# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1d3fadbe-4db7-426f-bc87-c645c15d94ab/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 ThGeO4 / I4_1/a (88) / materials id 9756](https://mdr.nims.go.jp/datasets/58618e3a-28ff-4a91-854d-870319066cb0) ## 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: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.571074925000000, 2.571074925000000, 5.726684875000000 ] # a - [ 2.571074925000000, -2.571074925000000, 5.726684875000000 ] # b - [ 2.571074925000000, 2.571074925000000, -5.726684875000000 ] # c points: - symbol: O # 1 coordinates: [ 0.731109810000000, 0.325029930000000, 0.896286080000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.584823730000000, 0.981109810000000, 0.906079880000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.075029930000000, 0.678743850000000, 0.093920120000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.428743850000000, 0.834823730000000, 0.103713920000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.321256150000000, 0.415176270000000, 0.396286080000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.674970070000000, 0.571256150000000, 0.406079880000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.165176270000000, 0.268890190000000, 0.593920120000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.018890190000000, 0.924970070000000, 0.603713920000000 ] mass: 15.999400 - symbol: Ge # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 72.640000 - symbol: Th # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 - symbol: Th # 12 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 232.038060 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.194471189905133, 0.087310548932553 ] # a* - [ 0.194471189905133, 0.000000000000000, 0.087310548932553 ] # b* - [ 0.194471189905133, 0.194471189905133, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.142149850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.142149850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.453369750000000 ] # c points: - symbol: O # 1 coordinates: [ 0.745103100000000, 0.151182980000000, 0.579926830000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.151182980000000, 0.754896900000000, 0.829926830000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.848817020000000, 0.245103100000000, 0.829926830000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.254896900000000, 0.848817020000000, 0.579926830000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.745103100000000, 0.651182980000000, 0.670073170000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.151182980000000, 0.254896900000000, 0.420073170000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.848817020000000, 0.745103100000000, 0.420073170000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.254896900000000, 0.348817020000000, 0.670073170000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.245103100000000, 0.651182980000000, 0.079926830000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.651182980000000, 0.254896900000000, 0.329926830000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.348817020000000, 0.745103100000000, 0.329926830000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.754896900000000, 0.348817020000000, 0.079926830000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.245103100000000, 0.151182980000000, 0.170073170000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.651182980000000, 0.754896900000000, 0.920073170000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.348817020000000, 0.245103100000000, 0.920073170000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.754896900000000, 0.848817020000000, 0.170073170000000 ] mass: 15.999400 reduced_to: 8 - symbol: Ge # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 18 - symbol: Ge # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 18 - symbol: Th # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 21 - symbol: Th # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 22 - symbol: Th # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 21 - symbol: Th # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 22supercell: lattice: - [ 10.284299700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.284299700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.453369750000000 ] # c points: - symbol: O # 1 coordinates: [ 0.372551550000000, 0.075591490000000, 0.579926830000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.872551550000000, 0.075591490000000, 0.579926830000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.372551550000000, 0.575591490000000, 0.579926830000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.872551550000000, 0.575591490000000, 0.579926830000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.075591490000000, 0.377448450000000, 0.829926830000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.575591490000000, 0.377448450000000, 0.829926830000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.075591490000000, 0.877448450000000, 