# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cca5351f-1b9f-49ab-a444-07acc05661b5/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 Li3BN2 / P4_2/mnm (136) / materials id 8926](https://mdr.nims.go.jp/datasets/2c716ff0-30cb-493e-94e9-6648b71d1d44) ## 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: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.631020990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.631020990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.129131940000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 - symbol: B # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 - symbol: N # 9 coordinates: [ 0.794561140000000, 0.794561140000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.705438860000000, 0.294561140000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.294561140000000, 0.705438860000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.205438860000000, 0.205438860000000, 0.000000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.215935104193946, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.215935104193946, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.194964764349579 ] # c*unit_cell: lattice: - [ 4.631020990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.631020990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.129131940000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.794561140000000, 0.794561140000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.705438860000000, 0.294561140000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.294561140000000, 0.705438860000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.205438860000000, 0.205438860000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 12supercell: lattice: - [ 9.262041979999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.262041979999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.258263879999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 33 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: B # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 57 - symbol: B # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 57 - symbol: B # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 57 - symbol: B # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 57 - symbol: B # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 57 - symbol: B # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 57 - symbol: B # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 57 - symbol: B # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 57 - symbol: N # 65 coordinates: [ 0.397280570000000, 0.397280570000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.897280570000000, 0.397280570000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 67 coordinates: [ 0.397280570000000, 0.897280570000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 68 coordinates: [ 0.897280570000000, 0.897280570000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 69 coordinates: [ 0.397280570000000, 0.397280570000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 70 coordinates: [ 0.897280570000000, 0.397280570000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 71 coordinates: [ 0.397280570000000, 0.897280570000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 72 coordinates: [ 0.897280570000000, 0.897280570000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 73 coordinates: [ 0.352719430000000, 0.147280570000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.852719430000000, 0.147280570000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.352719430000000, 0.647280570000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.852719430000000, 0.647280570000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.352719430000000, 0.147280570000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 78 coordinates: [ 0.852719430000000, 0.147280570000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 79 coordinates: [ 0.352719430000000, 0.647280570000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 80 coordinates: [ 0.852719430000000, 0.647280570000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 81 coordinates: [ 0.147280570000000, 0.352719430000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 82 coordinates: [ 0.647280570000000, 0.352719430000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 83 coordinates: [ 0.147280570000000, 0.852719430000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 84 coordinates: [ 0.647280570000000, 0.852719430000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 85 coordinates: [ 0.147280570000000, 0.352719430000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 86 coordinates: [ 0.647280570000000, 0.352719430000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 87 coordinates: [ 0.147280570000000, 0.852719430000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 88 coordinates: [ 0.647280570000000, 0.852719430000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 89 coordinates: [ 0.102719430000000, 0.102719430000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 90 coordinates: [ 0.602719430000000, 0.102719430000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 91 coordinates: [ 0.102719430000000, 0.602719430000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 92 coordinates: [ 0.602719430000000, 0.602719430000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 93 coordinates: [ 0.102719430000000, 0.102719430000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 94 coordinates: [ 0.602719430000000, 0.102719430000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 95 coordinates: [ 0.102719430000000, 0.602719430000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 96 coordinates: [ 0.602719430000000, 0.602719430000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 89born_effective_charge:- # 1 (Li) - [ 0.871130380000000, -0.157782700000000, 0.000000000000000 ] - [ 0.157782700000000, 0.871130380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.896757560000000 ]- # 2 (Li) - [ 0.871130380000000, -0.157782700000000, 0.000000000000000 ] - [ 0.157782700000000, 0.871130380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.896757560000000 ]- # 3 (Li) - [ 1.194587770000000, 0.271419550000000, 0.000000000000000 ] - [ 0.271419550000000, 1.194587770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.400169440000000 ]- # 4 (Li) - [ 1.194587770000000, -0.271419550000000, 0.000000000000000 ] - [ -0.271419550000000, 1.194587770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.400169440000000 ]- # 5 (Li) - [ 0.871130380000000, 0.157782700000000, 0.000000000000000 ] - [ -0.157782700000000, 0.871130380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.896757560000000 ]- # 6 (Li) - [ 0.871130380000000, 0.157782700000000, 0.000000000000000 ] - [ -0.157782700000000, 0.871130380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.896757560000000 ]- # 7 (B) - [ 1.739432450000000, -1.516881280000000, 0.000000000000000 ] - [ -1.516881290000000, 1.739432450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.095879180000000 ]- # 8 (B) - [ 1.739432450000000, 1.516881290000000, 0.000000000000000 ] - [ 1.516881280000000, 1.739432450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.095879180000000 ]- # 9 (N) - [ -2.338140490000000, -0.741555160000000, 0.000000000000000 ] - [ -0.741555160000000, -2.338140490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.644781870000000 ]- # 10 (N) - [ -2.338140490000000, 0.741555160000000, 0.000000000000000 ] - [ 0.741555160000000, -2.338140490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.644781870000000 ]- # 11 (N) - [ -2.338140490000000, 0.741555160000000, 0.000000000000000 ] - [ 0.741555160000000, -2.338140490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.644781870000000 ]- # 12 (N) - [ -2.338140490000000, -0.741555160000000, 0.000000000000000 ] - [ -0.741555160000000, -2.338140490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.644781870000000 ]dielectric_constant: - [ 4.080295890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.080295890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.843025420000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0439795100000000, 