0.0000917300000000, -0.0138106800000000, -0.0188757300000000 ] - [ 0.0001259400000000, -0.0139891900000000, -0.0186552400000000 ] - [ -0.0000162300000000, -0.0138705600000000, -0.0189146900000000 ] - [ 0.0280611400000000, -0.0167408600000000, 0.0014814200000000 ] - [ 0.0003872300000000, 0.0127063500000000, -0.0172726800000000 ] - [ -0.0001269400000000, 0.0140002000000000, -0.0189730200000000 ] - [ 0.0000147800000000, 0.0136695300000000, -0.0190064600000000 ] - [ -0.0009254800000000, 0.0130553700000000, -0.0192609600000000 ] - [ -0.0161441000000000, -0.0080329900000000, -0.0058469800000000 ] - [ -0.0001075600000000, 0.0150665400000000, -0.0208279100000000 ] - [ 0.0000582700000000, 0.0151771400000000, -0.0209452700000000 ] - [ 0.0000211900000000, -0.0150349300000000, -0.0206338900000000 ] - [ 0.0000161300000000, -0.0148831500000000, -0.0209051100000000 ] - [ -0.0000032800000000, -0.0152282100000000, -0.0206347500000000 ] - [ 0.0000668800000000, -0.0151645500000000, -0.0204384800000000 ] - [ 0.0002986200000000, 0.0013804600000000, -0.0605842600000000 ] - [ 0.0008352300000000, 0.0023717300000000, -0.0606248800000000 ] - [ -0.0000419400000000, 0.0008600000000000, -0.0606334200000000 ] - [ -0.0000163900000000, 0.0008209000000000, -0.0607156400000000 ] - [ -0.0002748400000000, -0.0011083500000000, -0.0605006600000000 ] - [ -0.0003298800000000, -0.0011874000000000, -0.0604012700000000 ] - [ -0.0000510500000000, -0.0007165900000000, -0.0605377900000000 ] - [ 0.0009262200000000, -0.0013139200000000, -0.0591573800000000 ] - [ 0.0005223700000000, -0.0027580100000000, 0.0160540800000000 ] - [ 0.0004822700000000, -0.0046038100000000, 0.0151909800000000 ] - [ -0.0006474700000000, -0.0050663700000000, 0.0151627900000000 ] - [ 0.0000214400000000, -0.0036911100000000, 0.0154270400000000 ] - [ 0.0006439400000000, 0.0046315600000000, 0.0152104900000000 ] - [ -0.0000906600000000, 0.0041950100000000, 0.0156716300000000 ] - [ -0.0000291200000000, 0.0037962400000000, 0.0156703100000000 ] - [ 0.0000734200000000, 0.0039006600000000, 0.0155933000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000369200000000, 0.0242672500000000, -0.0103965500000000 ] - [ 0.0000150000000000, 0.0240942400000000, -0.0099361200000000 ] - [ 0.0000273700000000, 0.0242972800000000, -0.0103752500000000 ] - [ 0.0002272400000000, 0.0241090900000000, -0.0103139100000000 ] - [ 0.0002917700000000, -0.0240042200000000, -0.0105764600000000 ] - [ -0.0023506800000000, -0.0307042200000000, -0.0068718500000000 ] - [ 0.0001085300000000, -0.0243462700000000, -0.0105438200000000 ] - [ 0.0000992800000000, -0.0239860300000000, -0.0102700500000000 ] - [ 0.0001202800000000, -0.0370700800000000, 0.0346161200000000 ] - [ 0.0003471100000000, -0.0369826100000000, 0.0344296100000000 ] - [ 0.0000209400000000, -0.0370963400000000, 0.0345519300000000 ] - [ -0.0000392800000000, -0.0372694300000000, 0.0343415000000000 ] - [ 0.0000313300000000, 0.0373579600000000, 0.0348510300000000 ] - [ 0.0071770500000000, 0.0444468600000000, 0.0348350700000000 ] - [ 0.0000451100000000, 0.0369800600000000, 0.0346056600000000 ] - [ -0.0000164200000000, 0.0372206100000000, 0.0344001200000000 ] - [ -0.0100287100000000, -0.0112865200000000, -0.0974053800000000 ] - [ -0.0119891100000000, -0.0153225200000000, 0.0038241100000000 ] - [ -0.0119307900000000, -0.0168460300000000, 0.0058840400000000 ] - [ -0.0117693500000000, -0.0168949400000000, 0.0063850100000000 ] - [ 0.0117382200000000, 0.0164835100000000, 0.0065053200000000 ] - [ 0.0117422700000000, 0.0169438800000000, 0.0062553900000000 ] - [ 0.0118199200000000, 0.0168477300000000, 0.0065405400000000 ] - [ 0.0117818700000000, 0.0169376100000000, 0.0065274200000000 ] - [ 0.0101158000000000, -0.0144417800000000, 0.0007449700000000 ] - [ 0.0140630700000000, -0.0131294700000000, 0.0031554200000000 ] - [ 0.0118520600000000, -0.0165461800000000, 0.0062450200000000 ] - [ 0.0116504700000000, -0.0168008700000000, 0.0064549300000000 ] - [ -0.0116973200000000, 0.0169966100000000, 0.0065351100000000 ] - [ -0.0117539700000000, 0.0167709500000000, 0.0064944300000000 ] - [ -0.0119302600000000, 0.0165894400000000, 0.0070422400000000 ] - [ -0.0118175600000000, 0.0168759600000000, 0.0063946900000000 ] - [ 0.0040470900000000, 0.0091247300000000, 0.0443810300000000 ] - [ 0.0042904600000000, -0.0179890900000000, 0.0057612300000000 ] - [ 0.0042523100000000, -0.0178089000000000, 0.0064108300000000 ] - [ 0.0043242000000000, -0.0178173300000000, 0.0060037200000000 ] - [ -0.0049288500000000, 0.0185197100000000, 0.0060177900000000 ] - [ -0.0043612000000000, 0.0177577100000000, 0.0059441900000000 ] - [ -0.0044721700000000, 0.0178239300000000, 0.0060291500000000 ] - [ -0.0043729800000000, 0.0179642100000000, 0.0060144700000000 ] - [ -0.0043999100000000, -0.0183994800000000, 0.0057393600000000 ] - [ -0.0046615700000000, -0.0175228300000000, 0.0056102700000000 ] - [ -0.0044046400000000, -0.0179318500000000, 0.0061775000000000 ] - [ -0.0042841800000000, -0.0178196000000000, 0.0061121100000000 ] - [ 0.0042665100000000, 0.0178652300000000, 0.0054958400000000 ] - [ 0.0044718100000000, 0.0179098900000000, 0.0059924900000000 ] - [ 0.0044094600000000, 0.0179605600000000, 0.0060116800000000 ] - [ 0.0044565500000000, 0.0178823200000000, 0.0060347200000000 ] - [ -0.0019982200000000, 0.0299408800000000, 0.0132456000000000 ] - [ -0.0001649200000000, 0.0263268400000000, 0.0135489100000000 ] - [ -0.0000662800000000, 0.0260252000000000, 0.0128365500000000 ] - [ 0.0000365200000000, 0.0262323300000000, 0.0130901000000000 ] - [ 0.0013359400000000, -0.0250075600000000, 0.0145492400000000 ] - [ -0.0000953800000000, -0.0262287900000000, 0.0131054100000000 ] - [ -0.0000285500000000, -0.0264266600000000, 0.0131317600000000 ] - [ 0.0000242600000000, -0.0262266300000000, 0.0131763800000000 ] - [ 0.0003282600000000, -0.0075440300000000, 0.0221744900000000 ] - [ 0.0001183500000000, -0.0064331800000000, 0.0226412300000000 ] - [ 0.0001407700000000, -0.0062432700000000, 0.0224309600000000 ] - [ 0.0000246200000000, -0.0064849800000000, 0.0224980800000000 ] - [ 0.0009722100000000, 0.0052715700000000, 0.0287807500000000 ] - [ -0.0005110800000000, 0.0066028400000000, 0.0226446600000000 ] - [ -0.0000142000000000, 0.0070429200000000, 0.0227176700000000 ] - [ -0.0000582800000000, 0.0065214800000000, 0.0225501600000000 ] - [ -0.0002345900000000, -0.0136113600000000, -0.0190922300000000 ] - [ 0.0000134800000000, -0.0137293900000000, -0.0190780000000000 ] - [ -0.0000679200000000, -0.0137594200000000, -0.0190776600000000 ] - [ 0.0000941200000000, -0.0139330400000000, -0.0189194800000000 ] - [ 0.0229359900000000, -0.0061351200000000, 0.0083336900000000 ] - [ 0.0007621500000000, 0.0124434400000000, -0.0157562200000000 ] - [ 0.0001210700000000, 0.0143263900000000, -0.0188712200000000 ] - [ 0.0000110300000000, 0.0138923800000000, -0.0189478000000000 ] - [ -0.0008885600000000, 0.0121785400000000, -0.0180083200000000 ] - [ -0.0297354900000000, -0.0052957000000000, 0.0104000900000000 ] - [ -0.0000248600000000, 0.0151710800000000, -0.0206946900000000 ] - [ -0.0000769100000000, 0.0148832900000000, -0.0208085800000000 ] - [ -0.0000600200000000, -0.0149632500000000, -0.0208392000000000 ] - [ 0.0000255600000000, -0.0151275500000000, -0.0206772800000000 ] - [ -0.0000258300000000, -0.0151833400000000, -0.0206977000000000 ] - [ -0.0000562900000000, -0.0153764300000000, -0.0204729900000000 ] - [ 0.0000320200000000, 0.0011548000000000, -0.0601858000000000 ] - [ -0.0004795500000000, 0.0017481900000000, -0.0596622700000000 ] - [ -0.0000569900000000, 0.0008975300000000, -0.0605925100000000 ] - [ 0.0000542300000000, 0.0012530100000000, -0.0605639800000000 ] - [ 0.0000007600000000, -0.0011727900000000, -0.0605469400000000 ] - [ 0.0003280700000000, -0.0014460700000000, -0.0604876200000000 ] - [ 0.0000476400000000, -0.0008050500000000, -0.0606670500000000 ] - [ 0.0004659100000000, -0.0017204100000000, -0.0604859000000000 ] - [ -0.0003190400000000, -0.0050809300000000, 0.0158856700000000 ] - [ 0.0006902800000000, -0.0044971500000000, 0.0156793900000000 ] - [ -0.0001202500000000, -0.0036316500000000, 0.0157109900000000 ] - [ 0.0000100100000000, -0.0037855100000000, 0.0155972700000000 ] - [ -0.0000007000000000, 0.0037866800000000, 0.0153655200000000 ] - [ -0.0000586800000000, 0.0040541900000000, 0.0155138600000000 ] - [ -0.0000413200000000, 0.0041434900000000, 0.0153434200000000 ] - [ -0.0000103800000000, 0.0039414600000000, 0.0155148700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000372100000000, 0.0242977200000000, -0.0104091800000000 ] - [ -0.0000178400000000, 0.0244699600000000, -0.0108792600000000 ] - [ -0.0000282000000000, 0.0242687700000000, -0.0104318600000000 ] - [ -0.0002265700000000, 0.0244556600000000, -0.0104886800000000 ] - [ -0.0002901800000000, -0.0245513900000000, -0.0102326200000000 ] - [ 0.0023296200000000, -0.0179328500000000, -0.0139561800000000 ] - [ -0.0001093300000000, -0.0242195700000000, -0.0102620100000000 ] - [ -0.0001001000000000, -0.0245797800000000, -0.0105361900000000 ] - [ -0.0001181600000000, -0.0370890800000000, 0.0344353300000000 ] - [ -0.0003403900000000, -0.0371713600000000, 0.0346359200000000 ] - [ -0.0000204500000000, -0.0370632700000000, 0.0345019500000000 ] - [ 0.0000380900000000, -0.0368951400000000, 0.0347132200000000 ] - [ -0.0000237000000000, 0.0367932700000000, 0.0342096800000000 ] - [ -0.0071754600000000, 0.0297073500000000, 0.0342603300000000 ] - [ -0.0000446400000000, 0.0371796100000000, 0.0344493800000000 ] - [ 0.0000135100000000, 0.0369416500000000, 0.0346520900000000 ] - [ -0.0135894000000000, -0.0249622300000000, 0.1098681400000000 ] - [ -0.0115201100000000, -0.0184116300000000, 0.0090078300000000 ] - [ -0.0115823300000000, -0.0168833500000000, 0.0069408400000000 ] - [ -0.0117437600000000, -0.0168323300000000, 0.0064389800000000 ] - [ 0.0117808900000000, 0.0172399000000000, 0.0063186100000000 ] - [ 0.0117707100000000, 0.0167754600000000, 0.0065718600000000 ] - [ 0.0116940300000000, 0.0168789600000000, 0.0062816500000000 ] - [ 0.0117302700000000, 0.0167896500000000, 0.0062974700000000 ] - [ 0.0134398500000000, -0.0193149400000000, 0.0120863400000000 ] - [ 0.0094106500000000, -0.0206235300000000, 0.0096476900000000 ] - [ 0.0116587700000000, -0.0171804300000000, 0.0065821300000000 ] - [ 0.0118612500000000, -0.0169226400000000, 0.0063698700000000 ] - [ -0.0118179700000000, 0.0167330400000000, 0.0062880000000000 ] - [ -0.0117590500000000, 0.0169550200000000, 0.0063306000000000 ] - [ -0.0115810800000000, 0.0171387400000000, 0.0057797400000000 ] - [ -0.0116945600000000, 0.0168508200000000, 0.0064299200000000 ] - [ 0.0047125200000000, -0.0433977100000000, -0.0310285500000000 ] - [ 0.0044702400000000, -0.0176791400000000, 0.0061456700000000 ] - [ 0.0045084100000000, -0.0178611500000000, 0.0054978400000000 ] - [ 0.0044354300000000, -0.0178542000000000, 0.0059056500000000 ] - [ -0.0038332100000000, 0.0171532200000000, 0.0058988800000000 ] - [ -0.0043943100000000, 0.0179175100000000, 0.0059710000000000 ] - [ -0.0042876000000000, 0.0178453200000000, 0.0058848600000000 ] - [ -0.0043867500000000, 0.0177044800000000, 0.0058974700000000 ] - [ -0.0043496100000000, -0.0172751500000000, 0.0061611200000000 ] - [ -0.0041143500000000, -0.0181468500000000, 0.0062899800000000 ] - [ -0.0043568600000000, -0.0177411800000000, 0.0057319500000000 ] - [ -0.0044726100000000, -0.0178518900000000, 0.0058002300000000 ] - [ 0.0044917600000000, 0.0178065600000000, 0.0064141800000000 ] - [ 0.0042857900000000, 0.0177611400000000, 0.0059180900000000 ] - [ 0.0043497200000000, 0.0177059700000000, 0.0058997300000000 ] - [ 0.0043036700000000, 0.0177874400000000, 0.0058743500000000 ] - [ 0.0020515000000000, 0.0222975000000000, 0.0133004900000000 ] - [ 0.0001604900000000, 0.0259175900000000, 0.0129380800000000 ] - [ 0.0000668700000000, 0.0262295700000000, 0.0136513800000000 ] - [ -0.0000355300000000, 0.0260223300000000, 0.0133996300000000 ] - [ -0.0013298700000000, -0.0272391700000000, 0.0118932500000000 ] - [ 0.0000937500000000, -0.0260250900000000, 0.0133801000000000 ] - [ 0.0000281400000000, -0.0258271700000000, 0.0133553700000000 ] - [ -0.0000242900000000, -0.0260272000000000, 0.0133116700000000 ] - [ -0.0003524900000000, -0.0055854500000000, 0.0228658400000000 ] - [ -0.0001201900000000, -0.0067289300000000, 0.0223968000000000 ] - [ -0.0001371100000000, -0.0069159300000000, 0.0226139500000000 ] - [ -0.0000207100000000, -0.0066791200000000, 0.0225360100000000 ] - [ -0.0010339100000000, 0.0079418800000000, 0.0162373700000000 ] - [ 0.0005149400000000, 0.0065535900000000, 0.0223849600000000 ] - [ 0.0000163500000000, 0.0061147900000000, 0.0223206500000000 ] - [ 0.0000575200000000, 0.0066417000000000, 0.0224846800000000 ] - [ 0.0002311000000000, -0.0140570000000000, -0.0187677200000000 ] - [ -0.0000154400000000, -0.0139372700000000, -0.0187712500000000 ] - [ 0.0000670400000000, -0.0139072700000000, -0.0187717900000000 ] - [ -0.0000943400000000, -0.0137337500000000, -0.0189306500000000 ] - [ -0.0237898500000000, 0.0343655100000000, -0.0467367000000000 ] - [ -0.0007837200000000, 0.0152294300000000, -0.0220933600000000 ] - [ -0.0001199200000000, 0.0133411600000000, -0.0189805300000000 ] - [ -0.0000107200000000, 0.0137765600000000, -0.0189042100000000 ] - [ 0.0009050100000000, 0.0179517800000000, -0.0234172700000000 ] - [ 0.0307061700000000, 0.0361521600000000, -0.0523451800000000 ] - [ 0.0000257700000000, 0.0149771200000000, -0.0207247700000000 ] - [ 0.0000757300000000, 0.0152595500000000, -0.0206106500000000 ] - [ 0.0000609100000000, -0.0151842800000000, -0.0205783300000000 ] - [ -0.0000255000000000, -0.0150166200000000, -0.0207446100000000 ] - [ 0.0000249700000000, -0.0149645400000000, -0.0207221200000000 ] - [ 0.0000564400000000, -0.0147818300000000, -0.0209462000000000 ] - [ -0.0000417700000000, 0.0007803100000000, -0.0608894400000000 ] - [ 0.0004986300000000, 0.0001728100000000, -0.0614266700000000 ] - [ 0.0000572200000000, 0.0010407600000000, -0.0604842000000000 ] - [ -0.0000538500000000, 0.0006866500000000, -0.0605105800000000 ] - [ 0.0000050000000000, -0.0007651900000000, -0.0605283500000000 ] - [ -0.0003280600000000, -0.0004935000000000, -0.0605893700000000 ] - [ -0.0000462100000000, -0.0011324700000000, -0.0604101900000000 ] - [ -0.0004558500000000, -0.0002209500000000, -0.0605709300000000 ] - [ 0.0003127600000000, -0.0029139900000000, 0.0152246800000000 ] - [ -0.0006887500000000, -0.0034934000000000, 0.0154264700000000 ] - [ 0.0001140100000000, -0.0043658300000000, 0.0153875900000000 ] - [ -0.0000100000000000, -0.0042003900000000, 0.0155084000000000 ] - [ 0.0000084900000000, 0.0042096700000000, 0.0157299400000000 ] - [ 0.0000590100000000, 0.0039326000000000, 0.0155928800000000 ] - [ 0.0000411800000000, 0.0038397300000000, 0.0157598100000000 ] - [ 0.0000096900000000, 0.0040451700000000, 0.0155910100000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003918100000000, 0.0240651200000000, -0.0105686400000000 ] - [ -0.0001082000000000, 0.0242515200000000, -0.0100828100000000 ] - [ -0.0000191300000000, 0.0243871200000000, -0.0103683700000000 ] - [ 0.0000264900000000, 0.0243457200000000, -0.0101361400000000 ] - [ 0.0001927200000000, -0.0244813100000000, -0.0104825400000000 ] - [ 0.0015754800000000, -0.0215423500000000, -0.0158671300000000 ] - [ -0.0000554300000000, -0.0242852800000000, -0.0103717700000000 ] - [ 0.0000599800000000, -0.0241689700000000, -0.0103841100000000 ] - [ -0.0000410800000000, -0.0369322400000000, 0.0346216600000000 ] - [ 0.0004769300000000, -0.0369268700000000, 0.0340725200000000 ] - [ 0.0000149500000000, -0.0370738800000000, 0.0345303000000000 ] - [ 0.0000205500000000, -0.0372092100000000, 0.0345211000000000 ] - [ 0.0023896900000000, 0.0377437300000000, 0.0346136700000000 ] - [ 0.0431373600000000, 0.0680325700000000, 0.0165717700000000 ] - [ -0.0000486800000000, 0.0370864300000000, 0.0345231400000000 ] - [ 0.0000098800000000, 0.0369091600000000, 0.0346247800000000 ] - [ 0.0034471600000000, -0.0180041900000000, 0.0061140300000000 ] - [ -0.0120217500000000, -0.0168068600000000, 0.0063209300000000 ] - [ -0.0116920200000000, -0.0168805600000000, 0.0062833900000000 ] - [ -0.0117792600000000, -0.0169728500000000, 0.0063564500000000 ] - [ 0.0118175700000000, 0.0166189400000000, 0.0069584700000000 ] - [ 0.0119479000000000, 0.0167044600000000, 0.0063954200000000 ] - [ 0.0116737300000000, 0.0168720100000000, 0.0065042400000000 ] - [ 0.0117450600000000, 0.0167778200000000, 0.0064040600000000 ] - [ 0.0121362500000000, -0.0166617400000000, 0.0064366400000000 ] - [ 0.0113737100000000, -0.0166050800000000, 0.0066786000000000 ] - [ 0.0116134100000000, -0.0167886500000000, 0.0064353900000000 ] - [ 0.0117981700000000, -0.0169403700000000, 0.0063175600000000 ] - [ -0.0117413500000000, 0.0172657000000000, 0.0062973100000000 ] - [ -0.0117526400000000, 0.0167757500000000, 0.0065056100000000 ] - [ -0.0115749900000000, 0.0167309100000000, 0.0064405000000000 ] - [ -0.0117228800000000, 0.0168597200000000, 0.0064883500000000 ] - [ -0.1198568000000000, -0.0165090600000000, 0.0069000200000000 ] - [ 0.0042133500000000, -0.0174554100000000, 0.0061142500000000 ] - [ 0.0044764000000000, -0.0179128600000000, 0.0057879700000000 ] - [ 0.0043857200000000, -0.0178217600000000, 0.0058771500000000 ] - [ -0.0045424800000000, 0.0180038300000000, 0.0057855400000000 ] - [ -0.0039359400000000, 0.0181716600000000, 0.0063378900000000 ] - [ -0.0044699300000000, 0.0178913700000000, 0.0060893400000000 ] - [ -0.0043950100000000, 0.0178559400000000, 0.0058972300000000 ] - [ 0.0006408800000000, -0.0204308000000000, 0.0074021300000000 ] - [ 0.0024312300000000, -0.0153799400000000, 0.0059604100000000 ] - [ -0.0043882500000000, -0.0178201000000000, 0.0059618600000000 ] - [ -0.0045467400000000, -0.0178190800000000, 0.0058451800000000 ] - [ 0.0042536500000000, 0.0177045300000000, 0.0059620200000000 ] - [ 0.0045151500000000, 0.0178267300000000, 0.0059518100000000 ] - [ 0.0044583700000000, 0.0178913400000000, 0.0059928800000000 ] - [ 0.0043624400000000, 0.0178964500000000, 0.0059635900000000 ] - [ 0.0492012200000000, -0.0081673900000000, 0.0335411900000000 ] - [ 0.0031391700000000, 0.0252362600000000, 0.0136028700000000 ] - [ 0.0000412900000000, 0.0260763600000000, 0.0132186200000000 ] - [ 0.0000719300000000, 0.0260941700000000, 0.0134304900000000 ] - [ 0.0003267200000000, -0.0256871000000000, 0.0128899700000000 ] - [ -0.0001743100000000, -0.0260864100000000, 0.0133103200000000 ] - [ 0.0000211700000000, -0.0262140400000000, 0.0133308600000000 ] - [ -0.0000311800000000, -0.0261166600000000, 0.0133322800000000 ] - [ -0.0008103300000000, -0.0081514600000000, 0.0197451200000000 ] - [ -0.0004227000000000, -0.0069046200000000, 0.0218495600000000 ] - [ 0.0000378500000000, -0.0065112100000000, 0.0222780300000000 ] - [ 0.0001476500000000, -0.0067961400000000, 0.0225532500000000 ] - [ 0.0006729400000000, 0.0055366100000000, 0.0235457000000000 ] - [ 0.0002918800000000, 0.0064983400000000, 0.0224946900000000 ] - [ -0.0000280600000000, 0.0066848700000000, 0.0226338700000000 ] - [ 0.0000791700000000, 0.0065154600000000, 0.0224236300000000 ] - [ -0.0004125400000000, -0.0142937500000000, -0.0194199500000000 ] - [ -0.0001524600000000, -0.0139608500000000, -0.0187767700000000 ] - [ 0.0001439400000000, -0.0135170800000000, -0.0189209000000000 ] - [ -0.0000489500000000, -0.0137677600000000, -0.0190320500000000 ] - [ -0.0019770200000000, 0.0190422500000000, -0.0164689500000000 ] - [ 0.0001817200000000, 0.0142259300000000, -0.0189836700000000 ] - [ 0.0000222300000000, 0.0137632600000000, -0.0189717600000000 ] - [ 0.0000100900000000, 0.0138038000000000, -0.0189175400000000 ] - [ 0.0001335900000000, 0.0151151400000000, -0.0205468000000000 ] - [ -0.0018198000000000, 0.0127575300000000, -0.0229561600000000 ] - [ 0.0000808600000000, 0.0150580100000000, -0.0206902500000000 ] - [ -0.0000455700000000, 0.0149541500000000, -0.0206289000000000 ] - [ -0.0000020900000000, -0.0150156400000000, -0.0208474300000000 ] - [ -0.0001016500000000, -0.0153309200000000, -0.0204360200000000 ] - [ -0.0000717700000000, -0.0151629100000000, -0.0207419000000000 ] - [ 0.0000382800000000, -0.0154853600000000, -0.0208968800000000 ] - [ -0.0003049300000000, 0.0008506100000000, -0.0603885300000000 ] - [ 0.0001551200000000, 0.0011396100000000, -0.0602741500000000 ] - [ -0.0001080100000000, 0.0010459000000000, -0.0604523500000000 ] - [ 0.0001204100000000, 0.0007833100000000, -0.0605148400000000 ] - [ 0.0002140500000000, -0.0009323400000000, -0.0605926500000000 ] - [ -0.0002154400000000, 0.0003659000000000, -0.0598263100000000 ] - [ -0.0000878200000000, -0.0009066200000000, -0.0605523300000000 ] - [ 0.0009589000000000, -0.0019527900000000, -0.0596934600000000 ] - [ 0.0004516100000000, -0.0047705600000000, 0.0160969300000000 ] - [ -0.0004318700000000, -0.0041160400000000, 0.0153911100000000 ] - [ 0.0000272100000000, -0.0040415800000000, 0.0156073000000000 ] - [ -0.0000050900000000, -0.0039960000000000, 0.0155330200000000 ] - [ -0.0001097000000000, 0.0050317100000000, 0.0155321400000000 ] - [ -0.0000374500000000, 0.0039232900000000, 0.0155778100000000 ] - [ -0.0000605600000000, 0.0040381300000000, 0.0153972000000000 ] - [ -0.0000031300000000, 0.0041055300000000, 0.0156309700000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003956300000000, 0.0245022200000000, -0.0102347000000000 ] - [ 0.0001061800000000, 0.0243179700000000, -0.0107234200000000 ] - [ 0.0000198000000000, 0.0241772800000000, -0.0104391100000000 ] - [ -0.0000244700000000, 0.0242189400000000, -0.0106668300000000 ] - [ -0.0002122700000000, -0.0240801600000000, -0.0103229300000000 ] - [ -0.0015569200000000, -0.0269542000000000, -0.0049409300000000 ] - [ 0.0000558200000000, -0.0242803100000000, -0.0104343300000000 ] - [ -0.0000619700000000, -0.0243957200000000, -0.0104216500000000 ] - [ 0.0000389700000000, -0.0372280900000000, 0.0344304100000000 ] - [ -0.0004774900000000, -0.0372320300000000, 0.0349789600000000 ] - [ -0.0000153300000000, -0.0370850700000000, 0.0345258200000000 ] - [ -0.0000206800000000, -0.0369508300000000, 0.0345365000000000 ] - [ -0.0024502400000000, 0.0364152100000000, 0.0344322900000000 ] - [ -0.0418612600000000, 0.0076450800000000, 0.0518103400000000 ] - [ 0.0000482100000000, 0.0370742600000000, 0.0345320200000000 ] - [ -0.0000096400000000, 0.0372528900000000, 0.0344329300000000 ] - [ -0.0269704300000000, -0.0155741700000000, 0.0067796100000000 ] - [ -0.0114903100000000, -0.0169141500000000, 0.0065007900000000 ] - [ -0.0118224800000000, -0.0168473700000000, 0.0065395000000000 ] - [ -0.0117338900000000, -0.0167552100000000, 0.0064677300000000 ] - [ 0.0116953800000000, 0.0171137500000000, 0.0058626800000000 ] - [ 0.0115662800000000, 0.0170242000000000, 0.0064285900000000 ] - [ 0.0118385900000000, 0.0168563900000000, 0.0063195800000000 ] - [ 0.0117656000000000, 0.0169465800000000, 0.0064178000000000 ] - [ 0.0113777600000000, -0.0170558800000000, 0.0063862200000000 ] - [ 0.0121318700000000, -0.0171211000000000, 0.0061315100000000 ] - [ 0.0119004600000000, -0.0169394200000000, 0.0063875800000000 ] - [ 0.0117154200000000, -0.0167874500000000, 0.0065059600000000 ] - [ -0.0117721200000000, 0.0164654100000000, 0.0065225500000000 ] - [ -0.0117609600000000, 0.0169507100000000, 0.0063196700000000 ] - [ -0.0119393700000000, 0.0169952000000000, 0.0063808300000000 ] - [ -0.0117875300000000, 0.0168675500000000, 0.0063355000000000 ] - [ 0.1287073100000000, -0.0224284000000000, 0.0062121100000000 ] - [ 0.0045417100000000, -0.0181964700000000, 0.0057883100000000 ] - [ 0.0042841200000000, -0.0177584700000000, 0.0061179000000000 ] - [ 0.0043737500000000, -0.0178481100000000, 0.0060300400000000 ] - [ -0.0042128300000000, 0.0176641000000000, 0.0061288300000000 ] - [ -0.0048194600000000, 0.0174966300000000, 0.0055786100000000 ] - [ -0.0042882600000000, 0.0177772400000000, 0.0058197400000000 ] - [ -0.0043660000000000, 0.0178105400000000, 0.0060122300000000 ] - [ -0.0094623800000000, -0.0151873200000000, 0.0044842400000000 ] - [ -0.0111048500000000, -0.0202783800000000, 0.0059460400000000 ] - [ -0.0043714700000000, -0.0178489500000000, 0.0059495500000000 ] - [ -0.0042149300000000, -0.0178534000000000, 0.0060661800000000 ] - [ 0.0045007100000000, 0.0179642100000000, 0.0059547500000000 ] - [ 0.0042426500000000, 0.0178448800000000, 0.0059590600000000 ] - [ 0.0043005800000000, 0.0177766500000000, 0.0059143900000000 ] - [ 0.0043972900000000, 0.0177718800000000, 0.0059441500000000 ] - [ -0.0505700800000000, 0.0619904400000000, -0.0075988200000000 ] - [ -0.0030794200000000, 0.0270259100000000, 0.0128847600000000 ] - [ -0.0000391600000000, 0.0261759200000000, 0.0132702300000000 ] - [ -0.0000707100000000, 0.0261603800000000, 0.0130593200000000 ] - [ -0.0003315800000000, -0.0265687400000000, 0.0135979600000000 ] - [ 0.0001742600000000, -0.0261655900000000, 0.0131803800000000 ] - [ -0.0000212100000000, -0.0260381400000000, 0.0131567500000000 ] - [ 0.0000306100000000, -0.0261366400000000, 0.0131570400000000 ] - [ 0.0008082600000000, -0.0050075300000000, 0.0252800800000000 ] - [ 0.0004247800000000, -0.0062645200000000, 0.0231745100000000 ] - [ -0.0000399000000000, -0.0066508400000000, 0.0227634700000000 ] - [ -0.0001457700000000, -0.0063682800000000, 0.0224822400000000 ] - [ -0.0006706100000000, 0.0076375800000000, 0.0214811100000000 ] - [ -0.0002870700000000, 0.0066618800000000, 0.0225371800000000 ] - [ 0.0000275600000000, 0.0064744100000000, 0.0224002100000000 ] - [ -0.0000782900000000, 0.0066466700000000, 0.0226116800000000 ] - [ 0.0004076300000000, -0.0133779100000000, -0.0184144200000000 ] - [ 0.0001530800000000, -0.0137097200000000, -0.0190672800000000 ] - [ -0.0001444300000000, -0.0141516600000000, -0.0189280900000000 ] - [ 0.0000482400000000, -0.0139000100000000, -0.0188183100000000 ] - [ 0.0020096300000000, 0.0085829400000000, -0.0213794300000000 ] - [ -0.0001814800000000, 0.0134432500000000, -0.0188601000000000 ] - [ -0.0000211200000000, 0.0139023700000000, -0.0188798700000000 ] - [ -0.0000103600000000, 0.0138636000000000, -0.0189356800000000 ] - [ -0.0001375200000000, 0.0150280800000000, -0.0208676300000000 ] - [ 0.0017959800000000, 0.0173398100000000, -0.0184854700000000 ] - [ -0.0000818600000000, 0.0150883400000000, -0.0207284100000000 ] - [ 0.0000464800000000, 0.0151888300000000, -0.0207905700000000 ] - [ 0.0000007900000000, -0.0151328700000000, -0.0205717200000000 ] - [ 0.0000998600000000, -0.0148189800000000, -0.0209865400000000 ] - [ 0.0000715900000000, -0.0149819800000000, -0.0206766100000000 ] - [ -0.0000385500000000, -0.0146677200000000, -0.0205255700000000 ] - [ 0.0003040100000000, 0.0010875800000000, -0.0606878500000000 ] - [ -0.0001577400000000, 0.0008013800000000, -0.0607987700000000 ] - [ 0.0001072200000000, 0.0008909500000000, -0.0606226300000000 ] - [ -0.0001203200000000, 0.0011508600000000, -0.0605604200000000 ] - [ -0.0002174900000000, -0.0010083700000000, -0.0604840100000000 ] - [ 0.0002217500000000, -0.0023028300000000, -0.0612566800000000 ] - [ 0.0000885700000000, -0.0010325500000000, -0.0605243900000000 ] - [ -0.0009503300000000, -0.0000088300000000, -0.0613716400000000 ] - [ -0.0004559000000000, -0.0032124800000000, 0.0150214700000000 ] - [ 0.0004385900000000, -0.0038663700000000, 0.0157116500000000 ] - [ -0.0000235000000000, -0.0039393100000000, 0.0155004700000000 ] - [ 0.0000049100000000, -0.0039904500000000, 0.0155734000000000 ] - [ 0.0001057100000000, 0.0029397000000000, 0.0155762400000000 ] - [ 0.0000378300000000, 0.0040625900000000, 0.0155277500000000 ] - [ 0.0000596800000000, 0.0039478100000000, 0.0157092500000000 ] - [ 0.0000020800000000, 0.0038819100000000, 0.0154761300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000132200000000, 0.0242279400000000, -0.0104374000000000 ] - [ -0.0006200900000000, 0.0241043700000000, -0.0099915200000000 ] - [ -0.0000077500000000, 0.0242345400000000, -0.0104443700000000 ] - [ 0.0000943700000000, 0.0244957100000000, -0.0104397800000000 ] - [ -0.0001589100000000, -0.0244691000000000, -0.0101429100000000 ] - [ 0.0036257900000000, -0.0188360500000000, -0.0180409500000000 ] - [ -0.0000045700000000, -0.0242360900000000, -0.0104168200000000 ] - [ 0.0000601800000000, -0.0242367500000000, -0.0102957300000000 ] - [ 0.0000271800000000, -0.0370448200000000, 0.0344930300000000 ] - [ 0.0004816900000000, -0.0370017500000000, 0.0344206400000000 ] - [ -0.0000073600000000, -0.0370325300000000, 0.0345402400000000 ] - [ -0.0000755000000000, -0.0368199200000000, 0.0347679300000000 ] - [ 0.0010406200000000, 0.0407644800000000, 0.0320649500000000 ] - [ 0.0328877300000000, 0.0762849200000000, 0.0185371700000000 ] - [ 0.0000245900000000, 0.0371201300000000, 0.0345806700000000 ] - [ -0.0000919300000000, 0.0372015300000000, 0.0346194800000000 ] - [ -0.0111530300000000, 0.0074103200000000, 0.0322077100000000 ] - [ -0.0116952000000000, -0.0171177300000000, 0.0062551800000000 ] - [ -0.0117663500000000, -0.0167394000000000, 0.0064399800000000 ] - [ -0.0117139500000000, -0.0168393100000000, 0.0064298400000000 ] - [ 0.0118880400000000, 0.0172630400000000, 0.0057249600000000 ] - [ 0.0116962800000000, 0.0166461600000000, 0.0064919800000000 ] - [ 0.0116645100000000, 0.0168549200000000, 0.0064221600000000 ] - [ 0.0116840300000000, 0.0167432800000000, 0.0062830700000000 ] - [ 0.0118048300000000, -0.0172369700000000, 0.0058532900000000 ] - [ 0.0119512900000000, -0.0169022400000000, 0.0067251200000000 ] - [ 0.0119092700000000, -0.0169211100000000, 0.0063150600000000 ] - [ 0.0115795000000000, -0.0168384600000000, 0.0064278200000000 ] - [ -0.0120531200000000, 0.0164337100000000, 0.0063846600000000 ] - [ -0.0117370400000000, 0.0168907500000000, 0.0063376000000000 ] - [ -0.0115469000000000, 0.0170064800000000, 0.0062832200000000 ] - [ -0.0117368200000000, 0.0168525500000000, 0.0063653800000000 ] - [ 0.0073711000000000, -0.1280441100000000, 0.0131758200000000 ] - [ 0.0047526300000000, -0.0211343600000000, 0.0069028900000000 ] - [ 0.0043028400000000, -0.0177301000000000, 0.0058359400000000 ] - [ 0.0043941500000000, -0.0177779800000000, 0.0059740400000000 ] - [ -0.0042083800000000, 0.0175641300000000, 0.0059036600000000 ] - [ -0.0040434700000000, 0.0181432500000000, 0.0064863000000000 ] - [ -0.0043226100000000, 0.0177969300000000, 0.0058754600000000 ] - [ -0.0043566400000000, 0.0176997300000000, 0.0058945400000000 ] - [ -0.0017368400000000, -0.0244619300000000, 0.0073624700000000 ] - [ -0.0068564000000000, -0.0229325600000000, 0.0088303000000000 ] - [ -0.0043940500000000, -0.0178576400000000, 0.0059468500000000 ] - [ -0.0043970000000000, -0.0178678900000000, 0.0058166900000000 ] - [ 0.0045103900000000, 0.0175743900000000, 0.0058444700000000 ] - [ 0.0043884200000000, 0.0177582900000000, 0.0059446200000000 ] - [ 0.0043223600000000, 0.0176213700000000, 0.0058025700000000 ] - [ 0.0043175200000000, 0.0177851100000000, 0.0059058300000000 ] - [ -0.0353124700000000, 0.0679862300000000, -0.0033052800000000 ] - [ -0.0006538200000000, 0.0300497100000000, 0.0127378200000000 ] - [ 0.0000556800000000, 0.0260740100000000, 0.0134147700000000 ] - [ 0.0000400500000000, 0.0261690500000000, 0.0133782300000000 ] - [ -0.0002962200000000, -0.0264505900000000, 0.0129679600000000 ] - [ -0.0001171600000000, -0.0259433200000000, 0.0131274100000000 ] - [ 0.0001453500000000, -0.0257534000000000, 0.0133403400000000 ] - [ -0.0000503800000000, -0.0259790800000000, 0.0133373900000000 ] - [ -0.0028045800000000, -0.0009088600000000, 0.0245588800000000 ] - [ 0.0001737700000000, -0.0066415800000000, 0.0225062800000000 ] - [ -0.0000281400000000, -0.0068229000000000, 0.0224293500000000 ] - [ -0.0000144400000000, -0.0065615600000000, 0.0224049800000000 ] - [ 0.0003311200000000, 0.0070247900000000, 0.0217592400000000 ] - [ -0.0000141600000000, 0.0064897500000000, 0.0227159600000000 ] - [ -0.0001301900000000, 0.0064222900000000, 0.0225369000000000 ] - [ 0.0000331900000000, 0.0065555300000000, 0.0224743400000000 ] - [ 0.0010760500000000, -0.0141378200000000, -0.0185715400000000 ] - [ -0.0001312300000000, -0.0138248700000000, -0.0188638800000000 ] - [ -0.0000318400000000, -0.0136840800000000, -0.0189782400000000 ] - [ -0.0000019500000000, -0.0137679300000000, -0.0188352500000000 ] - [ 0.0013617300000000, 0.0120201200000000, -0.0176138100000000 ] - [ -0.0000021400000000, 0.0140589300000000, -0.0188359900000000 ] - [ 0.0000037400000000, 0.0138785200000000, -0.0190408100000000 ] - [ 0.0000736300000000, 0.0138487100000000, -0.0189879700000000 ] - [ -0.0000218900000000, 0.0153796800000000, -0.0204219500000000 ] - [ -0.0050318600000000, 0.0147942800000000, -0.0170903900000000 ] - [ -0.0000754700000000, 0.0149901500000000, -0.0207918900000000 ] - [ -0.0000418800000000, 0.0148688400000000, -0.0208659600000000 ] - [ 0.0000735200000000, -0.0150685900000000, -0.0205082000000000 ] - [ 0.0000965700000000, -0.0151357900000000, -0.0204144600000000 ] - [ 0.0000632400000000, -0.0149015100000000, -0.0206832200000000 ] - [ -0.0001038300000000, -0.0150329900000000, -0.0206493400000000 ] - [ -0.0000222300000000, 0.0008998700000000, -0.0605893400000000 ] - [ -0.0001305500000000, 0.0006376300000000, -0.0609613200000000 ] - [ 0.0000679900000000, 0.0009630300000000, -0.0604852100000000 ] - [ 0.0000566200000000, 0.0005122000000000, -0.0603160700000000 ] - [ 0.0003136100000000, -0.0005267700000000, -0.0603408500000000 ] - [ 0.0000177000000000, -0.0005015900000000, -0.0603568100000000 ] - [ 0.0000186200000000, -0.0012525400000000, -0.0605299600000000 ] - [ -0.0015930400000000, 0.0011516100000000, -0.0613779800000000 ] - [ 0.0002117900000000, -0.0031113000000000, 0.0151309600000000 ] - [ -0.0008765500000000, -0.0037814700000000, 0.0149587500000000 ] - [ 0.0000500100000000, -0.0040413200000000, 0.0157066700000000 ] - [ 0.0000195200000000, -0.0040694400000000, 0.0155391900000000 ] - [ 0.0010833700000000, 0.0048915900000000, 0.0150089600000000 ] - [ -0.0000566800000000, 0.0039899900000000, 0.0158295500000000 ] - [ 0.0000677900000000, 0.0038001700000000, 0.0156616200000000 ] - [ -0.0000005400000000, 0.0040433200000000, 0.0156260100000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000139700000000, 0.0243372500000000, -0.0103696100000000 ] - [ 0.0006238300000000, 0.0244643000000000, -0.0108222200000000 ] - [ 0.0000068200000000, 0.0243313300000000, -0.0103631000000000 ] - [ -0.0000977600000000, 0.0240664200000000, -0.0103650400000000 ] - [ 0.0001532900000000, -0.0240909000000000, -0.0106754800000000 ] - [ -0.0036044300000000, -0.0297020700000000, -0.0027264800000000 ] - [ 0.0000028300000000, -0.0243308000000000, -0.0103890700000000 ] - [ -0.0000611200000000, -0.0243298000000000, -0.0105123100000000 ] - [ -0.0000279400000000, -0.0371162500000000, 0.0345608400000000 ] - [ -0.0004806600000000, -0.0371606700000000, 0.0346252600000000 ] - [ 0.0000081300000000, -0.0371268100000000, 0.0345139000000000 ] - [ 0.0000758300000000, -0.0373418000000000, 0.0342846800000000 ] - [ -0.0010221900000000, 0.0334070000000000, 0.0369948700000000 ] - [ -0.0316171200000000, -0.0011343800000000, 0.0499252500000000 ] - [ -0.0000275000000000, 0.0370401800000000, 0.0344745800000000 ] - [ 0.0000897900000000, 0.0369576300000000, 0.0344336800000000 ] - [ -0.0123776200000000, -0.0415555700000000, -0.0203028900000000 ] - [ -0.0118160600000000, -0.0166074600000000, 0.0065651600000000 ] - [ -0.0117455600000000, -0.0169866600000000, 0.0063876600000000 ] - [ -0.0117981900000000, -0.0168881700000000, 0.0063928700000000 ] - [ 0.0116276800000000, 0.0164721500000000, 0.0070915000000000 ] - [ 0.0118170500000000, 0.0170784800000000, 0.0063321700000000 ] - [ 0.0118486400000000, 0.0168734100000000, 0.0064007900000000 ] - [ 0.0118300500000000, 0.0169830300000000, 0.0065428000000000 ] - [ 0.0117136600000000, -0.0164791200000000, 0.0069774800000000 ] - [ 0.0115437700000000, -0.0168103500000000, 0.0061008900000000 ] - [ 0.0116053200000000, -0.0168081800000000, 0.0065056300000000 ] - [ 0.0119353400000000, -0.0168877500000000, 0.0063954600000000 ] - [ -0.0114563000000000, 0.0172973200000000, 0.0064433300000000 ] - [ -0.0117773000000000, 0.0168369200000000, 0.0064863500000000 ] - [ -0.0119669500000000, 0.0167214400000000, 0.0065378000000000 ] - [ -0.0117744500000000, 0.0168752400000000, 0.0064603400000000 ] - [ 0.0014526900000000, 0.0908242400000000, 0.0005189100000000 ] - [ 0.0040115000000000, -0.0145528400000000, 0.0050115900000000 ] - [ 0.0044571700000000, -0.0179444500000000, 0.0060704300000000 ] - [ 0.0043677900000000, -0.0178922700000000, 0.0059336800000000 ] - [ -0.0045480800000000, 0.0181023100000000, 0.0060050300000000 ] - [ -0.0047185800000000, 0.0175269900000000, 0.0054241300000000 ] - [ -0.0044367500000000, 0.0178729400000000, 0.0060368100000000 ] - [ -0.0044019700000000, 0.0179706900000000, 0.0060161800000000 ] - [ -0.0069807100000000, -0.0112495700000000, 0.0045761000000000 ] - [ -0.0019577200000000, -0.0127382900000000, 0.0031198900000000 ] - [ -0.0043651600000000, -0.0178116200000000, 0.0059647500000000 ] - [ -0.0043627300000000, -0.0178026100000000, 0.0060945400000000 ] - [ 0.0042506900000000, 0.0181013100000000, 0.0060623600000000 ] - [ 0.0043702200000000, 0.0179110400000000, 0.0059626300000000 ] - [ 0.0044370100000000, 0.0180482700000000, 0.0061084500000000 ] - [ 0.0044420500000000, 0.0178847300000000, 0.0060026500000000 ] - [ 0.0339812500000000, -0.0146852700000000, 0.0293767300000000 ] - [ 0.0006328500000000, 0.0222107800000000, 0.0137374100000000 ] - [ -0.0000550500000000, 0.0261817100000000, 0.0130740600000000 ] - [ -0.0000416800000000, 0.0260844200000000, 0.0131102200000000 ] - [ 0.0002910400000000, -0.0258113000000000, 0.0135177900000000 ] - [ 0.0001148000000000, -0.0263097500000000, 0.0133603000000000 ] - [ -0.0001453100000000, -0.0264993500000000, 0.0131463700000000 ] - [ 0.0000504000000000, -0.0262753000000000, 0.0131493600000000 ] - [ 0.0027828900000000, -0.0121992200000000, 0.0204424800000000 ] - [ -0.0001710200000000, -0.0065176900000000, 0.0225338200000000 ] - [ 0.0000259100000000, -0.0063407500000000, 0.0226093600000000 ] - [ 0.0000177500000000, -0.0066032600000000, 0.0226317800000000 ] - [ -0.0003419400000000, 0.0061613600000000, 0.0232635900000000 ] - [ 0.0000155500000000, 0.0066718600000000, 0.0223197600000000 ] - [ 0.0001300700000000, 0.0067333200000000, 0.0225027600000000 ] - [ -0.0000334300000000, 0.0066080000000000, 0.0225628100000000 ] - [ -0.0010899800000000, -0.0135562700000000, -0.0192663300000000 ] - [ 0.0001288300000000, -0.0138433300000000, -0.0189831400000000 ] - [ 0.0000305300000000, -0.0139891900000000, -0.0188671700000000 ] - [ -0.0000017100000000, -0.0138986700000000, -0.0190156700000000 ] - [ -0.0013184300000000, 0.0155967000000000, -0.0202125900000000 ] - [ 0.0000034900000000, 0.0136083100000000, -0.0190086500000000 ] - [ -0.0000027100000000, 0.0137876400000000, -0.0188115900000000 ] - [ -0.0000741200000000, 0.0138175100000000, -0.0188637000000000 ] - [ 0.0000277700000000, 0.0147628600000000, -0.0209892700000000 ] - [ 0.0050239900000000, 0.0153168200000000, -0.0243122100000000 ] - [ 0.0000755300000000, 0.0151558000000000, -0.0206260200000000 ] - [ 0.0000443400000000, 0.0152811500000000, -0.0205495500000000 ] - [ -0.0000739300000000, -0.0150786700000000, -0.0209096600000000 ] - [ -0.0000968000000000, -0.0150079600000000, -0.0210099400000000 ] - [ -0.0000635300000000, -0.0152466900000000, -0.0207356000000000 ] - [ 0.0001064200000000, -0.0151190300000000, -0.0207711900000000 ] - [ 0.0000241400000000, 0.0010387400000000, -0.0604870500000000 ] - [ 0.0001240500000000, 0.0013023700000000, -0.0601042300000000 ] - [ -0.0000674900000000, 0.0009741100000000, -0.0605902800000000 ] - [ -0.0000568300000000, 0.0014230100000000, -0.0607596800000000 ] - [ -0.0003195900000000, -0.0014095800000000, -0.0607342000000000 ] - [ -0.0000048700000000, -0.0014380100000000, -0.0607367700000000 ] - [ -0.0000177000000000, -0.0006835900000000, -0.0605461200000000 ] - [ 0.0016283300000000, -0.0031317600000000, -0.0596773500000000 ] - [ -0.0002273700000000, -0.0048809600000000, 0.0159928400000000 ] - [ 0.0008785600000000, -0.0042077600000000, 0.0161464800000000 ] - [ -0.0000412000000000, -0.0039269800000000, 0.0154035500000000 ] - [ -0.0000188800000000, -0.0039175900000000, 0.0155666300000000 ] - [ -0.0010953900000000, 0.0030995200000000, 0.0161015300000000 ] - [ 0.0000556800000000, 0.0039973300000000, 0.0152780500000000 ] - [ -0.0000702500000000, 0.0041854300000000, 0.0154443300000000 ] - [ 0.0000007300000000, 0.0039429400000000, 0.0154807600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001206500000000, 0.0242221100000000, -0.0103050700000000 ] - [ -0.0000421800000000, 0.0241834700000000, -0.0094852500000000 ] - [ -0.0000533200000000, 0.0242678700000000, -0.0104335800000000 ] - [ 0.0000465600000000, 0.0242777700000000, -0.0104476000000000 ] - [ -0.0000216000000000, -0.0241788000000000, -0.0101237600000000 ] - [ -0.0048801300000000, -0.0246645400000000, -0.0040866600000000 ] - [ -0.0000816700000000, -0.0243678500000000, -0.0104526600000000 ] - [ -0.0001723800000000, -0.0242750300000000, -0.0106352200000000 ] - [ 0.0000122100000000, -0.0372401500000000, 0.0347441100000000 ] - [ 0.0001712400000000, -0.0369027200000000, 0.0351904000000000 ] - [ 0.0000466900000000, -0.0370017900000000, 0.0344193500000000 ] - [ -0.0000224700000000, -0.0370356700000000, 0.0342127700000000 ] - [ -0.0006332700000000, 0.0360735500000000, 0.0351204600000000 ] - [ -0.0093767100000000, 0.0264515200000000, 0.0487589700000000 ] - [ -0.0000008200000000, 0.0371091500000000, 0.0344495900000000 ] - [ 0.0000226600000000, 0.0373696100000000, 0.0343621800000000 ] - [ -0.0093216600000000, 0.0008617800000000, 0.0433828100000000 ] - [ -0.0117609200000000, -0.0164999200000000, 0.0062220400000000 ] - [ -0.0115897600000000, -0.0168600500000000, 0.0068697500000000 ] - [ -0.0118233700000000, -0.0168876200000000, 0.0064605600000000 ] - [ 0.0116097600000000, 0.0167122600000000, 0.0064694500000000 ] - [ 0.0114438700000000, 0.0171440500000000, 0.0063978300000000 ] - [ 0.0117190000000000, 0.0169396800000000, 0.0064831200000000 ] - [ 0.0118275400000000, 0.0169266600000000, 0.0064712900000000 ] - [ 0.0118436400000000, -0.0161157200000000, 0.0062050400000000 ] - [ 0.0121442900000000, -0.0168244100000000, 0.0060755200000000 ] - [ 0.0118188500000000, -0.0169657500000000, 0.0066339600000000 ] - [ 0.0118185600000000, -0.0168572400000000, 0.0065673000000000 ] - [ -0.0116917200000000, 0.0169414000000000, 0.0059517700000000 ] - [ -0.0116523200000000, 0.0168346900000000, 0.0064488700000000 ] - [ -0.0116418000000000, 0.0169948500000000, 0.0064681200000000 ] - [ -0.0117181600000000, 0.0169193200000000, 0.0064924000000000 ] - [ 0.0047121200000000, -0.0107856300000000, -0.0888490500000000 ] - [ 0.0045421100000000, -0.0168822400000000, 0.0053554800000000 ] - [ 0.0042148600000000, -0.0179537600000000, 0.0059515900000000 ] - [ 0.0043035700000000, -0.0178149600000000, 0.0060445900000000 ] - [ -0.0042068800000000, 0.0178833400000000, 0.0062080800000000 ] - [ -0.0047614200000000, 0.0173015300000000, 0.0061152400000000 ] - [ -0.0045147600000000, 0.0179155400000000, 0.0060212200000000 ] - [ -0.0043227800000000, 0.0178964900000000, 0.0060000200000000 ] - [ -0.0058312100000000, -0.0164194100000000, 0.0045409700000000 ] - [ -0.0043932600000000, -0.0149651500000000, 0.0044255800000000 ] - [ -0.0043859300000000, -0.0178440000000000, 0.0060196900000000 ] - [ -0.0042705700000000, -0.0179748300000000, 0.0060162000000000 ] - [ 0.0043859400000000, 0.0179407200000000, 0.0054789100000000 ] - [ 0.0043766100000000, 0.0178435800000000, 0.0059630800000000 ] - [ 0.0044191600000000, 0.0179870800000000, 0.0060424300000000 ] - [ 0.0043892200000000, 0.0178832300000000, 0.0059681300000000 ] - [ 0.0201935900000000, 0.0079401400000000, 0.0300647800000000 ] - [ 0.0000719500000000, 0.0249127500000000, 0.0136173800000000 ] - [ 0.0000572000000000, 0.0262464400000000, 0.0130988900000000 ] - [ 0.0000473300000000, 0.0261577900000000, 0.0130369800000000 ] - [ -0.0004423100000000, -0.0263383800000000, 0.0136011600000000 ] - [ 0.0002544200000000, -0.0262612200000000, 0.0135569500000000 ] - [ 0.0000242600000000, -0.0261573900000000, 0.0133170700000000 ] - [ -0.0000272700000000, -0.0260615800000000, 0.0131750800000000 ] - [ -0.0044027000000000, -0.0016334300000000, 0.0234281300000000 ] - [ -0.0000484900000000, -0.0067713800000000, 0.0226823500000000 ] - [ -0.0000998800000000, -0.0066375000000000, 0.0225841700000000 ] - [ -0.0002834600000000, -0.0064343000000000, 0.0225321000000000 ] - [ 0.0014507500000000, 0.0062858800000000, 0.0228622600000000 ] - [ -0.0001674000000000, 0.0067047700000000, 0.0224541600000000 ] - [ 0.0000150000000000, 0.0065637200000000, 0.0224634300000000 ] - [ -0.0000291800000000, 0.0065417100000000, 0.0225690400000000 ] - [ -0.0005124200000000, -0.0132928200000000, -0.0198475100000000 ] - [ 0.0002502200000000, -0.0138018200000000, -0.0191900700000000 ] - [ -0.0000227000000000, -0.0137594700000000, -0.0187717800000000 ] - [ -0.0000841700000000, -0.0138983300000000, -0.0188339500000000 ] - [ 0.0019544600000000, 0.0157614200000000, -0.0109950700000000 ] - [ 0.0004080700000000, 0.0135214600000000, -0.0182985500000000 ] - [ -0.0000485400000000, 0.0135300500000000, -0.0188598300000000 ] - [ 0.0000101700000000, 0.0138896500000000, -0.0188569000000000 ] - [ 0.0000904800000000, 0.0149191000000000, -0.0204202300000000 ] - [ -0.0068087000000000, 0.0113273000000000, -0.0105446000000000 ] - [ -0.0000791100000000, 0.0151563500000000, -0.0206874800000000 ] - [ 0.0001330000000000, 0.0152679600000000, -0.0206274800000000 ] - [ 0.0000196100000000, -0.0147856800000000, -0.0208184700000000 ] - [ 0.0003819500000000, -0.0145006200000000, -0.0202293400000000 ] - [ 0.0000104200000000, -0.0151402900000000, -0.0207029800000000 ] - [ -0.0000156600000000, -0.0149496900000000, -0.0205118300000000 ] - [ -0.0002592500000000, 0.0008631800000000, -0.0604044900000000 ] - [ -0.0002237600000000, 0.0002639300000000, -0.0602560800000000 ] - [ -0.0000288700000000, 0.0010853400000000, -0.0605581000000000 ] - [ -0.0000723000000000, 0.0014173200000000, -0.0605613500000000 ] - [ 0.0004638800000000, -0.0009024100000000, -0.0604491100000000 ] - [ 0.0003291200000000, -0.0020723600000000, -0.0614739700000000 ] - [ -0.0000063400000000, -0.0009983900000000, -0.0605824800000000 ] - [ 0.0008740800000000, -0.0032141400000000, -0.0605822300000000 ] - [ 0.0003887500000000, -0.0039560900000000, 0.0141037200000000 ] - [ 0.0002259900000000, -0.0038699400000000, 0.0160341500000000 ] - [ 0.0004989800000000, -0.0031804900000000, 0.0158969700000000 ] - [ -0.0000120600000000, -0.0039741400000000, 0.0155893700000000 ] - [ -0.0014941100000000, 0.0030076800000000, 0.0180334400000000 ] - [ 0.0000976700000000, 0.0040131400000000, 0.0154238400000000 ] - [ 0.0001211900000000, 0.0036970600000000, 0.0153055700000000 ] - [ -0.0000219400000000, 0.0039537300000000, 0.0154429000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001173000000000, 0.0243391400000000, -0.0105040000000000 ] - [ 0.0000525400000000, 0.0243842000000000, -0.0113324800000000 ] - [ 0.0000534000000000, 0.0242983100000000, -0.0103728000000000 ] - [ -0.0000475700000000, 0.0242893600000000, -0.0103567700000000 ] - [ 0.0000204700000000, -0.0243840200000000, -0.0106887700000000 ] - [ 0.0049350900000000, -0.0238824000000000, -0.0167684300000000 ] - [ 0.0000811400000000, -0.0241960600000000, -0.0103543300000000 ] - [ 0.0001742200000000, -0.0242918400000000, -0.0101714700000000 ] - [ -0.0000115500000000, -0.0369206900000000, 0.0343157100000000 ] - [ -0.0001730300000000, -0.0372509400000000, 0.0338985900000000 ] - [ -0.0000466700000000, -0.0371573900000000, 0.0346343600000000 ] - [ 0.0000229500000000, -0.0371259000000000, 0.0348459700000000 ] - [ 0.0006397700000000, 0.0380635600000000, 0.0339456600000000 ] - [ 0.0093474300000000, 0.0476807100000000, 0.0204909300000000 ] - [ 0.0000011800000000, 0.0370492400000000, 0.0346055900000000 ] - [ -0.0000206100000000, 0.0367843500000000, 0.0346957200000000 ] - [ -0.0142546500000000, -0.0359222000000000, -0.0320258100000000 ] - [ -0.0117511600000000, -0.0172290900000000, 0.0066068300000000 ] - [ -0.0119192400000000, -0.0168639400000000, 0.0059571100000000 ] - [ -0.0116883300000000, -0.0168399500000000, 0.0063627700000000 ] - [ 0.0119083600000000, 0.0170081400000000, 0.0063508500000000 ] - [ 0.0120710700000000, 0.0165818700000000, 0.0064248200000000 ] - [ 0.0117946100000000, 0.0167869500000000, 0.0063392300000000 ] - [ 0.0116841700000000, 0.0168008900000000, 0.0063546600000000 ] - [ 0.0116717100000000, -0.0176155300000000, 0.0066271100000000 ] - [ 0.0113733600000000, -0.0169087800000000, 0.0067556900000000 ] - [ 0.0116912200000000, -0.0167603300000000, 0.0061887500000000 ] - [ 0.0116960000000000, -0.0168687000000000, 0.0062557500000000 ] - [ -0.0118234400000000, 0.0167811400000000, 0.0068705100000000 ] - [ -0.0118610200000000, 0.0168905500000000, 0.0063747300000000 ] - [ -0.0118687900000000, 0.0167311400000000, 0.0063564400000000 ] - [ -0.0117948500000000, 0.0168072100000000, 0.0063323200000000 ] - [ 0.0040231400000000, -0.0234202500000000, 0.1020911200000000 ] - [ 0.0042164700000000, -0.0187734800000000, 0.0065455000000000 ] - [ 0.0045447500000000, -0.0177189800000000, 0.0059539400000000 ] - [ 0.0044564400000000, -0.0178553000000000, 0.0058635500000000 ] - [ -0.0045501600000000, 0.0177820000000000, 0.0057047600000000 ] - [ -0.0040020800000000, 0.0183637400000000, 0.0057969000000000 ] - [ -0.0042450900000000, 0.0177542400000000, 0.0058918800000000 ] - [ -0.0044377600000000, 0.0177748900000000, 0.0059124800000000 ] - [ -0.0029131600000000, -0.0192056600000000, 0.0073545700000000 ] - [ -0.0043791300000000, -0.0206751900000000, 0.0074774400000000 ] - [ -0.0043735600000000, -0.0178260400000000, 0.0058908600000000 ] - [ -0.0044915200000000, -0.0176969800000000, 0.0058939100000000 ] - [ 0.0043786300000000, 0.0177229800000000, 0.0064336500000000 ] - [ 0.0043838700000000, 0.0178255900000000, 0.0059461400000000 ] - [ 0.0043406600000000, 0.0176811400000000, 0.0058677300000000 ] - [ 0.0043697500000000, 0.0177865000000000, 0.0059412100000000 ] - [ -0.0201123000000000, 0.0441784700000000, -0.0033344200000000 ] - [ -0.0000753200000000, 0.0273173600000000, 0.0128676300000000 ] - [ -0.0000586500000000, 0.0260086700000000, 0.0133917700000000 ] - [ -0.0000467000000000, 0.0260972200000000, 0.0134527200000000 ] - [ 0.0004332700000000, -0.0259205200000000, 0.0128812300000000 ] - [ -0.0002544500000000, -0.0259933200000000, 0.0129314000000000 ] - [ -0.0000237600000000, -0.0260961000000000, 0.0131692100000000 ] - [ 0.0000276100000000, -0.0261924000000000, 0.0133121800000000 ] - [ 0.0043918400000000, -0.0115157800000000, 0.0216014900000000 ] - [ 0.0000506200000000, -0.0063900700000000, 0.0223568000000000 ] - [ 0.0000985100000000, -0.0065284200000000, 0.0224554300000000 ] - [ 0.0002834000000000, -0.0067302400000000, 0.0225021600000000 ] - [ -0.0014698900000000, 0.0068914800000000, 0.0221486600000000 ] - [ 0.0001648400000000, 0.0064570800000000, 0.0225812800000000 ] - [ -0.0000169300000000, 0.0065968100000000, 0.0225750200000000 ] - [ 0.0000300300000000, 0.0066203500000000, 0.0224646800000000 ] - [ 0.0005078000000000, -0.0143481400000000, -0.0180033600000000 ] - [ -0.0002491300000000, -0.0138612500000000, -0.0186635500000000 ] - [ 0.0000228100000000, -0.0139087100000000, -0.0190785600000000 ] - [ 0.0000840900000000, -0.0137698500000000, -0.0190161800000000 ] - [ -0.0019778600000000, 0.0118656400000000, -0.0269871800000000 ] - [ -0.0004195300000000, 0.0141483100000000, -0.0195515900000000 ] - [ 0.0000493900000000, 0.0141379400000000, -0.0189935200000000 ] - [ -0.0000106100000000, 0.0137756900000000, -0.0189949400000000 ] - [ -0.0000836300000000, 0.0152255200000000, -0.0209999700000000 ] - [ 0.0068830000000000, 0.0188218200000000, -0.0310233900000000 ] - [ 0.0000797700000000, 0.0149892400000000, -0.0207308100000000 ] - [ -0.0001340900000000, 0.0148803600000000, -0.0207908000000000 ] - [ -0.0000205700000000, -0.0153558900000000, -0.0206028400000000 ] - [ -0.0003782900000000, -0.0156363100000000, -0.0211847500000000 ] - [ -0.0000106800000000, -0.0150071800000000, -0.0207157900000000 ] - [ 0.0000164500000000, -0.0152029900000000, -0.0209121400000000 ] - [ 0.0002596800000000, 0.0010740000000000, -0.0606706700000000 ] - [ 0.0002241100000000, 0.0016712300000000, -0.0608159100000000 ] - [ 0.0000279200000000, 0.0008535700000000, -0.0605175200000000 ] - [ 0.0000732100000000, 0.0005224000000000, -0.0605121700000000 ] - [ -0.0004625500000000, -0.0010369900000000, -0.0606287400000000 ] - [ -0.0003312800000000, 0.0001308100000000, -0.0596088400000000 ] - [ 0.0000053300000000, -0.0009379400000000, -0.0604943200000000 ] - [ -0.0008841800000000, 0.0013035000000000, -0.0605002200000000 ] - [ -0.0004011100000000, -0.0040250500000000, 0.0170113000000000 ] - [ -0.0002254200000000, -0.0041183000000000, 0.0150757300000000 ] - [ -0.0004991300000000, -0.0048055400000000, 0.0152102200000000 ] - [ 0.0000121400000000, -0.0040120500000000, 0.0155170900000000 ] - [ 0.0014537600000000, 0.0049571500000000, 0.0131053300000000 ] - [ -0.0000955500000000, 0.0039720900000000, 0.0156790800000000 ] - [ -0.0001218200000000, 0.0042855200000000, 0.0157977100000000 ] - [ 0.0000221000000000, 0.0040325200000000, 0.0156632000000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000638800000000, 0.0241831700000000, -0.0103602100000000 ] - [ 0.0000622000000000, 0.0243863500000000, -0.0104479100000000 ] - [ -0.0001398600000000, 0.0244212200000000, -0.0102334400000000 ] - [ -0.0001409500000000, 0.0241504700000000, -0.0105691900000000 ] - [ -0.0015133400000000, -0.0241437500000000, -0.0102229800000000 ] - [ -0.0015012000000000, -0.0244240800000000, -0.0106016300000000 ] - [ 0.0000408800000000, -0.0242490200000000, -0.0105677100000000 ] - [ 0.0000411400000000, -0.0243204900000000, -0.0102351100000000 ] - [ 0.0000124600000000, -0.0369166100000000, 0.0342212500000000 ] - [ 0.0000136700000000, -0.0372366300000000, 0.0348367300000000 ] - [ -0.0000318100000000, -0.0370962000000000, 0.0344255700000000 ] - [ -0.0000319200000000, -0.0370589700000000, 0.0346313200000000 ] - [ 0.0081592200000000, 0.0393799300000000, 0.0325214800000000 ] - [ 0.0082578800000000, 0.0347375200000000, 0.0365278700000000 ] - [ -0.0000160500000000, 0.0369855900000000, 0.0346635400000000 ] - [ -0.0000130100000000, 0.0371653700000000, 0.0343939700000000 ] - [ -0.0143639700000000, -0.0184042300000000, 0.0043774600000000 ] - [ -0.0115389800000000, -0.0172887300000000, 0.0062484600000000 ] - [ -0.0116796200000000, -0.0170010100000000, 0.0063432000000000 ] - [ -0.0118146100000000, -0.0167402300000000, 0.0064441900000000 ] - [ 0.0119493800000000, 0.0172087000000000, 0.0050784800000000 ] - [ 0.0115490000000000, 0.0170579200000000, 0.0065034300000000 ] - [ 0.0117720100000000, 0.0168307100000000, 0.0064374900000000 ] - [ 0.0116354000000000, 0.0168098700000000, 0.0063846400000000 ] - [ 0.0091426800000000, -0.0153004600000000, 0.0084270200000000 ] - [ 0.0119690600000000, -0.0164165200000000, 0.0065736400000000 ] - [ 0.0118274200000000, -0.0167150200000000, 0.0064760600000000 ] - [ 0.0116959800000000, -0.0169763600000000, 0.0063720500000000 ] - [ -0.0115660000000000, 0.0165146600000000, 0.0077445200000000 ] - [ -0.0119626400000000, 0.0166634900000000, 0.0063146800000000 ] - [ -0.0117367200000000, 0.0168864200000000, 0.0063809900000000 ] - [ -0.0118746400000000, 0.0169080300000000, 0.0064335400000000 ] - [ 0.0549408600000000, -0.0533034000000000, 0.0263787500000000 ] - [ 0.0074667200000000, -0.0184715000000000, 0.0060348300000000 ] - [ 0.0044207100000000, -0.0177749700000000, 0.0060082300000000 ] - [ 0.0044531500000000, -0.0177892500000000, 0.0059983400000000 ] - [ -0.0040488300000000, 0.0175372600000000, 0.0063912200000000 ] - [ -0.0045537100000000, 0.0177136900000000, 0.0056980200000000 ] - [ -0.0043600800000000, 0.0179747200000000, 0.0059292700000000 ] - [ -0.0044112000000000, 0.0177798200000000, 0.0059810600000000 ] - [ 0.0448304600000000, 0.0159964700000000, -0.0139327700000000 ] - [ -0.0012479700000000, -0.0171851600000000, 0.0058893300000000 ] - [ -0.0043398800000000, -0.0178858200000000, 0.0058938600000000 ] - [ -0.0043101800000000, -0.0178708900000000, 0.0059057500000000 ] - [ 0.0047073500000000, 0.0181245100000000, 0.0055141700000000 ] - [ 0.0042055900000000, 0.0179455900000000, 0.0062054100000000 ] - [ 0.0044027900000000, 0.0176840300000000, 0.0059758000000000 ] - [ 0.0043497900000000, 0.0178805700000000, 0.0059248100000000 ] - [ -0.1246711000000000, 0.0279185800000000, 0.0127426800000000 ] - [ 0.0001924600000000, 0.0261182700000000, 0.0132442300000000 ] - [ 0.0001145600000000, 0.0261259500000000, 0.0132492700000000 ] - [ -0.0000681700000000, 0.0261257000000000, 0.0132483600000000 ] - [ -0.0000817400000000, -0.0261280700000000, 0.0132433300000000 ] - [ 0.0000620100000000, -0.0261252800000000, 0.0132480400000000 ] - [ 0.0000356200000000, -0.0261291300000000, 0.0132491100000000 ] - [ 0.0001472500000000, -0.0261256900000000, 0.0132476200000000 ] - [ 0.0090927900000000, -0.0067209400000000, 0.0224573800000000 ] - [ 0.0004997500000000, -0.0065843700000000, 0.0225173800000000 ] - [ -0.0000161100000000, -0.0065841100000000, 0.0225189000000000 ] - [ -0.0000309800000000, -0.0065855200000000, 0.0225183900000000 ] - [ 0.0012855300000000, 0.0065857500000000, 0.0225190000000000 ] - [ -0.0001908000000000, 0.0065836800000000, 0.0225190100000000 ] - [ -0.0000110800000000, 0.0065857600000000, 0.0225195400000000 ] - [ -0.0001191700000000, 0.0065850600000000, 0.0225193000000000 ] - [ 0.0012527100000000, -0.0138121600000000, -0.0189416600000000 ] - [ 0.0003182300000000, -0.0138350500000000, -0.0189219600000000 ] - [ 0.0000529400000000, -0.0138327400000000, -0.0189252400000000 ] - [ 0.0001769900000000, -0.0138325000000000, -0.0189243000000000 ] - [ -0.0031059900000000, 0.0138346000000000, -0.0189122600000000 ] - [ 0.0000433400000000, 0.0138332200000000, -0.0189226600000000 ] - [ 0.0000877800000000, 0.0138319600000000, -0.0189256400000000 ] - [ -0.0000274100000000, 0.0138324000000000, -0.0189261700000000 ] - [ 0.0009430200000000, 0.0146487000000000, -0.0213958600000000 ] - [ 0.0009414100000000, 0.0154863500000000, -0.0200055400000000 ] - [ -0.0000758000000000, 0.0150088800000000, -0.0206929100000000 ] - [ -0.0000775900000000, 0.0151364800000000, -0.0207191400000000 ] - [ -0.0002520700000000, -0.0147902400000000, -0.0207831800000000 ] - [ -0.0002525600000000, -0.0153628600000000, -0.0206294900000000 ] - [ -0.0000141600000000, -0.0152207800000000, -0.0207337100000000 ] - [ -0.0000136100000000, -0.0149314000000000, -0.0206794300000000 ] - [ 0.0000484500000000, 0.0012041500000000, -0.0602878200000000 ] - [ 0.0000475100000000, 0.0007319400000000, -0.0607881200000000 ] - [ -0.0000654100000000, 0.0009662300000000, -0.0605211900000000 ] - [ -0.0000636900000000, 0.0009727200000000, -0.0605559700000000 ] - [ -0.0009943100000000, -0.0014562400000000, -0.0608853500000000 ] - [ -0.0009891400000000, -0.0004669100000000, -0.0601868300000000 ] - [ 0.0003251300000000, -0.0003048400000000, -0.0606960300000000 ] - [ 0.0003232800000000, -0.0016211200000000, -0.0603744600000000 ] - [ 0.0000455300000000, -0.0040058000000000, 0.0155848300000000 ] - [ 0.0005620800000000, -0.0039947900000000, 0.0155560200000000 ] - [ -0.0001374500000000, -0.0039919400000000, 0.0155534700000000 ] - [ 0.0000411900000000, -0.0039926100000000, 0.0155534700000000 ] - [ -0.0001529700000000, 0.0039936400000000, 0.0155513600000000 ] - [ 0.0000826300000000, 0.0039921000000000, 0.0155525700000000 ] - [ -0.0001605500000000, 0.0039833600000000, 0.0155478100000000 ] - [ 0.0000771400000000, 0.0039928600000000, 0.0155543900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001714500000000, 0.0244060400000000, -0.0107410600000000 ] - [ -0.0001714500000000, 0.0244060400000000, -0.0107410600000000 ] - [ -0.0002354900000000, 0.0242840200000000, -0.0102814300000000 ] - [ 0.0002354900000000, 0.0242840200000000, -0.0102814300000000 ] - [ -0.0004233100000000, -0.0243934000000000, -0.0107391300000000 ] - [ 0.0004233100000000, -0.0243934000000000, -0.0107391300000000 ] - [ -0.0000098800000000, -0.0242913500000000, -0.0104818700000000 ] - [ 0.0000098800000000, -0.0242913500000000, -0.0104818700000000 ] - [ -0.0000111300000000, -0.0367454000000000, 0.0341772000000000 ] - [ 0.0000111300000000, -0.0367454000000000, 0.0341772000000000 ] - [ 0.0001054900000000, -0.0370073800000000, 0.0342744000000000 ] - [ -0.0001054900000000, -0.0370073800000000, 0.0342744000000000 ] - [ -0.0013737800000000, 0.0301216700000000, 0.0367388900000000 ] - [ 0.0013737800000000, 0.0301216700000000, 0.0367388900000000 ] - [ 0.0000261400000000, 0.0371807400000000, 0.0344258100000000 ] - [ -0.0000261400000000, 0.0371807400000000, 0.0344258100000000 ] - [ -0.0121575300000000, -0.0105430900000000, 0.0102277400000000 ] - [ -0.0116340300000000, -0.0163241200000000, 0.0066094400000000 ] - [ -0.0117970800000000, -0.0168335500000000, 0.0063046700000000 ] - [ -0.0116800500000000, -0.0168255100000000, 0.0065130600000000 ] - [ 0.0116094700000000, 0.0178411900000000, 0.0052941500000000 ] - [ 0.0121099100000000, 0.0169577700000000, 0.0065132200000000 ] - [ 0.0115828600000000, 0.0170333100000000, 