0.829926830000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.575591490000000, 0.877448450000000, 0.829926830000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.424408510000000, 0.122551550000000, 0.829926830000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.924408510000000, 0.122551550000000, 0.829926830000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.424408510000000, 0.622551550000000, 0.829926830000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.924408510000000, 0.622551550000000, 0.829926830000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.127448450000000, 0.424408510000000, 0.579926830000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.627448450000000, 0.424408510000000, 0.579926830000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.127448450000000, 0.924408510000000, 0.579926830000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.627448450000000, 0.924408510000000, 0.579926830000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.372551550000000, 0.325591490000000, 0.670073170000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.872551550000000, 0.325591490000000, 0.670073170000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.372551550000000, 0.825591490000000, 0.670073170000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.872551550000000, 0.825591490000000, 0.670073170000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.075591490000000, 0.127448450000000, 0.420073170000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.575591490000000, 0.127448450000000, 0.420073170000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.075591490000000, 0.627448450000000, 0.420073170000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.575591490000000, 0.627448450000000, 0.420073170000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.424408510000000, 0.372551550000000, 0.420073170000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.924408510000000, 0.372551550000000, 0.420073170000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.424408510000000, 0.872551550000000, 0.420073170000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.924408510000000, 0.872551550000000, 0.420073170000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.127448450000000, 0.174408510000000, 0.670073170000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.627448450000000, 0.174408510000000, 0.670073170000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.127448450000000, 0.674408510000000, 0.670073170000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.627448450000000, 0.674408510000000, 0.670073170000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.122551550000000, 0.325591490000000, 0.079926830000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 34 coordinates: [ 0.622551550000000, 0.325591490000000, 0.079926830000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 35 coordinates: [ 0.122551550000000, 0.825591490000000, 0.079926830000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 36 coordinates: [ 0.622551550000000, 0.825591490000000, 0.079926830000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 37 coordinates: [ 0.325591490000000, 0.127448450000000, 0.329926830000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 38 coordinates: [ 0.825591490000000, 0.127448450000000, 0.329926830000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 39 coordinates: [ 0.325591490000000, 0.627448450000000, 0.329926830000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 40 coordinates: [ 0.825591490000000, 0.627448450000000, 0.329926830000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 41 coordinates: [ 0.174408510000000, 0.372551550000000, 0.329926830000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 42 coordinates: [ 0.674408510000000, 0.372551550000000, 0.329926830000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 43 coordinates: [ 0.174408510000000, 0.872551550000000, 0.329926830000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 44 coordinates: [ 0.674408510000000, 0.872551550000000, 0.329926830000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 45 coordinates: [ 0.377448450000000, 0.174408510000000, 0.079926830000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 46 coordinates: [ 0.877448450000000, 0.174408510000000, 0.079926830000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 47 coordinates: [ 0.377448450000000, 0.674408510000000, 0.079926830000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 48 coordinates: [ 0.877448450000000, 0.674408510000000, 0.079926830000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 49 coordinates: [ 0.122551550000000, 0.075591490000000, 0.170073170000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 50 coordinates: [ 0.622551550000000, 0.075591490000000, 0.170073170000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 51 coordinates: [ 0.122551550000000, 0.575591490000000, 0.170073170000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 52 coordinates: [ 0.622551550000000, 0.575591490000000, 