0.0000019500000000, 0.0001232400000000 ] - [ 0.0012098600000000, -0.0003605300000000, 0.0000003700000000 ] - [ -0.0000277000000000, 0.0003591500000000, 0.0000022900000000 ] - [ 0.0001694600000000, -0.0000015000000000, -0.0000009700000000 ] - [ -0.0002040700000000, -0.0000012400000000, -0.0000013600000000 ] - [ 0.0001698300000000, 0.0000396200000000, 0.0000008000000000 ] - [ -0.0001506800000000, -0.0000406100000000, -0.0000017700000000 ] - [ 0.0000686800000000, -0.0000003900000000, 0.0000007200000000 ] - [ -0.0022961000000000, -0.0005718600000000, -0.0000236900000000 ] - [ 0.0002482500000000, 0.0000983700000000, 0.0000040400000000 ] - [ 0.0000614800000000, 0.0004413400000000, -0.0000011000000000 ] - [ 0.0000518600000000, 0.0000072700000000, -0.0000008000000000 ] - [ -0.0030799600000000, 0.0005727600000000, 0.0000256600000000 ] - [ 0.0011242500000000, -0.0004416900000000, -0.0000037800000000 ] - [ -0.0002609300000000, -0.0000944600000000, 0.0000005800000000 ] - [ 0.0001975300000000, -0.0000050100000000, 0.0000007200000000 ] - [ -0.0025277400000000, 0.0003226300000000, -0.0007916700000000 ] - [ 0.0009248100000000, 0.0002974000000000, 0.0000324000000000 ] - [ -0.0025286500000000, 0.0003576100000000, 0.0008146100000000 ] - [ 0.0009204400000000, 0.0002941800000000, -0.0000342600000000 ] - [ -0.0002984300000000, 0.0001230900000000, 0.0006376600000000 ] - [ 0.0001374100000000, -0.0000189500000000, -0.0000208500000000 ] - [ -0.0002974200000000, 0.0001218500000000, -0.0006414700000000 ] - [ 0.0001392100000000, -0.0000176600000000, 0.0000223700000000 ] - [ 0.0065457700000000, 0.0004181600000000, -0.0048973000000000 ] - [ 0.0066497300000000, 0.0004277800000000, 0.0049932400000000 ] - [ -0.0000939000000000, 0.0003487800000000, -0.0000597800000000 ] - [ -0.0000962100000000, 0.0003487800000000, 0.0000604300000000 ] - [ 0.0001784300000000, 0.0002651800000000, 0.0010205600000000 ] - [ 0.0001808100000000, 0.0002615100000000, -0.0010205600000000 ] - [ 0.0000446900000000, -0.0000496100000000, 0.0000666300000000 ] - [ 0.0000439500000000, -0.0000499500000000, -0.0000662800000000 ] - [ 0.0009188900000000, -0.0017478000000000, -0.0006696000000000 ] - [ 0.0009223400000000, 0.0014321500000000, 0.0001801500000000 ] - [ 0.0009217100000000, 0.0014184000000000, -0.0001733600000000 ] - [ 0.0009251400000000, -0.0017633200000000, 0.0006632900000000 ] - [ 0.0000276900000000, -0.0000501200000000, 0.0000971200000000 ] - [ 0.0000293900000000, 0.0000255900000000, 0.0000389900000000 ] - [ 0.0000275500000000, 0.0000269700000000, -0.0000420300000000 ] - [ 0.0000291200000000, -0.0000484400000000, -0.0000959400000000 ] - [ -0.0001604200000000, -0.0002942300000000, -0.0000146200000000 ] - [ 0.0005353200000000, 0.0002757500000000, 0.0002875400000000 ] - [ 0.0005400800000000, 0.0002756900000000, -0.0002850200000000 ] - [ -0.0001644300000000, -0.0002961000000000, 0.0000169400000000 ] - [ 0.0005347800000000, -0.0006649300000000, 0.0005388000000000 ] - [ -0.0001630000000000, 0.0004627100000000, -0.0004984600000000 ] - [ -0.0001618700000000, 0.0004591900000000, 0.0004957900000000 ] - [ 0.0005405800000000, -0.0006614100000000, -0.0005377600000000 ] - [ -0.0043438200000000, 0.0022093200000000, -0.0010914600000000 ] - [ 0.0007520300000000, -0.0006893800000000, 0.0002600400000000 ] - [ -0.0043962900000000, 0.0022787000000000, 0.0010783100000000 ] - [ 0.0007625700000000, -0.0007026900000000, -0.0002604100000000 ] - [ -0.0009024500000000, 0.0003732100000000, 0.0003897500000000 ] - [ 0.0005989500000000, -0.0004063700000000, -0.0002251300000000 ] - [ -0.0009021900000000, 0.0003707200000000, -0.0003895500000000 ] - [ 0.0005866500000000, -0.0003950700000000, 0.0002259800000000 ] - [ 0.0077187600000000, 0.0023072300000000, 0.0027188300000000 ] - [ 0.0077811200000000, 0.0022256100000000, -0.0028132500000000 ] - [ -0.0000154700000000, 0.0000474100000000, -0.0001566900000000 ] - [ -0.0000116200000000, 0.0000507200000000, 0.0001560400000000 ] - [ 0.0000958300000000, -0.0001059000000000, -0.0001795300000000 ] - [ 0.0001120600000000, -0.0000897300000000, 0.0001780300000000 ] - [ 0.0001679200000000, 0.0002059600000000, 0.0001466300000000 ] - [ 0.0001687700000000, 0.0002094000000000, -0.0001459300000000 ] - [ 0.0003241400000000, -0.0006430300000000, 0.0002303400000000 ] - [ -0.0005624300000000, 0.0005653300000000, 0.0001258900000000 ] - [ 0.0069483100000000, -0.0018360100000000, -0.0016234100000000 ] - [ -0.0032508200000000, -0.0017964100000000, -0.0002979600000000 ] - [ -0.0000961100000000, -0.0004405900000000, -0.0002413000000000 ] - [ -0.0001352200000000, -0.0000828900000000, -0.0001185500000000 ] - [ 0.0003769600000000, 0.0003320200000000, -0.0001141800000000 ] - [ -0.0002466000000000, 0.0000756700000000, 0.0001982200000000 ] - [ 0.0074046100000000, -0.0001321000000000, 0.0008960600000000 ] - [ -0.0014960600000000, 0.0009340000000000, 0.0004291700000000 ] - [ 0.0032990800000000, -0.0022500500000000, -0.0007961400000000 ] - [ -0.0008321200000000, 0.0002431600000000, 0.0002962000000000 ] - [ 0.0010490000000000, -0.0006805200000000, 0.0003055900000000 ] - [ -0.0010593000000000, 0.0004409900000000, -0.0004173900000000 ] - [ 0.0006100800000000, 0.0000945400000000, 0.0005250900000000 ] - [ -0.0004810100000000, 0.0001795100000000, -0.0002645100000000 ] - [ 0.0032837600000000, -0.0022608200000000, 0.0007987800000000 ] - [ -0.0008020200000000, 0.0002211900000000, -0.0002923700000000 ] - [ 0.0073526900000000, -0.0002861500000000, -0.0008010200000000 ] - [ -0.0014901700000000, 0.0009335600000000, -0.0004336900000000 ] - [ 0.0006333300000000, 0.0000855200000000, -0.0005311200000000 ] - [ -0.0004711900000000, 0.0001681400000000, 0.0002730700000000 ] - [ 0.0010626500000000, -0.0006944600000000, -0.0002989000000000 ] - [ -0.0010388300000000, 0.0004175500000000, 0.0004234000000000 ] - [ 0.0066288200000000, -0.0017000600000000, 0.0013699400000000 ] - [ -0.0032506700000000, -0.0017862400000000, 0.0003139800000000 ] - [ 0.0003041200000000, -0.0006546100000000, -0.0002346600000000 ] - [ -0.0005795000000000, 0.0005487500000000, -0.0001308400000000 ] - [ 0.0003491300000000, 0.0003265300000000, 0.0001165700000000 ] - [ -0.0002786500000000, 0.0000453000000000, -0.0002047400000000 ] - [ -0.0001057500000000, -0.0004642400000000, 0.0002584000000000 ] - [ -0.0001510300000000, -0.0000967400000000, 0.0001059500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0534481700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010050000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010041700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003336900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006531900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003719600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003718200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002419800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0106415600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000826500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007090100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000431900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0104228400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007119000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000816100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000424800000000 ] - [ -0.0000527800000000, -0.0047569100000000, 0.0001151600000000 ] - [ -0.0000268900000000, -0.0006368000000000, -0.0001887800000000 ] - [ 0.0000527800000000, 0.0047569100000000, 0.0001151600000000 ] - [ 0.0000268900000000, 0.0006368000000000, -0.0001887800000000 ] - [ 0.0000184900000000, 0.0001810800000000, 0.0009328100000000 ] - [ 0.0000529500000000, 0.0000348500000000, 0.0001799100000000 ] - [ -0.0000184900000000, -0.0001810800000000, 0.0009328100000000 ] - [ -0.0000529500000000, -0.0000348500000000, 0.0001799100000000 ] - [ -0.0047816200000000, 0.0000486600000000, 0.0000952800000000 ] - [ 0.0047816200000000, -0.0000486600000000, 0.0000952800000000 ] - [ -0.0006353500000000, 0.0000266100000000, -0.0001887400000000 ] - [ 0.0006353500000000, -0.0000266100000000, -0.0001887400000000 ] - [ 