0.0067054300000000 ] - [ 0.0118076000000000, 0.0169126800000000, 0.0065080600000000 ] - [ 0.0121575300000000, -0.0105430900000000, 0.0102277400000000 ] - [ 0.0116340300000000, -0.0163241200000000, 0.0066094400000000 ] - [ 0.0117970800000000, -0.0168335500000000, 0.0063046700000000 ] - [ 0.0116800500000000, -0.0168255100000000, 0.0065130600000000 ] - [ -0.0116094700000000, 0.0178411900000000, 0.0052941500000000 ] - [ -0.0121099100000000, 0.0169577700000000, 0.0065132200000000 ] - [ -0.0115828600000000, 0.0170333100000000, 0.0067054300000000 ] - [ -0.0118076000000000, 0.0169126800000000, 0.0065080600000000 ] - [ -0.0300327400000000, 0.0229877400000000, -0.0119836800000000 ] - [ 0.0034932300000000, -0.0139114700000000, 0.0047494100000000 ] - [ 0.0043305600000000, -0.0178839300000000, 0.0060697300000000 ] - [ 0.0043489600000000, -0.0177887600000000, 0.0059814500000000 ] - [ -0.0039370100000000, 0.0175127000000000, 0.0061596500000000 ] - [ -0.0043412600000000, 0.0180152100000000, 0.0060876000000000 ] - [ -0.0044697000000000, 0.0182019000000000, 0.0059855200000000 ] - [ -0.0043710600000000, 0.0179777900000000, 0.0058868200000000 ] - [ 0.0300327400000000, 0.0229877400000000, -0.0119836800000000 ] - [ -0.0034932300000000, -0.0139114700000000, 0.0047494100000000 ] - [ -0.0043305600000000, -0.0178839300000000, 0.0060697300000000 ] - [ -0.0043489600000000, -0.0177887600000000, 0.0059814500000000 ] - [ 0.0039370100000000, 0.0175127000000000, 0.0061596500000000 ] - [ 0.0043412600000000, 0.0180152100000000, 0.0060876000000000 ] - [ 0.0044697000000000, 0.0182019000000000, 0.0059855200000000 ] - [ 0.0043710600000000, 0.0179777900000000, 0.0058868200000000 ] - [ 0.0000000000000000, -0.1118748100000000, 0.0073228700000000 ] - [ 0.0000000000000000, 0.0226796700000000, 0.0136961800000000 ] - [ 0.0000000000000000, 0.0260656400000000, 0.0133095700000000 ] - [ 0.0000000000000000, 0.0260940400000000, 0.0132686500000000 ] - [ 0.0000000000000000, -0.0265689900000000, 0.0135456700000000 ] - [ 0.0000000000000000, -0.0263371300000000, 0.0131705900000000 ] - [ 0.0000000000000000, -0.0257615100000000, 0.0134864800000000 ] - [ 0.0000000000000000, -0.0260342700000000, 0.0132334200000000 ] - [ 0.0000000000000000, 0.0430681600000000, 0.0588906200000000 ] - [ 0.0000000000000000, -0.0064609200000000, 0.0221813000000000 ] - [ 0.0000000000000000, -0.0063752800000000, 0.0225270500000000 ] - [ 0.0000000000000000, -0.0064993400000000, 0.0225484700000000 ] - [ 0.0000000000000000, 0.0081811100000000, 0.0219726600000000 ] - [ 0.0000000000000000, 0.0065992600000000, 0.0223379100000000 ] - [ 0.0000000000000000, 0.0067059300000000, 0.0228754700000000 ] - [ 0.0000000000000000, 0.0064703000000000, 0.0225069300000000 ] - [ 0.0000000000000000, -0.0211840400000000, -0.0144257900000000 ] - [ 0.0000000000000000, -0.0139043000000000, -0.0188473000000000 ] - [ 0.0000000000000000, -0.0135999100000000, -0.0186720000000000 ] - [ 0.0000000000000000, -0.0139320500000000, -0.0188290100000000 ] - [ 0.0000000000000000, 0.0129074900000000, -0.0169403600000000 ] - [ 0.0000000000000000, 0.0138027200000000, -0.0184440100000000 ] - [ 0.0000000000000000, 0.0138436200000000, -0.0191567800000000 ] - [ 0.0000000000000000, 0.0137476200000000, -0.0189793400000000 ] - [ 0.0001143100000000, 0.0152390200000000, -0.0212680600000000 ] - [ -0.0001143100000000, 0.0152390200000000, -0.0212680600000000 ] - [ 0.0000183100000000, 0.0149197400000000, -0.0207725000000000 ] - [ -0.0000183100000000, 0.0149197400000000, -0.0207725000000000 ] - [ -0.0003168800000000, -0.0155823500000000, -0.0207954800000000 ] - [ 0.0003168800000000, -0.0155823500000000, -0.0207954800000000 ] - [ 0.0000843500000000, -0.0151346600000000, -0.0206234300000000 ] - [ -0.0000843500000000, -0.0151346600000000, -0.0206234300000000 ] - [ -0.0000729100000000, 0.0009227000000000, -0.0603324700000000 ] - [ 0.0000729100000000, 0.0009227000000000, -0.0603324700000000 ] - [ 0.0000179900000000, 0.0010606300000000, -0.0604413000000000 ] - [ -0.0000179900000000, 0.0010606300000000, -0.0604413000000000 ] - [ -0.0013596700000000, -0.0006096800000000, -0.0609279100000000 ] - [ 0.0013596700000000, -0.0006096800000000, -0.0609279100000000 ] - [ 0.0001379400000000, -0.0006953000000000, -0.0606057300000000 ] - [ -0.0001379400000000, -0.0006953000000000, -0.0606057300000000 ] - [ 0.0000000000000000, -0.0008166100000000, 0.0083060100000000 ] - [ 0.0000000000000000, -0.0041471000000000, 0.0158014100000000 ] - [ 0.0000000000000000, -0.0041403500000000, 0.0156542300000000 ] - [ 0.0000000000000000, -0.0039401400000000, 0.0155214500000000 ] - [ 0.0000000000000000, 0.0038339000000000, 0.0146179600000000 ] - [ 0.0000000000000000, 0.0039609200000000, 0.0153419000000000 ] - [ 0.0000000000000000, 0.0055610500000000, 0.0161193600000000 ] - [ 0.0000000000000000, 0.0040455400000000, 0.0156220000000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001633600000000, 0.0241604200000000, -0.0100738400000000 ] - [ 0.0001633600000000, 0.0241604200000000, -0.0100738400000000 ] - [ 0.0002381600000000, 0.0242856600000000, -0.0105226800000000 ] - [ -0.0002381600000000, 0.0242856600000000, -0.0105226800000000 ] - [ 0.0004108300000000, -0.0241596000000000, -0.0100489900000000 ] - [ -0.0004108300000000, -0.0241596000000000, -0.0100489900000000 ] - [ 0.0000113400000000, -0.0242774900000000, -0.0103221100000000 ] - [ -0.0000113400000000, -0.0242774900000000, -0.0103221100000000 ] - [ 0.0000092200000000, -0.0374083900000000, 0.0348781500000000 ] - [ -0.0000092200000000, -0.0374083900000000, 0.0348781500000000 ] - [ -0.0001054800000000, -0.0371503500000000, 0.0347845000000000 ] - [ 0.0001054800000000, -0.0371503500000000, 0.0347845000000000 ] - [ 0.0014237700000000, 0.0440778200000000, 0.0322858300000000 ] - [ -0.0014237700000000, 0.0440778200000000, 0.0322858300000000 ] - [ -0.0000287100000000, 0.0369740400000000, 0.0346299100000000 ] - [ 0.0000287100000000, 0.0369740400000000, 0.0346299100000000 ] - [ -0.0112678700000000, -0.0232176200000000, 0.0025877600000000 ] - [ -0.0118737200000000, -0.0174003000000000, 0.0062036000000000 ] - [ -0.0117126000000000, -0.0168881400000000, 0.0065124000000000 ] - [ -0.0118313900000000, -0.0168998700000000, 0.0063064400000000 ] - [ 0.0118986500000000, 0.0158994400000000, 0.0075292000000000 ] - [ 0.0114054400000000, 0.0167683300000000, 0.0063127100000000 ] - [ 0.0119328400000000, 0.0166871700000000, 0.0061091600000000 ] - [ 0.0117026600000000, 0.0168079900000000, 0.0063119000000000 ] - [ 0.0112678700000000, -0.0232176200000000, 0.0025877600000000 ] - [ 0.0118737200000000, -0.0174003000000000, 0.0062036000000000 ] - [ 0.0117126000000000, -0.0168881400000000, 0.0065124000000000 ] - [ 0.0118313900000000, -0.0168998700000000, 0.0063064400000000 ] - [ -0.0118986500000000, 0.0158994400000000, 0.0075292000000000 ] - [ -0.0114054400000000, 0.0167683300000000, 0.0063127100000000 ] - [ -0.0119328400000000, 0.0166871700000000, 0.0061091600000000 ] - [ -0.0117026600000000, 0.0168079900000000, 0.0063119000000000 ] - [ 0.0401177900000000, -0.0596891100000000, 0.0242631400000000 ] - [ 0.0052828200000000, -0.0217550600000000, 0.0071568400000000 ] - [ 0.0044295000000000, -0.0177805800000000, 0.0058346500000000 ] - [ 0.0044145300000000, -0.0178777000000000, 0.0059235900000000 ] - [ -0.0048180700000000, 0.0181561600000000, 0.0057444800000000 ] - [ -0.0044197700000000, 0.0176529700000000, 0.0058224400000000 ] - [ -0.0042931300000000, 0.0174601700000000, 0.0059269400000000 ] - [ -0.0043903200000000, 0.0176858600000000, 0.0060203900000000 ] - [ -0.0401177900000000, -0.0596891100000000, 0.0242631400000000 ] - [ -0.0052828200000000, -0.0217550600000000, 0.0071568400000000 ] - [ -0.0044295000000000, -0.0177805800000000, 0.0058346500000000 ] - [ -0.0044145300000000, -0.0178777000000000, 0.0059235900000000 ] - [ 0.0048180700000000, 0.0181561600000000, 0.0057444800000000 ] - [ 0.0044197700000000, 0.0176529700000000, 0.0058224400000000 ] - [ 0.0042931300000000, 0.0174601700000000, 0.0059269400000000 ] - [ 0.0043903200000000, 0.0176858600000000, 0.0060203900000000 ] - [ 0.0000000000000000, 0.1650254700000000, 0.0169937600000000 ] - [ 0.0000000000000000, 0.0295764000000000, 0.0127850800000000 ] - [ 0.0000000000000000, 0.0261889600000000, 0.0131839400000000 ] - [ 0.0000000000000000, 0.0261613200000000, 0.0132282400000000 ] - [ 0.0000000000000000, -0.0256928200000000, 0.0129556600000000 ] - [ 0.0000000000000000, -0.0259161000000000, 0.0133239100000000 ] - [ 0.0000000000000000, -0.0264968200000000, 0.0130031100000000 ] - [ 0.0000000000000000, -0.0262192600000000, 0.0132594500000000 ] - [ 0.0000000000000000, -0.0549955800000000, -0.0122705800000000 ] - [ 0.0000000000000000, -0.0066978700000000, 0.0228577800000000 ] - [ 0.0000000000000000, -0.0067989700000000, 0.0225096400000000 ] - [ 0.0000000000000000, -0.0066738900000000, 0.0224888200000000 ] - [ 0.0000000000000000, 0.0049434200000000, 0.0230593300000000 ] - [ 0.0000000000000000, 0.0065662300000000, 0.0226959100000000 ] - [ 0.0000000000000000, 0.0064560200000000, 0.0221700400000000 ] - [ 0.0000000000000000, 0.0066941800000000, 0.0225275800000000 ] - [ 0.0000000000000000, -0.0065207300000000, -0.0234002100000000 ] - [ 0.0000000000000000, -0.0137638500000000, -0.0190005100000000 ] - [ 0.0000000000000000, -0.0140660500000000, -0.0191778700000000 ] - [ 0.0000000000000000, -0.0137339500000000, -0.0190237300000000 ] - [ 0.0000000000000000, 0.0147969000000000, -0.0209235600000000 ] - [ 0.0000000000000000, 0.0138671800000000, -0.0194009700000000 ] - [ 0.0000000000000000, 0.0138218200000000, -0.0186965300000000 ] - [ 0.0000000000000000, 0.0139176200000000, -0.0188725600000000 ] - [ -0.0001042000000000, 0.0148751800000000, -0.0201502700000000 ] - [ 0.0001042000000000, 0.0148751800000000, -0.0201502700000000 ] - [ -0.0000186900000000, 0.0152258000000000, -0.0206406700000000 ] - [ 0.0000186900000000, 0.0152258000000000, -0.0206406700000000 ] - [ 0.0003169700000000, -0.0145742800000000, -0.0206223700000000 ] - [ -0.0003169700000000, -0.0145742800000000, -0.0206223700000000 ] - [ -0.0000863800000000, -0.0150192000000000, -0.0207956400000000 ] - [ 0.0000863800000000, -0.0150192000000000, -0.0207956400000000 ] - [ 0.0000758600000000, 0.0010153400000000, -0.0607385800000000 ] - [ -0.0000758600000000, 0.0010153400000000, -0.0607385800000000 ] - [ -0.0000218700000000, 0.0008786000000000, -0.0606324600000000 ] - [ 0.0000218700000000, 0.0008786000000000, -0.0606324600000000 ] - [ 0.0013408000000000, -0.0013218600000000, -0.0601523100000000 ] - [ -0.0013408000000000, -0.0013218600000000, -0.0601523100000000 ] - [ -0.0001362200000000, -0.0012201500000000, -0.0604671500000000 ] - [ 0.0001362200000000, -0.0012201500000000, -0.0604671500000000 ] - [ 0.0000000000000000, -0.0071811700000000, 0.0227274100000000 ] - [ 0.0000000000000000, -0.0038360300000000, 0.0153043400000000 ] - [ 0.0000000000000000, -0.0038332600000000, 0.0154457000000000 ] - [ 0.0000000000000000, -0.0040458600000000, 0.0155871000000000 ] - [ 0.0000000000000000, 0.0041403400000000, 0.0164869200000000 ] - [ 0.0000000000000000, 0.0040216700000000, 0.0157627800000000 ] - [ 0.0000000000000000, 0.0024108600000000, 0.0149703200000000 ] - [ 0.0000000000000000, 0.0039413200000000, 0.0154857600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004292000000000, 0.0241019700000000, -0.0108209500000000 ] - [ -0.0004292000000000, 0.0241019700000000, -0.0108209500000000 ] - [ 0.0001432900000000, 0.0244050200000000, -0.0102433300000000 ] - [ -0.0001432900000000, 0.0244050200000000, -0.0102433300000000 ] - [ -0.0004647800000000, -0.0242234800000000, -0.0112038400000000 ] - [ 0.0004647800000000, -0.0242234800000000, -0.0112038400000000 ] - [ 0.0000112500000000, -0.0242964300000000, -0.0102000100000000 ] - [ -0.0000112500000000, -0.0242964300000000, -0.0102000100000000 ] - [ -0.0002025400000000, -0.0365575500000000, 0.0347636300000000 ] - [ 0.0002025400000000, -0.0365575500000000, 0.0347636300000000 ] - [ -0.0000110100000000, -0.0371944200000000, 0.0348290600000000 ] - [ 0.0000110100000000, -0.0371944200000000, 0.0348290600000000 ] - [ 0.0017368500000000, 0.0380086600000000, 0.0335505700000000 ] - [ -0.0017368500000000, 0.0380086600000000, 0.0335505700000000 ] - [ -0.0000388500000000, 0.0369138700000000, 0.0346524000000000 ] - [ 0.0000388500000000, 0.0369138700000000, 0.0346524000000000 ] - [ -0.0177490700000000, -0.0130308900000000, 0.0063738300000000 ] - [ -0.0121880400000000, -0.0171173200000000, 0.0067153300000000 ] - [ -0.0118612600000000, -0.0169170200000000, 0.0060028500000000 ] - [ -0.0116265900000000, -0.0168917600000000, 0.0062569400000000 ] - [ 0.0127820200000000, 0.0164013400000000, 0.0077602700000000 ] - [ 0.0121223700000000, 0.0168945300000000, 0.0062727700000000 ] - [ 0.0118163900000000, 0.0167119800000000, 0.0062982000000000 ] - [ 0.0117283100000000, 0.0167500100000000, 0.0063449100000000 ] - [ 0.0177490700000000, -0.0130308900000000, 0.0063738300000000 ] - [ 0.0121880400000000, -0.0171173200000000, 0.0067153300000000 ] - [ 0.0118612600000000, -0.0169170200000000, 0.0060028500000000 ] - [ 0.0116265900000000, -0.0168917600000000, 0.0062569400000000 ] - [ -0.0127820200000000, 0.0164013400000000, 0.0077602700000000 ] - [ -0.0121223700000000, 0.0168945300000000, 0.0062727700000000 ] - [ -0.0118163900000000, 0.0167119800000000, 0.0062982000000000 ] - [ -0.0117283100000000, 0.0167500100000000, 0.0063449100000000 ] - [ 0.0249298800000000, -0.0341132800000000, 0.0225478100000000 ] - [ 0.0047414900000000, -0.0183212000000000, 0.0063284000000000 ] - [ 0.0043538400000000, -0.0176638200000000, 0.0058090800000000 ] - [ 0.0045661400000000, -0.0177012500000000, 0.0057471100000000 ] - [ -0.0040364400000000, 0.0181084800000000, 0.0063196300000000 ] - [ -0.0044456400000000, 0.0179498500000000, 0.0062674300000000 ] - [ -0.0044665600000000, 0.0177364400000000, 0.0060301800000000 ] - [ -0.0044673400000000, 0.0177404700000000, 0.0058859800000000 ] - [ -0.0249298800000000, -0.0341132800000000, 0.0225478100000000 ] - [ -0.0047414900000000, -0.0183212000000000, 0.0063284000000000 ] - [ -0.0043538400000000, -0.0176638200000000, 0.0058090800000000 ] - [ -0.0045661400000000, -0.0177012500000000, 0.0057471100000000 ] - [ 0.0040364400000000, 0.0181084800000000, 0.0063196300000000 ] - [ 0.0044456400000000, 0.0179498500000000, 0.0062674300000000 ] - [ 0.0044665600000000, 0.0177364400000000, 0.0060301800000000 ] - [ 0.0044673400000000, 0.0177404700000000, 0.0058859800000000 ] - [ 0.0000000000000000, 0.0202265500000000, -0.0943210300000000 ] - [ 0.0000000000000000, 0.0265719300000000, 0.0121446600000000 ] - [ 0.0000000000000000, 0.0261865400000000, 0.0134157000000000 ] - [ 0.0000000000000000, 0.0261464300000000, 0.0137204400000000 ] - [ 0.0000000000000000, -0.0264157400000000, 0.0127744000000000 ] - [ 0.0000000000000000, -0.0260482700000000, 0.0130303100000000 ] - [ 0.0000000000000000, -0.0263664500000000, 0.0130094900000000 ] - [ 0.0000000000000000, -0.0261124700000000, 0.0133188700000000 ] - [ 0.0000000000000000, 0.0221674800000000, 0.0654131500000000 ] - [ 0.0000000000000000, -0.0059301500000000, 0.0225700800000000 ] - [ 0.0000000000000000, -0.0068872900000000, 0.0223883700000000 ] - [ 0.0000000000000000, -0.0069963200000000, 0.0225084600000000 ] - [ 0.0000000000000000, 0.0059707600000000, 0.0226865500000000 ] - [ 0.0000000000000000, 0.0066208200000000, 0.0225071300000000 ] - [ 0.0000000000000000, 0.0066859400000000, 0.0228107800000000 ] - [ 0.0000000000000000, 0.0065994300000000, 0.0225380400000000 ] - [ 0.0000000000000000, -0.0108505400000000, -0.0066035400000000 ] - [ 0.0000000000000000, -0.0137974400000000, -0.0184727200000000 ] - [ 0.0000000000000000, -0.0138639600000000, -0.0189489700000000 ] - [ 0.0000000000000000, -0.0136958900000000, -0.0191254000000000 ] - [ 0.0000000000000000, 0.0139631500000000, -0.0195513800000000 ] - [ 0.0000000000000000, 0.0138631500000000, -0.0188193700000000 ] - [ 0.0000000000000000, 0.0138420100000000, -0.0187416100000000 ] - [ 0.0000000000000000, 0.0135900700000000, -0.0189538100000000 ] - [ -0.0006688900000000, 0.0170047300000000, -0.0197959700000000 ] - [ 0.0006688900000000, 0.0170047300000000, -0.0197959700000000 ] - [ -0.0000063300000000, 0.0149140600000000, -0.0206921800000000 ] - [ 0.0000063300000000, 0.0149140600000000, -0.0206921800000000 ] - [ 0.0001246400000000, -0.0158226400000000, -0.0204400200000000 ] - [ -0.0001246400000000, -0.0158226400000000, -0.0204400200000000 ] - [ -0.0000323100000000, -0.0152967000000000, -0.0209688000000000 ] - [ 0.0000323100000000, -0.0152967000000000, -0.0209688000000000 ] - [ 0.0001437200000000, 0.0007656300000000, -0.0606897500000000 ] - [ -0.0001437200000000, 0.0007656300000000, -0.0606897500000000 ] - [ -0.0001202500000000, 0.0009317900000000, -0.0605581700000000 ] - [ 0.0001202500000000, 0.0009317900000000, -0.0605581700000000 ] - [ -0.0019764200000000, -0.0006984500000000, -0.0609151200000000 ] - [ 0.0019764200000000, -0.0006984500000000, -0.0609151200000000 ] - [ 0.0000662300000000, -0.0000148400000000, -0.0602436900000000 ] - [ -0.0000662300000000, -0.0000148400000000, -0.0602436900000000 ] - [ 0.0000000000000000, -0.0101792700000000, 0.0323577100000000 ] - [ 0.0000000000000000, -0.0040406200000000, 0.0156395200000000 ] - [ 0.0000000000000000, -0.0040314900000000, 0.0154682900000000 ] - [ 0.0000000000000000, -0.0040475500000000, 0.0156587300000000 ] - [ 0.0000000000000000, 0.0036830100000000, 0.0153337100000000 ] - [ 0.0000000000000000, 0.0037942800000000, 0.0155416700000000 ] - [ 0.0000000000000000, 0.0063154900000000, 0.0170475500000000 ] - [ 0.0000000000000000, 0.0040808400000000, 0.0156851200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0004343300000000, 0.0244606000000000, -0.0099996100000000 ] - [ 0.0004343300000000, 0.0244606000000000, -0.0099996100000000 ] - [ -0.0001394800000000, 0.0241600700000000, -0.0105637900000000 ] - [ 0.0001394800000000, 0.0241600700000000, -0.0105637900000000 ] - [ 0.0004807500000000, -0.0243275400000000, -0.0095913000000000 ] - [ -0.0004807500000000, -0.0243275400000000, -0.0095913000000000 ] - [ -0.0000104000000000, -0.0242706600000000, -0.0106040000000000 ] - [ 0.0000104000000000, -0.0242706600000000, -0.0106040000000000 ] - [ 0.0002075000000000, -0.0376014100000000, 0.0343052000000000 ] - [ -0.0002075000000000, -0.0376014100000000, 0.0343052000000000 ] - [ 0.0000089700000000, -0.0369657600000000, 0.0342283100000000 ] - [ -0.0000089700000000, -0.0369657600000000, 0.0342283100000000 ] - [ -0.0017252400000000, 0.0361278400000000, 0.0355420000000000 ] - [ 0.0017252400000000, 0.0361278400000000, 0.0355420000000000 ] - [ 0.0000392400000000, 0.0372449200000000, 0.0344032800000000 ] - [ -0.0000392400000000, 0.0372449200000000, 0.0344032800000000 ] - [ -0.0057526800000000, -0.0207091600000000, 0.0064295200000000 ] - [ -0.0113199900000000, -0.0166044900000000, 0.0061047900000000 ] - [ -0.0116522900000000, -0.0168098700000000, 0.0068179600000000 ] - [ -0.0118847600000000, -0.0168371800000000, 0.0065668000000000 ] - [ 0.0107575700000000, 0.0172989000000000, 0.0051043800000000 ] - [ 0.0113914100000000, 0.0168314800000000, 0.0065478400000000 ] - [ 0.0116984500000000, 0.0170168900000000, 0.0065219900000000 ] - [ 0.0117844900000000, 0.0169779200000000, 0.0064804600000000 ] - [ 0.0057526800000000, -0.0207091600000000, 0.0064295200000000 ] - [ 0.0113199900000000, -0.0166044900000000, 0.0061047900000000 ] - [ 0.0116522900000000, -0.0168098700000000, 0.0068179600000000 ] - [ 0.0118847600000000, -0.0168371800000000, 0.0065668000000000 ] - [ -0.0107575700000000, 0.0172989000000000, 0.0051043800000000 ] - [ -0.0113914100000000, 0.0168314800000000, 0.0065478400000000 ] - [ -0.0116984500000000, 0.0170168900000000, 0.0065219900000000 ] - [ -0.0117844900000000, 0.0169779200000000, 0.0064804600000000 ] - [ -0.0162029300000000, -0.0014376800000000, -0.0108512500000000 ] - [ 0.0040234500000000, -0.0173214300000000, 0.0055784200000000 ] - [ 0.0044055200000000, -0.0180046200000000, 0.0061018900000000 ] - [ 0.0041950000000000, -0.0179692300000000, 0.0061627800000000 ] - [ -0.0047443700000000, 0.0175588200000000, 0.0055996200000000 ] - [ -0.0043157300000000, 0.0177171700000000, 0.0056418700000000 ] - [ -0.0042925100000000, 0.0179305000000000, 0.0058822700000000 ] - [ -0.0042921400000000, 0.0179286700000000, 0.0060230500000000 ] - [ 0.0162029300000000, -0.0014376800000000, -0.0108512500000000 ] - [ -0.0040234500000000, -0.0173214300000000, 0.0055784200000000 ] - [ -0.0044055200000000, -0.0180046200000000, 0.0061018900000000 ] - [ -0.0041950000000000, -0.0179692300000000, 0.0061627800000000 ] - [ 0.0047443700000000, 0.0175588200000000, 0.0055996200000000 ] - [ 0.0043157300000000, 0.0177171700000000, 0.0056418700000000 ] - [ 0.0042925100000000, 0.0179305000000000, 0.0058822700000000 ] - [ 0.0042921400000000, 0.0179286700000000, 0.0060230500000000 ] - [ 0.0000000000000000, 0.0299145900000000, 0.1201410000000000 ] - [ 0.0000000000000000, 0.0256643900000000, 0.0143475700000000 ] - [ 0.0000000000000000, 0.0260649900000000, 0.0130722400000000 ] - [ 0.0000000000000000, 0.0261096200000000, 0.0127715700000000 ] - [ 0.0000000000000000, -0.0258295100000000, 0.0137014600000000 ] - [ 0.0000000000000000, -0.0262053200000000, 0.0134593700000000 ] - [ 0.0000000000000000, -0.0258868400000000, 0.0134710300000000 ] - [ 0.0000000000000000, -0.0261421900000000, 0.0131699900000000 ] - [ 0.0000000000000000, -0.0336488600000000, -0.0191473200000000 ] - [ 0.0000000000000000, -0.0072266200000000, 0.0224627900000000 ] - [ 0.0000000000000000, -0.0062780200000000, 0.0226458400000000 ] - [ 0.0000000000000000, -0.0061686500000000, 0.0225275100000000 ] - [ 0.0000000000000000, 0.0072126500000000, 0.0223166100000000 ] - [ 0.0000000000000000, 0.0065419900000000, 0.0225279700000000 ] - [ 0.0000000000000000, 0.0064690300000000, 0.0222320200000000 ] - [ 0.0000000000000000, 0.0065635600000000, 0.0224971200000000 ] - [ 0.0000000000000000, -0.0167228600000000, -0.0310502300000000 ] - [ 0.0000000000000000, -0.0138711800000000, -0.0193688400000000 ] - [ 0.0000000000000000, -0.0138025500000000, -0.0188977300000000 ] - [ 0.0000000000000000, -0.0139727700000000, -0.0187252500000000 ] - [ 0.0000000000000000, 0.0136536500000000, -0.0182445800000000 ] - [ 0.0000000000000000, 0.0138020000000000, -0.0190339700000000 ] - [ 0.0000000000000000, 0.0138249800000000, -0.0191117200000000 ] - [ 0.0000000000000000, 0.0140773200000000, -0.0188994800000000 ] - [ 0.0006897600000000, 0.0131111500000000, -0.0216226600000000 ] - [ -0.0006897600000000, 0.0131111500000000, -0.0216226600000000 ] - [ 0.0000045900000000, 0.0152328100000000, -0.0207278800000000 ] - [ -0.0000045900000000, 0.0152328100000000, -0.0207278800000000 ] - [ -0.0001208300000000, -0.0143240500000000, -0.0209755800000000 ] - [ 0.0001208300000000, -0.0143240500000000, -0.0209755800000000 ] - [ 0.0000300300000000, -0.0148517000000000, -0.0204490300000000 ] - [ -0.0000300300000000, -0.0148517000000000, -0.0204490300000000 ] - [ -0.0001445900000000, 0.0011750900000000, -0.0603880600000000 ] - [ 0.0001445900000000, 0.0011750900000000, -0.0603880600000000 ] - [ 0.0001199300000000, 0.0010033000000000, -0.0605215000000000 ] - [ -0.0001199300000000, 0.0010033000000000, -0.0605215000000000 ] - [ 0.0019660400000000, -0.0012439300000000, -0.0601610700000000 ] - [ -0.0019660400000000, -0.0012439300000000, -0.0601610700000000 ] - [ -0.0000612900000000, -0.0019039700000000, -0.0608336700000000 ] - [ 0.0000612900000000, -0.0019039700000000, -0.0608336700000000 ] - [ 0.0000000000000000, 0.0024498200000000, -0.0017446300000000 ] - [ 0.0000000000000000, -0.0039428100000000, 0.0154637600000000 ] - [ 0.0000000000000000, -0.0039538400000000, 0.0156388000000000 ] - [ 0.0000000000000000, -0.0039395200000000, 0.0154481400000000 ] - [ 0.0000000000000000, 0.0043038000000000, 0.0157826800000000 ] - [ 0.0000000000000000, 0.0041906900000000, 0.0155644900000000 ] - [ 0.0000000000000000, 0.0016570200000000, 0.0140534800000000 ] - [ 0.0000000000000000, 0.0039045200000000, 0.0154222300000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001195000000000, 0.0242196700000000, -0.0104275400000000 ] - [ 0.0001195100000000, 0.0243412600000000, -0.0103816700000000 ] - [ 0.0002076300000000, 0.0240993100000000, -0.0104298300000000 ] - [ 0.0002099200000000, 0.0244645000000000, -0.0103770900000000 ] - [ 0.0000884000000000, -0.0244057600000000, -0.0106028300000000 ] - [ 0.0000875100000000, -0.0241563600000000, -0.0102083200000000 ] - [ -0.0002605200000000, -0.0242199400000000, -0.0104029200000000 ] - [ -0.0002627200000000, -0.0243480600000000, -0.0104031300000000 ] - [ -0.0001294700000000, -0.0369071200000000, 0.0342946200000000 ] - [ -0.0001301400000000, -0.0372470700000000, 0.0347501100000000 ] - [ -0.0000336000000000, -0.0371067800000000, 0.0346260800000000 ] - [ -0.0000358000000000, -0.0370533300000000, 0.0344284400000000 ] - [ -0.0003460300000000, 0.0370205900000000, 0.0341778400000000 ] - [ -0.0003349500000000, 0.0371303500000000, 0.0348745700000000 ] - [ 0.0001263500000000, 0.0372284700000000, 0.0344053300000000 ] - [ 0.0001255500000000, 0.0369306600000000, 0.0346499200000000 ] - [ -0.0102083700000000, -0.0178205500000000, 0.0067513500000000 ] - [ -0.0118500800000000, -0.0169059600000000, 0.0065313700000000 ] - [ -0.0118719100000000, -0.0167070900000000, 0.0065544700000000 ] - [ -0.0115064400000000, -0.0168087000000000, 0.0064342900000000 ] - [ 0.0097136500000000, 0.0209240900000000, 0.0054160500000000 ] - [ 0.0114828900000000, 0.0165126700000000, 0.0069304800000000 ] - [ 0.0117762900000000, 0.0168742200000000, 0.0064284500000000 ] - [ 0.0119206000000000, 0.0169000700000000, 0.0064696500000000 ] - [ 0.0133076200000000, -0.0159052600000000, 0.0060705000000000 ] - [ 0.0116670400000000, -0.0168199500000000, 0.0062926700000000 ] - [ 0.0116398000000000, -0.0170175400000000, 0.0062762500000000 ] - [ 0.0120065700000000, -0.0169187000000000, 0.0063887000000000 ] - [ -0.0137828400000000, 0.0128200100000000, 0.0074229100000000 ] - [ -0.0120351000000000, 0.0172093300000000, 0.0059045600000000 ] - [ -0.0117335500000000, 0.0168574100000000, 0.0063981900000000 ] - [ -0.0115911800000000, 0.0168268100000000, 0.0063541000000000 ] - [ 0.0035660000000000, -0.0206228700000000, 0.0015744700000000 ] - [ 0.0039550500000000, -0.0176669000000000, 0.0059042300000000 ] - [ 0.0044188200000000, -0.0178622600000000, 0.0058545500000000 ] - [ 0.0045272200000000, -0.0178519200000000, 0.0056713000000000 ] - [ -0.0037029600000000, 0.0181744700000000, 0.0044962400000000 ] - [ -0.0040852400000000, 0.0178211800000000, 0.0061229700000000 ] - [ -0.0044077900000000, 0.0177064800000000, 0.0059407200000000 ] - [ -0.0043009200000000, 0.0178681200000000, 0.0059853700000000 ] - [ -0.0051852000000000, -0.0150355300000000, 0.0103705100000000 ] - [ -0.0048020800000000, -0.0180117300000000, 0.0060047900000000 ] - [ -0.0043407500000000, -0.0178081300000000, 0.0060543600000000 ] - [ -0.0042334200000000, -0.0178198000000000, 0.0062397500000000 ] - [ 0.0050467400000000, 0.0175014600000000, 0.0074151000000000 ] - [ 0.0046646100000000, 0.0178509000000000, 0.0057892600000000 ] - [ 0.0043525600000000, 0.0179666200000000, 0.0059710600000000 ] - [ 0.0044587200000000, 0.0178015300000000, 0.0059247200000000 ] - [ 0.0090934700000000, 0.0262825200000000, 0.0132964500000000 ] - [ 0.0004997900000000, 0.0261271300000000, 0.0132416200000000 ] - [ -0.0000163300000000, 0.0261259000000000, 0.0132453000000000 ] - [ -0.0000309100000000, 0.0261278000000000, 0.0132444800000000 ] - [ 0.0012855700000000, -0.0261265500000000, 0.0132411100000000 ] - [ -0.0001908400000000, -0.0261253800000000, 0.0132470100000000 ] - [ -0.0000110100000000, -0.0261246200000000, 0.0132469400000000 ] - [ -0.0001193000000000, -0.0261262700000000, 0.0132441000000000 ] - [ -0.0265647800000000, -0.0069071500000000, 0.0226172600000000 ] - [ 0.0024089800000000, -0.0065786200000000, 0.0225166200000000 ] - [ -0.0001284100000000, -0.0065784400000000, 0.0225194900000000 ] - [ 0.0000427400000000, -0.0065810900000000, 0.0225168300000000 ] - [ -0.0000993100000000, 0.0065788500000000, 0.0225203100000000 ] - [ 0.0006066500000000, 0.0065813700000000, 0.0225164300000000 ] - [ 0.0000210500000000, 0.0065830200000000, 0.0225185300000000 ] - [ -0.0001211000000000, 0.0065816500000000, 0.0225179500000000 ] - [ 0.0106380100000000, -0.0137142200000000, -0.0191056800000000 ] - [ 0.0000306700000000, -0.0138361100000000, -0.0189203700000000 ] - [ -0.0000141400000000, -0.0138320000000000, -0.0189238800000000 ] - [ -0.0002380600000000, -0.0138339000000000, -0.0189235800000000 ] - [ 0.0007983400000000, 0.0138383200000000, -0.0189336500000000 ] - [ -0.0001604200000000, 0.0138326900000000, -0.0189264500000000 ] - [ -0.0001871000000000, 0.0138297900000000, -0.0189276200000000 ] - [ -0.0000750300000000, 0.0138336400000000, -0.0189271400000000 ] - [ -0.0001158500000000, 0.0158687700000000, -0.0200035000000000 ] - [ -0.0001139300000000, 0.0142799700000000, -0.0214155500000000 ] - [ 0.0001535400000000, 0.0153108200000000, -0.0207417800000000 ] - [ 0.0001547800000000, 0.0148359200000000, -0.0206801700000000 ] - [ 0.0008198800000000, -0.0158446200000000, -0.0199301600000000 ] - [ 0.0008318500000000, -0.0142939200000000, -0.0214860500000000 ] - [ 0.0000622200000000, -0.0148011800000000, -0.0206662100000000 ] - [ 0.0000604600000000, -0.0153458600000000, -0.0207523500000000 ] - [ -0.0001475000000000, 0.0005900700000000, -0.0605403200000000 ] - [ -0.0001457900000000, 0.0013442500000000, -0.0605377700000000 ] - [ 0.0000321800000000, 0.0010273400000000, -0.0606602100000000 ] - [ 0.0000312600000000, 0.0009100100000000, -0.0604173900000000 ] - [ 0.0013578400000000, -0.0005258900000000, -0.0605414200000000 ] - [ 0.0015284500000000, -0.0013756500000000, -0.0605413200000000 ] - [ -0.0000546800000000, -0.0012670200000000, -0.0605944600000000 ] - [ -0.0000556900000000, -0.0006704100000000, -0.0604806900000000 ] - [ 0.0002912900000000, -0.0039989000000000, 0.0155580900000000 ] - [ -0.0001282700000000, -0.0039928900000000, 0.0155521100000000 ] - [ 0.0002218400000000, -0.0039933600000000, 0.0155524800000000 ] - [ 0.0000504600000000, -0.0039935000000000, 0.0155532000000000 ] - [ 0.0001944800000000, 0.0039917800000000, 0.0155525800000000 ] - [ -0.0002178900000000, 0.0039934500000000, 0.0155525600000000 ] - [ -0.0003633200000000, 0.0039767000000000, 0.0155361400000000 ] - [ -0.0003336300000000, 0.0039929400000000, 0.0155531500000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001693700000000, 0.0244584100000000, -0.0105352900000000 ] - [ 0.0001693700000000, 0.0244584100000000, -0.0105352900000000 ] - [ 0.0002685500000000, 