0.170073170000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 53 coordinates: [ 0.325591490000000, 0.377448450000000, 0.920073170000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 54 coordinates: [ 0.825591490000000, 0.377448450000000, 0.920073170000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 55 coordinates: [ 0.325591490000000, 0.877448450000000, 0.920073170000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 56 coordinates: [ 0.825591490000000, 0.877448450000000, 0.920073170000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 57 coordinates: [ 0.174408510000000, 0.122551550000000, 0.920073170000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 58 coordinates: [ 0.674408510000000, 0.122551550000000, 0.920073170000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 59 coordinates: [ 0.174408510000000, 0.622551550000000, 0.920073170000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 60 coordinates: [ 0.674408510000000, 0.622551550000000, 0.920073170000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.377448450000000, 0.424408510000000, 0.170073170000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.877448450000000, 0.424408510000000, 0.170073170000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 63 coordinates: [ 0.377448450000000, 0.924408510000000, 0.170073170000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 64 coordinates: [ 0.877448450000000, 0.924408510000000, 0.170073170000000 ] mass: 15.999400 reduced_to: 29 - symbol: Ge # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 69 - symbol: Th # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 81 - symbol: Th # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 81 - symbol: Th # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 81 - symbol: Th # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 81 - symbol: Th # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 81 - symbol: Th # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 81 - symbol: Th # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 81 - symbol: Th # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 81 - symbol: Th # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 85born_effective_charge:- # 1 (O) - [ -2.434937160000000, 0.604498440000000, 0.524245530000000 ] - [ 0.590663100000000, -2.318450330000000, 0.343924330000000 ] - [ 0.577501600000000, 0.263424000000000, -2.369186370000000 ]- # 2 (O) - [ -2.318450330000000, -0.590663100000000, 0.343924330000000 ] - [ -0.604498440000000, -2.434937160000000, -0.524245530000000 ] - [ 0.263424000000000, -0.577501600000000, -2.369186370000000 ]- # 3 (O) - [ -2.318450330000000, -0.590663100000000, -0.343924330000000 ] - [ -0.604498440000000, -2.434937160000000, 0.524245530000000 ] - [ -0.263424000000000, 0.577501600000000, -2.369186370000000 ]- # 4 (O) - [ -2.434937160000000, 0.604498440000000, -0.524245530000000 ] - [ 0.590663100000000, -2.318450330000000, -0.343924330000000 ] - [ -0.577501600000000, -0.263424000000000, -2.369186370000000 ]- # 5 (O) - [ -2.434937160000000, 0.604498440000000, -0.524245530000000 ] - [ 0.590663100000000, -2.318450330000000, -0.343924330000000 ] - [ -0.577501600000000, -0.263424000000000, -2.369186370000000 ]- # 6 (O) - [ -2.318450330000000, -0.590663100000000, -0.343924330000000 ] - [ -0.604498440000000, -2.434937160000000, 0.524245530000000 ] - [ -0.263424000000000, 0.577501600000000, -2.369186370000000 ]- # 7 (O) - [ -2.318450330000000, -0.590663100000000, 0.343924330000000 ] - [ -0.604498440000000, -2.434937160000000, -0.524245530000000 ] - [ 0.263424000000000, -0.577501600000000, -2.369186370000000 ]- # 8 (O) - [ -2.434937160000000, 0.604498440000000, 0.524245530000000 ] - [ 0.590663100000000, -2.318450330000000, 0.343924330000000 ] - [ 0.577501600000000, 0.263424000000000, -2.369186370000000 ]- # 9 (Ge) - [ 4.023208160000000, -0.057680210000000, 0.000000000000000 ] - [ 0.057680210000000, 4.023208160000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.412780290000000 ]- # 10 (Ge) - [ 4.023208160000000, -0.057680210000000, 0.000000000000000 ] - [ 0.057680210000000, 4.023208160000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.412780290000000 ]- # 11 (Th) - [ 5.483566810000000, 0.030009520000000, -0.000000000000000 ] - [ -0.030009520000000, 5.483566810000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 6.063965170000000 ]- # 12 (Th) - [ 5.483566810000000, 0.030009520000000, -0.000000000000000 ] - [ -0.030009520000000, 5.483566810000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.063965170000000 ]dielectric_constant: - [ 4.454361380000000, -0.000011400000000, 0.000000000000000 ] - [ 0.000011400000000, 4.454361380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.474067950000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1568630800000000, 0.0682466900000000, 0.0734730900000000 ] - [ 0.0043178400000000, -0.0006253700000000, -0.0003705500000000 ] - [ -0.0010093600000000, -0.0003985600000000, 0.0005060300000000 ] - [ 0.0017853200000000, -0.0012724700000000, 0.0004333700000000 ] - [ 