0.0001767900000000, -0.0000169700000000, 0.0009371500000000 ] - [ -0.0001767900000000, 0.0000169700000000, 0.0009371500000000 ] - [ 0.0000331800000000, -0.0000532400000000, 0.0001791400000000 ] - [ -0.0000331800000000, 0.0000532400000000, 0.0001791400000000 ] - [ -0.0001749900000000, -0.0006713100000000, -0.0014649800000000 ] - [ 0.0006644700000000, -0.0001793300000000, -0.0014620300000000 ] - [ -0.0006644700000000, 0.0001793300000000, -0.0014620300000000 ] - [ 0.0001749900000000, 0.0006713100000000, -0.0014649800000000 ] - [ -0.0000412500000000, 0.0000998200000000, 0.0004023000000000 ] - [ -0.0000960100000000, -0.0000410900000000, 0.0003994600000000 ] - [ 0.0000960100000000, 0.0000410900000000, 0.0003994600000000 ] - [ 0.0000412500000000, -0.0000998200000000, 0.0004023000000000 ] - [ -0.0004982500000000, 0.0000165600000000, 0.0002996000000000 ] - [ 0.0005372400000000, 0.0002867000000000, 0.0006272100000000 ] - [ -0.0005372400000000, -0.0002867000000000, 0.0006272100000000 ] - [ 0.0004982500000000, -0.0000165600000000, 0.0002996000000000 ] - [ 0.0002845300000000, -0.0005394800000000, 0.0006266000000000 ] - [ -0.0000133900000000, -0.0004955200000000, 0.0002992500000000 ] - [ 0.0000133900000000, 0.0004955200000000, 0.0002992500000000 ] - [ -0.0002845300000000, 0.0005394800000000, 0.0006266000000000 ] - [ -0.0032324300000000, 0.0048910700000000, 0.0010690300000000 ] - [ 0.0003367600000000, -0.0004825700000000, -0.0000102400000000 ] - [ 0.0032324300000000, -0.0048910700000000, 0.0010690300000000 ] - [ -0.0003367600000000, 0.0004825700000000, -0.0000102400000000 ] - [ 0.0005055600000000, -0.0006653400000000, 0.0000624800000000 ] - [ 0.0001994300000000, -0.0003071400000000, 0.0000098700000000 ] - [ -0.0005055600000000, 0.0006653400000000, 0.0000624800000000 ] - [ -0.0001994300000000, 0.0003071400000000, 0.0000098700000000 ] - [ 0.0048850500000000, 0.0032644900000000, 0.0010610500000000 ] - [ -0.0048850500000000, -0.0032644900000000, 0.0010610500000000 ] - [ -0.0004755700000000, -0.0003297600000000, -0.0000090100000000 ] - [ 0.0004755700000000, 0.0003297600000000, -0.0000090100000000 ] - [ -0.0006778600000000, -0.0005211600000000, 0.0000618200000000 ] - [ 0.0006778600000000, 0.0005211600000000, 0.0000618200000000 ] - [ -0.0003164900000000, -0.0002082400000000, 0.0000110300000000 ] - [ 0.0003164900000000, 0.0002082400000000, 0.0000110300000000 ] - [ -0.0002943200000000, 0.0002753100000000, 0.0009542100000000 ] - [ 0.0000492900000000, 0.0008786800000000, 0.0003576800000000 ] - [ 0.0003472000000000, 0.0011377000000000, 0.0073438000000000 ] - [ -0.0019897500000000, -0.0029912600000000, 0.0004956100000000 ] - [ -0.0002494400000000, -0.0002062100000000, -0.0009524400000000 ] - [ 0.0003435200000000, 0.0001288100000000, -0.0003697200000000 ] - [ -0.0007321600000000, 0.0000292800000000, -0.0014948400000000 ] - [ 0.0005937100000000, 0.0003346700000000, -0.0005291200000000 ] - [ 0.0012501400000000, -0.0001081900000000, 0.0075700600000000 ] - [ 0.0002560200000000, 0.0003162900000000, 0.0009519600000000 ] - [ -0.0030084400000000, 0.0020070500000000, 0.0004930700000000 ] - [ 0.0008608600000000, -0.0000347300000000, 0.0003593100000000 ] - [ 0.0000111500000000, 0.0007444800000000, -0.0014889900000000 ] - [ -0.0002234400000000, 0.0002644000000000, -0.0009570600000000 ] - [ 0.0003126000000000, -0.0005656800000000, -0.0005341800000000 ] - [ 0.0001091000000000, -0.0003201200000000, -0.0003720700000000 ] - [ 0.0030084400000000, -0.0020070500000000, 0.0004930700000000 ] - [ -0.0008608600000000, 0.0000347300000000, 0.0003593100000000 ] - [ -0.0012501400000000, 0.0001081900000000, 0.0075700600000000 ] - [ -0.0002560200000000, -0.0003162900000000, 0.0009519600000000 ] - [ -0.0003126000000000, 0.0005656800000000, -0.0005341800000000 ] - [ -0.0001091000000000, 0.0003201200000000, -0.0003720700000000 ] - [ -0.0000111500000000, -0.0007444800000000, -0.0014889900000000 ] - [ 0.0002234400000000, -0.0002644000000000, -0.0009570600000000 ] - [ -0.0003472000000000, -0.0011377000000000, 0.0073438000000000 ] - [ 0.0019897500000000, 0.0029912600000000, 0.0004956100000000 ] - [ 0.0002943200000000, -0.0002753100000000, 0.0009542100000000 ] - [ -0.0000492900000000, -0.0008786800000000, 0.0003576800000000 ] - [ 0.0007321600000000, -0.0000292800000000, -0.0014948400000000 ] - [ -0.0005937100000000, -0.0003346700000000, -0.0005291200000000 ] - [ 0.0002494400000000, 0.0002062100000000, -0.0009524400000000 ] - [ -0.0003435200000000, -0.0001288100000000, -0.0003697200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0025282600000000, -0.0003984100000000, -0.0000611000000000 ] - [ 0.0009251300000000, -0.0003504000000000, -0.0000235900000000 ] - [ -0.0025280900000000, -0.0004451600000000, 0.0000385300000000 ] - [ 0.0009200100000000, -0.0003471100000000, 0.0000289800000000 ] - [ -0.0002963400000000, -0.0002616200000000, 0.0000187400000000 ] - [ 0.0001385600000000, 0.0000494900000000, 0.0000503900000000 ] - [ -0.0002982700000000, -0.0002639600000000, -0.0000154500000000 ] - [ 0.0001387500000000, 0.0000497600000000, -0.0000546100000000 ] - [ -0.0002963400000000, -0.0002616200000000, -0.0000187400000000 ] - [ 0.0001385600000000, 0.0000494900000000, -0.0000503900000000 ] - [ -0.0002982700000000, -0.0002639600000000, 0.0000154500000000 ] - [ 0.0001387500000000, 0.0000497600000000, 0.0000546100000000 ] - [ -0.0025282600000000, -0.0003984100000000, 0.0000611000000000 ] - [ 0.0009251300000000, -0.0003504000000000, 0.0000235900000000 ] - [ -0.0025280900000000, -0.0004451600000000, -0.0000385300000000 ] - [ 0.0009200100000000, -0.0003471100000000, -0.0000289800000000 ] - [ -0.0563741500000000, -0.0377225500000000, 0.0000000000000000 ] - [ 0.0014921800000000, 0.0002404000000000, 0.0000000000000000 ] - [ -0.0011351700000000, 0.0002405300000000, 0.0000000000000000 ] - [ 0.0014109300000000, 0.0008309200000000, 0.0000000000000000 ] - [ -0.0004705200000000, 0.0005293400000000, 0.0000000000000000 ] - [ 0.0001961100000000, -0.0000331700000000, 0.0000000000000000 ] - [ -0.0002032200000000, -0.0000287700000000, 0.0000000000000000 ] - [ 0.0001061700000000, -0.0000367300000000, 0.0000000000000000 ] - [ 0.0001845100000000, 0.0002409200000000, -0.0010967100000000 ] - [ 0.0001813700000000, -0.0002406200000000, 0.0003552900000000 ] - [ 0.0001853300000000, -0.0002421400000000, -0.0003495600000000 ] - [ 0.0001827700000000, 0.0002414200000000, 0.0010970800000000 ] - [ 0.0001845100000000, 0.0002409200000000, 0.0010967100000000 ] - [ 0.0001813700000000, -0.0002406200000000, -0.0003552900000000 ] - [ 0.0001853300000000, -0.0002421400000000, 0.0003495600000000 ] - [ 0.0001827700000000, 0.0002414200000000, -0.0010970800000000 ] - [ 0.0065510200000000, 0.0003308000000000, -0.0047266200000000 ] - [ 0.0066478300000000, 0.0003492400000000, 0.0048158200000000 ] - [ -0.0000936700000000, 0.0002967100000000, -0.0006356800000000 ] - [ -0.0000937900000000, 0.0002945700000000, 0.0006362800000000 ] - [ 0.0001803800000000, 0.0001235000000000, 0.0001780700000000 ] - [ 0.0001789500000000, 0.0001186700000000, -0.0001795000000000 ] - [ 0.0000455100000000, -0.0000146000000000, 0.0000328700000000 ] - [ 0.0000463800000000, -0.0000174800000000, -0.0000337300000000 ] - [ 0.0001803800000000, 0.0001235000000000, -0.0001780700000000 ] - [ 0.0001789500000000, 0.0001186700000000, 0.0001795000000000 ] - [ 0.0000455100000000, -0.0000146000000000, -0.0000328700000000 ] - [ 0.0000463800000000, -0.0000174800000000, 0.0000337300000000 ] - [ 0.0065510200000000, 0.0003308000000000, 0.0047266200000000 ] - [ 0.0066478300000000, 0.0003492400000000, -0.0048158200000000 ] - [ -0.0000936700000000, 0.0002967100000000, 0.0006356800000000 ] - [ -0.0000937900000000, 0.0002945700000000, -0.0006362800000000 ] - [ -0.0053226500000000, 0.0036309600000000, -0.0000323300000000 ] - [ 0.0012161500000000, -0.0011383800000000, 0.0000006700000000 ] - [ -0.0009558000000000, 0.0007132800000000, 0.0000007300000000 ] - [ 0.0006257400000000, -0.0002105700000000, -0.0000007300000000 ] - [ -0.0053226500000000, 0.0036309600000000, 0.0000323300000000 ] - [ 0.0012161500000000, -0.0011383800000000, -0.0000006700000000 ] - [ -0.0009558000000000, 0.0007132800000000, -0.0000007300000000 ] - [ 0.0006257400000000, -0.0002105700000000, 