0.0242219200000000, -0.0105102500000000 ] - [ -0.0002685500000000, 0.0242219200000000, -0.0105102500000000 ] - [ 0.0001479900000000, -0.0243515500000000, -0.0105173300000000 ] - [ -0.0001479900000000, -0.0243515500000000, -0.0105173300000000 ] - [ 0.0001032300000000, -0.0242350300000000, -0.0104777300000000 ] - [ -0.0001032300000000, -0.0242350300000000, -0.0104777300000000 ] - [ 0.0000085600000000, -0.0372084400000000, 0.0350001400000000 ] - [ -0.0000085600000000, -0.0372084400000000, 0.0350001400000000 ] - [ -0.0000466300000000, -0.0369445900000000, 0.0346008500000000 ] - [ 0.0000466300000000, -0.0369445900000000, 0.0346008500000000 ] - [ 0.0003047000000000, 0.0367852100000000, 0.0347428200000000 ] - [ -0.0003047000000000, 0.0367852100000000, 0.0347428200000000 ] - [ -0.0001885400000000, 0.0370917700000000, 0.0347690200000000 ] - [ 0.0001885400000000, 0.0370917700000000, 0.0347690200000000 ] - [ -0.0131764700000000, -0.0164600600000000, 0.0054249800000000 ] - [ -0.0118107300000000, -0.0168805100000000, 0.0065575600000000 ] - [ -0.0118346800000000, -0.0167866400000000, 0.0067524500000000 ] - [ -0.0118638000000000, -0.0169037600000000, 0.0065094600000000 ] - [ 0.0140848400000000, 0.0145015800000000, 0.0077392200000000 ] - [ 0.0118839600000000, 0.0166490700000000, 0.0063884900000000 ] - [ 0.0119190100000000, 0.0166101400000000, 0.0059411500000000 ] - [ 0.0117090400000000, 0.0168769800000000, 0.0064712100000000 ] - [ 0.0131764700000000, -0.0164600600000000, 0.0054249800000000 ] - [ 0.0118107300000000, -0.0168805100000000, 0.0065575600000000 ] - [ 0.0118346800000000, -0.0167866400000000, 0.0067524500000000 ] - [ 0.0118638000000000, -0.0169037600000000, 0.0065094600000000 ] - [ -0.0140848400000000, 0.0145015800000000, 0.0077392200000000 ] - [ -0.0118839600000000, 0.0166490700000000, 0.0063884900000000 ] - [ -0.0119190100000000, 0.0166101400000000, 0.0059411500000000 ] - [ -0.0117090400000000, 0.0168769800000000, 0.0064712100000000 ] - [ 0.0027941500000000, -0.0122341100000000, 0.0108483900000000 ] - [ 0.0040602800000000, -0.0178926700000000, 0.0057630200000000 ] - [ 0.0044502100000000, -0.0180768500000000, 0.0058965200000000 ] - [ 0.0041659100000000, -0.0178153200000000, 0.0061028000000000 ] - [ -0.0054270500000000, 0.0182635700000000, 0.0062556900000000 ] - [ -0.0044620900000000, 0.0177445400000000, 0.0058308700000000 ] - [ -0.0042720500000000, 0.0176726200000000, 0.0059701300000000 ] - [ -0.0044464400000000, 0.0178068500000000, 0.0059941200000000 ] - [ -0.0027941500000000, -0.0122341100000000, 0.0108483900000000 ] - [ -0.0040602800000000, -0.0178926700000000, 0.0057630200000000 ] - [ -0.0044502100000000, -0.0180768500000000, 0.0058965200000000 ] - [ -0.0041659100000000, -0.0178153200000000, 0.0061028000000000 ] - [ 0.0054270500000000, 0.0182635700000000, 0.0062556900000000 ] - [ 0.0044620900000000, 0.0177445400000000, 0.0058308700000000 ] - [ 0.0042720500000000, 0.0176726200000000, 0.0059701300000000 ] - [ 0.0044464400000000, 0.0178068500000000, 0.0059941200000000 ] - [ 0.0000000000000000, 0.0744239400000000, 0.0403060200000000 ] - [ 0.0000000000000000, 0.0262436100000000, 0.0138931700000000 ] - [ 0.0000000000000000, 0.0263387000000000, 0.0129383100000000 ] - [ 0.0000000000000000, 0.0262166800000000, 0.0128290600000000 ] - [ 0.0000000000000000, -0.0245091500000000, 0.0138554700000000 ] - [ 0.0000000000000000, -0.0261118200000000, 0.0132048600000000 ] - [ 0.0000000000000000, -0.0260083600000000, 0.0131313300000000 ] - [ 0.0000000000000000, -0.0262418400000000, 0.0132266000000000 ] - [ 0.0000000000000000, -0.1119227100000000, 0.0194608700000000 ] - [ 0.0000000000000000, -0.0072290900000000, 0.0224194200000000 ] - [ 0.0000000000000000, -0.0073741900000000, 0.0228293000000000 ] - [ 0.0000000000000000, -0.0066323300000000, 0.0227006100000000 ] - [ 0.0000000000000000, 0.0047791700000000, 0.0223349800000000 ] - [ 0.0000000000000000, 0.0063954900000000, 0.0225678200000000 ] - [ 0.0000000000000000, 0.0062242500000000, 0.0222912500000000 ] - [ 0.0000000000000000, 0.0065462400000000, 0.0224320600000000 ] - [ 0.0000000000000000, 0.0342859500000000, -0.0585875500000000 ] - [ 0.0000000000000000, -0.0134939600000000, -0.0192245400000000 ] - [ 0.0000000000000000, -0.0141368700000000, -0.0190248900000000 ] - [ 0.0000000000000000, -0.0138059800000000, -0.0191578200000000 ] - [ 0.0000000000000000, 0.0150876800000000, -0.0199653200000000 ] - [ 0.0000000000000000, 0.0137904000000000, -0.0189757100000000 ] - [ 0.0000000000000000, 0.0137897500000000, -0.0189663300000000 ] - [ 0.0000000000000000, 0.0140386800000000, -0.0189029200000000 ] - [ -0.0002094300000000, 0.0154696400000000, -0.0203661400000000 ] - [ 0.0002094300000000, 0.0154696400000000, -0.0203661400000000 ] - [ -0.0001410400000000, 0.0150420600000000, -0.0207494000000000 ] - [ 0.0001410400000000, 0.0150420600000000, -0.0207494000000000 ] - [ -0.0000184700000000, -0.0149582800000000, -0.0207624200000000 ] - [ 0.0000184700000000, -0.0149582800000000, -0.0207624200000000 ] - [ -0.0001333000000000, -0.0149987800000000, -0.0207852000000000 ] - [ 0.0001333000000000, -0.0149987800000000, -0.0207852000000000 ] - [ -0.0000923300000000, 0.0009800300000000, -0.0605770800000000 ] - [ 0.0000923300000000, 0.0009800300000000, -0.0605770800000000 ] - [ 0.0000286000000000, 0.0007762700000000, -0.0604340300000000 ] - [ -0.0000286000000000, 0.0007762700000000, -0.0604340300000000 ] - [ 0.0004504800000000, -0.0003795400000000, -0.0605688500000000 ] - [ -0.0004504800000000, -0.0003795400000000, -0.0605688500000000 ] - [ -0.0001383100000000, -0.0009263000000000, -0.0606024300000000 ] - [ 0.0001383100000000, -0.0009263000000000, -0.0606024300000000 ] - [ 0.0000000000000000, -0.0056871900000000, 0.0176810700000000 ] - [ 0.0000000000000000, -0.0040000400000000, 0.0155865200000000 ] - [ 0.0000000000000000, -0.0040533100000000, 0.0155021100000000 ] - [ 0.0000000000000000, -0.0039188700000000, 0.0154930800000000 ] - [ 0.0000000000000000, 0.0026108600000000, 0.0143655800000000 ] - [ 0.0000000000000000, 0.0040300500000000, 0.0155378000000000 ] - [ 0.0000000000000000, 0.0087070200000000, 0.0195761400000000 ] - [ 0.0000000000000000, 0.0038207800000000, 0.0152961700000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001719600000000, 0.0241072200000000, -0.0102666300000000 ] - [ -0.0001719600000000, 0.0241072200000000, -0.0102666300000000 ] - [ -0.0002594600000000, 0.0243387900000000, -0.0103003000000000 ] - [ 0.0002594600000000, 0.0243387900000000, -0.0103003000000000 ] - [ -0.0001545200000000, -0.0242091300000000, -0.0102857300000000 ] - [ 0.0001545200000000, -0.0242091300000000, -0.0102857300000000 ] - [ -0.0001019400000000, -0.0243298800000000, -0.0103295700000000 ] - [ 0.0001019400000000, -0.0243298800000000, -0.0103295700000000 ] - [ -0.0000103000000000, -0.0369536800000000, 0.0340520200000000 ] - [ 0.0000103000000000, -0.0369536800000000, 0.0340520200000000 ] - [ 0.0000430600000000, -0.0372145600000000, 0.0344616700000000 ] - [ -0.0000430600000000, -0.0372145600000000, 0.0344616700000000 ] - [ -0.0003000000000000, 0.0373773100000000, 0.0343095500000000 ] - [ 0.0003000000000000, 0.0373773100000000, 0.0343095500000000 ] - [ 0.0001850000000000, 0.0370707900000000, 0.0342879300000000 ] - [ -0.0001850000000000, 0.0370707900000000, 0.0342879300000000 ] - [ -0.0102944300000000, -0.0172847400000000, 0.0073835100000000 ] - [ -0.0116990100000000, -0.0168441700000000, 0.0062617300000000 ] - [ -0.0116753800000000, -0.0169450600000000, 0.0060796100000000 ] - [ -0.0116504400000000, -0.0168273700000000, 0.0063151700000000 ] - [ 0.0094254000000000, 0.0192325000000000, 0.0050684400000000 ] - [ 0.0116302700000000, 0.0170779600000000, 0.0064376300000000 ] - [ 0.0116018000000000, 0.0171120200000000, 0.0068692800000000 ] - [ 0.0118016200000000, 0.0168491200000000, 0.0063511100000000 ] - [ 0.0102944300000000, -0.0172847400000000, 0.0073835100000000 ] - [ 0.0116990100000000, -0.0168441700000000, 0.0062617300000000 ] - [ 0.0116753800000000, -0.0169450600000000, 0.0060796100000000 ] - [ 0.0116504400000000, -0.0168273700000000, 0.0063151700000000 ] - [ -0.0094254000000000, 0.0192325000000000, 0.0050684400000000 ] - [ -0.0116302700000000, 0.0170779600000000, 0.0064376300000000 ] - [ -0.0116018000000000, 0.0171120200000000, 0.0068692800000000 ] - [ -0.0118016200000000, 0.0168491200000000, 0.0063511100000000 ] - [ 0.0059380300000000, -0.0235250400000000, 0.0009662600000000 ] - [ 0.0047005300000000, -0.0177688300000000, 0.0061443400000000 ] - [ 0.0043105700000000, -0.0175946300000000, 0.0060056500000000 ] - [ 0.0045937400000000, -0.0178570100000000, 0.0058067800000000 ] - [ -0.0033260600000000, 0.0174001700000000, 0.0056500500000000 ] - [ -0.0042985500000000, 0.0179266100000000, 0.0060785900000000 ] - [ -0.0044826100000000, 0.0179837800000000, 0.0059371800000000 ] - [ -0.0043152300000000, 0.0178593800000000, 0.0059155400000000 ] - [ -0.0059380300000000, -0.0235250400000000, 0.0009662600000000 ] - [ -0.0047005300000000, -0.0177688300000000, 0.0061443400000000 ] - [ -0.0043105700000000, -0.0175946300000000, 0.0060056500000000 ] - [ -0.0045937400000000, -0.0178570100000000, 0.0058067800000000 ] - [ 0.0033260600000000, 0.0174001700000000, 0.0056500500000000 ] - [ 0.0042985500000000, 0.0179266100000000, 0.0060785900000000 ] - [ 0.0044826100000000, 0.0179837800000000, 0.0059371800000000 ] - [ 0.0043152300000000, 0.0178593800000000, 0.0059155400000000 ] - [ 0.0000000000000000, -0.0236406600000000, -0.0155092100000000 ] - [ 0.0000000000000000, 0.0260044900000000, 0.0125966600000000 ] - [ 0.0000000000000000, 0.0259123000000000, 0.0135476200000000 ] - [ 0.0000000000000000, 0.0260396400000000, 0.0136566800000000 ] - [ 0.0000000000000000, -0.0277438700000000, 0.0126136100000000 ] - [ 0.0000000000000000, -0.0261419200000000, 0.0132837200000000 ] - [ 0.0000000000000000, -0.0262553100000000, 0.0133482000000000 ] - [ 0.0000000000000000, -0.0260151500000000, 0.0132625600000000 ] - [ 0.0000000000000000, 0.1008918300000000, 0.0263764800000000 ] - [ 0.0000000000000000, -0.0059394400000000, 0.0226198600000000 ] - [ 0.0000000000000000, -0.0057939900000000, 0.0222190100000000 ] - [ 0.0000000000000000, -0.0065293700000000, 0.0223354600000000 ] - [ 0.0000000000000000, 0.0083887400000000, 0.0227081000000000 ] - [ 0.0000000000000000, 0.0067663900000000, 0.0224632900000000 ] - [ 0.0000000000000000, 0.0069236200000000, 0.0227442400000000 ] - [ 0.0000000000000000, 0.0066160200000000, 0.0226016400000000 ] - [ 0.0000000000000000, -0.0624212800000000, 0.0218664900000000 ] - [ 0.0000000000000000, -0.0141721400000000, -0.0186284400000000 ] - [ 0.0000000000000000, -0.0135394300000000, -0.0188301100000000 ] - [ 0.0000000000000000, -0.0138626500000000, -0.0186937200000000 ] - [ 0.0000000000000000, 0.0125778400000000, -0.0178627900000000 ] - [ 0.0000000000000000, 0.0138759700000000, -0.0188734600000000 ] - [ 0.0000000000000000, 0.0138782900000000, -0.0188875800000000 ] - [ 0.0000000000000000, 0.0136329300000000, -0.0189490600000000 ] - [ 0.0002178200000000, 0.0146555200000000, -0.0210560000000000 ] - [ -0.0002178200000000, 0.0146555200000000, -0.0210560000000000 ] - [ 0.0001385100000000, 0.0151042800000000, -0.0206696900000000 ] - [ -0.0001385100000000, 0.0151042800000000, -0.0206696900000000 ] - [ 0.0000191300000000, -0.0151867800000000, -0.0206577000000000 ] - [ -0.0000191300000000, -0.0151867800000000, -0.0206577000000000 ] - [ 0.0001295600000000, -0.0151427900000000, -0.0206384200000000 ] - [ -0.0001295600000000, -0.0151427900000000, -0.0206384200000000 ] - [ 0.0000920000000000, 0.0009662200000000, -0.0604924900000000 ] - [ -0.0000920000000000, 0.0009662200000000, -0.0604924900000000 ] - [ -0.0000305600000000, 0.0011581800000000, -0.0606409700000000 ] - [ 0.0000305600000000, 0.0011581800000000, -0.0606409700000000 ] - [ -0.0004385700000000, -0.0015443500000000, -0.0605152900000000 ] - [ 0.0004385700000000, -0.0015443500000000, -0.0605152900000000 ] - [ 0.0001378700000000, -0.0010051600000000, -0.0604772500000000 ] - [ -0.0001378700000000, -0.0010051600000000, -0.0604772500000000 ] - [ 0.0000000000000000, -0.0023027200000000, 0.0134243600000000 ] - [ 0.0000000000000000, -0.0039873200000000, 0.0155198300000000 ] - [ 0.0000000000000000, -0.0039267400000000, 0.0156051700000000 ] - [ 0.0000000000000000, -0.0040661000000000, 0.0156149500000000 ] - [ 0.0000000000000000, 0.0053857200000000, 0.0167449400000000 ] - [ 0.0000000000000000, 0.0039586000000000, 0.0155673900000000 ] - [ 0.0000000000000000, -0.0006518900000000, 0.0116026400000000 ] - [ 0.0000000000000000, 0.0041642300000000, 0.0158074000000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002632100000000, 0.0242313800000000, -0.0102149500000000 ] - [ 0.0002632100000000, 0.0242313800000000, -0.0102149500000000 ] - [ -0.0000081400000000, 0.0240972800000000, -0.0105209400000000 ] - [ 0.0000081400000000, 0.0240972800000000, -0.0105209400000000 ] - [ 0.0001043100000000, -0.0242331000000000, -0.0101595300000000 ] - [ -0.0001043100000000, -0.0242331000000000, -0.0101595300000000 ] - [ 0.0001118500000000, -0.0245352000000000, -0.0102164900000000 ] - [ -0.0001118500000000, -0.0245352000000000, -0.0102164900000000 ] - [ 0.0000135300000000, -0.0373792900000000, 0.0347738800000000 ] - [ -0.0000135300000000, -0.0373792900000000, 0.0347738800000000 ] - [ 0.0000419600000000, -0.0371177700000000, 0.0345823500000000 ] - [ -0.0000419600000000, -0.0371177700000000, 0.0345823500000000 ] - [ 0.0004999600000000, 0.0369371900000000, 0.0343016100000000 ] - [ -0.0004999600000000, 0.0369371900000000, 0.0343016100000000 ] - [ -0.0001991800000000, 0.0372401000000000, 0.0344761400000000 ] - [ 0.0001991800000000, 0.0372401000000000, 0.0344761400000000 ] - [ -0.0117491100000000, -0.0167819800000000, 0.0060640400000000 ] - [ -0.0117942800000000, -0.0167756500000000, 0.0065334900000000 ] - [ -0.0115915200000000, -0.0165759600000000, 0.0063171200000000 ] - [ -0.0117370800000000, -0.0168103400000000, 0.0063931200000000 ] - [ 0.0088893700000000, 0.0147150900000000, 0.0127465800000000 ] - [ 0.0108033300000000, 0.0171120700000000, 0.0065372300000000 ] - [ 0.0115265400000000, 0.0168301400000000, 0.0066095800000000 ] - [ 0.0117218900000000, 0.0169226900000000, 0.0064446100000000 ] - [ 0.0117491100000000, -0.0167819800000000, 0.0060640400000000 ] - [ 0.0117942800000000, -0.0167756500000000, 0.0065334900000000 ] - [ 0.0115915200000000, -0.0165759600000000, 0.0063171200000000 ] - [ 0.0117370800000000, -0.0168103400000000, 0.0063931200000000 ] - [ -0.0088893700000000, 0.0147150900000000, 0.0127465800000000 ] - [ -0.0108033300000000, 0.0171120700000000, 0.0065372300000000 ] - [ -0.0115265400000000, 0.0168301400000000, 0.0066095800000000 ] - [ -0.0117218900000000, 0.0169226900000000, 0.0064446100000000 ] - [ 0.0016019700000000, -0.0157726700000000, 0.0068359300000000 ] - [ 0.0037184300000000, -0.0178472500000000, 0.0061193100000000 ] - [ 0.0041343300000000, -0.0179249000000000, 0.0060183100000000 ] - [ 0.0044167300000000, -0.0179490600000000, 0.0059682200000000 ] - [ -0.0054402900000000, 0.0185814100000000, 0.0063332300000000 ] - [ -0.0043588700000000, 0.0176347700000000, 0.0058913700000000 ] - [ -0.0044974600000000, 0.0178175300000000, 0.0058999900000000 ] - [ -0.0042853500000000, 0.0178788200000000, 0.0060067900000000 ] - [ -0.0016019700000000, -0.0157726700000000, 0.0068359300000000 ] - [ -0.0037184300000000, -0.0178472500000000, 0.0061193100000000 ] - [ -0.0041343300000000, -0.0179249000000000, 0.0060183100000000 ] - [ -0.0044167300000000, -0.0179490600000000, 0.0059682200000000 ] - [ 0.0054402900000000, 0.0185814100000000, 0.0063332300000000 ] - [ 0.0043588700000000, 0.0176347700000000, 0.0058913700000000 ] - [ 0.0044974600000000, 0.0178175300000000, 0.0058999900000000 ] - [ 0.0042853500000000, 0.0178788200000000, 0.0060067900000000 ] - [ 0.0000000000000000, 0.0608900900000000, 0.0549212700000000 ] - [ 0.0000000000000000, 0.0257843900000000, 0.0132921700000000 ] - [ 0.0000000000000000, 0.0261340800000000, 0.0131160700000000 ] - [ 0.0000000000000000, 0.0261550200000000, 0.0132380800000000 ] - [ 0.0000000000000000, -0.0255763600000000, 0.0134255700000000 ] - [ 0.0000000000000000, -0.0259467600000000, 0.0132333600000000 ] - [ 0.0000000000000000, -0.0264798700000000, 0.0135334500000000 ] - [ 0.0000000000000000, -0.0261153800000000, 0.0132647200000000 ] - [ 0.0000000000000000, -0.0082610600000000, -0.0919205700000000 ] - [ 0.0000000000000000, -0.0066731000000000, 0.0228879000000000 ] - [ 0.0000000000000000, -0.0062735900000000, 0.0225136200000000 ] - [ 0.0000000000000000, -0.0063996000000000, 0.0224742600000000 ] - [ 0.0000000000000000, 0.0067640200000000, 0.0220977100000000 ] - [ 0.0000000000000000, 0.0065294400000000, 0.0227009500000000 ] - [ 0.0000000000000000, 0.0068073800000000, 0.0230490500000000 ] - [ 0.0000000000000000, 0.0066674400000000, 0.0225090800000000 ] - [ 0.0000000000000000, -0.0504107800000000, 0.0347062400000000 ] - [ 0.0000000000000000, -0.0141133400000000, -0.0195808100000000 ] - [ 0.0000000000000000, -0.0135045600000000, -0.0189959700000000 ] - [ 0.0000000000000000, -0.0138891700000000, -0.0188224600000000 ] - [ 0.0000000000000000, 0.0144436800000000, -0.0184687800000000 ] - [ 0.0000000000000000, 0.0137422500000000, -0.0191672300000000 ] - [ 0.0000000000000000, 0.0140105800000000, -0.0191775700000000 ] - [ 0.0000000000000000, 0.0138828700000000, -0.0189658400000000 ] - [ 0.0000699100000000, 0.0150775900000000, -0.0205633100000000 ] - [ -0.0000699100000000, 0.0150775900000000, -0.0205633100000000 ] - [ 0.0000402000000000, 0.0151445700000000, -0.0206323200000000 ] - [ -0.0000402000000000, 0.0151445700000000, -0.0206323200000000 ] - [ -0.0002257500000000, -0.0150346800000000, -0.0209454000000000 ] - [ 0.0002257500000000, -0.0150346800000000, -0.0209454000000000 ] - [ -0.0000060200000000, -0.0150986200000000, -0.0207138500000000 ] - [ 0.0000060200000000, -0.0150986200000000, -0.0207138500000000 ] - [ -0.0000297900000000, 0.0010140800000000, -0.0607451500000000 ] - [ 0.0000297900000000, 0.0010140800000000, -0.0607451500000000 ] - [ -0.0000412900000000, 0.0007849000000000, -0.0606525900000000 ] - [ 0.0000412900000000, 0.0007849000000000, -0.0606525900000000 ] - [ -0.0000696900000000, -0.0010288900000000, -0.0593618800000000 ] - [ 0.0000696900000000, -0.0010288900000000, -0.0593618800000000 ] - [ 0.0000550100000000, -0.0010186600000000, -0.0605634900000000 ] - [ -0.0000550100000000, -0.0010186600000000, -0.0605634900000000 ] - [ 0.0000000000000000, -0.0038785300000000, 0.0148334200000000 ] - [ 0.0000000000000000, -0.0040057200000000, 0.0153776300000000 ] - [ 0.0000000000000000, -0.0042202800000000, 0.0153210900000000 ] - [ 0.0000000000000000, -0.0039945000000000, 0.0155972500000000 ] - [ 0.0000000000000000, 0.0029160300000000, 0.0158179800000000 ] - [ 0.0000000000000000, 0.0041088800000000, 0.0155959800000000 ] - [ 0.0000000000000000, 0.0066966500000000, 0.0168884100000000 ] - [ 0.0000000000000000, 0.0039386300000000, 0.0155779800000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002596600000000, 0.0243352500000000, -0.0106041900000000 ] - [ -0.0002596600000000, 0.0243352500000000, -0.0106041900000000 ] - [ 0.0000089400000000, 0.0244693900000000, -0.0102863000000000 ] - [ -0.0000089400000000, 0.0244693900000000, -0.0102863000000000 ] - [ -0.0001049800000000, -0.0243264600000000, -0.0106472500000000 ] - [ 0.0001049800000000, -0.0243264600000000, -0.0106472500000000 ] - [ -0.0001133100000000, -0.0240310700000000, -0.0105881600000000 ] - [ 0.0001133100000000, -0.0240310700000000, -0.0105881600000000 ] - [ 0.0000050400000000, -0.0367755500000000, 0.0343024100000000 ] - [ -0.0000050400000000, -0.0367755500000000, 0.0343024100000000 ] - [ -0.0000408300000000, -0.0370413700000000, 0.0344728600000000 ] - [ 0.0000408300000000, -0.0370413700000000, 0.0344728600000000 ] - [ -0.0005046400000000, 0.0372133600000000, 0.0347547200000000 ] - [ 0.0005046400000000, 0.0372133600000000, 0.0347547200000000 ] - [ 0.0001974900000000, 0.0369198400000000, 0.0345778900000000 ] - [ -0.0001974900000000, 0.0369198400000000, 0.0345778900000000 ] - [ -0.0117476800000000, -0.0169576100000000, 0.0067556400000000 ] - [ -0.0117212000000000, -0.0169509200000000, 0.0062894400000000 ] - [ -0.0119206900000000, -0.0171538900000000, 0.0065004000000000 ] - [ -0.0117728400000000, -0.0169165200000000, 0.0064313100000000 ] - [ 0.0146605600000000, 0.0189073600000000, 0.0002023700000000 ] - [ 0.0127059800000000, 0.0166147700000000, 0.0062776400000000 ] - [ 0.0119865100000000, 0.0168984100000000, 0.0062128900000000 ] - [ 0.0117906900000000, 0.0168053600000000, 0.0063794100000000 ] - [ 0.0117476800000000, -0.0169576100000000, 0.0067556400000000 ] - [ 0.0117212000000000, -0.0169509200000000, 0.0062894400000000 ] - [ 0.0119206900000000, -0.0171538900000000, 0.0065004000000000 ] - [ 0.0117728400000000, -0.0169165200000000, 0.0064313100000000 ] - [ -0.0146605600000000, 0.0189073600000000, 0.0002023700000000 ] - [ -0.0127059800000000, 0.0166147700000000, 0.0062776400000000 ] - [ -0.0119865100000000, 0.0168984100000000, 0.0062128900000000 ] - [ -0.0117906900000000, 0.0168053600000000, 0.0063794100000000 ] - [ 0.0071369800000000, -0.0198895200000000, 0.0050089900000000 ] - [ 0.0050433400000000, -0.0178198200000000, 0.0057938800000000 ] - [ 0.0046197300000000, -0.0177449500000000, 0.0058896200000000 ] - [ 0.0043456900000000, -0.0177223100000000, 0.0059383000000000 ] - [ -0.0033754800000000, 0.0170772100000000, 0.0056196900000000 ] - [ -0.0044013100000000, 0.0180309400000000, 0.0060184300000000 ] - [ -0.0042638100000000, 0.0178517100000000, 0.0060115500000000 ] - [ -0.0044734300000000, 0.0177904400000000, 0.0059023800000000 ] - [ -0.0071369800000000, -0.0198895200000000, 0.0050089900000000 ] - [ -0.0050433400000000, -0.0178198200000000, 0.0057938800000000 ] - [ -0.0046197300000000, -0.0177449500000000, 0.0058896200000000 ] - [ -0.0043456900000000, -0.0177223100000000, 0.0059383000000000 ] - [ 0.0033754800000000, 0.0170772100000000, 0.0056196900000000 ] - [ 0.0044013100000000, 0.0180309400000000, 0.0060184300000000 ] - [ 0.0042638100000000, 0.0178517100000000, 0.0060115500000000 ] - [ 0.0044734300000000, 0.0177904400000000, 0.0059023800000000 ] - [ 0.0000000000000000, -0.0102710600000000, -0.0296392300000000 ] - [ 0.0000000000000000, 0.0264618500000000, 0.0131849100000000 ] - [ 0.0000000000000000, 0.0261176200000000, 0.0133735200000000 ] - [ 0.0000000000000000, 0.0260964100000000, 0.0132572500000000 ] - [ 0.0000000000000000, -0.0266642800000000, 0.0130560300000000 ] - [ 0.0000000000000000, -0.0263058600000000, 0.0132543600000000 ] - [ 0.0000000000000000, -0.0257755600000000, 0.0129548200000000 ] - [ 0.0000000000000000, -0.0261371600000000, 0.0132239200000000 ] - [ 0.0000000000000000, -0.0013669900000000, 0.1354276200000000 ] - [ 0.0000000000000000, -0.0064726200000000, 0.0221429700000000 ] - [ 0.0000000000000000, -0.0068835000000000, 0.0225274300000000 ] - [ 0.0000000000000000, -0.0067646700000000, 0.0225583700000000 ] - [ 0.0000000000000000, 0.0063912300000000, 0.0229292300000000 ] - [ 0.0000000000000000, 0.0066340000000000, 0.0223340200000000 ] - [ 0.0000000000000000, 0.0063544600000000, 0.0219957200000000 ] - [ 0.0000000000000000, 0.0064978900000000, 0.0225275300000000 ] - [ 0.0000000000000000, 0.0210192100000000, -0.0700665600000000 ] - [ 0.0000000000000000, -0.0135624000000000, -0.0182541600000000 ] - [ 0.0000000000000000, -0.0141566200000000, -0.0188557000000000 ] - [ 0.0000000000000000, -0.0137785300000000, -0.0190263200000000 ] - [ 0.0000000000000000, 0.0132317900000000, -0.0193579000000000 ] - [ 0.0000000000000000, 0.0139247500000000, -0.0186843900000000 ] - [ 0.0000000000000000, 0.0136545500000000, -0.0186767000000000 ] - [ 0.0000000000000000, 0.0137799300000000, -0.0188901700000000 ] - [ -0.0000610900000000, 0.0150665300000000, -0.0208482600000000 ] - [ 0.0000610900000000, 0.0150665300000000, -0.0208482600000000 ] - [ -0.0000399500000000, 0.0150061300000000, -0.0207870400000000 ] - [ 0.0000399500000000, 0.0150061300000000, -0.0207870400000000 ] - [ 0.0002311400000000, -0.0151156900000000, -0.0204682400000000 ] - [ -0.0002311400000000, -0.0151156900000000, -0.0204682400000000 ] - [ 0.0000054600000000, -0.0150481400000000, -0.0207061000000000 ] - [ -0.0000054600000000, -0.0150481400000000, -0.0207061000000000 ] - [ 0.0000323400000000, 0.0009261300000000, -0.0603324200000000 ] - [ -0.0000323400000000, 0.0009261300000000, -0.0603324200000000 ] - [ 0.0000414000000000, 0.0011495800000000, -0.0604250300000000 ] - [ -0.0000414000000000, 0.0011495800000000, -0.0604250300000000 ] - [ 0.0000387000000000, -0.0009085300000000, -0.0617121200000000 ] - [ -0.0000387000000000, -0.0009085300000000, -0.0617121200000000 ] - [ -0.0000558200000000, -0.0009179300000000, -0.0605115400000000 ] - [ 0.0000558200000000, -0.0009179300000000, -0.0605115400000000 ] - [ 0.0000000000000000, -0.0041108000000000, 0.0162539600000000 ] - [ 0.0000000000000000, -0.0039825300000000, 0.0157280100000000 ] - [ 0.0000000000000000, -0.0037614000000000, 0.0157804900000000 ] - [ 0.0000000000000000, -0.0039903500000000, 0.0155075000000000 ] - [ 0.0000000000000000, 0.0050671100000000, 0.0152942500000000 ] - [ 0.0000000000000000, 0.0038787000000000, 0.0155110100000000 ] - [ 0.0000000000000000, 0.0013410000000000, 0.0142501400000000 ] - [ 0.0000000000000000, 0.0040495800000000, 0.0155317700000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0015294400000000, 0.0241870500000000, -0.0105848100000000 ] - [ -0.0015203500000000, 0.0243616100000000, -0.0102198600000000 ] - [ 0.0001221900000000, 0.0241201300000000, -0.0103974800000000 ] - [ 0.0001201500000000, 0.0244442000000000, -0.0104088200000000 ] - [ 0.0001659100000000, -0.0241665000000000, -0.0103256900000000 ] - [ 0.0001678800000000, -0.0243993400000000, -0.0104836600000000 ] - [ 0.0000192500000000, -0.0244675400000000, -0.0102705200000000 ] - [ 0.0000203600000000, -0.0240982400000000, -0.0105344900000000 ] - [ 0.0008038900000000, -0.0374930800000000, 0.0347997200000000 ] - [ 0.0008002900000000, -0.0366549200000000, 0.0342641300000000 ] - [ 0.0000065300000000, -0.0370644800000000, 0.0346111400000000 ] - [ 0.0000055500000000, -0.0370945300000000, 0.0344433100000000 ] - [ 0.0001525400000000, 0.0368677500000000, 0.0342569800000000 ] - [ 0.0001505900000000, 0.0372929800000000, 0.0347987000000000 ] - [ -0.0000660900000000, 0.0371164700000000, 0.0345509400000000 ] - [ -0.0000675300000000, 0.0370443400000000, 0.0345052800000000 ] - [ -0.0119822800000000, -0.0167710900000000, 0.0061800300000000 ] - [ -0.0116868800000000, -0.0167715000000000, 0.0064262800000000 ] - [ -0.0115179700000000, -0.0169893600000000, 0.0063456800000000 ] - [ -0.0117666900000000, -0.0168480900000000, 0.0065063600000000 ] - [ 0.0554153900000000, -0.0109242200000000, -0.0163251000000000 ] - [ 0.0149273600000000, 0.0164855500000000, 0.0056341800000000 ] - [ 0.0117453700000000, 0.0169900600000000, 0.0062918500000000 ] - [ 0.0115896200000000, 0.0168487000000000, 0.0064012200000000 ] - [ 0.0115304100000000, -0.0169530800000000, 0.0066454100000000 ] - [ 0.0118256100000000, -0.0169559200000000, 0.0063970900000000 ] - [ 0.0119925800000000, -0.0167385200000000, 0.0064803100000000 ] - [ 0.0117444900000000, -0.0168793600000000, 0.0063176700000000 ] - [ 0.0330696700000000, 0.0456004000000000, 0.0304081400000000 ] - [ -0.0086343000000000, 0.0172522500000000, 0.0071800500000000 ] - [ -0.0117638400000000, 0.0167365800000000, 0.0065331800000000 ] - [ -0.0119232900000000, 0.0168790800000000, 0.0064232300000000 ] - [ 0.0039729400000000, -0.0167600400000000, 0.0054460100000000 ] - [ 0.0042287200000000, -0.0179648100000000, 0.0062031000000000 ] - [ 0.0045253000000000, -0.0178664600000000, 0.0059316600000000 ] - [ 0.0043322400000000, -0.0178360900000000, 0.0058703800000000 ] - [ -0.0063753400000000, 0.0191699700000000, 0.0039853300000000 ] - [ -0.0041983500000000, 0.0178332200000000, 0.0055357600000000 ] - [ -0.0043583400000000, 0.0178395400000000, 0.0060049900000000 ] - [ -0.0043691600000000, 0.0179086600000000, 0.0059455100000000 ] - [ -0.0047926400000000, -0.0189259700000000, 0.0064677800000000 ] - [ -0.0045339000000000, -0.0177047400000000, 0.0057052500000000 ] - [ -0.0042364700000000, -0.0178040500000000, 0.0059786000000000 ] - [ -0.0044290300000000, -0.0178358400000000, 0.0060401700000000 ] - [ 0.0023895500000000, 0.0164895600000000, 0.0079160900000000 ] - [ 0.0045618900000000, 0.0178389300000000, 0.0063618800000000 ] - [ 0.0044021200000000, 0.0178329500000000, 0.0059055100000000 ] - [ 0.0043900800000000, 0.0177609800000000, 0.0059648700000000 ] - [ 0.0012527400000000, 0.0261535900000000, 0.0132652700000000 ] - [ 0.0003183400000000, 0.0261271500000000, 0.0132423400000000 ] - [ 0.0000529200000000, 0.0261276700000000, 0.0132462200000000 ] - [ 0.0001770500000000, 0.0261280400000000, 0.0132451100000000 ] - [ -0.0031057900000000, -0.0261189700000000, 0.0132415700000000 ] - [ 0.0000433500000000, -0.0261250400000000, 0.0132442600000000 ] - [ 0.0000879400000000, -0.0261269800000000, 0.0132439000000000 ] - [ -0.0000274700000000, -0.0261265000000000, 0.0132437900000000 ] - [ 0.0106371600000000, -0.0066521300000000, 0.0226344000000000 ] - [ 0.0000306300000000, -0.0065800900000000, 0.0225191600000000 ] - [ -0.0000140500000000, -0.0065843800000000, 0.0225131800000000 ] - [ -0.0002380600000000, -0.0065816900000000, 0.0225174800000000 ] - [ 0.0007984600000000, 0.0065833800000000, 0.0225089400000000 ] - [ -0.0001603500000000, 0.0065807800000000, 0.0225178400000000 ] - [ -0.0001870700000000, 0.0065811000000000, 0.0225162900000000 ] - [ -0.0000749700000000, 0.0065819300000000, 0.0225174100000000 ] - [ -0.1157777300000000, -0.0147889200000000, -0.0203266700000000 ] - [ 0.0002778400000000, -0.0138379000000000, -0.0189160200000000 ] - [ 0.0000941800000000, -0.0138341200000000, -0.0189240900000000 ] - [ 0.0001607500000000, -0.0138340300000000, -0.0189248300000000 ] - [ 0.0004489600000000, 0.0138349800000000, -0.0189240600000000 ] - [ 0.0001129600000000, 0.0138341600000000, -0.0189258800000000 ] - [ 0.0000986700000000, 0.0138323300000000, -0.0189268300000000 ] - [ 0.0000230900000000, 0.0138331500000000, -0.0189275000000000 ] - [ -0.0000561500000000, 0.0148945400000000, -0.0208563600000000 ] - [ -0.0000568200000000, 0.0152503300000000, -0.0205651400000000 ] - [ -0.0000910800000000, 0.0152155700000000, -0.0206694100000000 ] - [ -0.0000913600000000, 0.0149374400000000, -0.0207519700000000 ] - [ 0.0084105200000000, -0.0179318800000000, -0.0225257100000000 ] - [ 0.0085215000000000, -0.0121922100000000, -0.0188607400000000 ] - [ 0.0000185300000000, -0.0150016000000000, -0.0207872100000000 ] - [ 0.0000185400000000, -0.0151429500000000, -0.0206320100000000 ] - [ -0.0001304500000000, 0.0012535000000000, -0.0606294400000000 ] - [ -0.0001314500000000, 0.0006834200000000, -0.0604469800000000 ] - [ 0.0002672300000000, 0.0004110200000000, -0.0609843500000000 ] - [ 0.0002647400000000, 0.0015216900000000, -0.0600958100000000 ] - [ -0.0009001100000000, -0.0012827900000000, -0.0600710000000000 ] - [ -0.0009019400000000, -0.0006508200000000, -0.0610084500000000 ] - [ 0.0000261600000000, -0.0006846600000000, -0.0603885200000000 ] - [ 0.0000270400000000, -0.0012525000000000, -0.0606880900000000 ] - [ -0.0005047000000000, -0.0039929400000000, 0.0155543500000000 ] - [ 0.0001978900000000, -0.0039931500000000, 0.0155531500000000 ] - [ -0.0000643400000000, -0.0039926300000000, 0.0155532400000000 ] - [ 0.0000864700000000, -0.0039932200000000, 0.0155529800000000 ] - [ -0.0000036400000000, 0.0040227200000000, 0.0155536100000000 ] - [ 0.0007754800000000, 0.0039965200000000, 0.0155541400000000 ] - [ -0.0001919300000000, 0.0039910100000000, 0.0155514700000000 ] - [ 0.0000537200000000, 0.0039929600000000, 0.0155536300000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004914800000000, 0.0234081800000000, -0.0100759000000000 ] - [ 0.0004914800000000, 0.0234081800000000, -0.0100759000000000 ] - [ 0.0002966100000000, 0.0245241100000000, -0.0105718300000000 ] - [ -0.0002966100000000, 0.0245241100000000, -0.0105718300000000 ] - [ -0.0002172200000000, -0.0243381700000000, -0.0105127700000000 ] - [ 0.0002172200000000, -0.0243381700000000, -0.0105127700000000 ] - [ -0.0000936800000000, -0.0242465400000000, -0.0103163800000000 ] - [ 0.0000936800000000, -0.0242465400000000, -0.0103163800000000 ] - [ -0.0008255400000000, -0.0370643100000000, 0.0325675800000000 ] - [ 0.0008255400000000, -0.0370643100000000, 0.0325675800000000 ] - [ 0.0000232600000000, -0.0371436300000000, 0.0346786400000000 ] - [ -0.0000232600000000, -0.0371436300000000, 0.0346786400000000 ] - [ 0.0001412900000000, 0.0369874100000000, 0.0341901200000000 ] - [ -0.0001412900000000, 0.0369874100000000, 0.0341901200000000 ] - [ 0.0002281700000000, 0.0370366500000000, 0.0346737400000000 ] - [ -0.0002281700000000, 0.0370366500000000, 0.0346737400000000 ] - [ -0.0118665000000000, -0.0164392700000000, 0.0066313600000000 ] - [ -0.0117932400000000, -0.0168867300000000, 0.0065164500000000 ] - [ -0.0115538100000000, -0.0167104600000000, 0.0064876000000000 ] - [ -0.0117549900000000, -0.0168252800000000, 0.0063127200000000 ] - [ -0.0178841300000000, 0.0473604800000000, 0.0268256600000000 ] - [ 0.0112551700000000, 0.0179948300000000, 0.0077973500000000 ] - [ 0.0121555000000000, 0.0166956600000000, 0.0059136500000000 ] - [ 0.0118469800000000, 0.0170294100000000, 0.0063541200000000 ] - [ 0.0118665000000000, -0.0164392700000000, 0.0066313600000000 ] - [ 0.0117932400000000, -0.0168867300000000, 0.0065164500000000 ] - [ 0.0115538100000000, -0.0167104600000000, 0.0064876000000000 ] - [ 0.0117549900000000, -0.0168252800000000, 0.0063127200000000 ] - [ 0.0178841300000000, 0.0473604800000000, 0.0268256600000000 ] - [ -0.0112551700000000, 0.0179948300000000, 0.0077973500000000 ] - [ -0.0121555000000000, 0.0166956600000000, 0.0059136500000000 ] - [ -0.0118469800000000, 0.0170294100000000, 0.0063541200000000 ] - [ 0.0039038800000000, -0.0181148800000000, 0.0064752600000000 ] - [ 0.0042525600000000, -0.0178257000000000, 0.0059842800000000 ] - [ 0.0047005200000000, -0.0176811900000000, 0.0060291400000000 ] - [ 0.0044454900000000, -0.0177689800000000, 0.0058907600000000 ] - [ 0.0008472100000000, 0.0160334600000000, 0.0040089400000000 ] - [ -0.0039930100000000, 0.0180545400000000, 0.0062670400000000 ] - [ -0.0044486400000000, 0.0178791900000000, 0.0062617000000000 ] - [ -0.0044096900000000, 0.0178499900000000, 0.0058979500000000 ] - [ -0.0039038800000000, -0.0181148800000000, 0.0064752600000000 ] - [ -0.0042525600000000, -0.0178257000000000, 0.0059842800000000 ] - [ -0.0047005200000000, -0.0176811900000000, 0.0060291400000000 ] - [ -0.0044454900000000, -0.0177689800000000, 0.0058907600000000 ] - [ -0.0008472100000000, 0.0160334600000000, 0.0040089400000000 ] - [ 0.0039930100000000, 0.0180545400000000, 0.0062670400000000 ] - [ 0.0044486400000000, 0.0178791900000000, 0.0062617000000000 ] - [ 0.0044096900000000, 0.0178499900000000, 0.0058979500000000 ] - [ 0.0000000000000000, 0.0187717700000000, 0.0161217600000000 ] - [ 0.0000000000000000, 0.0260566100000000, 0.0132810800000000 ] - [ 0.0000000000000000, 0.0263587800000000, 0.0132098000000000 ] - [ 0.0000000000000000, 0.0260272200000000, 0.0133810400000000 ] - [ 0.0000000000000000, -0.0270183000000000, 0.0130977900000000 ] - [ 0.0000000000000000, -0.0261575700000000, 0.0132133900000000 ] - [ 0.0000000000000000, -0.0261128100000000, 0.0132373600000000 ] - [ 0.0000000000000000, -0.0262123200000000, 0.0134885400000000 ] - [ 0.0000000000000000, 0.0419299200000000, -0.0136996700000000 ] - [ 0.0000000000000000, -0.0062435800000000, 0.0222425400000000 ] - [ 0.0000000000000000, -0.0068748700000000, 0.0228569800000000 ] - [ 0.0000000000000000, -0.0065526600000000, 0.0224621800000000 ] - [ 0.0000000000000000, 0.0078006700000000, 0.0219123800000000 ] - [ 0.0000000000000000, 0.0065386800000000, 0.0226094200000000 ] - [ 0.0000000000000000, 0.0065333000000000, 0.0223367900000000 ] - [ 0.0000000000000000, 0.0067861400000000, 0.0224654400000000 ] - [ 0.0000000000000000, -0.1286767500000000, -0.0165445000000000 ] - [ 0.0000000000000000, -0.0155727700000000, -0.0199908100000000 ] - [ 0.0000000000000000, -0.0147096600000000, -0.0190405700000000 ] - [ 0.0000000000000000, -0.0137695200000000, -0.0188746300000000 ] - [ 0.0000000000000000, 0.0133403100000000, -0.0182744000000000 ] - [ 0.0000000000000000, 0.0139336900000000, -0.0189674300000000 ] - [ 0.0000000000000000, 0.0139783500000000, -0.0188214400000000 ] - [ 0.0000000000000000, 0.0138203400000000, -0.0189547800000000 ] - [ 0.0000896800000000, 0.0151375500000000, -0.0205563500000000 ] - [ -0.0000896800000000, 0.0151375500000000, -0.0205563500000000 ] - [ 0.0001543500000000, 0.0153208200000000, -0.0208464400000000 ] - [ -0.0001543500000000, 0.0153208200000000, -0.0208464400000000 ] - [ 0.0021480800000000, -0.0173563100000000, -0.0227309700000000 ] - [ -0.0021480800000000, -0.0173563100000000, -0.0227309700000000 ] - [ -0.0002835900000000, -0.0149907000000000, -0.0207307400000000 ] - [ 0.0002835900000000, -0.0149907000000000, -0.0207307400000000 ] - [ 0.0001394000000000, 0.0008818900000000, -0.0604692200000000 ] - [ -0.0001394000000000, 0.0008818900000000, -0.0604692200000000 ] - [ 0.0002940800000000, 0.0006985700000000, -0.0609263300000000 ] - [ -0.0002940800000000, 0.0006985700000000, -0.0609263300000000 ] - [ -0.0006308100000000, -0.0002452600000000, -0.0605193800000000 ] - [ 0.0006308100000000, -0.0002452600000000, -0.0605193800000000 ] - [ -0.0001675000000000, -0.0010780300000000, -0.0604730300000000 ] - [ 0.0001675000000000, -0.0010780300000000, -0.0604730300000000 ] - [ 0.0000000000000000, -0.0032687500000000, 0.0147904600000000 ] - [ 0.0000000000000000, -0.0038559400000000, 0.0153852500000000 ] - [ 0.0000000000000000, -0.0041565100000000, 0.0155601300000000 ] - [ 0.0000000000000000, -0.0040904600000000, 0.0156096600000000 ] - [ 0.0000000000000000, 0.0220106800000000, 0.0156201700000000 ] - [ 0.0000000000000000, 0.0040965300000000, 0.0156415500000000 ] - [ 0.0000000000000000, 0.0048165800000000, 0.0150031900000000 ] - [ 0.0000000000000000, 0.0041183100000000, 0.0155718600000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005044400000000, 0.0251657500000000, -0.0107490700000000 ] - [ -0.0005044400000000, 0.0251657500000000, -0.0107490700000000 ] - [ -0.0002965800000000, 0.0240423100000000, -0.0102374100000000 ] - [ 0.0002965800000000, 0.0240423100000000, -0.0102374100000000 ] - [ 0.0002179600000000, -0.0242273800000000, -0.0102895600000000 ] - [ -0.0002179600000000, -0.0242273800000000, -0.0102895600000000 ] - [ 0.0000927600000000, -0.0243152600000000, -0.0104898800000000 ] - [ -0.0000927600000000, -0.0243152600000000, -0.0104898800000000 ] - [ 0.0008448300000000, -0.0370799400000000, 0.0365228300000000 ] - [ -0.0008448300000000, -0.0370799400000000, 0.0365228300000000 ] - [ -0.0000237700000000, -0.0370161000000000, 0.0343785900000000 ] - [ 0.0000237700000000, -0.0370161000000000, 0.0343785900000000 ] - [ -0.0001443400000000, 0.0371765100000000, 0.0348649600000000 ] - [ 0.0001443400000000, 0.0371765100000000, 0.0348649600000000 ] - [ -0.0002272700000000, 0.0371238500000000, 0.0343810300000000 ] - [ 0.0002272700000000, 0.0371238500000000, 0.0343810300000000 ] - [ -0.0116390400000000, -0.0172988200000000, 0.0061858500000000 ] - [ -0.0117203800000000, -0.0168417400000000, 0.0063086800000000 ] - [ -0.0119604600000000, -0.0170180800000000, 0.0063397900000000 ] - [ -0.0117579700000000, -0.0169018600000000, 0.0065120900000000 ] - [ 0.0409894900000000, -0.0137041500000000, -0.0136696500000000 ] - [ 0.0122424000000000, 0.0157299600000000, 0.0050114400000000 ] - [ 0.0113675500000000, 0.0170307400000000, 0.0068992100000000 ] - [ 0.0116680800000000, 0.0167006600000000, 0.0064701200000000 ] - [ 0.0116390400000000, -0.0172988200000000, 0.0061858500000000 ] - [ 0.0117203800000000, -0.0168417400000000, 0.0063086800000000 ] - [ 0.0119604600000000, -0.0170180800000000, 0.0063397900000000 ] - [ 0.0117579700000000, -0.0169018600000000, 0.0065120900000000 ] - [ -0.0409894900000000, -0.0137041500000000, -0.0136696500000000 ] - [ -0.0122424000000000, 0.0157299600000000, 0.0050114400000000 ] - [ -0.0113675500000000, 0.0170307400000000, 0.0068992100000000 ] - [ -0.0116680800000000, 0.0167006600000000, 0.0064701200000000 ] - [ 0.0048197400000000, -0.0175339700000000, 0.0054200000000000 ] - [ 0.0045037400000000, -0.0178445300000000, 0.0059248200000000 ] - [ 0.0040659100000000, -0.0179866200000000, 0.0058797900000000 ] - [ 0.0043133400000000, -0.0179000500000000, 0.0060192200000000 ] - [ -0.0096116900000000, 0.0196107600000000, 0.0079044300000000 ] - [ -0.0047757400000000, 0.0176041400000000, 0.0056402800000000 ] - [ -0.0043095800000000, 0.0177884400000000, 0.0056537900000000 ] - [ -0.0043499300000000, 0.0178190600000000, 0.0060119100000000 ] - [ -0.0048197400000000, -0.0175339700000000, 0.0054200000000000 ] - [ -0.0045037400000000, -0.0178445300000000, 0.0059248200000000 ] - [ -0.0040659100000000, -0.0179866200000000, 0.0058797900000000 ] - [ -0.0043133400000000, -0.0179000500000000, 0.0060192200000000 ] - [ 0.0096116900000000, 0.0196107600000000, 0.0079044300000000 ] - [ 0.0047757400000000, 0.0176041400000000, 0.0056402800000000 ] - [ 0.0043095800000000, 0.0177884400000000, 0.0056537900000000 ] - [ 0.0043499300000000, 0.0178190600000000, 0.0060119100000000 ] - [ 0.0000000000000000, 0.0334365000000000, 0.0102508700000000 ] - [ 0.0000000000000000, 0.0261977700000000, 0.0132073300000000 ] - [ 0.0000000000000000, 0.0258930600000000, 0.0132711800000000 ] - [ 0.0000000000000000, 0.0262260300000000, 0.0131043400000000 ] - [ 0.0000000000000000, -0.0251296400000000, 0.0134067100000000 ] - [ 0.0000000000000000, -0.0260939500000000, 0.0132746900000000 ] - [ 0.0000000000000000, -0.0261355600000000, 0.0132546600000000 ] - [ 0.0000000000000000, -0.0260430900000000, 0.0130015200000000 ] - [ 0.0000000000000000, -0.0547741900000000, 0.0577073600000000 ] - [ 0.0000000000000000, -0.0069219700000000, 0.0227934000000000 ] - [ 0.0000000000000000, -0.0062772600000000, 0.0222050900000000 ] - [ 0.0000000000000000, -0.0066094600000000, 0.0225728400000000 ] - [ 0.0000000000000000, 0.0052908800000000, 0.0231241400000000 ] - [ 0.0000000000000000, 0.0066242900000000, 0.0224269000000000 ] - [ 0.0000000000000000, 0.0066219800000000, 0.0226928500000000 ] - [ 0.0000000000000000, 0.0063803900000000, 0.0225684300000000 ] - [ 0.0000000000000000, 0.1013718000000000, -0.0207315100000000 ] - [ 0.0000000000000000, -0.0120891200000000, -0.0178536200000000 ] - [ 0.0000000000000000, -0.0129653300000000, -0.0188060200000000 ] - [ 0.0000000000000000, -0.0138979000000000, -0.0189739700000000 ] - [ 0.0000000000000000, 0.0143576500000000, -0.0195820900000000 ] - [ 0.0000000000000000, 0.0137341900000000, -0.0188849100000000 ] - [ 0.0000000000000000, 0.0136916500000000, -0.0190302000000000 ] - [ 0.0000000000000000, 0.0138479600000000, -0.0188994700000000 ] - [ -0.0000883800000000, 0.0150047900000000, -0.0208587300000000 ] - [ 0.0000883800000000, 0.0150047900000000, -0.0208587300000000 ] - [ -0.0001517800000000, 0.0148299500000000, -0.0205721000000000 ] - [ 0.0001517800000000, 0.0148299500000000, -0.0205721000000000 ] - [ -0.0021195800000000, -0.0127670200000000, -0.0186929000000000 ] - [ 0.0021195800000000, -0.0127670200000000, -0.0186929000000000 ] - [ 0.0002809800000000, -0.0151534500000000, -0.0206891600000000 ] - [ -0.0002809800000000, -0.0151534500000000, -0.0206891600000000 ] - [ -0.0001375700000000, 0.0010557200000000, -0.0606047400000000 ] - [ 0.0001375700000000, 0.0010557200000000, -0.0606047400000000 ] - [ -0.0002863300000000, 0.0012318100000000, -0.0601670300000000 ] - [ 0.0002863300000000, 0.0012318100000000, -0.0601670300000000 ] - [ 0.0006364200000000, -0.0016870400000000, -0.0605583300000000 ] - [ -0.0006364200000000, -0.0016870400000000, -0.0605583300000000 ] - [ 0.0001655200000000, -0.0008642800000000, -0.0606036700000000 ] - [ -0.0001655200000000, -0.0008642800000000, -0.0606036700000000 ] - [ 0.0000000000000000, -0.0047252500000000, 0.0163265600000000 ] - [ 0.0000000000000000, -0.0041291800000000, 0.0157228000000000 ] - [ 0.0000000000000000, -0.0038295400000000, 0.0155461000000000 ] - [ 0.0000000000000000, -0.0038965000000000, 0.0154971600000000 ] - [ 0.0000000000000000, -0.0146474600000000, 0.0154325600000000 ] - [ 0.0000000000000000, 0.0038835600000000, 0.0154616700000000 ] - [ 0.0000000000000000, 0.0031904300000000, 0.0160852700000000 ] - [ 0.0000000000000000, 0.0038689000000000, 0.0155341900000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006413200000000, 0.0247214900000000, -0.0106098000000000 ] - [ -0.0006413200000000, 0.0247214900000000, -0.0106098000000000 ] - [ -0.0001770400000000, 0.0245196700000000, -0.0103587800000000 ] - [ 0.0001770400000000, 0.0245196700000000, -0.0103587800000000 ] - [ 0.0000318800000000, -0.0241762900000000, -0.0102140600000000 ] - [ -0.0000318800000000, -0.0241762900000000, -0.0102140600000000 ] - [ 0.0000705400000000, -0.0242091700000000, -0.0106003600000000 ] - [ -0.0000705400000000, -0.0242091700000000, -0.0106003600000000 ] - [ 0.0002589000000000, -0.0366700700000000, 0.0351588900000000 ] - [ -0.0002589000000000, -0.0366700700000000, 0.0351588900000000 ] - [ -0.0000182000000000, -0.0370310900000000, 0.0343560500000000 ] - [ 0.0000182000000000, -0.0370310900000000, 0.0343560500000000 ] - [ 0.0000648200000000, 0.0369614700000000, 0.0349107200000000 ] - [ -0.0000648200000000, 0.0369614700000000, 0.0349107200000000 ] - [ -0.0001346700000000, 0.0370044700000000, 0.0346144800000000 ] - [ 0.0001346700000000, 0.0370044700000000, 0.0346144800000000 ] - [ -0.0113040600000000, -0.0171478300000000, 0.0062519100000000 ] - [ -0.0117075400000000, -0.0169055400000000, 0.0062572600000000 ] - [ -0.0119595100000000, -0.0171240400000000, 0.0062555100000000 ] - [ -0.0118349200000000, -0.0168682700000000, 0.0064150500000000 ] - [ -0.0131353300000000, 0.0377070400000000, 0.0342256500000000 ] - [ 0.0116516700000000, 0.0185024300000000, 0.0095738500000000 ] - [ 0.0116829600000000, 0.0168125600000000, 0.0064648600000000 ] - [ 0.0117233000000000, 0.0167799900000000, 0.0063881800000000 ] - [ 0.0113040600000000, -0.0171478300000000, 0.0062519100000000 ] - [ 0.0117075400000000, -0.0169055400000000, 0.0062572600000000 ] - [ 0.0119595100000000, -0.0171240400000000, 0.0062555100000000 ] - [ 0.0118349200000000, -0.0168682700000000, 0.0064150500000000 ] - [ 0.0131353300000000, 0.0377070400000000, 0.0342256500000000 ] - [ -0.0116516700000000, 0.0185024300000000, 0.0095738500000000 ] - [ -0.0116829600000000, 0.0168125600000000, 0.0064648600000000 ] - [ -0.0117233000000000, 0.0167799900000000, 0.0063881800000000 ] - [ 0.0038915200000000, -0.0174934200000000, 0.0050321300000000 ] - [ 0.0045235300000000, -0.0177746400000000, 0.0056933000000000 ] - [ 0.0043839300000000, -0.0178856700000000, 0.0061072100000000 ] - [ 0.0042741500000000, -0.0177413800000000, 0.0060436000000000 ] - [ -0.0068828700000000, 0.0165383500000000, 0.0139746600000000 ] - [ -0.0043195200000000, 0.0177451500000000, 0.0065804800000000 ] - [ -0.0043337400000000, 0.0179454300000000, 0.0060193200000000 ] - [ -0.0043890200000000, 0.0178926700000000, 0.0060204500000000 ] - [ -0.0038915200000000, -0.0174934200000000, 0.0050321300000000 ] - [ -0.0045235300000000, -0.0177746400000000, 0.0056933000000000 ] - [ -0.0043839300000000, -0.0178856700000000, 0.0061072100000000 ] - [ -0.0042741500000000, -0.0177413800000000, 0.0060436000000000 ] - [ 0.0068828700000000, 0.0165383500000000, 0.0139746600000000 ] - [ 0.0043195200000000, 0.0177451500000000, 0.0065804800000000 ] - [ 0.0043337400000000, 0.0179454300000000, 0.0060193200000000 ] - [ 0.0043890200000000, 0.0178926700000000, 0.0060204500000000 ] - [ 0.0000000000000000, 0.0306228500000000, 0.0254041800000000 ] - [ 0.0000000000000000, 0.0262027700000000, 0.0136919300000000 ] - [ 0.0000000000000000, 0.0263815000000000, 0.0132220100000000 ] - [ 0.0000000000000000, 0.0262222000000000, 0.0130481200000000 ] - [ 0.0000000000000000, -0.0281446900000000, 0.0125852900000000 ] - [ 0.0000000000000000, -0.0266034700000000, 0.0133529200000000 ] - [ 0.0000000000000000, -0.0258985400000000, 0.0134302400000000 ] - [ 0.0000000000000000, -0.0260735600000000, 0.0132220800000000 ] - [ 0.0000000000000000, -0.0459407000000000, 0.0737653800000000 ] - [ 0.0000000000000000, -0.0068749300000000, 0.0218542900000000 ] - [ 0.0000000000000000, -0.0066833400000000, 0.0224445700000000 ] - [ 0.0000000000000000, -0.0068138000000000, 0.0226204100000000 ] - [ 0.0000000000000000, 0.0076411300000000, 0.0229800600000000 ] - [ 0.0000000000000000, 0.0066338600000000, 0.0222778000000000 ] - [ 0.0000000000000000, 0.0066228700000000, 0.0222722300000000 ] - [ 0.0000000000000000, 0.0065625300000000, 0.0224812500000000 ] - [ 0.0000000000000000, -0.0131941700000000, -0.1474415600000000 ] - [ 0.0000000000000000, -0.0149085200000000, -0.0213182100000000 ] - [ 0.0000000000000000, -0.0139497200000000, -0.0189159600000000 ] - [ 0.0000000000000000, -0.0137839500000000, -0.0190311000000000 ] - [ 0.0000000000000000, 0.0131687200000000, -0.0176224200000000 ] - [ 0.0000000000000000, 0.0138740000000000, -0.0186975100000000 ] - [ 0.0000000000000000, 0.0137289900000000, -0.0187229400000000 ] - [ 0.0000000000000000, 0.0138602300000000, -0.0188350800000000 ] - [ 0.0000150500000000, 0.0148324600000000, -0.0208474500000000 ] - [ -0.0000150500000000, 0.0148324600000000, -0.0208474500000000 ] - [ -0.0000861200000000, 0.0149682200000000, -0.0205814900000000 ] - [ 0.0000861200000000, 0.0149682200000000, -0.0205814900000000 ] - [ 0.0009144900000000, -0.0183423000000000, -0.0265567700000000 ] - [ -0.0009144900000000, -0.0183423000000000, -0.0265567700000000 ] - [ -0.0000009400000000, -0.0152322900000000, -0.0207044000000000 ] - [ 0.0000009400000000, -0.0152322900000000, -0.0207044000000000 ] - [ 0.0000082300000000, 0.0008582600000000, -0.0603014300000000 ] - [ -0.0000082300000000, 0.0008582600000000, -0.0603014300000000 ] - [ -0.0000526400000000, 0.0012232400000000, -0.0600446000000000 ] - [ 0.0000526400000000, 0.0012232400000000, -0.0600446000000000 ] - [ 0.0017760200000000, -0.0010780700000000, -0.0609504900000000 ] - [ -0.0017760200000000, -0.0010780700000000, -0.0609504900000000 ] - [ 0.0000160400000000, -0.0010550000000000, -0.0606702100000000 ] - [ -0.0000160400000000, -0.0010550000000000, -0.0606702100000000 ] - [ 0.0000000000000000, -0.0037867200000000, 0.0155790700000000 ] - [ 0.0000000000000000, -0.0040428500000000, 0.0157312000000000 ] - [ 0.0000000000000000, -0.0038367000000000, 0.0156657000000000 ] - [ 0.0000000000000000, -0.0039508100000000, 0.0155196500000000 ] - [ 0.0000000000000000, 0.0047879300000000, 0.0160099900000000 ] - [ 0.0000000000000000, 0.0038321600000000, 0.0153640400000000 ] - [ 0.0000000000000000, 0.0036602600000000, 0.0148367400000000 ] - [ 0.0000000000000000, 0.0041288000000000, 0.0154181900000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0006484000000000, 0.0238476900000000, -0.0102095300000000 ] - [ 0.0006484000000000, 0.0238476900000000, -0.0102095300000000 ] - [ 0.0001812300000000, 0.0240448500000000, -0.0104482300000000 ] - [ -0.0001812300000000, 0.0240448500000000, -0.0104482300000000 ] - [ -0.0000285000000000, -0.0243913500000000, -0.0105926800000000 ] - [ 0.0000285000000000, -0.0243913500000000, -0.0105926800000000 ] - [ -0.0000694900000000, -0.0243639400000000, -0.0102007400000000 ] - [ 0.0000694900000000, -0.0243639400000000, -0.0102007400000000 ] - [ -0.0002442100000000, -0.0374794400000000, 0.0339221800000000 ] - [ 0.0002442100000000, -0.0374794400000000, 0.0339221800000000 ] - [ 0.0000177700000000, -0.0371249700000000, 0.0347036300000000 ] - [ -0.0000177700000000, -0.0371249700000000, 0.0347036300000000 ] - [ -0.0000687800000000, 0.0371936600000000, 0.0341415400000000 ] - [ 0.0000687800000000, 0.0371936600000000, 0.0341415400000000 ] - [ 0.0001336000000000, 0.0371524000000000, 0.0344446300000000 ] - [ -0.0001336000000000, 0.0371524000000000, 0.0344446300000000 ] - [ -0.0122178100000000, -0.0165537100000000, 0.0065756900000000 ] - [ -0.0118035500000000, -0.0168095700000000, 0.0065631800000000 ] - [ -0.0115509200000000, -0.0165917100000000, 0.0065605100000000 ] - [ -0.0116736600000000, -0.0168486000000000, 0.0064030700000000 ] - [ 0.0357820300000000, -0.0034139600000000, -0.0208468000000000 ] - [ 0.0118519700000000, 0.0152105500000000, 0.0032356600000000 ] - [ 0.0118241800000000, 0.0169066000000000, 0.0063547300000000 ] - [ 0.0117881600000000, 0.0169409900000000, 0.0064309600000000 ] - [ 0.0122178100000000, -0.0165537100000000, 0.0065756900000000 ] - [ 0.0118035500000000, -0.0168095700000000, 0.0065631800000000 ] - [ 0.0115509200000000, -0.0165917100000000, 0.0065605100000000 ] - [ 0.0116736600000000, -0.0168486000000000, 0.0064030700000000 ] - [ -0.0357820300000000, -0.0034139600000000, -0.0208468000000000 ] - [ -0.0118519700000000, 0.0152105500000000, 0.0032356600000000 ] - [ -0.0118241800000000, 0.0169066000000000, 0.0063547300000000 ] - [ -0.0117881600000000, 0.0169409900000000, 0.0064309600000000 ] - [ 0.0048978800000000, -0.0181875900000000, 0.0068758100000000 ] - [ 0.0042336300000000, -0.0178931600000000, 0.0062196100000000 ] - [ 0.0043772700000000, -0.0177738700000000, 0.0058001600000000 ] - [ 0.0044884400000000, -0.0179210600000000, 0.0058611000000000 ] - [ -0.0019724500000000, 0.0191365500000000, -0.0020173900000000 ] - [ -0.0044436800000000, 0.0179170400000000, 0.0053270300000000 ] - [ -0.0044261800000000, 0.0177154900000000, 0.0058852800000000 ] - [ -0.0043715200000000, 0.0177676400000000, 0.0058821700000000 ] - [ -0.0048978800000000, -0.0181875900000000, 0.0068758100000000 ] - [ -0.0042336300000000, -0.0178931600000000, 0.0062196100000000 ] - [ -0.0043772700000000, -0.0177738700000000, 0.0058001600000000 ] - [ -0.0044884400000000, -0.0179210600000000, 0.0058611000000000 ] - [ 0.0019724500000000, 0.0191365500000000, -0.0020173900000000 ] - [ 0.0044436800000000, 0.0179170400000000, 0.0053270300000000 ] - [ 0.0044261800000000, 0.0177154900000000, 0.0058852800000000 ] - [ 0.0043715200000000, 0.0177676400000000, 0.0058821700000000 ] - [ 0.0000000000000000, 0.0216492300000000, 0.0009581800000000 ] - [ 0.0000000000000000, 0.0260502500000000, 0.0127961500000000 ] - [ 0.0000000000000000, 0.0258763300000000, 0.0132735100000000 ] - [ 0.0000000000000000, 0.0260281900000000, 0.0134486200000000 ] - [ 0.0000000000000000, -0.0241612600000000, 0.0138917300000000 ] - [ 0.0000000000000000, -0.0256470800000000, 0.0131386500000000 ] - [ 0.0000000000000000, -0.0263592800000000, 0.0130603900000000 ] - [ 0.0000000000000000, -0.0261807400000000, 0.0132767000000000 ] - [ 0.0000000000000000, 0.0345321300000000, -0.0310079300000000 ] - [ 0.0000000000000000, -0.0062802500000000, 0.0231806700000000 ] - [ 0.0000000000000000, -0.0064902100000000, 0.0225846500000000 ] - [ 0.0000000000000000, -0.0063512500000000, 0.0224164800000000 ] - [ 0.0000000000000000, 0.0055398900000000, 0.0220902300000000 ] - [ 0.0000000000000000, 0.0065333000000000, 0.0227605200000000 ] - [ 0.0000000000000000, 0.0065458200000000, 0.0227729200000000 ] - [ 0.0000000000000000, 0.0066103200000000, 0.0225568800000000 ] - [ 0.0000000000000000, -0.0173941100000000, 0.1107434900000000 ] - [ 0.0000000000000000, -0.0127709800000000, -0.0165218200000000 ] - [ 0.0000000000000000, -0.0137144000000000, -0.0189285600000000 ] - [ 0.0000000000000000, -0.0138828500000000, -0.0188152800000000 ] - [ 0.0000000000000000, 0.0144759800000000, -0.0202291400000000 ] - [ 0.0000000000000000, 0.0137911300000000, -0.0191564900000000 ] - [ 0.0000000000000000, 0.0139374000000000, -0.0191298000000000 ] - [ 0.0000000000000000, 0.0138045800000000, -0.0190207600000000 ] - [ -0.0000183600000000, 0.0153176500000000, -0.0205664400000000 ] - [ 0.0000183600000000, 0.0153176500000000, -0.0205664400000000 ] - [ 0.0000847800000000, 0.0151887400000000, -0.0208340300000000 ] - [ -0.0000847800000000, 0.0151887400000000, -0.0208340300000000 ] - [ -0.0008449500000000, -0.0118240500000000, -0.0148549200000000 ] - [ 0.0008449500000000, -0.0118240500000000, -0.0148549200000000 ] - [ -0.0000003200000000, -0.0149098500000000, -0.0207088700000000 ] - [ 0.0000003200000000, -0.0149098500000000, -0.0207088700000000 ] - [ -0.0000073700000000, 0.0010821900000000, -0.0607771800000000 ] - [ 0.0000073700000000, 0.0010821900000000, -0.0607771800000000 ] - [ 0.0000561100000000, 0.0007017400000000, -0.0610438000000000 ] - [ -0.0000561100000000, 0.0007017400000000, -0.0610438000000000 ] - [ -0.0018003300000000, -0.0008540900000000, -0.0601233700000000 ] - [ 0.0018003300000000, -0.0008540900000000, -0.0601233700000000 ] - [ -0.0000188300000000, -0.0008834800000000, -0.0604049800000000 ] - [ 0.0000188300000000, -0.0008834800000000, -0.0604049800000000 ] - [ 0.0000000000000000, -0.0041947600000000, 0.0155092200000000 ] - [ 0.0000000000000000, -0.0039406900000000, 0.0153724900000000 ] - [ 0.0000000000000000, -0.0041478800000000, 0.0154378400000000 ] - [ 0.0000000000000000, -0.0040353700000000, 0.0155886600000000 ] - [ 0.0000000000000000, 0.0032387700000000, 0.0151115000000000 ] - [ 0.0000000000000000, 0.0041526100000000, 0.0157464900000000 ] - [ 0.0000000000000000, 0.0043299500000000, 0.0162859600000000 ] - [ 0.0000000000000000, 0.0038565100000000, 0.0156918900000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000600100000000, 0.0242794100000000, -0.0104024300000000 ] - [ -0.0000508100000000, 0.0242828000000000, -0.0104027400000000 ] - [ 0.0001388400000000, 0.0242821600000000, -0.0104036500000000 ] - [ -0.0000015000000000, 0.0242826200000000, -0.0104036400000000 ] - [ 0.0110650500000000, -0.0244714500000000, -0.0104027200000000 ] - [ 0.0000355800000000, -0.0242795200000000, -0.0104064500000000 ] - [ -0.0001702500000000, -0.0242823700000000, -0.0104024100000000 ] - [ -0.0001583900000000, -0.0242823700000000, -0.0104032800000000 ] - [ 0.0002613800000000, -0.0370685300000000, 0.0345310100000000 ] - [ 0.0000094100000000, -0.0370816100000000, 0.0345287600000000 ] - [ -0.0000607000000000, -0.0370793900000000, 0.0345278500000000 ] - [ 0.0000060800000000, -0.0370798300000000, 0.0345271600000000 ] - [ 0.0044007500000000, 0.0370797100000000, 0.0345033800000000 ] - [ 0.0000911900000000, 0.0370772500000000, 0.0345310100000000 ] - [ -0.0000033100000000, 0.0370805600000000, 0.0345289500000000 ] - [ -0.0000293700000000, 0.0370795200000000, 0.0345277300000000 ] - [ -0.0088141200000000, -0.0159298500000000, 0.0055104600000000 ] - [ 0.0318200400000000, -0.0010500500000000, -0.0230858900000000 ] - [ -0.0118301400000000, -0.0167580100000000, 0.0063870400000000 ] - [ -0.0116400100000000, -0.0169219000000000, 0.0063354400000000 ] - [ 0.0119403800000000, 0.0168434400000000, 0.0063873900000000 ] - [ 0.0117405600000000, 0.0168432900000000, 0.0064713500000000 ] - [ 0.0117158700000000, 0.0167951900000000, 0.0064697000000000 ] - [ 0.0117438300000000, 0.0168675600000000, 0.0064376000000000 ] - [ 0.0567178100000000, -0.0336166800000000, 0.0373650200000000 ] - [ 0.0146621700000000, -0.0177833800000000, 0.0073033400000000 ] - [ 0.0118719700000000, -0.0168070700000000, 0.0064878000000000 ] - [ 0.0116819400000000, -0.0169707700000000, 0.0064373400000000 ] - [ -0.0117726400000000, 0.0168860500000000, 0.0063506500000000 ] - [ -0.0115734700000000, 0.0168767300000000, 0.0064387100000000 ] - [ -0.0117687000000000, 0.0168607600000000, 0.0063871300000000 ] - [ -0.0117943100000000, 0.0169301200000000, 0.0063572500000000 ] - [ 0.0045153500000000, -0.0178612000000000, 0.0060374400000000 ] - [ 0.0025600500000000, -0.0228707100000000, -0.0008877400000000 ] - [ 0.0044607600000000, -0.0179101600000000, 0.0058747700000000 ] - [ 0.0043338100000000, -0.0178775000000000, 0.0060869200000000 ] - [ -0.0044829000000000, 0.0179357000000000, 0.0055745700000000 ] - [ -0.0043808700000000, 0.0179086900000000, 0.0059351300000000 ] - [ -0.0043420900000000, 0.0177300200000000, 0.0059703400000000 ] - [ -0.0044507700000000, 0.0178988200000000, 0.0059456600000000 ] - [ -0.0061755100000000, -0.0128149400000000, 0.0128054600000000 ] - [ -0.0042438800000000, -0.0178115800000000, 0.0058647100000000 ] - [ -0.0044254800000000, -0.0177912300000000, 0.0058212500000000 ] - [ -0.0042976800000000, -0.0177591400000000, 0.0060352100000000 ] - [ 0.0043783900000000, 0.0177612500000000, 0.0059738800000000 ] - [ 0.0042816800000000, 0.0177423200000000, 0.0063333300000000 ] - [ 0.0043077300000000, 0.0177720700000000, 0.0059652700000000 ] - [ 0.0044192900000000, 0.0179403000000000, 0.0059367900000000 ] - [ 0.0009424200000000, 0.0262274000000000, 0.0125659500000000 ] - [ 0.0009422800000000, 0.0260090700000000, 0.0139246400000000 ] - [ -0.0000767000000000, 0.0261440000000000, 0.0132393500000000 ] - [ -0.0000766500000000, 0.0261069800000000, 0.0132502500000000 ] - [ -0.0002524900000000, -0.0258163900000000, 0.0133703300000000 ] - [ -0.0002521200000000, -0.0264501000000000, 0.0131248200000000 ] - [ -0.0000132400000000, -0.0262116000000000, 0.0132139500000000 ] - [ -0.0000144900000000, -0.0260408700000000, 0.0132763000000000 ] - [ -0.0001164200000000, -0.0067921800000000, 0.0225809500000000 ] - [ -0.0001134900000000, -0.0063649300000000, 0.0224501100000000 ] - [ 0.0001547700000000, -0.0067207300000000, 0.0225578500000000 ] - [ 0.0001535800000000, -0.0064411100000000, 0.0224777000000000 ] - [ 0.0008468500000000, 0.0065992100000000, 0.0222786500000000 ] - [ 0.0008053000000000, 0.0065617600000000, 0.0227357300000000 ] - [ 0.0000612800000000, 0.0067125000000000, 0.0225112500000000 ] - [ 0.0000613800000000, 0.0064497000000000, 0.0225227900000000 ] - [ -0.0000573000000000, -0.0137458500000000, -0.0189074800000000 ] - [ -0.0000557800000000, -0.0139238800000000, -0.0189409600000000 ] - [ -0.0000906600000000, -0.0136793000000000, -0.0190110000000000 ] - [ -0.0000918800000000, -0.0139854500000000, -0.0188400500000000 ] - [ 0.0085213000000000, 0.0116888500000000, -0.0180443500000000 ] - [ 0.0084108300000000, 0.0159563300000000, -0.0198029500000000 ] - [ 0.0000190100000000, 0.0141160200000000, -0.0189263400000000 ] - [ 0.0000179800000000, 0.0135514200000000, -0.0189257500000000 ] - [ -0.1248729000000000, 0.0162162600000000, -0.0221738200000000 ] - [ 0.0005200000000000, 0.0150648200000000, -0.0207012800000000 ] - [ 0.0004115400000000, 0.0150733500000000, -0.0207092200000000 ] - [ 0.0000172700000000, 0.0150732700000000, -0.0207094900000000 ] - [ -0.0000843500000000, -0.0150702100000000, -0.0207059200000000 ] - [ -0.0000405500000000, -0.0150725000000000, -0.0207095800000000 ] - [ 0.0000438800000000, -0.0150732300000000, -0.0207101700000000 ] - [ 0.0000025200000000, -0.0150736800000000, -0.0207095900000000 ] - [ -0.0001391600000000, 0.0009873200000000, -0.0605041700000000 ] - [ 0.0001002900000000, 0.0009726300000000, -0.0605375100000000 ] - [ 0.0001635400000000, 0.0009643700000000, -0.0605350100000000 ] - [ -0.0000183300000000, 0.0009684100000000, -0.0605383600000000 ] - [ 0.0000956900000000, -0.0009682800000000, -0.0605385800000000 ] - [ 0.0001589000000000, -0.0009691500000000, -0.0605385700000000 ] - [ -0.0013362300000000, -0.0009692300000000, -0.0605396100000000 ] - [ 0.0001412000000000, -0.0009680500000000, -0.0605383400000000 ] - [ -0.0011010400000000, -0.0035279800000000, 0.0158391800000000 ] - [ -0.0011057400000000, -0.0044502700000000, 0.0152694200000000 ] - [ 0.0002972800000000, -0.0046456900000000, 0.0152339200000000 ] - [ 0.0002979100000000, -0.0033354100000000, 0.0158729100000000 ] - [ 0.0000027900000000, 0.0040165200000000, 0.0155912600000000 ] - [ 0.0000033600000000, 0.0039728900000000, 0.0155129100000000 ] - [ 0.0000418200000000, 0.0039869200000000, 0.0155598800000000 ] - [ 0.0000415500000000, 0.0039989700000000, 0.0155461600000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0254085000000000, -0.0098871500000000 ] - [ 0.0000000000000000, 0.0243361800000000, -0.0102473600000000 ] - [ 0.0000000000000000, 0.0244649200000000, -0.0103561200000000 ] - [ 0.0000000000000000, 0.0243352700000000, -0.0104189000000000 ] - [ 0.0000000000000000, 0.0626081600000000, 0.0041094600000000 ] - [ 0.0000000000000000, -0.0240025400000000, -0.0106247700000000 ] - [ 0.0000000000000000, -0.0245023000000000, -0.0104288000000000 ] - [ 0.0000000000000000, -0.0243161900000000, -0.0104386100000000 ] - [ 0.0000000000000000, -0.0386763400000000, 0.0334724600000000 ] - [ 0.0000000000000000, -0.0371705800000000, 0.0349135100000000 ] - [ 0.0000000000000000, -0.0374602400000000, 0.0341767200000000 ] - [ 0.0000000000000000, -0.0370510700000000, 0.0344982700000000 ] - [ 0.0000000000000000, 0.0430965800000000, 0.0542275500000000 ] - [ 0.0000000000000000, 0.0368749200000000, 0.0352903900000000 ] - [ 0.0000000000000000, 0.0369176000000000, 0.0341123000000000 ] - [ 0.0000000000000000, 0.0370103700000000, 0.0344507000000000 ] - [ -0.0118825000000000, -0.0148453500000000, 0.0035088500000000 ] - [ 0.0140876800000000, 0.0061630900000000, -0.0141323200000000 ] - [ -0.0117095500000000, -0.0168576700000000, 0.0065082300000000 ] - [ -0.0117874200000000, -0.0169686100000000, 0.0062247300000000 ] - [ 0.0116635900000000, 0.0166676400000000, 0.0064740500000000 ] - [ 0.0117002200000000, 0.0168259200000000, 0.0063013400000000 ] - [ 0.0111452700000000, 0.0169529200000000, 0.0067117900000000 ] - [ 0.0116722400000000, 0.0170172800000000, 0.0065206900000000 ] - [ -0.0140876800000000, 0.0061630900000000, -0.0141323200000000 ] - [ 0.0118825000000000, -0.0148453500000000, 0.0035088500000000 ] - [ 0.0117874200000000, -0.0169686100000000, 0.0062247300000000 ] - [ 0.0117095500000000, -0.0168576700000000, 0.0065082300000000 ] - [ -0.0117002200000000, 0.0168259200000000, 0.0063013400000000 ] - [ -0.0116635900000000, 0.0166676400000000, 0.0064740500000000 ] - [ -0.0116722400000000, 0.0170172800000000, 0.0065206900000000 ] - [ -0.0111452700000000, 0.0169529200000000, 0.0067117900000000 ] - [ 0.0044241300000000, -0.0175261200000000, 0.0057996900000000 ] - [ 0.0021111300000000, -0.0180957000000000, 0.0021629300000000 ] - [ 0.0043639300000000, -0.0179177300000000, 0.0060395400000000 ] - [ 0.0042619900000000, -0.0180413300000000, 0.0061481200000000 ] - [ -0.0046342800000000, 0.0177784300000000, 0.0053878300000000 ] - [ -0.0043189900000000, 0.0178390500000000, 0.0056696900000000 ] - [ -0.0047873800000000, 0.0178805200000000, 0.0058304000000000 ] - [ -0.0044700400000000, 0.0180066200000000, 0.0060222500000000 ] - [ -0.0021111300000000, -0.0180957000000000, 0.0021629300000000 ] - [ -0.0044241300000000, -0.0175261200000000, 0.0057996900000000 ] - [ -0.0042619900000000, -0.0180413300000000, 0.0061481200000000 ] - [ -0.0043639300000000, -0.0179177300000000, 0.0060395400000000 ] - [ 0.0043189900000000, 0.0178390500000000, 0.0056696900000000 ] - [ 0.0046342800000000, 0.0177784300000000, 0.0053878300000000 ] - [ 0.0044700400000000, 0.0180066200000000, 0.0060222500000000 ] - [ 0.0047873800000000, 0.0178805200000000, 0.0058304000000000 ] - [ -0.0004151200000000, 0.0263040300000000, 0.0151916800000000 ] - [ 0.0004151200000000, 0.0263040300000000, 0.0151916800000000 ] - [ -0.0000639400000000, 0.0259747200000000, 0.0130856200000000 ] - [ 0.0000639400000000, 0.0259747200000000, 0.0130856200000000 ] - [ -0.0002882000000000, -0.0266284600000000, 0.0139907900000000 ] - [ 0.0002882000000000, -0.0266284600000000, 0.0139907900000000 ] - [ 0.0001456300000000, -0.0261869400000000, 0.0134634700000000 ] - [ -0.0001456300000000, -0.0261869400000000, 0.0134634700000000 ] - [ 0.0007934700000000, -0.0061731000000000, 0.0225250400000000 ] - [ -0.0007934700000000, -0.0061731000000000, 0.0225250400000000 ] - [ 0.0002359800000000, -0.0066128500000000, 0.0225873900000000 ] - [ -0.0002359800000000, -0.0066128500000000, 0.0225873900000000 ] - [ 0.0007734800000000, 0.0066952200000000, 0.0224779500000000 ] - [ -0.0007734800000000, 0.0066952200000000, 0.0224779500000000 ] - [ -0.0002735200000000, 0.0066540000000000, 0.0225432400000000 ] - [ 0.0002735200000000, 0.0066540000000000, 0.0225432400000000 ] - [ -0.0001782200000000, -0.0137653900000000, -0.0191676300000000 ] - [ 0.0001782200000000, -0.0137653900000000, -0.0191676300000000 ] - [ 0.0001398100000000, -0.0135901900000000, -0.0190343500000000 ] - [ -0.0001398100000000, -0.0135901900000000, -0.0190343500000000 ] - [ 0.0028440100000000, 0.0115199900000000, -0.0156504400000000 ] - [ -0.0028440100000000, 0.0115199900000000, -0.0156504400000000 ] - [ -0.0000706600000000, 0.0139154500000000, -0.0187651800000000 ] - [ 0.0000706600000000, 0.0139154500000000, -0.0187651800000000 ] - [ 0.0000000000000000, -0.1307298700000000, -0.0188736500000000 ] - [ 0.0000000000000000, 0.0131674200000000, -0.0195209200000000 ] - [ 0.0000000000000000, 0.0153445500000000, -0.0203944800000000 ] - [ 0.0000000000000000, 0.0152068700000000, -0.0207138800000000 ] - [ 0.0000000000000000, -0.0139504300000000, -0.0216522300000000 ] - [ 0.0000000000000000, -0.0148185600000000, -0.0207382000000000 ] - [ 0.0000000000000000, -0.0153889500000000, -0.0207093300000000 ] - [ 0.0000000000000000, -0.0151159600000000, -0.0206747000000000 ] - [ 0.0000000000000000, 0.0096279700000000, -0.0521279700000000 ] - [ 0.0000000000000000, 0.0014024900000000, -0.0604390000000000 ] - [ 0.0000000000000000, 0.0014227800000000, -0.0610691200000000 ] - [ 0.0000000000000000, 0.0009413800000000, -0.0606279000000000 ] - [ 0.0000000000000000, -0.0027079300000000, -0.0605190600000000 ] - [ 0.0000000000000000, -0.0010563000000000, -0.0604397700000000 ] - [ 0.0000000000000000, -0.0007275900000000, -0.0603207000000000 ] - [ 0.0000000000000000, -0.0008666800000000, -0.0606830600000000 ] - [ 0.0025168300000000, -0.0040459900000000, 0.0151277200000000 ] - [ -0.0025168300000000, -0.0040459900000000, 0.0151277200000000 ] - [ 0.0000079500000000, -0.0037859900000000, 0.0154276800000000 ] - [ -0.0000079500000000, -0.0037859900000000, 0.0154276800000000 ] - [ -0.0000742800000000, 0.0043409100000000, 0.0159607400000000 ] - [ 0.0000742800000000, 0.0043409100000000, 0.0159607400000000 ] - [ -0.0001521000000000, 0.0036934200000000, 0.0153856200000000 ] - [ 0.0001521000000000, 0.0036934200000000, 0.0153856200000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0231586800000000, -0.0109264800000000 ] - [ 0.0000000000000000, 0.0242295200000000, -0.0105586700000000 ] - [ 0.0000000000000000, 0.0240984400000000, -0.0104534400000000 ] - [ 0.0000000000000000, 0.0242293600000000, -0.0103888100000000 ] - [ 0.0000000000000000, -0.1065458700000000, -0.0239557800000000 ] - [ 0.0000000000000000, -0.0245460800000000, -0.0101817200000000 ] - [ 0.0000000000000000, -0.0240616000000000, -0.0103780300000000 ] - [ 0.0000000000000000, -0.0242517100000000, -0.0103693000000000 ] - [ 0.0000000000000000, -0.0354892300000000, 0.0356116500000000 ] - [ 0.0000000000000000, -0.0369898900000000, 0.0341434900000000 ] - [ 0.0000000000000000, -0.0366981800000000, 0.0348799000000000 ] - [ 0.0000000000000000, -0.0371070200000000, 0.0345550200000000 ] - [ 0.0000000000000000, 0.0312042200000000, 0.0150044000000000 ] - [ 0.0000000000000000, 0.0372855600000000, 0.0337701000000000 ] - [ 0.0000000000000000, 0.0372457500000000, 0.0349445300000000 ] - [ 0.0000000000000000, 0.0371476200000000, 0.0346055900000000 ] - [ -0.0116336200000000, -0.0188778200000000, 0.0092819700000000 ] - [ -0.0380625700000000, -0.0399125500000000, 0.0273108400000000 ] - [ -0.0118051000000000, -0.0168694500000000, 0.0063142700000000 ] - [ -0.0117245900000000, -0.0167543900000000, 0.0066009600000000 ] - [ 0.0118534800000000, 0.0170477700000000, 0.0063630700000000 ] - [ 0.0118143900000000, 0.0169012300000000, 0.0065224700000000 ] - [ 0.0123709800000000, 0.0167772600000000, 0.0061173700000000 ] - [ 0.0118425600000000, 0.0167077500000000, 0.0063019600000000 ] - [ 0.0380625700000000, -0.0399125500000000, 0.0273108400000000 ] - [ 0.0116336200000000, -0.0188778200000000, 0.0092819700000000 ] - [ 0.0117245900000000, -0.0167543900000000, 0.0066009600000000 ] - [ 0.0118051000000000, -0.0168694500000000, 0.0063142700000000 ] - [ -0.0118143900000000, 0.0169012300000000, 0.0065224700000000 ] - [ -0.0118534800000000, 0.0170477700000000, 0.0063630700000000 ] - [ -0.0118425600000000, 0.0167077500000000, 0.0063019600000000 ] - [ -0.0123709800000000, 0.0167772600000000, 0.0061173700000000 ] - [ 0.0043372800000000, -0.0181428700000000, 0.0061063000000000 ] - [ 0.0066937000000000, -0.0175726900000000, 0.0096577600000000 ] - [ 0.0043943600000000, -0.0177519500000000, 0.0058724800000000 ] - [ 0.0044967400000000, -0.0176289400000000, 0.0057605300000000 ] - [ -0.0041224400000000, 0.0179059100000000, 0.0065237200000000 ] - [ -0.0044363600000000, 0.0178286000000000, 0.0062400200000000 ] - [ -0.0039698700000000, 0.0177943100000000, 0.0060839100000000 ] - [ -0.0042892000000000, 0.0176611900000000, 0.0058892400000000 ] - [ -0.0066937000000000, -0.0175726900000000, 0.0096577600000000 ] - [ -0.0043372800000000, -0.0181428700000000, 0.0061063000000000 ] - [ -0.0044967400000000, -0.0176289400000000, 0.0057605300000000 ] - [ -0.0043943600000000, -0.0177519500000000, 0.0058724800000000 ] - [ 0.0044363600000000, 0.0178286000000000, 0.0062400200000000 ] - [ 0.0041224400000000, 0.0179059100000000, 0.0065237200000000 ] - [ 0.0042892000000000, 0.0176611900000000, 0.0058892400000000 ] - [ 0.0039698700000000, 0.0177943100000000, 0.0060839100000000 ] - [ 0.0004225500000000, 0.0259406600000000, 0.0112980900000000 ] - [ -0.0004225500000000, 0.0259406600000000, 0.0112980900000000 ] - [ 0.0000637700000000, 0.0262813100000000, 0.0134042700000000 ] - [ -0.0000637700000000, 0.0262813100000000, 0.0134042700000000 ] - [ 0.0002842600000000, -0.0256208900000000, 0.0124922900000000 ] - [ -0.0002842600000000, -0.0256208900000000, 0.0124922900000000 ] - [ -0.0001437200000000, -0.0260720000000000, 0.0130185500000000 ] - [ 0.0001437200000000, -0.0260720000000000, 0.0130185500000000 ] - [ -0.0007953700000000, -0.0069874100000000, 0.0225139600000000 ] - [ 0.0007953700000000, -0.0069874100000000, 0.0225139600000000 ] - [ -0.0002389000000000, -0.0065508200000000, 0.0224489000000000 ] - [ 0.0002389000000000, -0.0065508200000000, 0.0224489000000000 ] - [ -0.0007771500000000, 0.0064665900000000, 0.0225591100000000 ] - [ 0.0007771500000000, 0.0064665900000000, 0.0225591100000000 ] - [ 0.0002712700000000, 0.0065100000000000, 0.0224927400000000 ] - [ -0.0002712700000000, 0.0065100000000000, 0.0224927400000000 ] - [ 0.0001775500000000, -0.0138984800000000, -0.0186827800000000 ] - [ -0.0001775500000000, -0.0138984800000000, -0.0186827800000000 ] - [ -0.0001383100000000, -0.0140814000000000, -0.0188142100000000 ] - [ 0.0001383100000000, -0.0140814000000000, -0.0188142100000000 ] - [ -0.0028963800000000, 0.0161093800000000, -0.0221688700000000 ] - [ 0.0028963800000000, 0.0161093800000000, -0.0221688700000000 ] - [ 0.0000707400000000, 0.0137529100000000, -0.0190879100000000 ] - [ -0.0000707400000000, 0.0137529100000000, -0.0190879100000000 ] - [ 0.0000000000000000, 0.1564141200000000, -0.0240450700000000 ] - [ 0.0000000000000000, 0.0169640400000000, -0.0218823800000000 ] - [ 0.0000000000000000, 0.0148002200000000, -0.0210271300000000 ] - [ 0.0000000000000000, 0.0149389400000000, -0.0207054700000000 ] - [ 0.0000000000000000, -0.0161947500000000, -0.0197870400000000 ] - [ 0.0000000000000000, -0.0153270500000000, -0.0206789600000000 ] - [ 0.0000000000000000, -0.0147542900000000, -0.0207090100000000 ] - [ 0.0000000000000000, -0.0150288200000000, -0.0207433800000000 ] - [ 0.0000000000000000, -0.0079160900000000, -0.0691841500000000 ] - [ 0.0000000000000000, 0.0005342300000000, -0.0606354400000000 ] - [ 0.0000000000000000, 0.0005199700000000, -0.0599993700000000 ] - [ 0.0000000000000000, 0.0009991500000000, -0.0604488200000000 ] - [ 0.0000000000000000, 0.0007612300000000, -0.0605545000000000 ] - [ 0.0000000000000000, -0.0008796300000000, -0.0606362900000000 ] - [ 0.0000000000000000, -0.0012193000000000, -0.0607594400000000 ] - [ 0.0000000000000000, -0.0010726700000000, -0.0603953500000000 ] - [ -0.0024937700000000, -0.0039339400000000, 0.0159677100000000 ] - [ 0.0024937700000000, -0.0039339400000000, 0.0159677100000000 ] - [ -0.0000113800000000, -0.0041937300000000, 0.0156848300000000 ] - [ 0.0000113800000000, -0.0041937300000000, 0.0156848300000000 ] - [ 0.0000759500000000, 0.0036449100000000, 0.0151493600000000 ] - [ -0.0000759500000000, 0.0036449100000000, 0.0151493600000000 ] - [ 0.0001526600000000, 0.0042951300000000, 0.0157217500000000 ] - [ -0.0001526600000000, 0.0042951300000000, 0.0157217500000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0239814300000000, -0.0102922800000000 ] - [ 0.0000000000000000, 0.0242948700000000, -0.0103859200000000 ] - [ 0.0000000000000000, 0.0242281200000000, -0.0104832800000000 ] - [ 0.0000000000000000, 0.0242483900000000, -0.0104001400000000 ] - [ 0.0000000000000000, -0.0184690800000000, -0.0033431700000000 ] - [ 0.0000000000000000, -0.0245844000000000, -0.0100846600000000 ] - [ 0.0000000000000000, -0.0243822500000000, -0.0104390000000000 ] - [ 0.0000000000000000, -0.0242386900000000, -0.0104171500000000 ] - [ 0.0000000000000000, -0.0358092200000000, 0.0370849900000000 ] - [ 0.0000000000000000, -0.0370730000000000, 0.0346210500000000 ] - [ 0.0000000000000000, -0.0374077200000000, 0.0343409000000000 ] - [ 0.0000000000000000, -0.0371273500000000, 0.0344350800000000 ] - [ 0.0000000000000000, 0.0409816100000000, 0.0458063500000000 ] - [ 0.0000000000000000, 0.0370852900000000, 0.0346533200000000 ] - [ 0.0000000000000000, 0.0367635600000000, 0.0344481000000000 ] - [ 0.0000000000000000, 0.0369849100000000, 0.0345193100000000 ] - [ -0.0122877600000000, -0.0183047900000000, 0.0091170400000000 ] - [ -0.0378821800000000, -0.0321204900000000, 0.0379494500000000 ] - [ -0.0116702100000000, -0.0167441600000000, 0.0064264200000000 ] - [ -0.0116667000000000, -0.0166278900000000, 0.0063117500000000 ] - [ 0.0115492200000000, 0.0166683900000000, 0.0064476500000000 ] - [ 0.0117930800000000, 0.0169379100000000, 0.0062809800000000 ] - [ 0.0115994400000000, 0.0171329500000000, 0.0066516000000000 ] - [ 0.0117839600000000, 0.0169358800000000, 0.0064239000000000 ] - [ 0.0378821800000000, -0.0321204900000000, 0.0379494500000000 ] - [ 0.0122877600000000, -0.0183047900000000, 0.0091170400000000 ] - [ 0.0116667000000000, -0.0166278900000000, 0.0063117500000000 ] - [ 0.0116702100000000, -0.0167441600000000, 0.0064264200000000 ] - [ -0.0117930800000000, 0.0169379100000000, 0.0062809800000000 ] - [ -0.0115492200000000, 0.0166683900000000, 0.0064476500000000 ] - [ -0.0117839600000000, 0.0169358800000000, 0.0064239000000000 ] - [ -0.0115994400000000, 0.0171329500000000, 0.0066516000000000 ] - [ 0.0045401700000000, -0.0175520500000000, 0.0062417100000000 ] - [ 0.0020652300000000, -0.0142092600000000, 0.0162520400000000 ] - [ 0.0043986600000000, -0.0179176700000000, 0.0059766200000000 ] - [ 0.0044604700000000, -0.0179920200000000, 0.0060365100000000 ] - [ -0.0046477000000000, 0.0175374600000000, 0.0064340800000000 ] - [ -0.0042426300000000, 0.0176359400000000, 0.0058494700000000 ] - [ -0.0041967500000000, 0.0177795200000000, 0.0061531700000000 ] - [ -0.0043468600000000, 0.0178082300000000, 0.0059616300000000 ] - [ -0.0020652300000000, -0.0142092600000000, 0.0162520400000000 ] - [ -0.0045401700000000, -0.0175520500000000, 0.0062417100000000 ] - [ -0.0044604700000000, -0.0179920200000000, 0.0060365100000000 ] - [ -0.0043986600000000, -0.0179176700000000, 0.0059766200000000 ] - [ 0.0042426300000000, 0.0176359400000000, 0.0058494700000000 ] - [ 0.0046477000000000, 0.0175374600000000, 0.0064340800000000 ] - [ 0.0043468600000000, 0.0178082300000000, 0.0059616300000000 ] - [ 0.0041967500000000, 0.0177795200000000, 0.0061531700000000 ] - [ -0.0007139800000000, 0.0255569900000000, 0.0141768200000000 ] - [ 0.0007139800000000, 0.0255569900000000, 0.0141768200000000 ] - [ 0.0000137900000000, 0.0260590900000000, 0.0132612200000000 ] - [ -0.0000137900000000, 0.0260590900000000, 0.0132612200000000 ] - [ -0.0000786000000000, -0.0260335500000000, 0.0135056600000000 ] - [ 0.0000786000000000, -0.0260335500000000, 0.0135056600000000 ] - [ -0.0000263600000000, -0.0262110500000000, 0.0129856500000000 ] - [ 0.0000263600000000, -0.0262110500000000, 0.0129856500000000 ] - [ 0.0007130300000000, -0.0062268500000000, 0.0226653900000000 ] - [ -0.0007130300000000, -0.0062268500000000, 0.0226653900000000 ] - [ -0.0000301900000000, -0.0066215100000000, 0.0225959700000000 ] - [ 0.0000301900000000, -0.0066215100000000, 0.0225959700000000 ] - [ 0.0007715000000000, 0.0066390400000000, 0.0222930500000000 ] - [ -0.0007715000000000, 0.0066390400000000, 0.0222930500000000 ] - [ 0.0000432100000000, 0.0066540600000000, 0.0225134600000000 ] - [ -0.0000432100000000, 0.0066540600000000, 0.0225134600000000 ] - [ -0.0001444400000000, -0.0136830300000000, -0.0190677700000000 ] - [ 0.0001444400000000, -0.0136830300000000, -0.0190677700000000 ] - [ 0.0000427900000000, -0.0139707200000000, -0.0187999200000000 ] - [ -0.0000427900000000, -0.0139707200000000, -0.0187999200000000 ] - [ -0.0018530300000000, 0.0158544500000000, -0.0247804600000000 ] - [ 0.0018530300000000, 0.0158544500000000, -0.0247804600000000 ] - [ -0.0000769200000000, 0.0138556000000000, -0.0189229700000000 ] - [ 0.0000769200000000, 0.0138556000000000, -0.0189229700000000 ] - [ 0.0000000000000000, 0.0183161600000000, -0.1272574700000000 ] - [ 0.0000000000000000, 0.0162552500000000, -0.0233344400000000 ] - [ 0.0000000000000000, 0.0153874800000000, -0.0205784700000000 ] - [ 0.0000000000000000, 0.0150684800000000, -0.0207571100000000 ] - [ 0.0000000000000000, -0.0141474000000000, -0.0204075300000000 ] - [ 0.0000000000000000, -0.0150431100000000, -0.0205737300000000 ] - [ 0.0000000000000000, -0.0150746000000000, -0.0205040200000000 ] - [ 0.0000000000000000, -0.0151079200000000, -0.0205958000000000 ] - [ 0.0000000000000000, 0.0088500100000000, -0.0528725200000000 ] - [ 0.0000000000000000, 0.0009309000000000, -0.0607200100000000 ] - [ 0.0000000000000000, 0.0016057200000000, -0.0611802400000000 ] - [ 0.0000000000000000, 0.0010393600000000, -0.0606406200000000 ] - [ 0.0000000000000000, -0.0019119700000000, -0.0603792500000000 ] - [ 0.0000000000000000, -0.0008986600000000, -0.0604513200000000 ] - [ 0.0000000000000000, -0.0008822300000000, -0.0601314700000000 ] - [ 0.0000000000000000, -0.0010728200000000, -0.0603446100000000 ] - [ 0.0003698600000000, -0.0037878200000000, 0.0152643700000000 ] - [ -0.0003698600000000, -0.0037878200000000, 0.0152643700000000 ] - [ 0.0000973300000000, -0.0044688700000000, 0.0151337900000000 ] - [ -0.0000973300000000, -0.0044688700000000, 0.0151337900000000 ] - [ -0.0002481200000000, 0.0041924700000000, 0.0154040400000000 ] - [ 0.0002481200000000, 0.0041924700000000, 0.0154040400000000 ] - [ -0.0000597000000000, 0.0038281900000000, 0.0155902400000000 ] - [ 0.0000597000000000, 0.0038281900000000, 0.0155902400000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0245820200000000, -0.0105397600000000 ] - [ 0.0000000000000000, 0.0242703000000000, -0.0104203500000000 ] - [ 0.0000000000000000, 0.0243413900000000, -0.0103203500000000 ] - [ 0.0000000000000000, 0.0243186800000000, -0.0104059400000000 ] - [ 0.0000000000000000, -0.0303339800000000, -0.0176855300000000 ] - [ 0.0000000000000000, -0.0239819400000000, -0.0107247000000000 ] - [ 0.0000000000000000, -0.0241802700000000, -0.0103674500000000 ] - [ 0.0000000000000000, -0.0243258200000000, -0.0103913600000000 ] - [ 0.0000000000000000, -0.0383392200000000, 0.0319169100000000 ] - [ 0.0000000000000000, -0.0370885200000000, 0.0344297000000000 ] - [ 0.0000000000000000, -0.0367569400000000, 0.0347181100000000 ] - [ 0.0000000000000000, -0.0370329300000000, 0.0346202300000000 ] - [ 0.0000000000000000, 0.0332770200000000, 0.0232838300000000 ] - [ 0.0000000000000000, 0.0370703100000000, 0.0344051600000000 ] - [ 0.0000000000000000, 0.0373958400000000, 0.0346087800000000 ] - [ 0.0000000000000000, 0.0371729500000000, 0.0345393000000000 ] - [ -0.0112370800000000, -0.0154245000000000, 0.0037084200000000 ] - [ 0.0135809400000000, -0.0021391200000000, -0.0247948900000000 ] - [ -0.0118427600000000, -0.0169831100000000, 0.0063966800000000 ] - [ -0.0118491200000000, -0.0170994300000000, 0.0065100600000000 ] - [ 0.0119620500000000, 0.0170631100000000, 0.0063806600000000 ] - [ 0.0117219000000000, 0.0167889700000000, 0.0065422000000000 ] - [ 0.0119100300000000, 0.0165932000000000, 0.0061786600000000 ] - [ 0.0117295400000000, 0.0167905500000000, 0.0063997900000000 ] - [ -0.0135809400000000, -0.0021391200000000, -0.0247948900000000 ] - [ 0.0112370800000000, -0.0154245000000000, 0.0037084200000000 ] - [ 0.0118491200000000, -0.0170994300000000, 0.0065100600000000 ] - [ 0.0118427600000000, -0.0169831100000000, 0.0063966800000000 ] - [ -0.0117219000000000, 0.0167889700000000, 0.0065422000000000 ] - [ -0.0119620500000000, 0.0170631100000000, 0.0063806600000000 ] - [ -0.0117295400000000, 0.0167905500000000, 0.0063997900000000 ] - [ -0.0119100300000000, 0.0165932000000000, 0.0061786600000000 ] - [ 0.0042194000000000, -0.0181192700000000, 0.0056621500000000 ] - [ 0.0065370800000000, -0.0214312200000000, -0.0042263100000000 ] - [ 0.0043605300000000, -0.0177517600000000, 0.0059334100000000 ] - [ 0.0042988500000000, -0.0176755500000000, 0.0058732600000000 ] - [ -0.0040973400000000, 0.0181331100000000, 0.0054787900000000 ] - [ -0.0045184200000000, 0.0180375000000000, 0.0060652100000000 ] - [ -0.0045681700000000, 0.0179014700000000, 0.0057529200000000 ] - [ -0.0044122400000000, 0.0178606500000000, 0.0059489900000000 ] - [ -0.0065370800000000, -0.0214312200000000, -0.0042263100000000 ] - [ -0.0042194000000000, -0.0181192700000000, 0.0056621500000000 ] - [ -0.0042988500000000, -0.0176755500000000, 0.0058732600000000 ] - [ -0.0043605300000000, -0.0177517600000000, 0.0059334100000000 ] - [ 0.0045184200000000, 0.0180375000000000, 0.0060652100000000 ] - [ 0.0040973400000000, 0.0181331100000000, 0.0054787900000000 ] - [ 0.0044122400000000, 0.0178606500000000, 0.0059489900000000 ] - [ 0.0045681700000000, 0.0179014700000000, 0.0057529200000000 ] - [ 0.0006764500000000, 0.0266781200000000, 0.0123500200000000 ] - [ -0.0006764500000000, 0.0266781200000000, 0.0123500200000000 ] - [ -0.0000125100000000, 0.0261941600000000, 0.0132257000000000 ] - [ 0.0000125100000000, 0.0261941600000000, 0.0132257000000000 ] - [ 0.0000752000000000, -0.0262101100000000, 0.0129703900000000 ] - [ -0.0000752000000000, -0.0262101100000000, 0.0129703900000000 ] - [ 0.0000279900000000, -0.0260422100000000, 0.0135056000000000 ] - [ -0.0000279900000000, -0.0260422100000000, 0.0135056000000000 ] - [ -0.0006991100000000, -0.0069168500000000, 0.0223805300000000 ] - [ 0.0006991100000000, -0.0069168500000000, 0.0223805300000000 ] - [ 0.0000313500000000, -0.0065418500000000, 0.0224413600000000 ] - [ -0.0000313500000000, -0.0065418500000000, 0.0224413600000000 ] - [ -0.0007842500000000, 0.0065344000000000, 0.0227698700000000 ] - [ 0.0007842500000000, 0.0065344000000000, 0.0227698700000000 ] - [ -0.0000428700000000, 0.0065074500000000, 0.0225213600000000 ] - [ 0.0000428700000000, 0.0065074500000000, 0.0225213600000000 ] - [ 0.0001467000000000, -0.0139853300000000, -0.0187873300000000 ] - [ -0.0001467000000000, -0.0139853300000000, -0.0187873300000000 ] - [ -0.0000398600000000, -0.0136963500000000, -0.0190530000000000 ] - [ 0.0000398600000000, -0.0136963500000000, -0.0190530000000000 ] - [ 0.0018120100000000, 0.0118166600000000, -0.0130797900000000 ] - [ -0.0018120100000000, 0.0118166600000000, -0.0130797900000000 ] - [ 0.0000783100000000, 0.0138140700000000, -0.0189280700000000 ] - [ -0.0000783100000000, 0.0138140700000000, -0.0189280700000000 ] - [ 0.0000000000000000, 0.0131140000000000, 0.0851565700000000 ] - [ 0.0000000000000000, 0.0138939900000000, -0.0180826000000000 ] - [ 0.0000000000000000, 0.0147550600000000, -0.0208406700000000 ] - [ 0.0000000000000000, 0.0150768400000000, -0.0206620600000000 ] - [ 0.0000000000000000, -0.0160125200000000, -0.0210095700000000 ] - [ 0.0000000000000000, -0.0151023000000000, -0.0208457600000000 ] - [ 0.0000000000000000, -0.0150747500000000, -0.0209155200000000 ] - [ 0.0000000000000000, -0.0150391200000000, -0.0208234100000000 ] - [ 0.0000000000000000, -0.0071202300000000, -0.0682804700000000 ] - [ 0.0000000000000000, 0.0010043800000000, -0.0603537400000000 ] - [ 0.0000000000000000, 0.0003354300000000, -0.0598914500000000 ] - [ 0.0000000000000000, 0.0008971400000000, -0.0604358700000000 ] - [ 0.0000000000000000, -0.0000305400000000, -0.0606996000000000 ] - [ 0.0000000000000000, -0.0010389200000000, -0.0606252600000000 ] - [ 0.0000000000000000, -0.0010471100000000, -0.0609442500000000 ] - [ 0.0000000000000000, -0.0008622300000000, -0.0607318400000000 ] - [ -0.0003796100000000, -0.0042020400000000, 0.0158493800000000 ] - [ 0.0003796100000000, -0.0042020400000000, 0.0158493800000000 ] - [ -0.0000975700000000, -0.0035171900000000, 0.0159775200000000 ] - [ 0.0000975700000000, -0.0035171900000000, 0.0159775200000000 ] - [ 0.0002440600000000, 0.0037975200000000, 0.0156923700000000 ] - [ -0.0002440600000000, 0.0037975200000000, 0.0156923700000000 ] - [ 0.0000601700000000, 0.0041559500000000, 0.0155135600000000 ] - [ -0.0000601700000000, 0.0041559500000000, 0.0155135600000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002217900000000, 0.0242858400000000, -0.0104011300000000 ] - [ -0.0001511800000000, 0.0242827100000000, -0.0104039300000000 ] - [ 0.0011700700000000, 0.0242854500000000, -0.0104018300000000 ] - [ -0.0000147800000000, 0.0242833500000000, -0.0104033600000000 ] - [ 0.0003961300000000, -0.0242909800000000, -0.0103965200000000 ] - [ -0.0001282000000000, -0.0242832800000000, -0.0104033800000000 ] - [ -0.0007292400000000, -0.0242771300000000, -0.0104099900000000 ] - [ -0.0002896300000000, -0.0242810600000000, -0.0104043800000000 ] - [ 0.0004542800000000, -0.0371152800000000, 0.0345480100000000 ] - [ 0.0002108800000000, -0.0370794900000000, 0.0345259900000000 ] - [ -0.0010588800000000, -0.0370790000000000, 0.0345294500000000 ] - [ 0.0001457200000000, -0.0370798700000000, 0.0345270500000000 ] - [ -0.0000492400000000, 0.0370837600000000, 0.0345337300000000 ] - [ 0.0001392900000000, 0.0370790800000000, 0.0345270400000000 ] - [ 0.0002885200000000, 0.0370776400000000, 0.0345261300000000 ] - [ 0.0000728700000000, 0.0370789600000000, 0.0345294300000000 ] - [ -0.0114084600000000, -0.0171650200000000, 0.0064485000000000 ] - [ -0.0117751800000000, -0.0177004000000000, 0.0059248300000000 ] - [ -0.0118338800000000, -0.0168216900000000, 0.0063533400000000 ] - [ -0.0117536400000000, -0.0168470600000000, 0.0064663700000000 ] - [ 0.0119942400000000, 0.0171951300000000, 0.0060820500000000 ] - [ 0.0115001800000000, 0.0171366200000000, 0.0064145300000000 ] - [ 0.0122806300000000, 0.0159324000000000, 0.0059477400000000 ] - [ 0.0117702500000000, 0.0169139200000000, 0.0063653100000000 ] - [ 0.0117305900000000, -0.0160226200000000, 0.0069028900000000 ] - [ 0.0121020000000000, -0.0165657400000000, 0.0063747200000000 ] - [ 0.0117611600000000, -0.0168806200000000, 0.0063579300000000 ] - [ 0.0116787400000000, -0.0169044700000000, 0.0064671400000000 ] - [ -0.0120134200000000, 0.0165889300000000, 0.0064105100000000 ] - [ -0.0115191200000000, 0.0165339600000000, 0.0067383200000000 ] - [ -0.0117442100000000, 0.0168120900000000, 0.0064596800000000 ] - [ -0.0112465100000000, 0.0177868600000000, 0.0068694300000000 ] - [ 0.0040738200000000, -0.0178579800000000, 0.0056937300000000 ] - [ 0.0045350400000000, -0.0179601300000000, 0.0057302500000000 ] - [ 0.0042718000000000, -0.0177654900000000, 0.0059252100000000 ] - [ 0.0044997000000000, -0.0177788300000000, 0.0058814500000000 ] - [ -0.0046006700000000, 0.0178454300000000, 0.0056246900000000 ] - [ -0.0041649600000000, 0.0181504200000000, 0.0054936900000000 ] - [ -0.0034182100000000, 0.0162138300000000, 0.0050744400000000 ] - [ -0.0044665500000000, 