0.0000007300000000 ] - [ 0.0064714300000000, 0.0055295700000000, 0.0000000000000000 ] - [ -0.0005733100000000, -0.0016344000000000, 0.0000000000000000 ] - [ -0.0005406700000000, -0.0015940200000000, 0.0000000000000000 ] - [ 0.0065276800000000, 0.0056223500000000, 0.0000000000000000 ] - [ -0.0000205700000000, -0.0000919900000000, 0.0000000000000000 ] - [ 0.0002068900000000, -0.0000182300000000, 0.0000000000000000 ] - [ 0.0001919900000000, -0.0000362000000000, 0.0000000000000000 ] - [ -0.0000074500000000, -0.0000775600000000, 0.0000000000000000 ] - [ 0.0188747200000000, 0.0133303000000000, 0.0000000000000000 ] - [ -0.0023290500000000, 0.0021819100000000, 0.0000000000000000 ] - [ 0.0011917000000000, 0.0007684100000000, 0.0000000000000000 ] - [ -0.0050414000000000, -0.0035956800000000, 0.0000000000000000 ] - [ 0.0004094000000000, -0.0001459900000000, 0.0000000000000000 ] - [ -0.0003365600000000, 0.0000212700000000, 0.0000000000000000 ] - [ 0.0000212400000000, 0.0001934100000000, 0.0000000000000000 ] - [ -0.0000811100000000, 0.0000822000000000, 0.0000000000000000 ] - [ 0.0026589700000000, -0.0004180700000000, -0.0035899000000000 ] - [ -0.0015416200000000, 0.0006186300000000, 0.0007643200000000 ] - [ 0.0009976700000000, -0.0006977500000000, -0.0007321100000000 ] - [ -0.0007278700000000, 0.0001541000000000, 0.0002343800000000 ] - [ 0.0026589700000000, -0.0004180700000000, 0.0035899000000000 ] - [ -0.0015416200000000, 0.0006186300000000, -0.0007643200000000 ] - [ 0.0009976700000000, -0.0006977500000000, 0.0007321100000000 ] - [ -0.0007278700000000, 0.0001541000000000, -0.0002343800000000 ] - [ 0.0026485900000000, -0.0004372900000000, 0.0035987000000000 ] - [ -0.0015209200000000, 0.0005947700000000, -0.0007712900000000 ] - [ 0.0010164300000000, -0.0007198500000000, 0.0007313300000000 ] - [ -0.0007075300000000, 0.0001348600000000, -0.0002374100000000 ] - [ 0.0026485900000000, -0.0004372900000000, -0.0035987000000000 ] - [ -0.0015209200000000, 0.0005947700000000, 0.0007712900000000 ] - [ 0.0010164300000000, -0.0007198500000000, -0.0007313300000000 ] - [ -0.0007075300000000, 0.0001348600000000, 0.0002374100000000 ] - [ 0.0182464200000000, 0.0125763200000000, 0.0000000000000000 ] - [ -0.0023710800000000, 0.0022000400000000, 0.0000000000000000 ] - [ 0.0011526300000000, 0.0007410000000000, 0.0000000000000000 ] - [ -0.0050593200000000, -0.0036220500000000, 0.0000000000000000 ] - [ 0.0003914600000000, -0.0001644900000000, 0.0000000000000000 ] - [ -0.0003593000000000, -0.0000035500000000, 0.0000000000000000 ] - [ 0.0000064700000000, 0.0001816200000000, 0.0000000000000000 ] - [ -0.0001050000000000, 0.0000592300000000, 0.0000000000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0008037500000000, -0.0049545200000000, 0.0000918200000000 ] - [ 0.0000367200000000, -0.0000592400000000, -0.0001930900000000 ] - [ 0.0008037500000000, 0.0049545200000000, 0.0000918200000000 ] - [ -0.0000367200000000, 0.0000592400000000, -0.0001930900000000 ] - [ 0.0006353600000000, 0.0010157700000000, 0.0009332200000000 ] - [ -0.0000227200000000, 0.0000648100000000, 0.0001826500000000 ] - [ -0.0006353600000000, -0.0010157700000000, 0.0009332200000000 ] - [ 0.0000227200000000, -0.0000648100000000, 0.0001826500000000 ] - [ -0.0006424500000000, -0.0010221500000000, 0.0009352200000000 ] - [ 0.0000221500000000, -0.0000648200000000, 0.0001774100000000 ] - [ 0.0006424500000000, 0.0010221500000000, 0.0009352200000000 ] - [ -0.0000221500000000, 0.0000648200000000, 0.0001774100000000 ] - [ 0.0008017000000000, 0.0049304700000000, 0.0001240000000000 ] - [ -0.0000307300000000, 0.0000564600000000, -0.0001820900000000 ] - [ -0.0008017000000000, -0.0049304700000000, 0.0001240000000000 ] - [ 0.0000307300000000, -0.0000564600000000, -0.0001820900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0129677000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003018000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003018000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001614800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033288800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002970100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002970100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001474000000000 ] - [ -0.0003538000000000, -0.0003538000000000, -0.0000621500000000 ] - [ 0.0010985800000000, -0.0010985800000000, -0.0000599400000000 ] - [ -0.0010985800000000, 0.0010985800000000, -0.0000599400000000 ] - [ 0.0003538000000000, 0.0003538000000000, -0.0000621500000000 ] - [ 0.0003514100000000, 0.0003514100000000, -0.0000503700000000 ] - [ -0.0010905600000000, 0.0010905600000000, -0.0000527600000000 ] - [ 0.0010905600000000, -0.0010905600000000, -0.0000527600000000 ] - [ -0.0003514100000000, -0.0003514100000000, -0.0000503700000000 ] - [ -0.0049545200000000, -0.0008037500000000, 0.0000918200000000 ] - [ 0.0049545200000000, 0.0008037500000000, 0.0000918200000000 ] - [ -0.0000592400000000, 0.0000367200000000, -0.0001930900000000 ] - [ 0.0000592400000000, -0.0000367200000000, -0.0001930900000000 ] - [ 0.0010157700000000, 0.0006353600000000, 0.0009332200000000 ] - [ -0.0010157700000000, -0.0006353600000000, 0.0009332200000000 ] - [ 0.0000648100000000, -0.0000227200000000, 0.0001826500000000 ] - [ -0.0000648100000000, 0.0000227200000000, 0.0001826500000000 ] - [ -0.0010221500000000, -0.0006424500000000, 0.0009352200000000 ] - [ 0.0010221500000000, 0.0006424500000000, 0.0009352200000000 ] - [ -0.0000648200000000, 0.0000221500000000, 0.0001774100000000 ] - [ 0.0000648200000000, -0.0000221500000000, 0.0001774100000000 ] - [ 0.0049304700000000, 0.0008017000000000, 0.0001240000000000 ] - [ -0.0049304700000000, -0.0008017000000000, 0.0001240000000000 ] - [ 0.0000564600000000, -0.0000307300000000, -0.0001820900000000 ] - [ -0.0000564600000000, 0.0000307300000000, -0.0001820900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100681600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000161600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000161600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000122800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0097567700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000118300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000118300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000087200000000 ] - [ 0.0000002500000000, 0.0000002500000000, 0.0009626400000000 ] - [ -0.0000006000000000, 0.0000006000000000, -0.0005915800000000 ] - [ 0.0000006000000000, -0.0000006000000000, -0.0005915800000000 ] - [ -0.0000002500000000, -0.0000002500000000, 0.0009626400000000 ] - [ 0.0000077300000000, 0.0000077300000000, -0.0003339400000000 ] - [ 0.0000022900000000, -0.0000022900000000, 0.0006140200000000 ] - [ -0.0000022900000000, 0.0000022900000000, 0.0006140200000000 ] - [ -0.0000077300000000, -0.0000077300000000, -0.0003339400000000 ] - [ -0.0000526600000000, -0.0000526600000000, 0.0051701900000000 ] - [ 0.0000200500000000, 0.0000183800000000, 0.0013283900000000 ] - [ 0.0000183800000000, 0.0000200500000000, 0.0013283900000000 ] - [ 0.0000109400000000, 0.0000109400000000, -0.0002966600000000 ] - [ 0.0000064300000000, 0.0000064300000000, -0.0020400500000000 ] - [ 0.0000063100000000, 0.0000096500000000, -0.0013249600000000 ] - [ 0.0000096500000000, 0.0000063100000000, -0.0013249600000000 ] - [ 0.0000044200000000, 0.0000044200000000, -0.0001445800000000 ] - [ -0.0028604800000000, 0.0028604800000000, -0.0061921100000000 ] - [ 0.0005807100000000, 0.0004902700000000, 0.0000031300000000 ] - [ -0.0004902700000000, -0.0005807100000000, 0.0000031300000000 ] - [ 0.0001209000000000, -0.0001209000000000, 0.0000087600000000 ] - [ 0.0027809000000000, -0.0027809000000000, -0.0061435400000000 ] - [ -0.0006053400000000, -0.0004625000000000, -0.0000192500000000 ] - [ 0.0004625000000000, 0.0006053400000000, -0.0000192500000000 ] - [ -0.0001386300000000, 0.0001386300000000, -0.0000205700000000 ] - [ 0.0028604800000000, -0.0028604800000000, -0.0061921100000000 ] - [ -0.0005807100000000, -0.0004902700000000, 0.0000031300000000 ] - [ 0.0004902700000000, 0.0005807100000000, 0.0000031300000000 ] - [ -0.0001209000000000, 0.0001209000000000, 0.0000087600000000 ] - [ -0.0027809000000000, 0.0027809000000000, -0.0061435400000000 ] - [ 0.0006053400000000, 0.0004625000000000, -0.0000192500000000 ] - [ -0.0004625000000000, -0.0006053400000000, -0.0000192500000000 ] - [ 0.0001386300000000, -0.0001386300000000, -0.0000205700000000 ] - [ 0.0000526600000000, 0.0000526600000000, 0.0051701900000000 ] - [ -0.0000200500000000, -0.0000183800000000, 0.0013283900000000 ] - [ -0.0000183800000000, -0.0000200500000000, 0.0013283900000000 ] - [ -0.0000109400000000, -0.0000109400000000, -0.0002966600000000 ] - [ -0.0000064300000000, -0.0000064300000000, -0.0020400500000000 ] - [ -0.0000063100000000, -0.0000096500000000, -0.0013249600000000 ] - [ -0.0000096500000000, -0.0000063100000000, -0.0013249600000000 ] - [ -0.0000044200000000, -0.0000044200000000, -0.0001445800000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0043612000000000, -0.0022679300000000, -0.0032454500000000 ] - [ 0.0007527800000000, -0.0000504000000000, 0.0003360500000000 ] - [ -0.0043783900000000, -0.0022762700000000, 0.0032597900000000 ] - [ 0.0007524700000000, -0.0000427500000000, -0.0003315900000000 ] - [ -0.0009051100000000, 0.0000985400000000, 0.0005169000000000 ] - [ 0.0005984000000000, -0.0002069300000000, 0.0001899300000000 ] - [ -0.0009092900000000, 0.0000983900000000, -0.0005186200000000 ] - [ 0.0005970200000000, -0.0002059200000000, -0.0001904600000000 ] - [ -0.0043612000000000, -0.0022679300000000, 0.0032454500000000 ] - [ 0.0007527800000000, -0.0000504000000000, -0.0003360500000000 ] - [ -0.0043783900000000, -0.0022762700000000, -0.0032597900000000 ] - [ 0.0007524700000000, -0.0000427500000000, 0.0003315900000000 ] - [ -0.0009051100000000, 0.0000985400000000, -0.0005169000000000 ] - [ 0.0005984000000000, -0.0002069300000000, -0.0001899300000000 ] - [ -0.0009092900000000, 0.0000983900000000, 0.0005186200000000 ] - [ 0.0005970200000000, -0.0002059200000000, 0.0001904600000000 ] - [ -0.0053230900000000, 0.0036453900000000, 0.0000311100000000 ] - [ 0.0012106500000000, 0.0007059200000000, -0.0000005500000000 ] - [ -0.0009572700000000, -0.0011449400000000, 0.0000001400000000 ] - [ 0.0006336400000000, -0.0002145000000000, 0.0000045400000000 ] - [ -0.0053230900000000, 0.0036453900000000, -0.0000311100000000 ] - [ 0.0012106500000000, 0.0007059200000000, 0.0000005500000000 ] - [ -0.0009572700000000, -0.0011449400000000, -0.0000001400000000 ] - [ 0.0006336400000000, -0.0002145000000000, -0.0000045400000000 ] - [ -0.0005543500000000, 0.0016138600000000, 0.0000000000000000 ] - [ 0.0065039400000000, -0.0056246300000000, 0.0000000000000000 ] - [ 0.0065072500000000, -0.0055342700000000, 0.0000000000000000 ] - [ -0.0005683300000000, 0.0016146700000000, 0.0000000000000000 ] - [ 0.0002076500000000, 0.0000180800000000, 0.0000000000000000 ] - [ -0.0000295400000000, 0.0000945400000000, 0.0000000000000000 ] - [ -0.0000182500000000, 0.0000942500000000, 0.0000000000000000 ] - [ 0.0002006800000000, 0.0000246000000000, 0.0000000000000000 ] - [ 0.0077219100000000, 0.0022295700000000, 0.0048506600000000 ] - [ 0.0077889600000000, 0.0022610500000000, -0.0049416000000000 ] - [ -0.0000169800000000, -0.0006995900000000, -0.0004822500000000 ] - [ -0.0000235600000000, -0.0006904200000000, 0.0004904200000000 ] - [ 0.0001090300000000, 0.0003797800000000, -0.0006681800000000 ] - [ 0.0000945400000000, 0.0003822400000000, 0.0006671700000000 ] - [ 0.0001739400000000, -0.0004122800000000, -0.0003057200000000 ] - [ 0.0001594200000000, -0.0004077100000000, 0.0003021400000000 ] - [ 0.0077219100000000, 0.0022295700000000, -0.0048506600000000 ] - [ 0.0077889600000000, 0.0022610500000000, 0.0049416000000000 ] - [ -0.0000169800000000, -0.0006995900000000, 0.0004822500000000 ] - [ -0.0000235600000000, -0.0006904200000000, -0.0004904200000000 ] - [ 0.0001090300000000, 0.0003797800000000, 0.0006681800000000 ] - [ 0.0000945400000000, 0.0003822400000000, -0.0006671700000000 ] - [ 0.0001739400000000, -0.0004122800000000, 0.0003057200000000 ] - [ 0.0001594200000000, -0.0004077100000000, -0.0003021400000000 ] - [ -0.4739921800000000, 0.3788982700000000, 0.0000000000000000 ] - [ 0.0032775000000000, -0.0041683600000000, 0.0000000000000000 ] - [ 0.0053920400000000, -0.0042366000000000, 0.0000000000000000 ] - [ 0.0011601100000000, -0.0010015300000000, 0.0000000000000000 ] - [ -0.0014242000000000, 0.0010628000000000, 0.0000000000000000 ] - [ 0.0003983600000000, 0.0002765500000000, 0.0000000000000000 ] - [ -0.0010882500000000, 0.0002835900000000, 0.0000000000000000 ] - [ 0.0014125100000000, -0.0012846400000000, 0.0000000000000000 ] - [ 0.0014041100000000, 0.0007727300000000, -0.0003172300000000 ] - [ 0.0013956600000000, -0.0007800000000000, -0.0014848700000000 ] - [ 0.0014710600000000, -0.0007230000000000, 0.0014994400000000 ] - [ 0.0013549800000000, 0.0007173100000000, 0.0003165500000000 ] - [ 0.0014041100000000, 0.0007727300000000, 0.0003172300000000 ] - [ 0.0013956600000000, -0.0007800000000000, 0.0014848700000000 ] - [ 0.0014710600000000, -0.0007230000000000, -0.0014994400000000 ] - [ 0.0013549800000000, 0.0007173100000000, -0.0003165500000000 ] - [ 0.0020720400000000, -0.0031486100000000, 0.0005993700000000 ] - [ -0.0027149500000000, 0.0001915400000000, -0.0017525700000000 ] - [ -0.0001853600000000, 0.0025250100000000, 0.0024433600000000 ] - [ -0.0013252200000000, -0.0000131100000000, 0.0000609100000000 ] - [ 0.0020720400000000, -0.0031486100000000, -0.0005993700000000 ] - [ -0.0027149500000000, 0.0001915400000000, 0.0017525700000000 ] - [ -0.0001853600000000, 0.0025250100000000, -0.0024433600000000 ] - [ -0.0013252200000000, -0.0000131100000000, -0.0000609100000000 ] - [ 0.2301964400000000, -0.1947789200000000, 0.0000000000000000 ] - [ -0.0052293100000000, 0.0001719700000000, 0.0000000000000000 ] - [ 0.0011926000000000, 0.0066716100000000, 0.0000000000000000 ] - [ -0.0016600200000000, 0.0014446400000000, 0.0000000000000000 ] - [ 0.0013145600000000, -0.0009254300000000, 0.0000000000000000 ] - [ -0.0007538400000000, -0.0003179500000000, 0.0000000000000000 ] - [ 0.0010754800000000, -0.0000282400000000, 0.0000000000000000 ] - [ -0.0014158400000000, 0.0011264900000000, 0.0000000000000000 ] - [ 0.2234073600000000, -0.1841900500000000, 0.0000000000000000 ] - [ -0.0052460100000000, 0.0001479800000000, 0.0000000000000000 ] - [ 0.0011913100000000, 0.0066637200000000, 0.0000000000000000 ] - [ -0.0016403600000000, 0.0014440300000000, 0.0000000000000000 ] - [ 0.0012925000000000, -0.0009700700000000, 0.0000000000000000 ] - [ -0.0007441900000000, -0.0002989800000000, 0.0000000000000000 ] - [ 0.0010463400000000, -0.0000715900000000, 0.0000000000000000 ] - [ -0.0014067600000000, 0.0011389300000000, 0.0000000000000000 ] - [ 0.0020148200000000, -0.0031551500000000, -0.0005915200000000 ] - [ -0.0026748700000000, 0.0002312600000000, 0.0017481400000000 ] - [ -0.0002311700000000, 0.0025229100000000, -0.0024681300000000 ] - [ -0.0013015400000000, -0.0000017900000000, -0.0000885500000000 ] - [ 0.0020148200000000, -0.0031551500000000, 0.0005915200000000 ] - [ -0.0026748700000000, 0.0002312600000000, -0.0017481400000000 ] - [ -0.0002311700000000, 0.0025229100000000, 0.0024681300000000 ] - [ -0.0013015400000000, -0.0000017900000000, 0.0000885500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0010840000000000, 0.0027495100000000, 0.0010815100000000 ] - [ 0.0002571300000000, -0.0001540600000000, -0.0000058100000000 ] - [ 0.0010840000000000, -0.0027495100000000, 0.0010815100000000 ] - [ -0.0002571300000000, 0.0001540600000000, -0.0000058100000000 ] - [ 0.0003939000000000, -0.0001802800000000, 0.0000637400000000 ] - [ -0.0002288400000000, 0.0001476300000000, 0.0000129800000000 ] - [ -0.0003939000000000, 0.0001802800000000, 0.0000637400000000 ] - [ 0.0002288400000000, -0.0001476300000000, 0.0000129800000000 ] - [ 0.0010861700000000, -0.0027810000000000, 0.0010478200000000 ] - [ -0.0002636500000000, 0.0001597200000000, -0.0000154000000000 ] - [ -0.0010861700000000, 0.0027810000000000, 0.0010478200000000 ] - [ 0.0002636500000000, -0.0001597200000000, -0.0000154000000000 ] - [ -0.0003839900000000, 0.0001780000000000, 0.0000657700000000 ] - [ 0.0002245100000000, -0.0001445100000000, 0.0000157100000000 ] - [ 