0.0178523600000000, 0.0059599400000000 ] - [ -0.0042221000000000, -0.0177057500000000, 0.0061795200000000 ] - [ -0.0046835800000000, -0.0178118200000000, 0.0062141400000000 ] - [ -0.0042591200000000, -0.0178921900000000, 0.0060282400000000 ] - [ -0.0044873700000000, -0.0179010900000000, 0.0059837200000000 ] - [ 0.0045965900000000, 0.0175168800000000, 0.0064188400000000 ] - [ 0.0041627900000000, 0.0178230400000000, 0.0062834400000000 ] - [ 0.0042907600000000, 0.0178160800000000, 0.0059471900000000 ] - [ 0.0053272600000000, 0.0194351100000000, 0.0068312500000000 ] - [ 0.0000461700000000, 0.0260511300000000, 0.0133892200000000 ] - [ 0.0000490300000000, 0.0261995900000000, 0.0131008300000000 ] - [ -0.0000649700000000, 0.0261474900000000, 0.0131231400000000 ] - [ -0.0000645000000000, 0.0261078000000000, 0.0133631300000000 ] - [ -0.0009947900000000, -0.0247716400000000, 0.0112656600000000 ] - [ -0.0009893300000000, -0.0274716200000000, 0.0152082500000000 ] - [ 0.0003250400000000, -0.0262666200000000, 0.0133038200000000 ] - [ 0.0003231100000000, -0.0259921300000000, 0.0131763800000000 ] - [ -0.0001450000000000, -0.0066727200000000, 0.0224862900000000 ] - [ -0.0001479100000000, -0.0064884900000000, 0.0225483800000000 ] - [ 0.0000309000000000, -0.0065510600000000, 0.0224752900000000 ] - [ 0.0000319900000000, -0.0066100300000000, 0.0225580300000000 ] - [ 0.0015143500000000, 0.0061599100000000, 0.0224664600000000 ] - [ 0.0013716300000000, 0.0070482500000000, 0.0225750700000000 ] - [ -0.0000546900000000, 0.0067205400000000, 0.0225735500000000 ] - [ -0.0000559600000000, 0.0064446900000000, 0.0224628700000000 ] - [ -0.0001325300000000, -0.0136945900000000, -0.0189169700000000 ] - [ -0.0001302700000000, -0.0139718600000000, -0.0189324800000000 ] - [ 0.0002657800000000, -0.0135458900000000, -0.0189787400000000 ] - [ 0.0002658200000000, -0.0141262700000000, -0.0188699200000000 ] - [ -0.0009046800000000, 0.0144679800000000, -0.0171320500000000 ] - [ -0.0008980700000000, 0.0132010200000000, -0.0207082300000000 ] - [ 0.0000251100000000, 0.0140007200000000, -0.0189092500000000 ] - [ 0.0000277900000000, 0.0136678200000000, -0.0189442600000000 ] - [ -0.0001394600000000, 0.0150665300000000, -0.0207357500000000 ] - [ 0.0000997900000000, 0.0150744800000000, -0.0207094300000000 ] - [ 0.0001634800000000, 0.0150737400000000, -0.0207078700000000 ] - [ -0.0000187200000000, 0.0150709000000000, -0.0207095900000000 ] - [ 0.0000956000000000, -0.0150689400000000, -0.0207106700000000 ] - [ 0.0001583300000000, -0.0150742700000000, -0.0207081100000000 ] - [ -0.0013360300000000, -0.0150702800000000, -0.0207103700000000 ] - [ 0.0001413100000000, -0.0150738900000000, -0.0207094100000000 ] - [ -0.0060076600000000, 0.0009894300000000, -0.0605272900000000 ] - [ 0.0016016200000000, 0.0009677600000000, -0.0605386000000000 ] - [ -0.0000291600000000, 0.0009686700000000, -0.0605380200000000 ] - [ 0.0002237700000000, 0.0009698600000000, -0.0605382200000000 ] - [ 0.0000314000000000, -0.0009715500000000, -0.0605382700000000 ] - [ 0.0001104200000000, -0.0009663700000000, -0.0605381000000000 ] - [ -0.0001669100000000, -0.0009680900000000, -0.0605385100000000 ] - [ 0.0000876600000000, -0.0009690800000000, -0.0605379600000000 ] - [ 0.0000249700000000, -0.0037446500000000, 0.0154588900000000 ] - [ 0.0000268100000000, -0.0042393000000000, 0.0156459600000000 ] - [ 0.0010108400000000, -0.0052572400000000, 0.0167690600000000 ] - [ 0.0010016400000000, -0.0027468500000000, 0.0143537200000000 ] - [ 0.0000377500000000, 0.0039812700000000, 0.0152991600000000 ] - [ 0.0000385000000000, 0.0040042600000000, 0.0158038900000000 ] - [ -0.0002532600000000, 0.0038510000000000, 0.0155039400000000 ] - [ -0.0002536900000000, 0.0041357300000000, 0.0156017200000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0224293900000000, -0.0111133700000000 ] - [ 0.0000000000000000, 0.0242171900000000, -0.0102839000000000 ] - [ 0.0000000000000000, 0.0236496100000000, -0.0111384200000000 ] - [ 0.0000000000000000, 0.0242264500000000, -0.0104847600000000 ] - [ 0.0000000000000000, -0.0234750200000000, -0.0110539200000000 ] - [ 0.0000000000000000, -0.0243189000000000, -0.0103797900000000 ] - [ 0.0000000000000000, -0.0226245700000000, -0.0117217200000000 ] - [ 0.0000000000000000, -0.0243548300000000, -0.0104518500000000 ] - [ 0.0000000000000000, -0.0218738700000000, 0.0253405600000000 ] - [ 0.0000000000000000, -0.0372312900000000, 0.0342629400000000 ] - [ 0.0000000000000000, -0.0367540400000000, 0.0342926700000000 ] - [ 0.0000000000000000, -0.0368490900000000, 0.0344404000000000 ] - [ 0.0000000000000000, 0.0365856000000000, 0.0337449800000000 ] - [ 0.0000000000000000, 0.0370759800000000, 0.0344674300000000 ] - [ 0.0000000000000000, 0.0363775900000000, 0.0333549300000000 ] - [ 0.0000000000000000, 0.0369977200000000, 0.0343944300000000 ] - [ -0.0117145200000000, -0.0172724400000000, 0.0065999300000000 ] - [ -0.0131403000000000, -0.0182712300000000, 0.0072004300000000 ] - [ -0.0118349900000000, -0.0167568900000000, 0.0063409600000000 ] - [ -0.0120611300000000, -0.0167193000000000, 0.0066954100000000 ] - [ 0.0120095200000000, 0.0170804100000000, 0.0068841900000000 ] - [ 0.0116064800000000, 0.0170008100000000, 0.0066163000000000 ] - [ 0.0116773800000000, 0.0172239100000000, 0.0071547300000000 ] - [ 0.0119128500000000, 0.0166122700000000, 0.0062481600000000 ] - [ 0.0131403000000000, -0.0182712300000000, 0.0072004300000000 ] - [ 0.0117145200000000, -0.0172724400000000, 0.0065999300000000 ] - [ 0.0120611300000000, -0.0167193000000000, 0.0066954100000000 ] - [ 0.0118349900000000, -0.0167568900000000, 0.0063409600000000 ] - [ -0.0116064800000000, 0.0170008100000000, 0.0066163000000000 ] - [ -0.0120095200000000, 0.0170804100000000, 0.0068841900000000 ] - [ -0.0119128500000000, 0.0166122700000000, 0.0062481600000000 ] - [ -0.0116773800000000, 0.0172239100000000, 0.0071547300000000 ] - [ 0.0042613600000000, -0.0179047700000000, 0.0058498000000000 ] - [ 0.0045516700000000, -0.0181675500000000, 0.0052481300000000 ] - [ 0.0044570300000000, -0.0178408300000000, 0.0060705100000000 ] - [ 0.0041966800000000, -0.0182897800000000, 0.0063993900000000 ] - [ -0.0030497700000000, 0.0183065900000000, 0.0070546300000000 ] - [ -0.0043414500000000, 0.0182786200000000, 0.0058856300000000 ] - [ -0.0053328200000000, 0.0199499400000000, 0.0081931100000000 ] - [ -0.0043168500000000, 0.0175516400000000, 0.0059850300000000 ] - [ -0.0045516700000000, -0.0181675500000000, 0.0052481300000000 ] - [ -0.0042613600000000, -0.0179047700000000, 0.0058498000000000 ] - [ -0.0041966800000000, -0.0182897800000000, 0.0063993900000000 ] - [ -0.0044570300000000, -0.0178408300000000, 0.0060705100000000 ] - [ 0.0043414500000000, 0.0182786200000000, 0.0058856300000000 ] - [ 0.0030497700000000, 0.0183065900000000, 0.0070546300000000 ] - [ 0.0043168500000000, 0.0175516400000000, 0.0059850300000000 ] - [ 0.0053328200000000, 0.0199499400000000, 0.0081931100000000 ] - [ 0.0002368900000000, 0.0260808100000000, 0.0130389700000000 ] - [ -0.0002368900000000, 0.0260808100000000, 0.0130389700000000 ] - [ -0.0000029300000000, 0.0262178000000000, 0.0132086500000000 ] - [ 0.0000029300000000, 0.0262178000000000, 0.0132086500000000 ] - [ 0.0004977500000000, -0.0257731100000000, 0.0129740600000000 ] - [ -0.0004977500000000, -0.0257731100000000, 0.0129740600000000 ] - [ -0.0006541300000000, -0.0258683000000000, 0.0123034900000000 ] - [ 0.0006541300000000, -0.0258683000000000, 0.0123034900000000 ] - [ -0.0003777400000000, -0.0065758000000000, 0.0225607900000000 ] - [ 0.0003777400000000, -0.0065758000000000, 0.0225607900000000 ] - [ 0.0000576800000000, -0.0067717900000000, 0.0223361100000000 ] - [ -0.0000576800000000, -0.0067717900000000, 0.0223361100000000 ] - [ -0.0004230600000000, 0.0071695500000000, 0.0225782000000000 ] - [ 0.0004230600000000, 0.0071695500000000, 0.0225782000000000 ] - [ 0.0002968700000000, 0.0066200300000000, 0.0225676400000000 ] - [ -0.0002968700000000, 0.0066200300000000, 0.0225676400000000 ] - [ 0.0002841300000000, -0.0139190200000000, -0.0190365100000000 ] - [ -0.0002841300000000, -0.0139190200000000, -0.0190365100000000 ] - [ -0.0005533500000000, -0.0141064800000000, -0.0186637400000000 ] - [ 0.0005533500000000, -0.0141064800000000, -0.0186637400000000 ] - [ 0.0003170100000000, 0.0145550600000000, -0.0188193700000000 ] - [ -0.0003170100000000, 0.0145550600000000, -0.0188193700000000 ] - [ -0.0002824900000000, 0.0137275100000000, -0.0188412800000000 ] - [ 0.0002824900000000, 0.0137275100000000, -0.0188412800000000 ] - [ 0.0000000000000000, 0.0239499500000000, -0.0126373700000000 ] - [ 0.0000000000000000, 0.0155061000000000, -0.0207470300000000 ] - [ 0.0000000000000000, 0.0155217600000000, -0.0200756700000000 ] - [ 0.0000000000000000, 0.0150439200000000, -0.0206387700000000 ] - [ 0.0000000000000000, -0.0168070000000000, -0.0197621000000000 ] - [ 0.0000000000000000, -0.0151603000000000, -0.0207806100000000 ] - [ 0.0000000000000000, -0.0148277600000000, -0.0207882100000000 ] - [ 0.0000000000000000, -0.0149714600000000, -0.0206037300000000 ] - [ 0.0000000000000000, -0.0272638400000000, -0.0626230400000000 ] - [ 0.0000000000000000, 0.0002155300000000, -0.0605692100000000 ] - [ 0.0000000000000000, 0.0020760100000000, -0.0604714500000000 ] - [ 0.0000000000000000, 0.0013940400000000, -0.0605670400000000 ] - [ 0.0000000000000000, 0.0004273200000000, -0.0605803500000000 ] - [ 0.0000000000000000, -0.0005050800000000, -0.0605070500000000 ] - [ 0.0000000000000000, -0.0019813800000000, -0.0604623200000000 ] - [ 0.0000000000000000, -0.0013949100000000, -0.0605260400000000 ] - [ 0.0001826300000000, -0.0035168500000000, 0.0155744200000000 ] - [ -0.0001826300000000, -0.0035168500000000, 0.0155744200000000 ] - [ -0.0012346500000000, -0.0042266100000000, 0.0150290800000000 ] - [ 0.0012346500000000, -0.0042266100000000, 0.0150290800000000 ] - [ 0.0002751300000000, 0.0034904200000000, 0.0153247400000000 ] - [ -0.0002751300000000, 0.0034904200000000, 0.0153247400000000 ] - [ -0.0000670600000000, 0.0044649600000000, 0.0157730900000000 ] - [ 0.0000670600000000, 0.0044649600000000, 0.0157730900000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0261140700000000, -0.0096956900000000 ] - [ 0.0000000000000000, 0.0243470500000000, -0.0105221300000000 ] - [ 0.0000000000000000, 0.0249120800000000, -0.0096620500000000 ] - [ 0.0000000000000000, 0.0243382900000000, -0.0103210700000000 ] - [ 0.0000000000000000, -0.0250936900000000, -0.0097360800000000 ] - [ 0.0000000000000000, -0.0242472500000000, -0.0104270500000000 ] - [ 0.0000000000000000, -0.0259737200000000, -0.0090633500000000 ] - [ 0.0000000000000000, -0.0242106100000000, -0.0103534500000000 ] - [ 0.0000000000000000, -0.0518391300000000, 0.0434661800000000 ] - [ 0.0000000000000000, -0.0369302100000000, 0.0347916700000000 ] - [ 0.0000000000000000, -0.0374173800000000, 0.0347579800000000 ] - [ 0.0000000000000000, -0.0373133700000000, 0.0346124500000000 ] - [ 0.0000000000000000, 0.0375927800000000, 0.0353239000000000 ] - [ 0.0000000000000000, 0.0370836100000000, 0.0345879500000000 ] - [ 0.0000000000000000, 0.0377894800000000, 0.0357098200000000 ] - [ 0.0000000000000000, 0.0371621800000000, 0.0346612600000000 ] - [ -0.0117975200000000, -0.0164544700000000, 0.0062256200000000 ] - [ -0.0103828500000000, -0.0154683900000000, 0.0056258500000000 ] - [ -0.0116769200000000, -0.0169718400000000, 0.0064838200000000 ] - [ -0.0114498700000000, -0.0170130400000000, 0.0061299000000000 ] - [ 0.0115093900000000, 0.0166568300000000, 0.0059322700000000 ] - [ 0.0119028900000000, 0.0167250500000000, 0.0062086200000000 ] - [ 0.0118416400000000, 0.0165176400000000, 0.0056558100000000 ] - [ 0.0116006900000000, 0.0171151800000000, 0.0065757000000000 ] - [ 0.0103828500000000, -0.0154683900000000, 0.0056258500000000 ] - [ 0.0117975200000000, -0.0164544700000000, 0.0062256200000000 ] - [ 0.0114498700000000, -0.0170130400000000, 0.0061299000000000 ] - [ 0.0116769200000000, -0.0169718400000000, 0.0064838200000000 ] - [ -0.0119028900000000, 0.0167250500000000, 0.0062086200000000 ] - [ -0.0115093900000000, 0.0166568300000000, 0.0059322700000000 ] - [ -0.0116006900000000, 0.0171151800000000, 0.0065757000000000 ] - [ -0.0118416400000000, 0.0165176400000000, 0.0056558100000000 ] - [ 0.0044980900000000, -0.0177653200000000, 0.0060608000000000 ] - [ 0.0042132300000000, -0.0175027900000000, 0.0066551400000000 ] - [ 0.0043018800000000, -0.0178300200000000, 0.0058386200000000 ] - [ 0.0045643900000000, -0.0173784400000000, 0.0055048600000000 ] - [ -0.0057180400000000, 0.0173711000000000, 0.0048518500000000 ] - [ -0.0044177200000000, 0.0173964800000000, 0.0060205800000000 ] - [ -0.0033887300000000, 0.0156668400000000, 0.0036749900000000 ] - [ -0.0044426800000000, 0.0181205600000000, 0.0059250500000000 ] - [ -0.0042132300000000, -0.0175027900000000, 0.0066551400000000 ] - [ -0.0044980900000000, -0.0177653200000000, 0.0060608000000000 ] - [ -0.0045643900000000, -0.0173784400000000, 0.0055048600000000 ] - [ -0.0043018800000000, -0.0178300200000000, 0.0058386200000000 ] - [ 0.0044177200000000, 0.0173964800000000, 0.0060205800000000 ] - [ 0.0057180400000000, 0.0173711000000000, 0.0048518500000000 ] - [ 0.0044426800000000, 0.0181205600000000, 0.0059250500000000 ] - [ 0.0033887300000000, 0.0156668400000000, 0.0036749900000000 ] - [ -0.0002355700000000, 0.0261739300000000, 0.0134482800000000 ] - [ 0.0002355700000000, 0.0261739300000000, 0.0134482800000000 ] - [ 0.0000037500000000, 0.0260358800000000, 0.0132802200000000 ] - [ -0.0000037500000000, 0.0260358800000000, 0.0132802200000000 ] - [ -0.0004911800000000, -0.0264848300000000, 0.0135195100000000 ] - [ 0.0004911800000000, -0.0264848300000000, 0.0135195100000000 ] - [ 0.0006623300000000, -0.0263931400000000, 0.0141929600000000 ] - [ -0.0006623300000000, -0.0263931400000000, 0.0141929600000000 ] - [ 0.0003764300000000, -0.0065895300000000, 0.0224730800000000 ] - [ -0.0003764300000000, -0.0065895300000000, 0.0224730800000000 ] - [ -0.0000593300000000, -0.0063897900000000, 0.0227008200000000 ] - [ 0.0000593300000000, -0.0063897900000000, 0.0227008200000000 ] - [ 0.0004280100000000, 0.0060051100000000, 0.0224581400000000 ] - [ -0.0004280100000000, 0.0060051100000000, 0.0224581400000000 ] - [ -0.0002993800000000, 0.0065411400000000, 0.0224670600000000 ] - [ 0.0002993800000000, 0.0065411400000000, 0.0224670600000000 ] - [ -0.0002863100000000, -0.0137450000000000, -0.0188119500000000 ] - [ 0.0002863100000000, -0.0137450000000000, -0.0188119500000000 ] - [ 0.0005573300000000, -0.0135729600000000, -0.0191846100000000 ] - [ -0.0005573300000000, -0.0135729600000000, -0.0191846100000000 ] - [ -0.0003146900000000, 0.0131138400000000, -0.0190428500000000 ] - [ 0.0003146900000000, 0.0131138400000000, -0.0190428500000000 ] - [ 0.0002854800000000, 0.0139415600000000, -0.0190124700000000 ] - [ -0.0002854800000000, 0.0139415600000000, -0.0190124700000000 ] - [ 0.0000000000000000, 0.0064067700000000, -0.0286083700000000 ] - [ 0.0000000000000000, 0.0146381800000000, -0.0206737400000000 ] - [ 0.0000000000000000, 0.0146193200000000, -0.0213456000000000 ] - [ 0.0000000000000000, 0.0151022200000000, -0.0207805200000000 ] - [ 0.0000000000000000, -0.0133372900000000, -0.0216438700000000 ] - [ 0.0000000000000000, -0.0149831800000000, -0.0206402900000000 ] - [ 0.0000000000000000, -0.0153191900000000, -0.0206233500000000 ] - [ 0.0000000000000000, -0.0151770200000000, -0.0208144400000000 ] - [ 0.0000000000000000, 0.0286900600000000, -0.0583193100000000 ] - [ 0.0000000000000000, 0.0017262900000000, -0.0605066600000000 ] - [ 0.0000000000000000, -0.0001450100000000, -0.0606044500000000 ] - [ 0.0000000000000000, 0.0005400800000000, -0.0605088800000000 ] - [ 0.0000000000000000, -0.0023716800000000, -0.0604933700000000 ] - [ 0.0000000000000000, -0.0014317900000000, -0.0605690100000000 ] - [ 0.0000000000000000, 0.0000480000000000, -0.0606142500000000 ] - [ 0.0000000000000000, -0.0005409400000000, -0.0605501600000000 ] - [ -0.0001833900000000, -0.0044732800000000, 0.0155328100000000 ] - [ 0.0001833900000000, -0.0044732800000000, 0.0155328100000000 ] - [ 0.0012400700000000, -0.0037538500000000, 0.0160779700000000 ] - [ -0.0012400700000000, -0.0037538500000000, 0.0160779700000000 ] - [ -0.0002746800000000, 0.0044964200000000, 0.0157826400000000 ] - [ 0.0002746800000000, 0.0044964200000000, 0.0157826400000000 ] - [ 0.0000664800000000, 0.0035196600000000, 0.0153318900000000 ] - [ -0.0000664800000000, 0.0035196600000000, 0.0153318900000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0243626200000000, -0.0103194700000000 ] - [ 0.0000000000000000, 0.0242838100000000, -0.0104183400000000 ] - [ 0.0000000000000000, 0.0237013200000000, -0.0105288700000000 ] - [ 0.0000000000000000, 0.0242226100000000, -0.0103930700000000 ] - [ 0.0000000000000000, -0.0233652300000000, -0.0107767200000000 ] - [ 0.0000000000000000, -0.0243400800000000, -0.0104478000000000 ] - [ 0.0000000000000000, -0.0258284900000000, -0.0088594000000000 ] - [ 0.0000000000000000, -0.0242230500000000, -0.0104543800000000 ] - [ 0.0000000000000000, -0.0455475400000000, 0.0405066900000000 ] - [ 0.0000000000000000, -0.0369546900000000, 0.0344570100000000 ] - [ 0.0000000000000000, -0.0374719300000000, 0.0342577300000000 ] - [ 0.0000000000000000, -0.0370576000000000, 0.0346057300000000 ] - [ 0.0000000000000000, 0.0363378600000000, 0.0337815000000000 ] - [ 0.0000000000000000, 0.0371465200000000, 0.0346391000000000 ] - [ 0.0000000000000000, 0.0373376600000000, 0.0353224100000000 ] - [ 0.0000000000000000, 0.0370558900000000, 0.0347040200000000 ] - [ -0.0117621300000000, -0.0168172900000000, 0.0067636200000000 ] - [ -0.0125173500000000, -0.0167670600000000, 0.0073011900000000 ] - [ -0.0117697000000000, -0.0167675800000000, 0.0063568700000000 ] - [ -0.0117496800000000, -0.0166830200000000, 0.0063859700000000 ] - [ 0.0118079500000000, 0.0170056100000000, 0.0064627100000000 ] - [ 0.0117850400000000, 0.0169000400000000, 0.0064020300000000 ] - [ 0.0115882400000000, 0.0182328300000000, 0.0064437500000000 ] - [ 0.0118062400000000, 0.0168644300000000, 0.0062840400000000 ] - [ 0.0125173500000000, -0.0167670600000000, 0.0073011900000000 ] - [ 0.0117621300000000, -0.0168172900000000, 0.0067636200000000 ] - [ 0.0117496800000000, -0.0166830200000000, 0.0063859700000000 ] - [ 0.0117697000000000, -0.0167675800000000, 0.0063568700000000 ] - [ -0.0117850400000000, 0.0169000400000000, 0.0064020300000000 ] - [ -0.0118079500000000, 0.0170056100000000, 0.0064627100000000 ] - [ -0.0118062400000000, 0.0168644300000000, 0.0062840400000000 ] - [ -0.0115882400000000, 0.0182328300000000, 0.0064437500000000 ] - [ 0.0045290200000000, -0.0178854200000000, 0.0060881800000000 ] - [ 0.0046440500000000, -0.0182604600000000, 0.0062386100000000 ] - [ 0.0044645900000000, -0.0177818000000000, 0.0059344400000000 ] - [ 0.0044019400000000, -0.0176135700000000, 0.0059300100000000 ] - [ -0.0050955800000000, 0.0176449400000000, 0.0050217600000000 ] - [ -0.0043256100000000, 0.0176384000000000, 0.0060440900000000 ] - [ -0.0052155600000000, 0.0186861100000000, 0.0059222300000000 ] - [ -0.0043648700000000, 0.0178262400000000, 0.0059110400000000 ] - [ -0.0046440500000000, -0.0182604600000000, 0.0062386100000000 ] - [ -0.0045290200000000, -0.0178854200000000, 0.0060881800000000 ] - [ -0.0044019400000000, -0.0176135700000000, 0.0059300100000000 ] - [ -0.0044645900000000, -0.0177818000000000, 0.0059344400000000 ] - [ 0.0043256100000000, 0.0176384000000000, 0.0060440900000000 ] - [ 0.0050955800000000, 0.0176449400000000, 0.0050217600000000 ] - [ 0.0043648700000000, 0.0178262400000000, 0.0059110400000000 ] - [ 0.0052155600000000, 0.0186861100000000, 0.0059222300000000 ] - [ 0.0002509200000000, 0.0263289700000000, 0.0130924000000000 ] - [ -0.0002509200000000, 0.0263289700000000, 0.0130924000000000 ] - [ 0.0000180700000000, 0.0262230900000000, 0.0132265700000000 ] - [ -0.0000180700000000, 0.0262230900000000, 0.0132265700000000 ] - [ -0.0003485700000000, -0.0257399100000000, 0.0128689900000000 ] - [ 0.0003485700000000, -0.0257399100000000, 0.0128689900000000 ] - [ -0.0001603300000000, -0.0260568800000000, 0.0135352300000000 ] - [ 0.0001603300000000, -0.0260568800000000, 0.0135352300000000 ] - [ -0.0000024100000000, -0.0066244700000000, 0.0223104100000000 ] - [ 0.0000024100000000, -0.0066244700000000, 0.0223104100000000 ] - [ -0.0001212800000000, -0.0064787100000000, 0.0224032600000000 ] - [ 0.0001212800000000, -0.0064787100000000, 0.0224032600000000 ] - [ -0.0000032400000000, 0.0066064000000000, 0.0236918000000000 ] - [ 0.0000032400000000, 0.0066064000000000, 0.0236918000000000 ] - [ -0.0000565700000000, 0.0066441700000000, 0.0224919800000000 ] - [ 0.0000565700000000, 0.0066441700000000, 0.0224919800000000 ] - [ -0.0000914200000000, -0.0137659200000000, -0.0186869000000000 ] - [ 0.0000914200000000, -0.0137659200000000, -0.0186869000000000 ] - [ -0.0004423300000000, -0.0142138800000000, -0.0184282500000000 ] - [ 0.0004423300000000, -0.0142138800000000, -0.0184282500000000 ] - [ 0.0004679700000000, 0.0138134600000000, -0.0193426700000000 ] - [ -0.0004679700000000, 0.0138134600000000, -0.0193426700000000 ] - [ 0.0001502500000000, 0.0137684200000000, -0.0190593200000000 ] - [ -0.0001502500000000, 0.0137684200000000, -0.0190593200000000 ] - [ 0.0000000000000000, 0.0237227200000000, -0.0129498400000000 ] - [ 0.0000000000000000, 0.0151714900000000, -0.0208936500000000 ] - [ 0.0000000000000000, 0.0145345800000000, -0.0213560400000000 ] - [ 0.0000000000000000, 0.0149833000000000, -0.0208114200000000 ] - [ 0.0000000000000000, -0.0150856300000000, -0.0205537300000000 ] - [ 0.0000000000000000, -0.0151712000000000, -0.0206229100000000 ] - [ 0.0000000000000000, -0.0152926000000000, -0.0203053500000000 ] - [ 0.0000000000000000, -0.0149301200000000, -0.0205164800000000 ] - [ 0.0000000000000000, -0.0013501000000000, -0.0786030400000000 ] - [ 0.0000000000000000, 0.0009387300000000, -0.0606206900000000 ] - [ 0.0000000000000000, 0.0010351000000000, -0.0608312200000000 ] - [ 0.0000000000000000, 0.0009399600000000, -0.0606115200000000 ] - [ 0.0000000000000000, -0.0009275100000000, -0.0604175600000000 ] - [ 0.0000000000000000, -0.0009977500000000, -0.0604750600000000 ] - [ 0.0000000000000000, -0.0010445300000000, -0.0600008700000000 ] - [ 0.0000000000000000, -0.0009809500000000, -0.0604976800000000 ] - [ 0.0000719700000000, -0.0039184100000000, 0.0154299500000000 ] - [ -0.0000719700000000, -0.0039184100000000, 0.0154299500000000 ] - [ 0.0007638200000000, -0.0043706500000000, 0.0156995000000000 ] - [ -0.0007638200000000, -0.0043706500000000, 0.0156995000000000 ] - [ -0.0001583800000000, 0.0038637700000000, 0.0157713500000000 ] - [ 0.0001583800000000, 0.0038637700000000, 0.0157713500000000 ] - [ 0.0000702000000000, 0.0040955300000000, 0.0155006300000000 ] - [ -0.0000702000000000, 0.0040955300000000, 0.0155006300000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0242120200000000, -0.0104912100000000 ] - [ 0.0000000000000000, 0.0242813100000000, -0.0103889800000000 ] - [ 0.0000000000000000, 0.0248685400000000, -0.0102858100000000 ] - [ 0.0000000000000000, 0.0243421300000000, -0.0104150300000000 ] - [ 0.0000000000000000, -0.0252031100000000, -0.0100149000000000 ] - [ 0.0000000000000000, -0.0242257000000000, -0.0103600000000000 ] - [ 0.0000000000000000, -0.0227754000000000, -0.0119140600000000 ] - [ 0.0000000000000000, -0.0243418500000000, -0.0103529800000000 ] - [ 0.0000000000000000, -0.0284873600000000, 0.0285385500000000 ] - [ 0.0000000000000000, -0.0372054100000000, 0.0345976100000000 ] - [ 0.0000000000000000, -0.0366785400000000, 0.0347996200000000 ] - [ 0.0000000000000000, -0.0371014200000000, 0.0344462400000000 ] - [ 0.0000000000000000, 0.0378267200000000, 0.0352856600000000 ] - [ 0.0000000000000000, 0.0370123600000000, 0.0344164200000000 ] - [ 0.0000000000000000, 0.0368215900000000, 0.0337354000000000 ] - [ 0.0000000000000000, 0.0371033200000000, 0.0343511000000000 ] - [ -0.0117505700000000, -0.0169106300000000, 0.0060598500000000 ] - [ -0.0109975400000000, -0.0169480000000000, 0.0055365200000000 ] - [ -0.0117428000000000, -0.0169593100000000, 0.0064644300000000 ] - [ -0.0117643400000000, -0.0170435100000000, 0.0064394100000000 ] - [ 0.0117063500000000, 0.0167197100000000, 0.0063608200000000 ] - [ 0.0117278600000000, 0.0168268800000000, 0.0064202700000000 ] - [ 0.0119478200000000, 0.0154637200000000, 0.0063588400000000 ] - [ 0.0117064400000000, 0.0168626100000000, 0.0065405300000000 ] - [ 0.0109975400000000, -0.0169480000000000, 0.0055365200000000 ] - [ 0.0117505700000000, -0.0169106300000000, 0.0060598500000000 ] - [ 0.0117643400000000, -0.0170435100000000, 0.0064394100000000 ] - [ 0.0117428000000000, -0.0169593100000000, 0.0064644300000000 ] - [ -0.0117278600000000, 0.0168268800000000, 0.0064202700000000 ] - [ -0.0117063500000000, 0.0167197100000000, 0.0063608200000000 ] - [ -0.0117064400000000, 0.0168626100000000, 0.0065405300000000 ] - [ -0.0119478200000000, 0.0154637200000000, 0.0063588400000000 ] - [ 0.0042298000000000, -0.0177830200000000, 0.0058214600000000 ] - [ 0.0041192800000000, -0.0174038200000000, 0.0056783600000000 ] - [ 0.0042946100000000, -0.0178871800000000, 0.0059747400000000 ] - [ 0.0043563200000000, -0.0180568900000000, 0.0059788200000000 ] - [ -0.0036651800000000, 0.0180252200000000, 0.0068867200000000 ] - [ -0.0044341300000000, 0.0180319800000000, 0.0058643400000000 ] - [ -0.0035378200000000, 0.0169863500000000, 0.0060039300000000 ] - [ -0.0043924900000000, 0.0178427100000000, 0.0059987000000000 ] - [ -0.0041192800000000, -0.0174038200000000, 0.0056783600000000 ] - [ -0.0042298000000000, -0.0177830200000000, 0.0058214600000000 ] - [ -0.0043563200000000, -0.0180568900000000, 0.0059788200000000 ] - [ -0.0042946100000000, -0.0178871800000000, 0.0059747400000000 ] - [ 0.0044341300000000, 0.0180319800000000, 0.0058643400000000 ] - [ 0.0036651800000000, 0.0180252200000000, 0.0068867200000000 ] - [ 0.0043924900000000, 0.0178427100000000, 0.0059987000000000 ] - [ 0.0035378200000000, 0.0169863500000000, 0.0060039300000000 ] - [ -0.0002495400000000, 0.0259226200000000, 0.0133936100000000 ] - [ 0.0002495400000000, 0.0259226200000000, 0.0133936100000000 ] - [ -0.0000169800000000, 0.0260319100000000, 0.0132623300000000 ] - [ 0.0000169800000000, 0.0260319100000000, 0.0132623300000000 ] - [ 0.0003499600000000, -0.0265155900000000, 0.0136224400000000 ] - [ -0.0003499600000000, -0.0265155900000000, 0.0136224400000000 ] - [ 0.0001612200000000, -0.0261951700000000, 0.0129444200000000 ] - [ -0.0001612200000000, -0.0261951700000000, 0.0129444200000000 ] - [ 0.0000001200000000, -0.0065396200000000, 0.0227227200000000 ] - [ -0.0000001200000000, -0.0065396200000000, 0.0227227200000000 ] - [ 0.0001219200000000, -0.0066856500000000, 0.0226298800000000 ] - [ -0.0001219200000000, -0.0066856500000000, 0.0226298800000000 ] - [ -0.0000030600000000, 0.0065526800000000, 0.0213410900000000 ] - [ 0.0000030600000000, 0.0065526800000000, 0.0213410900000000 ] - [ 0.0000573800000000, 0.0065190700000000, 0.0225435600000000 ] - [ -0.0000573800000000, 0.0065190700000000, 0.0225435600000000 ] - [ 0.0000912000000000, -0.0139013600000000, -0.0191627300000000 ] - [ -0.0000912000000000, -0.0139013600000000, -0.0191627300000000 ] - [ 0.0004462100000000, -0.0134544100000000, -0.0194272300000000 ] - [ -0.0004462100000000, -0.0134544100000000, -0.0194272300000000 ] - [ -0.0004694800000000, 0.0138525000000000, -0.0185153900000000 ] - [ 0.0004694800000000, 0.0138525000000000, -0.0185153900000000 ] - [ -0.0001495700000000, 0.0138992200000000, -0.0187947100000000 ] - [ 0.0001495700000000, 0.0138992200000000, -0.0187947100000000 ] - [ 0.0000000000000000, 0.0066669300000000, -0.0283584600000000 ] - [ 0.0000000000000000, 0.0149748100000000, -0.0205282000000000 ] - [ 0.0000000000000000, 0.0156046000000000, -0.0200674000000000 ] - [ 0.0000000000000000, 0.0151628600000000, -0.0206080100000000 ] - [ 0.0000000000000000, -0.0150506300000000, -0.0208749000000000 ] - [ 0.0000000000000000, -0.0149745200000000, -0.0207967800000000 ] - [ 0.0000000000000000, -0.0148540300000000, -0.0211189500000000 ] - [ 0.0000000000000000, -0.0152180300000000, -0.0209041500000000 ] - [ 0.0000000000000000, 0.0029673600000000, -0.0425407900000000 ] - [ 0.0000000000000000, 0.0010011200000000, -0.0604559800000000 ] - [ 0.0000000000000000, 0.0009011000000000, -0.0602449600000000 ] - [ 0.0000000000000000, 0.0009980100000000, -0.0604657800000000 ] - [ 0.0000000000000000, -0.0010141900000000, -0.0606522600000000 ] - [ 0.0000000000000000, -0.0009354200000000, -0.0606019100000000 ] - [ 0.0000000000000000, -0.0008923000000000, -0.0610776700000000 ] - [ 0.0000000000000000, -0.0009565200000000, -0.0605793600000000 ] - [ -0.0000727800000000, -0.0040671400000000, 0.0156755300000000 ] - [ 0.0000727800000000, -0.0040671400000000, 0.0156755300000000 ] - [ -0.0007581700000000, -0.0036171200000000, 0.0154015300000000 ] - [ 0.0007581700000000, -0.0036171200000000, 0.0154015300000000 ] - [ 0.0001603200000000, 0.0041248800000000, 0.0153333300000000 ] - [ -0.0001603200000000, 0.0041248800000000, 0.0153333300000000 ] - [ -0.0000713200000000, 0.0038911600000000, 0.0156058600000000 ] - [ 0.0000713200000000, 0.0038911600000000, 0.0156058600000000 ]- atom: 89 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002901600000000, 0.0241922300000000, -0.0106474600000000 ] - [ -0.0002880100000000, 0.0243721900000000, -0.0101611200000000 ] - [ 0.0000006300000000, 0.0242565800000000, -0.0103492700000000 ] - [ 0.0000009100000000, 0.0243087500000000, -0.0104581900000000 ] - [ 0.0015047000000000, -0.0245448700000000, -0.0101222500000000 ] - [ 0.0016419700000000, -0.0240666100000000, -0.0106631100000000 ] - [ -0.0001547900000000, -0.0240976000000000, -0.0102623800000000 ] - [ -0.0001550700000000, -0.0244662500000000, -0.0105438200000000 ] - [ 0.0005333800000000, -0.0368037800000000, 0.0344660900000000 ] - [ 0.0005301600000000, -0.0373546500000000, 0.0345868800000000 ] - [ 0.0000758200000000, -0.0369029800000000, 0.0345364800000000 ] - [ 0.0000747000000000, -0.0372590500000000, 0.0345176300000000 ] - [ -0.0009129800000000, 0.0376348000000000, 0.0317314900000000 ] - [ -0.0009201100000000, 0.0365256400000000, 0.0373468900000000 ] - [ -0.0000017800000000, 0.0372659600000000, 0.0345011600000000 ] - [ -0.0000016000000000, 0.0368937200000000, 0.0345534600000000 ] - [ -0.0111403900000000, -0.0173975100000000, 0.0060917900000000 ] - [ -0.0122736200000000, -0.0173462800000000, 0.0071020800000000 ] - [ -0.0114985100000000, -0.0162180200000000, 0.0062962800000000 ] - [ -0.0118093200000000, -0.0168847300000000, 