0.0003839900000000, -0.0001780000000000, 0.0000657700000000 ] - [ -0.0002245100000000, 0.0001445100000000, 0.0000157100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0097613600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000189700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000189700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000133300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100649700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000098700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000098700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000074900000000 ] - [ 0.0000097800000000, 0.0000097800000000, -0.0005922700000000 ] - [ 0.0000119200000000, -0.0000119200000000, 0.0009618500000000 ] - [ -0.0000119200000000, 0.0000119200000000, 0.0009618500000000 ] - [ -0.0000097800000000, -0.0000097800000000, -0.0005922700000000 ] - [ -0.0000021700000000, -0.0000021700000000, 0.0006148400000000 ] - [ -0.0000003200000000, 0.0000003200000000, -0.0003330100000000 ] - [ 0.0000003200000000, -0.0000003200000000, -0.0003330100000000 ] - [ 0.0000021700000000, 0.0000021700000000, 0.0006148400000000 ] - [ 0.0027495100000000, -0.0010840000000000, 0.0010815100000000 ] - [ -0.0027495100000000, 0.0010840000000000, 0.0010815100000000 ] - [ -0.0001540600000000, 0.0002571300000000, -0.0000058100000000 ] - [ 0.0001540600000000, -0.0002571300000000, -0.0000058100000000 ] - [ -0.0001802800000000, 0.0003939000000000, 0.0000637400000000 ] - [ 0.0001802800000000, -0.0003939000000000, 0.0000637400000000 ] - [ 0.0001476300000000, -0.0002288400000000, 0.0000129800000000 ] - [ -0.0001476300000000, 0.0002288400000000, 0.0000129800000000 ] - [ -0.0027810000000000, 0.0010861700000000, 0.0010478200000000 ] - [ 0.0027810000000000, -0.0010861700000000, 0.0010478200000000 ] - [ 0.0001597200000000, -0.0002636500000000, -0.0000154000000000 ] - [ -0.0001597200000000, 0.0002636500000000, -0.0000154000000000 ] - [ 0.0001780000000000, -0.0003839900000000, 0.0000657700000000 ] - [ -0.0001780000000000, 0.0003839900000000, 0.0000657700000000 ] - [ -0.0001445100000000, 0.0002245100000000, 0.0000157100000000 ] - [ 0.0001445100000000, -0.0002245100000000, 0.0000157100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1035807800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002661900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002661900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002313700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003055100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002837800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002837800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002569900000000 ] - [ 0.0014692500000000, 0.0014692500000000, -0.0005124600000000 ] - [ 0.0003141800000000, -0.0003141800000000, -0.0005210100000000 ] - [ -0.0003141800000000, 0.0003141800000000, -0.0005210100000000 ] - [ -0.0014692500000000, -0.0014692500000000, -0.0005124600000000 ] - [ -0.0015093100000000, -0.0015093100000000, -0.0005393000000000 ] - [ -0.0003209600000000, 0.0003209600000000, -0.0005305100000000 ] - [ 0.0003209600000000, -0.0003209600000000, -0.0005305100000000 ] - [ 0.0015093100000000, 0.0015093100000000, -0.0005393000000000 ] - [ 0.0011030600000000, 0.0011030600000000, -0.0003353400000000 ] - [ 0.0007645200000000, 0.0000593900000000, 0.0008152300000000 ] - [ 0.0000593900000000, 0.0007645200000000, 0.0008152300000000 ] - [ -0.0009026400000000, -0.0009026400000000, 0.0000495300000000 ] - [ -0.0011321200000000, -0.0011321200000000, -0.0003230400000000 ] - [ -0.0007606400000000, -0.0000465300000000, 0.0008394200000000 ] - [ -0.0000465300000000, -0.0007606400000000, 0.0008394200000000 ] - [ 0.0009415500000000, 0.0009415500000000, 0.0000701700000000 ] - [ -0.0008715800000000, 0.0008715800000000, 0.0359670400000000 ] - [ -0.0000153700000000, 0.0000046800000000, 0.0000229000000000 ] - [ -0.0000046800000000, 0.0000153700000000, 0.0000229000000000 ] - [ -0.0000158600000000, 0.0000158600000000, 0.0000710700000000 ] - [ -0.0000096500000000, 0.0000096500000000, -0.0001406100000000 ] - [ -0.0000055000000000, 0.0000009700000000, -0.0000643300000000 ] - [ -0.0000009700000000, 0.0000055000000000, -0.0000643300000000 ] - [ -0.0000045600000000, 0.0000045600000000, 0.0000239700000000 ] - [ 0.0008715800000000, -0.0008715800000000, 0.0359670400000000 ] - [ 0.0000153700000000, -0.0000046800000000, 0.0000229000000000 ] - [ 0.0000046800000000, -0.0000153700000000, 0.0000229000000000 ] - [ 0.0000158600000000, -0.0000158600000000, 0.0000710700000000 ] - [ 0.0000096500000000, -0.0000096500000000, -0.0001406100000000 ] - [ 0.0000055000000000, -0.0000009700000000, -0.0000643300000000 ] - [ 0.0000009700000000, -0.0000055000000000, -0.0000643300000000 ] - [ 0.0000045600000000, -0.0000045600000000, 0.0000239700000000 ] - [ -0.0011030600000000, -0.0011030600000000, -0.0003353400000000 ] - [ -0.0007645200000000, -0.0000593900000000, 0.0008152300000000 ] - [ -0.0000593900000000, -0.0007645200000000, 0.0008152300000000 ] - [ 0.0009026400000000, 0.0009026400000000, 0.0000495300000000 ] - [ 0.0011321200000000, 0.0011321200000000, -0.0003230400000000 ] - [ 0.0007606400000000, 0.0000465300000000, 0.0008394200000000 ] - [ 0.0000465300000000, 0.0007606400000000, 0.0008394200000000 ] - [ -0.0009415500000000, -0.0009415500000000, 0.0000701700000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003149100000000, -0.0009326400000000, -0.0003054200000000 ] - [ -0.0005709900000000, -0.0002339800000000, 0.0000421800000000 ] - [ 0.0066473700000000, 0.0003246100000000, 0.0003842400000000 ] - [ -0.0032593000000000, 0.0022560000000000, -0.0020026600000000 ] - [ -0.0000994500000000, -0.0004283800000000, -0.0002567900000000 ] - [ -0.0001462700000000, -0.0001764100000000, 0.0003275500000000 ] - [ 0.0003625300000000, 0.0006885600000000, -0.0007363900000000 ] - [ -0.0002656100000000, -0.0000890800000000, 0.0005778000000000 ] - [ -0.0000994500000000, -0.0004283800000000, 0.0002567900000000 ] - [ -0.0001462700000000, -0.0001764100000000, -0.0003275500000000 ] - [ 0.0003625300000000, 0.0006885600000000, 0.0007363900000000 ] - [ -0.0002656100000000, -0.0000890800000000, -0.0005778000000000 ] - [ 0.0003149100000000, -0.0009326400000000, 0.0003054200000000 ] - [ -0.0005709900000000, -0.0002339800000000, -0.0000421800000000 ] - [ 0.0066473700000000, 0.0003246100000000, -0.0003842400000000 ] - [ -0.0032593000000000, 0.0022560000000000, 0.0020026600000000 ] - [ 0.0182610300000000, 0.0125164000000000, 0.0000000000000000 ] - [ -0.0023654200000000, 0.0007603200000000, 0.0000000000000000 ] - [ 0.0011705700000000, 0.0021904700000000, 0.0000000000000000 ] - [ -0.0050588500000000, -0.0036127400000000, 0.0000000000000000 ] - [ 0.0003992000000000, -0.0001537400000000, 0.0000000000000000 ] - [ -0.0003479100000000, 0.0001842900000000, 0.0000000000000000 ] - [ 0.0000112400000000, 0.0000117300000000, 0.0000000000000000 ] - [ -0.0000990100000000, 0.0000676300000000, 0.0000000000000000 ] - [ -0.0007227600000000, -0.0001467200000000, 0.0001251900000000 ] - [ 0.0010054300000000, -0.0006065000000000, -0.0004840500000000 ] - [ -0.0015328500000000, 0.0007064500000000, 0.0006062900000000 ] - [ 0.0026675000000000, 0.0004381800000000, -0.0027997100000000 ] - [ -0.0007227600000000, -0.0001467200000000, -0.0001251900000000 ] - [ 0.0010054300000000, -0.0006065000000000, 0.0004840500000000 ] - [ -0.0015328500000000, 0.0007064500000000, -0.0006062900000000 ] - [ 0.0026675000000000, 0.0004381800000000, 0.0027997100000000 ] - [ -0.0014877200000000, -0.0006473200000000, 0.0002612900000000 ] - [ 0.0073888000000000, -0.0018286400000000, 0.0012387200000000 ] - [ -0.0008199800000000, 0.0005591600000000, 0.0008682600000000 ] - [ 0.0032925900000000, -0.0017894000000000, -0.0030047400000000 ] - [ -0.0010576600000000, -0.0004549200000000, -0.0002161700000000 ] - [ 0.0010555100000000, 0.0003231600000000, 0.0000195900000000 ] - [ -0.0004783200000000, -0.0000847600000000, 0.0001187300000000 ] - [ 0.0006315100000000, 0.0000638000000000, 0.0003217200000000 ] - [ -0.0010576600000000, -0.0004549200000000, 0.0002161700000000 ] - [ 0.0010555100000000, 0.0003231600000000, -0.0000195900000000 ] - [ -0.0004783200000000, -0.0000847600000000, -0.0001187300000000 ] - [ 0.0006315100000000, 0.0000638000000000, -0.0003217200000000 ] - [ -0.0014877200000000, -0.0006473200000000, -0.0002612900000000 ] - [ 0.0073888000000000, -0.0018286400000000, -0.0012387200000000 ] - [ -0.0008199800000000, 0.0005591600000000, -0.0008682600000000 ] - [ 0.0032925900000000, -0.0017894000000000, 0.0030047400000000 ] - [ 0.0020398000000000, -0.0031771200000000, 0.0011025000000000 ] - [ -0.0026896400000000, 0.0025278400000000, 0.0007565900000000 ] - [ -0.0002026300000000, 0.0002367500000000, 0.0000439300000000 ] - [ -0.0013362100000000, -0.0000106600000000, -0.0009337200000000 ] - [ 0.0020398000000000, -0.0031771200000000, -0.0011025000000000 ] - [ -0.0026896400000000, 0.0025278400000000, -0.0007565900000000 ] - [ -0.0002026300000000, 0.0002367500000000, -0.0000439300000000 ] - [ -0.0013362100000000, -0.0000106600000000, 0.0009337200000000 ] - [ -0.0016433500000000, -0.0014442700000000, 0.0000000000000000 ] - [ 0.0011968600000000, -0.0001627000000000, 0.0000000000000000 ] - [ -0.0052378100000000, -0.0066173700000000, 0.0000000000000000 ] - [ 0.2301673300000000, 0.1947282700000000, 0.0000000000000000 ] - [ -0.0013785800000000, -0.0011145400000000, 0.0000000000000000 ] - [ 0.0010344600000000, 0.0003110900000000, 0.0000000000000000 ] - [ -0.0007906500000000, 0.0000296600000000, 0.0000000000000000 ] - [ 0.0013526600000000, 0.0009604100000000, 0.0000000000000000 ] - [ -0.3073657400000000, -0.2302283500000000, 0.0000000000000000 ] - [ 0.0054061800000000, 0.0019690600000000, 0.0000000000000000 ] - [ -0.0033792800000000, 0.0019725300000000, 0.0000000000000000 ] - [ 0.0029346000000000, 0.0010633300000000, 0.0000000000000000 ] - [ -0.0017898100000000, -0.0009015900000000, 0.0000000000000000 ] - [ 0.0015805200000000, -0.0000073000000000, 0.0000000000000000 ] - [ -0.0009935900000000, -0.0000026500000000, 0.0000000000000000 ] - [ 0.0013801700000000, 0.0008929200000000, 0.0000000000000000 ] - [ -0.0023332200000000, 0.0025182200000000, -0.0013526100000000 ] - [ 0.0025970200000000, -0.0010234600000000, -0.0002394700000000 ] - [ -0.0023316000000000, -0.0020133500000000, -0.0009015500000000 ] - [ 0.0026063900000000, -0.0001584300000000, 0.0009913400000000 ] - [ -0.0023332200000000, 0.0025182200000000, 0.0013526100000000 ] - [ 0.0025970200000000, -0.0010234600000000, 0.0002394700000000 ] - [ -0.0023316000000000, -0.0020133500000000, 0.0009015500000000 ] - [ 0.0026063900000000, -0.0001584300000000, -0.0009913400000000 ] - [ 0.0022278200000000, 0.0020041700000000, -0.0050266000000000 ] - [ 0.0022358600000000, -0.0025056700000000, 0.0030727600000000 ] - [ 0.0004437400000000, 0.0001388500000000, -0.0001900500000000 ] - [ 0.0004411700000000, 0.0010292400000000, 0.0020312100000000 ] - [ 0.0022278200000000, 0.0020041700000000, 0.0050266000000000 ] - [ 0.0022358600000000, -0.0025056700000000, -0.0030727600000000 ] - [ 0.0004437400000000, 0.0001388500000000, 0.0001900500000000 ] - [ 0.0004411700000000, 0.0010292400000000, -0.0020312100000000 ] - [ 0.0026819000000000, 0.0034846500000000, 0.0000000000000000 ] - [ 0.0000338000000000, -0.0033717200000000, 0.0000000000000000 ] - [ 0.0102442900000000, -0.0033547400000000, 0.0000000000000000 ] - [ 0.0193082800000000, 0.0347643900000000, 0.0000000000000000 ] - [ 0.0013980900000000, 0.0014409400000000, 0.0000000000000000 ] - [ -0.0010352300000000, -0.0003569200000000, 0.0000000000000000 ] - [ 0.0007846800000000, -0.0003396700000000, 0.0000000000000000 ] - [ -0.0011081300000000, -0.0006949100000000, 0.0000000000000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003158900000000, 0.0009356800000000, 0.0003025500000000 ] - [ 0.0005716100000000, 0.0002305000000000, -0.0000404100000000 ] - [ -0.0069295200000000, -0.0000918300000000, -0.0000679600000000 ] - [ 0.0032470800000000, -0.0022562800000000, 0.0019973000000000 ] - [ 0.0001004500000000, 0.0004290900000000, 0.0002550500000000 ] - [ 0.0001434300000000, 0.0001761200000000, -0.0003325100000000 ] - [ -0.0003636900000000, -0.0006889300000000, 0.0007308200000000 ] - [ 0.0002629300000000, 0.0000911300000000, -0.0005744800000000 ] - [ 0.0001004500000000, 0.0004290900000000, -0.0002550500000000 ] - [ 0.0001434300000000, 0.0001761200000000, 0.0003325100000000 ] - [ -0.0003636900000000, -0.0006889300000000, -0.0007308200000000 ] - [ 0.0002629300000000, 0.0000911300000000, 0.0005744800000000 ] - [ -0.0003158900000000, 0.0009356800000000, -0.0003025500000000 ] - [ 0.0005716100000000, 0.0002305000000000, 0.0000404100000000 ] - [ -0.0069295200000000, -0.0000918300000000, 0.0000679600000000 ] - [ 0.0032470800000000, -0.0022562800000000, -0.0019973000000000 ] - [ -0.0188594900000000, -0.0133912500000000, 0.0000000000000000 ] - [ 0.0023403900000000, -0.0007458900000000, 0.0000000000000000 ] - [ -0.0011691100000000, -0.0021859800000000, 0.0000000000000000 ] - [ 0.0050434200000000, 0.0036004900000000, 0.0000000000000000 ] - [ -0.0004033000000000, 0.0001552300000000, 0.0000000000000000 ] - [ 0.0003478800000000, -0.0001885700000000, 0.0000000000000000 ] - [ -0.0000080300000000, -0.0000099900000000, 0.0000000000000000 ] - [ 0.0000978000000000, -0.0000646600000000, 0.0000000000000000 ] - [ 0.0007213900000000, 0.0001472200000000, -0.0001267600000000 ] - [ -0.0010032800000000, 0.0006047900000000, 0.0004830000000000 ] - [ 0.0015307000000000, -0.0007059700000000, -0.0006087800000000 ] - [ -0.0026410700000000, -0.0004228400000000, 0.0028137500000000 ] - [ 0.0007213900000000, 0.0001472200000000, 0.0001267600000000 ] - [ -0.0010032800000000, 0.0006047900000000, -0.0004830000000000 ] - [ 0.0015307000000000, -0.0007059700000000, 0.0006087800000000 ] - [ -0.0026410700000000, -0.0004228400000000, -0.0028137500000000 ] - [ 0.0014929200000000, 0.0006441100000000, -0.0002668700000000 ] - [ -0.0073674800000000, 0.0017054800000000, -0.0011579300000000 ] - [ 0.0008180900000000, -0.0005599900000000, -0.0008724100000000 ] - [ -0.0032813500000000, 0.0017992000000000, 0.0029966100000000 ] - [ 0.0010567500000000, 0.0004546100000000, 0.0002133200000000 ] - [ -0.0010566000000000, -0.0003287700000000, -0.0000198700000000 ] - [ 0.0004774100000000, 0.0000874700000000, -0.0001155400000000 ] - [ -0.0006275800000000, -0.0000642300000000, -0.0003221800000000 ] - [ 0.0010567500000000, 0.0004546100000000, -0.0002133200000000 ] - [ -0.0010566000000000, -0.0003287700000000, 0.0000198700000000 ] - [ 0.0004774100000000, 0.0000874700000000, 0.0001155400000000 ] - [ -0.0006275800000000, -0.0000642300000000, 0.0003221800000000 ] - [ 0.0014929200000000, 0.0006441100000000, 0.0002668700000000 ] - [ -0.0073674800000000, 0.0017054800000000, 0.0011579300000000 ] - [ 0.0008180900000000, -0.0005599900000000, 0.0008724100000000 ] - [ -0.0032813500000000, 0.0017992000000000, -0.0029966100000000 ] - [ -0.0020281400000000, 0.0031796100000000, -0.0011230400000000 ] - [ 0.0026878000000000, -0.0025294500000000, -0.0007606900000000 ] - [ 0.0001870800000000, -0.0002275000000000, -0.0000503500000000 ] - [ 0.0013261100000000, 0.0000080700000000, 0.0009232100000000 ] - [ -0.0020281400000000, 0.0031796100000000, 0.0011230400000000 ] - [ 0.0026878000000000, -0.0025294500000000, 0.0007606900000000 ] - [ 0.0001870800000000, -0.0002275000000000, 0.0000503500000000 ] - [ 0.0013261100000000, 0.0000080700000000, -0.0009232100000000 ] - [ 0.0016510600000000, 0.0014515300000000, 0.0000000000000000 ] - [ -0.0012074100000000, 0.0001557900000000, 0.0000000000000000 ] - [ 0.0052448200000000, 0.0066362200000000, 0.0000000000000000 ] - [ -0.2234588700000000, -0.1841993500000000, 0.0000000000000000 ] - [ 0.0013770500000000, 0.0011150600000000, 0.0000000000000000 ] - [ -0.0010338500000000, -0.0003125100000000, 0.0000000000000000 ] - [ 0.0007834200000000, -0.0000415500000000, 0.0000000000000000 ] - [ -0.0013413200000000, -0.0009486200000000, 0.0000000000000000 ] - [ 0.3018627300000000, 0.2198982200000000, 0.0000000000000000 ] - [ -0.0053851900000000, -0.0019241600000000, 0.0000000000000000 ] - [ 0.0034191500000000, -0.0019302100000000, 0.0000000000000000 ] - [ -0.0028910200000000, -0.0010228100000000, 0.0000000000000000 ] - [ 0.0018036200000000, 0.0009530900000000, 0.0000000000000000 ] - [ -0.0015295500000000, 