0.0064219500000000 ] - [ 0.0117760900000000, 0.0162202400000000, 0.0064186000000000 ] - [ 0.0117703000000000, 0.0169549400000000, 0.0064710300000000 ] - [ 0.0117215400000000, 0.0168934800000000, 0.0064532200000000 ] - [ 0.0117347700000000, 0.0167894500000000, 0.0064227200000000 ] - [ 0.0123652500000000, -0.0163362400000000, 0.0067233700000000 ] - [ 0.0112406700000000, -0.0163791300000000, 0.0057226600000000 ] - [ 0.0120088500000000, -0.0175044200000000, 0.0065304500000000 ] - [ 0.0117031700000000, -0.0168425100000000, 0.0064012400000000 ] - [ -0.0117364000000000, 0.0175109300000000, 0.0064098700000000 ] - [ -0.0117423400000000, 0.0167734700000000, 0.0063540800000000 ] - [ -0.0117893300000000, 0.0168350100000000, 0.0063713500000000 ] - [ -0.0117779000000000, 0.0169363400000000, 0.0064024800000000 ] - [ 0.0048343900000000, -0.0176109000000000, 0.0063530600000000 ] - [ 0.0039429200000000, -0.0187118800000000, 0.0061787100000000 ] - [ 0.0044049800000000, -0.0177887800000000, 0.0064531100000000 ] - [ 0.0043747400000000, -0.0178152100000000, 0.0059421100000000 ] - [ -0.0044931600000000, 0.0189166400000000, 0.0074242000000000 ] - [ -0.0044178600000000, 0.0177782600000000, 0.0058590100000000 ] - [ -0.0044383200000000, 0.0179042800000000, 0.0058334400000000 ] - [ -0.0043819900000000, 0.0178342100000000, 0.0059781800000000 ] - [ -0.0039272200000000, -0.0180499800000000, 0.0055645800000000 ] - [ -0.0048135100000000, -0.0169569200000000, 0.0057290200000000 ] - [ -0.0043543000000000, -0.0178795300000000, 0.0054565600000000 ] - [ -0.0043842100000000, -0.0178535900000000, 0.0059680300000000 ] - [ 0.0042771700000000, 0.0167380800000000, 0.0044752000000000 ] - [ 0.0043419600000000, 0.0178906000000000, 0.0060505900000000 ] - [ 0.0043183200000000, 0.0177659900000000, 0.0060749700000000 ] - [ 0.0043771100000000, 0.0178353200000000, 0.0059327300000000 ] - [ 0.0000457700000000, 0.0261419000000000, 0.0132146400000000 ] - [ 0.0005620300000000, 0.0261280200000000, 0.0132450100000000 ] - [ -0.0001377200000000, 0.0261267300000000, 0.0132437300000000 ] - [ 0.0000403100000000, 0.0261262300000000, 0.0132445200000000 ] - [ -0.0001530400000000, -0.0261219500000000, 0.0132509900000000 ] - [ 0.0000822800000000, -0.0261262900000000, 0.0132446300000000 ] - [ -0.0001607500000000, -0.0261268800000000, 0.0132503100000000 ] - [ 0.0000761900000000, -0.0261267000000000, 0.0132439200000000 ] - [ 0.0002915200000000, -0.0065879000000000, 0.0225175600000000 ] - [ -0.0001283700000000, -0.0065817700000000, 0.0225177500000000 ] - [ 0.0002218400000000, -0.0065819100000000, 0.0225186300000000 ] - [ 0.0000500700000000, -0.0065820200000000, 0.0225182500000000 ] - [ 0.0001943300000000, 0.0065756400000000, 0.0225188900000000 ] - [ -0.0002184200000000, 0.0065817400000000, 0.0225176000000000 ] - [ -0.0003639300000000, 0.0065703600000000, 0.0225204800000000 ] - [ -0.0003343700000000, 0.0065811500000000, 0.0225172300000000 ] - [ -0.0005055800000000, -0.0138324600000000, -0.0189221900000000 ] - [ 0.0001974600000000, -0.0138340000000000, -0.0189242100000000 ] - [ -0.0000643000000000, -0.0138329800000000, -0.0189240700000000 ] - [ 0.0000858700000000, -0.0138337300000000, -0.0189244400000000 ] - [ -0.0000033300000000, 0.0138613400000000, -0.0189317800000000 ] - [ 0.0007745100000000, 0.0138339100000000, -0.0189272500000000 ] - [ -0.0001914200000000, 0.0138304400000000, -0.0189287200000000 ] - [ 0.0000532000000000, 0.0138333300000000, -0.0189257200000000 ] - [ -0.0011006700000000, 0.0175702100000000, -0.0203381500000000 ] - [ -0.0011068500000000, 0.0125601100000000, -0.0210875700000000 ] - [ 0.0002985700000000, 0.0150823700000000, -0.0206106200000000 ] - [ 0.0002957800000000, 0.0150634500000000, -0.0208054900000000 ] - [ 0.0000031000000000, -0.0149991400000000, -0.0209552100000000 ] - [ 0.0000021200000000, -0.0151496700000000, -0.0204631000000000 ] - [ 0.0000424800000000, -0.0149204800000000, -0.0207694300000000 ] - [ 0.0000416100000000, -0.0152253000000000, -0.0206497600000000 ] - [ 0.0000263200000000, 0.0011508000000000, -0.0604661900000000 ] - [ 0.0000253400000000, 0.0007848100000000, -0.0606110300000000 ] - [ 0.0010007900000000, -0.0002599100000000, -0.0597833700000000 ] - [ 0.0010115500000000, 0.0022148500000000, -0.0613053200000000 ] - [ 0.0000385200000000, -0.0012424000000000, -0.0606966500000000 ] - [ 0.0000375700000000, -0.0006925000000000, -0.0603778900000000 ] - [ -0.0002528700000000, -0.0009022900000000, -0.0604671800000000 ] - [ -0.0002541400000000, -0.0010358200000000, -0.0606086500000000 ] - [ -0.0041610800000000, -0.0039726800000000, 0.0155488500000000 ] - [ 0.0015772200000000, -0.0039915300000000, 0.0155516300000000 ] - [ -0.0000749100000000, -0.0039929400000000, 0.0155528600000000 ] - [ 0.0001599600000000, -0.0039935100000000, 0.0155532700000000 ] - [ -0.0001333400000000, 0.0039935900000000, 0.0155534700000000 ] - [ 0.0003085800000000, 0.0039930900000000, 0.0155534900000000 ] - [ -0.0000816100000000, 0.0039935500000000, 0.0155537000000000 ] - [ 0.0000302000000000, 0.0039934600000000, 0.0155534000000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000626900000000, 0.0243585700000000, -0.0102926100000000 ] - [ -0.0000626900000000, 0.0243585700000000, -0.0102926100000000 ] - [ 0.0000130400000000, 0.0242480400000000, -0.0103939200000000 ] - [ -0.0000130400000000, 0.0242480400000000, -0.0103939200000000 ] - [ -0.0002628600000000, -0.0233864000000000, -0.0101166000000000 ] - [ 0.0002628600000000, -0.0233864000000000, -0.0101166000000000 ] - [ 0.0004057600000000, -0.0247201500000000, -0.0105249400000000 ] - [ -0.0004057600000000, -0.0247201500000000, -0.0105249400000000 ] - [ -0.0000794200000000, -0.0370412600000000, 0.0347709900000000 ] - [ 0.0000794200000000, -0.0370412600000000, 0.0347709900000000 ] - [ 0.0000298000000000, -0.0370769000000000, 0.0343874600000000 ] - [ -0.0000298000000000, -0.0370769000000000, 0.0343874600000000 ] - [ -0.0001645700000000, 0.0370604000000000, 0.0340500500000000 ] - [ 0.0001645700000000, 0.0370604000000000, 0.0340500500000000 ] - [ 0.0000137400000000, 0.0367443000000000, 0.0346172000000000 ] - [ -0.0000137400000000, 0.0367443000000000, 0.0346172000000000 ] - [ -0.0124656700000000, -0.0181107500000000, 0.0053401100000000 ] - [ -0.0115532200000000, -0.0162583400000000, 0.0059146200000000 ] - [ -0.0112841400000000, -0.0157844000000000, 0.0067886400000000 ] - [ -0.0118576500000000, -0.0171666100000000, 0.0066204700000000 ] - [ 0.0118532300000000, 0.0162235200000000, 0.0066237100000000 ] - [ 0.0116851400000000, 0.0166603700000000, 0.0063513000000000 ] - [ 0.0118136300000000, 0.0170585500000000, 0.0062592300000000 ] - [ 0.0118014600000000, 0.0169554700000000, 0.0064645800000000 ] - [ 0.0124656700000000, -0.0181107500000000, 0.0053401100000000 ] - [ 0.0115532200000000, -0.0162583400000000, 0.0059146200000000 ] - [ 0.0112841400000000, -0.0157844000000000, 0.0067886400000000 ] - [ 0.0118576500000000, -0.0171666100000000, 0.0066204700000000 ] - [ -0.0118532300000000, 0.0162235200000000, 0.0066237100000000 ] - [ -0.0116851400000000, 0.0166603700000000, 0.0063513000000000 ] - [ -0.0118136300000000, 0.0170585500000000, 0.0062592300000000 ] - [ -0.0118014600000000, 0.0169554700000000, 0.0064645800000000 ] - [ 0.0036032500000000, -0.0169567100000000, 0.0059924200000000 ] - [ 0.0042538300000000, -0.0176258300000000, 0.0060791900000000 ] - [ 0.0043276900000000, -0.0178913400000000, 0.0067707900000000 ] - [ 0.0043766900000000, -0.0179110900000000, 0.0059738300000000 ] - [ -0.0033401400000000, 0.0187297700000000, 0.0069297200000000 ] - [ -0.0044494600000000, 0.0178303500000000, 0.0059352500000000 ] - [ -0.0043327300000000, 0.0176406300000000, 0.0062499200000000 ] - [ -0.0042671800000000, 0.0178848400000000, 0.0059945600000000 ] - [ -0.0036032500000000, -0.0169567100000000, 0.0059924200000000 ] - [ -0.0042538300000000, -0.0176258300000000, 0.0060791900000000 ] - [ -0.0043276900000000, -0.0178913400000000, 0.0067707900000000 ] - [ -0.0043766900000000, -0.0179110900000000, 0.0059738300000000 ] - [ 0.0033401400000000, 0.0187297700000000, 0.0069297200000000 ] - [ 0.0044494600000000, 0.0178303500000000, 0.0059352500000000 ] - [ 0.0043327300000000, 0.0176406300000000, 0.0062499200000000 ] - [ 0.0042671800000000, 0.0178848400000000, 0.0059945600000000 ] - [ 0.0000000000000000, 0.0293080300000000, 0.0069465300000000 ] - [ 0.0000000000000000, 0.0259695900000000, 0.0131932300000000 ] - [ 0.0000000000000000, 0.0259716600000000, 0.0132052200000000 ] - [ 0.0000000000000000, 0.0261793400000000, 0.0131909600000000 ] - [ 0.0000000000000000, -0.0262781900000000, 0.0135517200000000 ] - [ 0.0000000000000000, -0.0261572000000000, 0.0134420400000000 ] - [ 0.0000000000000000, -0.0245376700000000, 0.0109011200000000 ] - [ 0.0000000000000000, -0.0260740900000000, 0.0131557200000000 ] - [ 0.0000000000000000, -0.0082707700000000, 0.0226336100000000 ] - [ 0.0000000000000000, -0.0065884500000000, 0.0225061700000000 ] - [ 0.0000000000000000, -0.0066446200000000, 0.0222876400000000 ] - [ 0.0000000000000000, -0.0065089500000000, 0.0225161200000000 ] - [ 0.0000000000000000, 0.0051887100000000, 0.0235880800000000 ] - [ 0.0000000000000000, 0.0066167500000000, 0.0224024900000000 ] - [ 0.0000000000000000, 0.0113207900000000, 0.0197868700000000 ] - [ 0.0000000000000000, 0.0064082400000000, 0.0225729800000000 ] - [ 0.0000000000000000, -0.0131049300000000, -0.0187212600000000 ] - [ 0.0000000000000000, -0.0136969100000000, -0.0189755900000000 ] - [ 0.0000000000000000, -0.0139987800000000, -0.0187675300000000 ] - [ 0.0000000000000000, -0.0139322200000000, -0.0188827500000000 ] - [ 0.0000000000000000, 0.0318451300000000, -0.0196802700000000 ] - [ 0.0000000000000000, 0.0139409200000000, -0.0187655700000000 ] - [ 0.0000000000000000, 0.0146622500000000, -0.0185901900000000 ] - [ 0.0000000000000000, 0.0139584700000000, -0.0190634000000000 ] - [ 0.0004591400000000, 0.0150227900000000, -0.0205030500000000 ] - [ -0.0004591400000000, 0.0150227900000000, -0.0205030500000000 ] - [ -0.0006583300000000, 0.0152770600000000, -0.0211888700000000 ] - [ 0.0006583300000000, 0.0152770600000000, -0.0211888700000000 ] - [ -0.0000217800000000, -0.0147266900000000, -0.0209076600000000 ] - [ 0.0000217800000000, -0.0147266900000000, -0.0209076600000000 ] - [ 0.0000061600000000, -0.0153763500000000, -0.0205451300000000 ] - [ -0.0000061600000000, -0.0153763500000000, -0.0205451300000000 ] - [ 0.0002466600000000, 0.0014485600000000, -0.0604638300000000 ] - [ -0.0002466600000000, 0.0014485600000000, -0.0604638300000000 ] - [ -0.0012594300000000, 0.0007273000000000, -0.0609154300000000 ] - [ 0.0012594300000000, 0.0007273000000000, -0.0609154300000000 ] - [ 0.0000110700000000, -0.0014745700000000, -0.0604071500000000 ] - [ -0.0000110700000000, -0.0014745700000000, -0.0604071500000000 ] - [ 0.0001419300000000, -0.0004925900000000, -0.0606409000000000 ] - [ -0.0001419300000000, -0.0004925900000000, -0.0606409000000000 ] - [ 0.0000000000000000, -0.0342002300000000, 0.0247223900000000 ] - [ 0.0000000000000000, -0.0044939900000000, 0.0157742000000000 ] - [ 0.0000000000000000, -0.0029098400000000, 0.0151184200000000 ] - [ 0.0000000000000000, -0.0038251100000000, 0.0154281700000000 ] - [ 0.0000000000000000, 0.0044487800000000, 0.0156964900000000 ] - [ 0.0000000000000000, 0.0041496700000000, 0.0155556400000000 ] - [ 0.0000000000000000, 0.0036683800000000, 0.0153349600000000 ] - [ 0.0000000000000000, 0.0038441600000000, 0.0155079000000000 ]- atom: 89 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000659700000000, 0.0242042500000000, -0.0105209300000000 ] - [ 0.0000659700000000, 0.0242042500000000, -0.0105209300000000 ] - [ -0.0000119400000000, 0.0243173500000000, -0.0104121300000000 ] - [ 0.0000119400000000, 0.0243173500000000, -0.0104121300000000 ] - [ 0.0002565200000000, -0.0251869500000000, -0.0106917600000000 ] - [ -0.0002565200000000, -0.0251869500000000, -0.0106917600000000 ] - [ -0.0004005500000000, -0.0238472100000000, -0.0102815000000000 ] - [ 0.0004005500000000, -0.0238472100000000, -0.0102815000000000 ] - [ 0.0000845400000000, -0.0371160300000000, 0.0342776300000000 ] - [ -0.0000845400000000, -0.0371160300000000, 0.0342776300000000 ] - [ -0.0000302900000000, -0.0370843000000000, 0.0346656500000000 ] - [ 0.0000302900000000, -0.0370843000000000, 0.0346656500000000 ] - [ 0.0001638200000000, 0.0371014100000000, 0.0349961200000000 ] - [ -0.0001638200000000, 0.0371014100000000, 0.0349961200000000 ] - [ -0.0000138100000000, 0.0374128700000000, 0.0344397600000000 ] - [ 0.0000138100000000, 0.0374128700000000, 0.0344397600000000 ] - [ -0.0110308100000000, -0.0156321600000000, 0.0075071100000000 ] - [ -0.0119640300000000, -0.0174779300000000, 0.0069183700000000 ] - [ -0.0122097200000000, -0.0179188800000000, 0.0060543900000000 ] - [ -0.0116552600000000, -0.0165649000000000, 0.0062057900000000 ] - [ 0.0116614800000000, 0.0175018500000000, 0.0062003600000000 ] - [ 0.0118277600000000, 0.0170654500000000, 0.0064728600000000 ] - [ 0.0116995400000000, 0.0166701700000000, 0.0065629600000000 ] - [ 0.0117111400000000, 0.0167720000000000, 0.0063607400000000 ] - [ 0.0110308100000000, -0.0156321600000000, 0.0075071100000000 ] - [ 0.0119640300000000, -0.0174779300000000, 0.0069183700000000 ] - [ 0.0122097200000000, -0.0179188800000000, 0.0060543900000000 ] - [ 0.0116552600000000, -0.0165649000000000, 0.0062057900000000 ] - [ -0.0116614800000000, 0.0175018500000000, 0.0062003600000000 ] - [ -0.0118277600000000, 0.0170654500000000, 0.0064728600000000 ] - [ -0.0116995400000000, 0.0166701700000000, 0.0065629600000000 ] - [ -0.0117111400000000, 0.0167720000000000, 0.0063607400000000 ] - [ 0.0051616100000000, -0.0187256100000000, 0.0059232300000000 ] - [ 0.0045036200000000, -0.0180514200000000, 0.0058307000000000 ] - [ 0.0044304200000000, -0.0177767600000000, 0.0051456200000000 ] - [ 0.0043824700000000, -0.0177588500000000, 0.0059356200000000 ] - [ -0.0054318800000000, 0.0169384900000000, 0.0049806100000000 ] - [ -0.0043102500000000, 0.0178385600000000, 0.0059760300000000 ] - [ -0.0044231600000000, 0.0180268300000000, 0.0056615100000000 ] - [ -0.0044909400000000, 0.0177847900000000, 0.0059152700000000 ] - [ -0.0051616100000000, -0.0187256100000000, 0.0059232300000000 ] - [ -0.0045036200000000, -0.0180514200000000, 0.0058307000000000 ] - [ -0.0044304200000000, -0.0177767600000000, 0.0051456200000000 ] - [ -0.0043824700000000, -0.0177588500000000, 0.0059356200000000 ] - [ 0.0054318800000000, 0.0169384900000000, 0.0049806100000000 ] - [ 0.0043102500000000, 0.0178385600000000, 0.0059760300000000 ] - [ 0.0044231600000000, 0.0180268300000000, 0.0056615100000000 ] - [ 0.0044909400000000, 0.0177847900000000, 0.0059152700000000 ] - [ 0.0000000000000000, 0.0229449500000000, 0.0195714000000000 ] - [ 0.0000000000000000, 0.0262818300000000, 0.0132908500000000 ] - [ 0.0000000000000000, 0.0262803400000000, 0.0132822500000000 ] - [ 0.0000000000000000, 0.0260750200000000, 0.0132993600000000 ] - [ 0.0000000000000000, -0.0259720400000000, 0.0129306600000000 ] - [ 0.0000000000000000, -0.0260963600000000, 0.0130449900000000 ] - [ 0.0000000000000000, -0.0276882100000000, 0.0155594900000000 ] - [ 0.0000000000000000, -0.0261784200000000, 0.0133318700000000 ] - [ 0.0000000000000000, -0.0048857000000000, 0.0224008500000000 ] - [ 0.0000000000000000, -0.0065747100000000, 0.0225296300000000 ] - [ 0.0000000000000000, -0.0065172700000000, 0.0227461800000000 ] - [ 0.0000000000000000, -0.0066563600000000, 0.0225201300000000 ] - [ 0.0000000000000000, 0.0079641500000000, 0.0214369800000000 ] - [ 0.0000000000000000, 0.0065460400000000, 0.0226323800000000 ] - [ 0.0000000000000000, 0.0019617800000000, 0.0251419400000000 ] - [ 0.0000000000000000, 0.0067519400000000, 0.0224619900000000 ] - [ 0.0000000000000000, -0.0145606700000000, -0.0191294800000000 ] - [ 0.0000000000000000, -0.0139698000000000, -0.0188736900000000 ] - [ 0.0000000000000000, -0.0136716500000000, -0.0190788800000000 ] - [ 0.0000000000000000, -0.0137372600000000, -0.0189674300000000 ] - [ 0.0000000000000000, -0.0048156800000000, -0.0181314000000000 ] - [ 0.0000000000000000, 0.0137290000000000, -0.0190864100000000 ] - [ 0.0000000000000000, 0.0130365200000000, -0.0192602100000000 ] - [ 0.0000000000000000, 0.0137098200000000, -0.0187915300000000 ] - [ -0.0004628500000000, 0.0151354900000000, -0.0209175100000000 ] - [ 0.0004628500000000, 0.0151354900000000, -0.0209175100000000 ] - [ 0.0006523400000000, 0.0148700600000000, -0.0202373000000000 ] - [ -0.0006523400000000, 0.0148700600000000, -0.0202373000000000 ] - [ 0.0000211100000000, -0.0154222400000000, -0.0205128500000000 ] - [ -0.0000211100000000, -0.0154222400000000, -0.0205128500000000 ] - [ -0.0000060800000000, -0.0147743300000000, -0.0208729800000000 ] - [ 0.0000060800000000, -0.0147743300000000, -0.0208729800000000 ] - [ -0.0002480200000000, 0.0004923000000000, -0.0606129200000000 ] - [ 0.0002480200000000, 0.0004923000000000, -0.0606129200000000 ] - [ 0.0012509000000000, 0.0012002600000000, -0.0601621200000000 ] - [ -0.0012509000000000, 0.0012002600000000, -0.0601621200000000 ] - [ -0.0000119600000000, -0.0004683100000000, -0.0606683600000000 ] - [ 0.0000119600000000, -0.0004683100000000, -0.0606683600000000 ] - [ -0.0001428100000000, -0.0014376900000000, -0.0604366900000000 ] - [ 0.0001428100000000, -0.0014376900000000, -0.0604366900000000 ] - [ 0.0000000000000000, 0.0267573500000000, 0.0064069900000000 ] - [ 0.0000000000000000, -0.0034950300000000, 0.0153344900000000 ] - [ 0.0000000000000000, -0.0050688600000000, 0.0159852600000000 ] - [ 0.0000000000000000, -0.0041590400000000, 0.0156778400000000 ] - [ 0.0000000000000000, 0.0035383000000000, 0.0154098200000000 ] - [ 0.0000000000000000, 0.0038368800000000, 0.0155486200000000 ] - [ 0.0000000000000000, 0.0043149100000000, 0.0157698200000000 ] - [ 0.0000000000000000, 0.0041411000000000, 0.0155986400000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0006130200000000, 0.0241657800000000, -0.0109774000000000 ] - [ 0.0006130200000000, 0.0241657800000000, -0.0109774000000000 ] - [ 0.0000487900000000, 0.0242862000000000, -0.0104216900000000 ] - [ -0.0000487900000000, 0.0242862000000000, -0.0104216900000000 ] - [ 0.0005947400000000, -0.0239206100000000, -0.0095610300000000 ] - [ -0.0005947400000000, -0.0239206100000000, -0.0095610300000000 ] - [ 0.0000853700000000, -0.0245747100000000, -0.0103977000000000 ] - [ -0.0000853700000000, -0.0245747100000000, -0.0103977000000000 ] - [ 0.0012442500000000, -0.0362594400000000, 0.0341012500000000 ] - [ -0.0012442500000000, -0.0362594400000000, 0.0341012500000000 ] - [ -0.0000387400000000, -0.0369341000000000, 0.0346579200000000 ] - [ 0.0000387400000000, -0.0369341000000000, 0.0346579200000000 ] - [ -0.0007279000000000, 0.0371200200000000, 0.0347134000000000 ] - [ 0.0007279000000000, 0.0371200200000000, 0.0347134000000000 ] - [ 0.0000460500000000, 0.0371232800000000, 0.0347135800000000 ] - [ -0.0000460500000000, 0.0371232800000000, 0.0347135800000000 ] - [ -0.0113559400000000, -0.0173761300000000, 0.0067477400000000 ] - [ -0.0114906400000000, -0.0165007600000000, 0.0065417000000000 ] - [ -0.0122524400000000, -0.0164736400000000, 0.0065795500000000 ] - [ -0.0117116100000000, -0.0167368800000000, 0.0064571400000000 ] - [ 0.0114228500000000, 0.0165213400000000, 0.0062305400000000 ] - [ 0.0117962900000000, 0.0169815900000000, 0.0063734500000000 ] - [ 0.0117842900000000, 0.0169784500000000, 0.0062044200000000 ] - [ 0.0117418800000000, 0.0169018800000000, 0.0063747100000000 ] - [ 0.0113559400000000, -0.0173761300000000, 0.0067477400000000 ] - [ 0.0114906400000000, -0.0165007600000000, 0.0065417000000000 ] - [ 0.0122524400000000, -0.0164736400000000, 0.0065795500000000 ] - [ 0.0117116100000000, -0.0167368800000000, 0.0064571400000000 ] - [ -0.0114228500000000, 0.0165213400000000, 0.0062305400000000 ] - [ -0.0117962900000000, 0.0169815900000000, 0.0063734500000000 ] - [ -0.0117842900000000, 0.0169784500000000, 0.0062044200000000 ] - [ -0.0117418800000000, 0.0169018800000000, 0.0063747100000000 ] - [ 0.0049215400000000, -0.0182752100000000, 0.0045012300000000 ] - [ 0.0042169100000000, -0.0184329900000000, 0.0064362100000000 ] - [ 0.0044333300000000, -0.0176817000000000, 0.0062964300000000 ] - [ 0.0043593900000000, -0.0178478700000000, 0.0059913500000000 ] - [ -0.0043699300000000, 0.0183730000000000, 0.0083931300000000 ] - [ -0.0044048600000000, 0.0175607000000000, 0.0058291100000000 ] - [ -0.0042228100000000, 0.0177268600000000, 0.0057085500000000 ] - [ -0.0044569600000000, 0.0177624300000000, 0.0058456500000000 ] - [ -0.0049215400000000, -0.0182752100000000, 0.0045012300000000 ] - [ -0.0042169100000000, -0.0184329900000000, 0.0064362100000000 ] - [ -0.0044333300000000, -0.0176817000000000, 0.0062964300000000 ] - [ -0.0043593900000000, -0.0178478700000000, 0.0059913500000000 ] - [ 0.0043699300000000, 0.0183730000000000, 0.0083931300000000 ] - [ 0.0044048600000000, 0.0175607000000000, 0.0058291100000000 ] - [ 0.0042228100000000, 0.0177268600000000, 0.0057085500000000 ] - [ 0.0044569600000000, 0.0177624300000000, 0.0058456500000000 ] - [ 0.0000000000000000, 0.0187853800000000, 0.0305515300000000 ] - [ 0.0000000000000000, 0.0263751900000000, 0.0133315200000000 ] - [ 0.0000000000000000, 0.0262316700000000, 0.0131604500000000 ] - [ 0.0000000000000000, 0.0260937300000000, 0.0133506900000000 ] - [ 0.0000000000000000, -0.0251990000000000, 0.0130203600000000 ] - [ 0.0000000000000000, -0.0259169800000000, 0.0132335800000000 ] - [ 0.0000000000000000, -0.0266952600000000, 0.0147413000000000 ] - [ 0.0000000000000000, -0.0261936700000000, 0.0133753300000000 ] - [ 0.0000000000000000, -0.0044500100000000, 0.0218083600000000 ] - [ 0.0000000000000000, -0.0065481100000000, 0.0223432600000000 ] - [ 0.0000000000000000, -0.0066317800000000, 0.0222887100000000 ] - [ 0.0000000000000000, -0.0066434700000000, 0.0225645000000000 ] - [ 0.0000000000000000, 0.0077658200000000, 0.0227761100000000 ] - [ 0.0000000000000000, 0.0065960700000000, 0.0225603600000000 ] - [ 0.0000000000000000, 0.0026233100000000, 0.0238246700000000 ] - [ 0.0000000000000000, 0.0068362000000000, 0.0225411000000000 ] - [ 0.0000000000000000, -0.0146033500000000, -0.0188903400000000 ] - [ 0.0000000000000000, -0.0140021800000000, -0.0187455300000000 ] - [ 0.0000000000000000, -0.0138276600000000, -0.0188104500000000 ] - [ 0.0000000000000000, -0.0137773900000000, -0.0189589700000000 ] - [ 0.0000000000000000, 0.0137715000000000, -0.0184706100000000 ] - [ 0.0000000000000000, 0.0137462200000000, -0.0191159300000000 ] - [ 0.0000000000000000, 0.0143657200000000, -0.0196491500000000 ] - [ 0.0000000000000000, 0.0138148300000000, -0.0190631100000000 ] - [ 0.0002851700000000, 0.0146584600000000, -0.0210000900000000 ] - [ -0.0002851700000000, 0.0146584600000000, -0.0210000900000000 ] - [ -0.0003202100000000, 0.0149445100000000, -0.0211313200000000 ] - [ 0.0003202100000000, 0.0149445100000000, -0.0211313200000000 ] - [ 0.0000380600000000, -0.0154777600000000, -0.0208523900000000 ] - [ -0.0000380600000000, -0.0154777600000000, -0.0208523900000000 ] - [ 0.0000071800000000, -0.0149052800000000, -0.0206710100000000 ] - [ -0.0000071800000000, -0.0149052800000000, -0.0206710100000000 ] - [ -0.0000932900000000, 0.0009892200000000, -0.0606598600000000 ] - [ 0.0000932900000000, 0.0009892200000000, -0.0606598600000000 ] - [ 0.0012047400000000, 0.0004469200000000, -0.0603870600000000 ] - [ -0.0012047400000000, 0.0004469200000000, -0.0603870600000000 ] - [ -0.0002534300000000, -0.0007383800000000, -0.0603189000000000 ] - [ 0.0002534300000000, -0.0007383800000000, -0.0603189000000000 ] - [ -0.0000484500000000, -0.0011884600000000, -0.0605918900000000 ] - [ 0.0000484500000000, -0.0011884600000000, -0.0605918900000000 ] - [ 0.0000000000000000, 0.0052763100000000, -0.0071631100000000 ] - [ 0.0000000000000000, -0.0037739800000000, 0.0152755300000000 ] - [ 0.0000000000000000, -0.0044240700000000, 0.0158603400000000 ] - [ 0.0000000000000000, -0.0041176400000000, 0.0154934100000000 ] - [ 0.0000000000000000, 0.0038483700000000, 0.0162278000000000 ] - [ 0.0000000000000000, 0.0039890400000000, 0.0155462400000000 ] - [ 0.0000000000000000, 0.0042122900000000, 0.0159028500000000 ] - [ 0.0000000000000000, 0.0040394100000000, 0.0156357700000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0006185100000000, 0.0244007100000000, -0.0098229800000000 ] - [ -0.0006185100000000, 0.0244007100000000, -0.0098229800000000 ] - [ -0.0000488500000000, 0.0242794300000000, -0.0103841800000000 ] - [ 0.0000488500000000, 0.0242794300000000, -0.0103841800000000 ] - [ -0.0005951600000000, -0.0246454200000000, -0.0112412300000000 ] - [ 0.0005951600000000, -0.0246454200000000, -0.0112412300000000 ] - [ -0.0000858500000000, -0.0239896500000000, -0.0104077900000000 ] - [ 0.0000858500000000, -0.0239896500000000, -0.0104077900000000 ] - [ -0.0012581700000000, -0.0379108200000000, 0.0349546000000000 ] - [ 0.0012581700000000, -0.0379108200000000, 0.0349546000000000 ] - [ 0.0000385400000000, -0.0372261900000000, 0.0343967700000000 ] - [ -0.0000385400000000, -0.0372261900000000, 0.0343967700000000 ] - [ 0.0007241100000000, 0.0370425100000000, 0.0343298900000000 ] - [ -0.0007241100000000, 0.0370425100000000, 0.0343298900000000 ] - [ -0.0000458100000000, 0.0370404700000000, 0.0343448500000000 ] - [ 0.0000458100000000, 0.0370404700000000, 0.0343448500000000 ] - [ -0.0121460400000000, -0.0163632500000000, 0.0060868700000000 ] - [ -0.0120234500000000, -0.0172290500000000, 0.0062883100000000 ] - [ -0.0112612100000000, -0.0172542500000000, 0.0062561700000000 ] - [ -0.0118005600000000, -0.0169903700000000, 0.0063675900000000 ] - [ 0.0120917800000000, 0.0172127900000000, 0.0065956600000000 ] - [ 0.0117163300000000, 0.0167461800000000, 0.0064520400000000 ] - [ 0.0117261100000000, 0.0167481200000000, 0.0066211100000000 ] - [ 0.0117705200000000, 0.0168245500000000, 0.0064501700000000 ] - [ 0.0121460400000000, -0.0163632500000000, 0.0060868700000000 ] - [ 0.0120234500000000, -0.0172290500000000, 0.0062883100000000 ] - [ 0.0112612100000000, -0.0172542500000000, 0.0062561700000000 ] - [ 0.0118005600000000, -0.0169903700000000, 0.0063675900000000 ] - [ -0.0120917800000000, 0.0172127900000000, 0.0065956600000000 ] - [ -0.0117163300000000, 0.0167461800000000, 0.0064520400000000 ] - [ -0.0117261100000000, 0.0167481200000000, 0.0066211100000000 ] - [ -0.0117705200000000, 0.0168245500000000, 0.0064501700000000 ] - [ 0.0038463300000000, -0.0174130000000000, 0.0074086000000000 ] - [ 0.0045376800000000, -0.0172452000000000, 0.0054775600000000 ] - [ 0.0043266300000000, -0.0179846600000000, 0.0056090800000000 ] - [ 0.0043999600000000, -0.0178205600000000, 0.0059187200000000 ] - [ -0.0044143900000000, 0.0172802300000000, 0.0034639500000000 ] - [ -0.0043551400000000, 0.0181118500000000, 0.0060838600000000 ] - [ -0.0045346300000000, 0.0179442600000000, 0.0062002100000000 ] - [ -0.0043020800000000, 0.0179071300000000, 0.0060654100000000 ] - [ -0.0038463300000000, -0.0174130000000000, 0.0074086000000000 ] - [ -0.0045376800000000, -0.0172452000000000, 0.0054775600000000 ] - [ -0.0043266300000000, -0.0179846600000000, 0.0056090800000000 ] - [ -0.0043999600000000, -0.0178205600000000, 0.0059187200000000 ] - [ 0.0044143900000000, 0.0172802300000000, 0.0034639500000000 ] - [ 0.0043551400000000, 0.0181118500000000, 0.0060838600000000 ] - [ 0.0045346300000000, 0.0179442600000000, 0.0062002100000000 ] - [ 0.0043020800000000, 0.0179071300000000, 0.0060654100000000 ] - [ 0.0000000000000000, 0.0332096300000000, -0.0035530100000000 ] - [ 0.0000000000000000, 0.0258788300000000, 0.0131555300000000 ] - [ 0.0000000000000000, 0.0260231500000000, 0.0133311000000000 ] - [ 0.0000000000000000, 0.0261607000000000, 0.0131404600000000 ] - [ 0.0000000000000000, -0.0270692000000000, 0.0134684200000000 ] - [ 0.0000000000000000, -0.0263391900000000, 0.0132561900000000 ] - [ 0.0000000000000000, -0.0255474100000000, 0.0117461800000000 ] - [ 0.0000000000000000, -0.0260584000000000, 0.0131130600000000 ] - [ 0.0000000000000000, -0.0087064300000000, 0.0232288200000000 ] - [ 0.0000000000000000, -0.0066144100000000, 0.0226927200000000 ] - [ 0.0000000000000000, -0.0065289900000000, 0.0227476400000000 ] - [ 0.0000000000000000, -0.0065215200000000, 0.0224734100000000 ] - [ 0.0000000000000000, 0.0053860500000000, 0.0222523600000000 ] - [ 0.0000000000000000, 0.0065662500000000, 0.0224743500000000 ] - [ 0.0000000000000000, 0.0105969500000000, 0.0211872600000000 ] - [ 0.0000000000000000, 0.0063250400000000, 0.0224940800000000 ] - [ 0.0000000000000000, -0.0130669300000000, -0.0189590000000000 ] - [ 0.0000000000000000, -0.0136647400000000, -0.0191035400000000 ] - [ 0.0000000000000000, -0.0138417100000000, -0.0190375100000000 ] - [ 0.0000000000000000, -0.0138899000000000, -0.0188900200000000 ] - [ 0.0000000000000000, 0.0139584500000000, -0.0193702300000000 ] - [ 0.0000000000000000, 0.0139260300000000, -0.0187320200000000 ] - [ 0.0000000000000000, 0.0132839000000000, -0.0181999500000000 ] - [ 0.0000000000000000, 0.0138523000000000, -0.0187886200000000 ] - [ -0.0002846800000000, 0.0154983100000000, -0.0204152200000000 ] - [ 0.0002846800000000, 0.0154983100000000, -0.0204152200000000 ] - [ 0.0003186900000000, 0.0152015300000000, -0.0202876100000000 ] - [ -0.0003186900000000, 0.0152015300000000, -0.0202876100000000 ] - [ -0.0000404400000000, -0.0146666100000000, -0.0205653700000000 ] - [ 0.0000404400000000, -0.0146666100000000, -0.0205653700000000 ] - [ -0.0000066000000000, -0.0152413600000000, -0.0207481300000000 ] - [ 0.0000066000000000, -0.0152413600000000, -0.0207481300000000 ] - [ 0.0000938200000000, 0.0009473600000000, -0.0604142200000000 ] - [ -0.0000938200000000, 0.0009473600000000, -0.0604142200000000 ] - [ -0.0012105500000000, 0.0014955100000000, -0.0606849600000000 ] - [ 0.0012105500000000, 0.0014955100000000, -0.0606849600000000 ] - [ 0.0002512100000000, -0.0011962400000000, -0.0607568700000000 ] - [ -0.0002512100000000, -0.0011962400000000, -0.0607568700000000 ] - [ 0.0000492800000000, -0.0007471800000000, -0.0604866100000000 ] - [ -0.0000492800000000, -0.0007471800000000, -0.0604866100000000 ] - [ 0.0000000000000000, -0.0130492200000000, 0.0377543300000000 ] - [ 0.0000000000000000, -0.0042135600000000, 0.0158332700000000 ] - [ 0.0000000000000000, -0.0035579100000000, 0.0152470700000000 ] - [ 0.0000000000000000, -0.0038679400000000, 0.0156139500000000 ] - [ 0.0000000000000000, 0.0041346400000000, 0.0148752600000000 ] - [ 0.0000000000000000, 0.0039957400000000, 0.0155585500000000 ] - [ 0.0000000000000000, 0.0037772300000000, 0.0152057400000000 ] - [ 0.0000000000000000, 0.0039482900000000, 0.0154716800000000 ]