0.0000451900000000, 0.0000000000000000 ] - [ 0.0010339500000000, 0.0000484400000000, 0.0000000000000000 ] - [ -0.0013354500000000, -0.0008418000000000, 0.0000000000000000 ] - [ 0.0022929300000000, -0.0024682400000000, 0.0013534700000000 ] - [ -0.0026356800000000, 0.0010695900000000, 0.0002440500000000 ] - [ 0.0022986500000000, 0.0020203700000000, 0.0008919100000000 ] - [ -0.0026402400000000, 0.0001871600000000, -0.0009957500000000 ] - [ 0.0022929300000000, -0.0024682400000000, -0.0013534700000000 ] - [ -0.0026356800000000, 0.0010695900000000, -0.0002440500000000 ] - [ 0.0022986500000000, 0.0020203700000000, -0.0008919100000000 ] - [ -0.0026402400000000, 0.0001871600000000, 0.0009957500000000 ] - [ -0.0022002600000000, -0.0020348400000000, 0.0050654700000000 ] - [ -0.0021942200000000, 0.0024702100000000, -0.0030688100000000 ] - [ -0.0003902100000000, -0.0001898300000000, 0.0001929500000000 ] - [ -0.0004016400000000, -0.0010630500000000, -0.0020238300000000 ] - [ -0.0022002600000000, -0.0020348400000000, -0.0050654700000000 ] - [ -0.0021942200000000, 0.0024702100000000, 0.0030688100000000 ] - [ -0.0003902100000000, -0.0001898300000000, -0.0001929500000000 ] - [ -0.0004016400000000, -0.0010630500000000, 0.0020238300000000 ] - [ -0.0027281200000000, -0.0035249300000000, 0.0000000000000000 ] - [ -0.0000747300000000, 0.0033249100000000, 0.0000000000000000 ] - [ -0.0103170500000000, 0.0033469600000000, 0.0000000000000000 ] - [ -0.0193455100000000, -0.0343788500000000, 0.0000000000000000 ] - [ -0.0014407100000000, -0.0014760200000000, 0.0000000000000000 ] - [ 0.0009886000000000, 0.0003005600000000, 0.0000000000000000 ] - [ -0.0007951300000000, 0.0002969500000000, 0.0000000000000000 ] - [ 0.0010530200000000, 0.0006411900000000, 0.0000000000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002375200000000, 0.0004313000000000, 0.0009578300000000 ] - [ 0.0001338900000000, 0.0002978100000000, 0.0003619500000000 ] - [ -0.0016247300000000, 0.0009363800000000, 0.0075608200000000 ] - [ -0.0003030700000000, -0.0008124700000000, 0.0005097600000000 ] - [ -0.0002470700000000, -0.0004204200000000, -0.0009531400000000 ] - [ -0.0001140200000000, -0.0002641500000000, -0.0003706800000000 ] - [ -0.0001090600000000, 0.0002961800000000, -0.0014845500000000 ] - [ 0.0001995300000000, 0.0005248600000000, -0.0005339000000000 ] - [ 0.0002483000000000, 0.0004223200000000, -0.0009524500000000 ] - [ 0.0001151400000000, 0.0002673000000000, -0.0003689500000000 ] - [ 0.0001138900000000, -0.0002994500000000, -0.0014937600000000 ] - [ -0.0002020600000000, -0.0005299600000000, -0.0005319800000000 ] - [ -0.0002366000000000, -0.0004298900000000, 0.0009512600000000 ] - [ -0.0001324200000000, -0.0002931000000000, 0.0003591900000000 ] - [ 0.0013747100000000, -0.0007566000000000, 0.0073528000000000 ] - [ 0.0003151800000000, 0.0007830800000000, 0.0004817500000000 ] - [ 0.0000172100000000, 0.0000172100000000, 0.0051867400000000 ] - [ -0.0000002100000000, -0.0000013600000000, 0.0013343600000000 ] - [ -0.0000013600000000, -0.0000002100000000, 0.0013343600000000 ] - [ 0.0000179100000000, 0.0000179100000000, -0.0003020100000000 ] - [ 0.0000001000000000, 0.0000001000000000, -0.0020595800000000 ] - [ -0.0000000100000000, 0.0000006500000000, -0.0013304500000000 ] - [ 0.0000006500000000, -0.0000000100000000, -0.0013304500000000 ] - [ -0.0000003100000000, -0.0000003100000000, -0.0001350600000000 ] - [ 0.0002372300000000, 0.0002372300000000, -0.0000052200000000 ] - [ -0.0007358600000000, 0.0007712900000000, -0.0000061900000000 ] - [ 0.0007712900000000, -0.0007358600000000, -0.0000061900000000 ] - [ -0.0036158800000000, -0.0036158800000000, -0.0061876900000000 ] - [ -0.0002342700000000, -0.0002342700000000, -0.0000088300000000 ] - [ 0.0007300200000000, -0.0007645500000000, -0.0000097600000000 ] - [ -0.0007645500000000, 0.0007300200000000, -0.0000097600000000 ] - [ 0.0035704300000000, 0.0035704300000000, -0.0061434500000000 ] - [ 0.0004313000000000, 0.0002375200000000, 0.0009578300000000 ] - [ 0.0009363800000000, -0.0016247300000000, 0.0075608200000000 ] - [ 0.0002978100000000, 0.0001338900000000, 0.0003619500000000 ] - [ -0.0008124700000000, -0.0003030700000000, 0.0005097600000000 ] - [ -0.0004204200000000, -0.0002470700000000, -0.0009531400000000 ] - [ 0.0002961800000000, -0.0001090600000000, -0.0014845500000000 ] - [ -0.0002641500000000, -0.0001140200000000, -0.0003706800000000 ] - [ 0.0005248600000000, 0.0001995300000000, -0.0005339000000000 ] - [ 0.0004223200000000, 0.0002483000000000, -0.0009524500000000 ] - [ -0.0002994500000000, 0.0001138900000000, -0.0014937600000000 ] - [ 0.0002673000000000, 0.0001151400000000, -0.0003689500000000 ] - [ -0.0005299600000000, -0.0002020600000000, -0.0005319800000000 ] - [ -0.0004298900000000, -0.0002366000000000, 0.0009512600000000 ] - [ -0.0007566000000000, 0.0013747100000000, 0.0073528000000000 ] - [ -0.0002931000000000, -0.0001324200000000, 0.0003591900000000 ] - [ 0.0007830800000000, 0.0003151800000000, 0.0004817500000000 ] - [ 0.0005979600000000, 0.0005979600000000, -0.0003278400000000 ] - [ -0.0017490600000000, 0.0024638700000000, 0.0008285000000000 ] - [ 0.0024638700000000, -0.0017490600000000, 0.0008285000000000 ] - [ 0.0000729300000000, 0.0000729300000000, 0.0000609200000000 ] - [ -0.0005876600000000, -0.0005876600000000, -0.0003275400000000 ] - [ 0.0017421800000000, -0.0024511900000000, 0.0008261300000000 ] - [ -0.0024511900000000, 0.0017421800000000, 0.0008261300000000 ] - [ -0.0000686800000000, -0.0000686800000000, 0.0000555000000000 ] - [ -0.0000030000000000, -0.0000030000000000, 0.0000696800000000 ] - [ -0.0000002800000000, 0.0000048300000000, 0.0000185500000000 ] - [ 0.0000048300000000, -0.0000002800000000, 0.0000185500000000 ] - [ -0.0009566600000000, -0.0009566600000000, 0.0359619200000000 ] - [ 0.0000065600000000, 0.0000065600000000, 0.0000284000000000 ] - [ -0.0000037600000000, -0.0000012000000000, -0.0000600900000000 ] - [ -0.0000012000000000, -0.0000037600000000, -0.0000600900000000 ] - [ -0.0000032200000000, -0.0000032200000000, -0.0001366800000000 ] - [ 0.0011105400000000, 0.0011105400000000, -0.0593154800000000 ] - [ 0.0000100500000000, 0.0000161300000000, -0.0011932900000000 ] - [ 0.0000161300000000, 0.0000100500000000, -0.0011932900000000 ] - [ 0.0000108600000000, 0.0000108600000000, -0.0006473200000000 ] - [ 0.0000159400000000, 0.0000159400000000, 0.0023474600000000 ] - [ 0.0000130300000000, 0.0000188800000000, 0.0016087500000000 ] - [ 0.0000188800000000, 0.0000130300000000, 0.0016087500000000 ] - [ 0.0000085200000000, 0.0000085200000000, 0.0004985800000000 ] - [ -0.0009124600000000, -0.0030701700000000, 0.0026522000000000 ] - [ 0.0009764100000000, -0.0020263400000000, -0.0002433000000000 ] - [ -0.0013663500000000, 0.0050853800000000, 0.0026631400000000 ] - [ -0.0002576700000000, 0.0002065000000000, -0.0002440400000000 ] - [ 0.0008773600000000, 0.0030669100000000, 0.0026462700000000 ] - [ -0.0010004800000000, 0.0020406600000000, -0.0002349900000000 ] - [ 0.0013329400000000, -0.0050083600000000, 0.0026369100000000 ] - [ 0.0002203100000000, -0.0001760800000000, -0.0002327000000000 ] - [ -0.0030701700000000, -0.0009124600000000, 0.0026522000000000 ] - [ 0.0050853800000000, -0.0013663500000000, 0.0026631400000000 ] - [ -0.0020263400000000, 0.0009764100000000, -0.0002433000000000 ] - [ 0.0002065000000000, -0.0002576700000000, -0.0002440400000000 ] - [ 0.0030669100000000, 0.0008773600000000, 0.0026462700000000 ] - [ -0.0050083600000000, 0.0013329400000000, 0.0026369100000000 ] - [ 0.0020406600000000, -0.0010004800000000, -0.0002349900000000 ] - [ -0.0001760800000000, 0.0002203100000000, -0.0002327000000000 ] - [ -0.0000069600000000, -0.0000069600000000, -0.0016877700000000 ] - [ -0.0000192800000000, -0.0000083900000000, -0.0024509200000000 ] - [ -0.0000083900000000, -0.0000192800000000, -0.0024509200000000 ] - [ -0.0000813200000000, -0.0000813200000000, -0.0146438100000000 ] - [ -0.0000192000000000, -0.0000192000000000, 0.0021050400000000 ] - [ -0.0000109500000000, -0.0000146700000000, 0.0012903300000000 ] - [ -0.0000146700000000, -0.0000109500000000, 0.0012903300000000 ] - [ -0.0000101200000000, -0.0000101200000000, 0.0009233700000000 ]