0.0006274000000000, -0.0012254500000000, -0.0011737500000000 ] - [ -0.0008349100000000, 0.0008001400000000, 0.0006220400000000 ] - [ 0.0044091200000000, 0.0031899400000000, -0.0015184500000000 ] - [ -0.0010639800000000, -0.0006810800000000, 0.0014626400000000 ] - [ -0.0047532100000000, -0.0012078700000000, 0.0019377100000000 ] - [ 0.0027858000000000, 0.0011289600000000, -0.0003170800000000 ] - [ -0.0009014600000000, -0.0002956500000000, -0.0000599700000000 ] - [ 0.0008578900000000, 0.0003988000000000, 0.0002156100000000 ] - [ 0.0038086700000000, -0.0046832100000000, -0.0021547400000000 ] - [ -0.0009066200000000, 0.0011463200000000, 0.0001977900000000 ] - [ 0.0102968000000000, 0.0079084000000000, 0.0023183600000000 ] - [ 0.0160645500000000, -0.0108010900000000, 0.0013911700000000 ] - [ -0.0059614800000000, -0.0014841000000000, -0.0024017200000000 ] - [ 0.0032880900000000, -0.0001300500000000, 0.0010548500000000 ] - [ -0.0059774500000000, 0.0011570800000000, 0.0019784300000000 ] - [ 0.0033007400000000, -0.0007423700000000, 0.0008987800000000 ] - [ 0.0044992900000000, 0.0011105400000000, 0.0028407900000000 ] - [ 0.0147922900000000, 0.0101420900000000, -0.0165566300000000 ] - [ 0.0002976200000000, -0.0006666500000000, 0.0004952900000000 ] - [ -0.0007652500000000, -0.0013442800000000, -0.0000604700000000 ] - [ -0.0054833200000000, -0.0011040200000000, 0.0018934400000000 ] - [ 0.0022695100000000, 0.0006714600000000, -0.0002863700000000 ] - [ -0.0051174600000000, -0.0100653400000000, -0.0062912600000000 ] - [ 0.0027338500000000, 0.0013454700000000, 0.0005635900000000 ] - [ 0.0084378300000000, -0.0036976000000000, -0.0045354200000000 ] - [ 0.0078663900000000, 0.0040774100000000, 0.0052681200000000 ] - [ -0.0001590800000000, 0.0004034600000000, -0.0000402100000000 ] - [ -0.0004168400000000, -0.0013861400000000, 0.0011953400000000 ] - [ 0.0002726500000000, -0.0004203600000000, -0.0002017000000000 ] - [ 0.0002054100000000, 0.0003207800000000, -0.0005168200000000 ] - [ 0.0002063000000000, 0.0001368300000000, -0.0005440600000000 ] - [ 0.0002568600000000, 0.0000495700000000, -0.0006296100000000 ] - [ -0.0038766900000000, 0.0011913200000000, 0.0047037500000000 ] - [ 0.0037611300000000, 0.0002924400000000, -0.0014539100000000 ] - [ -0.0012453100000000, -0.0011265400000000, 0.0001309700000000 ] - [ 0.0009151200000000, -0.0003923400000000, -0.0009580900000000 ] - [ 0.0012816000000000, -0.0031915200000000, 0.0055223200000000 ] - [ 0.0002447100000000, 0.0012366300000000, -0.0007606800000000 ] - [ -0.0008084600000000, 0.0006810900000000, 0.0004192000000000 ] - [ 0.0009353900000000, -0.0007955700000000, -0.0015775900000000 ] - [ -0.0013496000000000, 0.0000831200000000, -0.0006451100000000 ] - [ 0.0008654700000000, -0.0001665500000000, -0.0000523200000000 ] - [ -0.0009858200000000, 0.0003874400000000, -0.0009771600000000 ] - [ 0.0005370600000000, -0.0003080400000000, -0.0000918500000000 ] - [ -0.0000323800000000, 0.0002146500000000, 0.0000410800000000 ] - [ -0.0000347000000000, -0.0001909500000000, -0.0018361100000000 ] - [ 0.0001876600000000, -0.0006957000000000, 0.0002568900000000 ] - [ 0.0001829800000000, -0.0003605600000000, -0.0005788500000000 ] - [ -0.0007546200000000, -0.0003006600000000, -0.0004673400000000 ] - [ 0.0006046300000000, 0.0001542500000000, 0.0000760100000000 ] - [ -0.0022554600000000, 0.0021711400000000, -0.0036058300000000 ] - [ 0.0011380300000000, -0.0001949100000000, 0.0005797200000000 ] - [ 0.0005260300000000, -0.0021715500000000, -0.0035223200000000 ] - [ 0.0000112600000000, 0.0003006700000000, 0.0009474400000000 ] - [ -0.0000480900000000, 0.0002005700000000, -0.0003149800000000 ] - [ 0.0000761000000000, -0.0001645300000000, 0.0000315800000000 ] - [ -0.0013364500000000, 0.0005713700000000, 0.0001040200000000 ] - [ 0.0009360500000000, -0.0004233400000000, -0.0003753200000000 ] - [ -0.0011706600000000, 0.0008070100000000, -0.0005396800000000 ] - [ 0.0012039100000000, -0.0002955200000000, -0.0007433500000000 ] - [ -0.0085690200000000, 0.0003688500000000, -0.0022090500000000 ] - [ 0.0899413000000000, -0.0422104900000000, -0.0492224800000000 ] - [ -0.0034525900000000, 0.0013714000000000, -0.0013738500000000 ] - [ 0.0026215200000000, 0.0012249300000000, 0.0000855300000000 ] - [ -0.0059940800000000, 0.0023017600000000, 0.0026866700000000 ] - [ 0.0055683000000000, -0.0066741100000000, -0.0066136100000000 ] - [ -0.0028628100000000, -0.0017274500000000, -0.0007170500000000 ] - [ 0.0028176000000000, 0.0017164400000000, -0.0013939300000000 ] - [ 0.0018169300000000, 0.0008942400000000, 0.0011546400000000 ] - [ -0.0011272200000000, -0.0003946300000000, 0.0000101400000000 ] - [ 0.0001876300000000, -0.0011737800000000, 0.0012150000000000 ] - [ -0.0007753000000000, 0.0003197700000000, 0.0001856200000000 ] - [ 0.0013719700000000, -0.0017671500000000, -0.0008767700000000 ] - [ -0.0029088700000000, 0.0008954900000000, 0.0026781100000000 ] - [ 0.0019618000000000, 0.0021044900000000, -0.0009479200000000 ] - [ -0.0010294000000000, -0.0000922800000000, 0.0008320100000000 ] - [ 0.0179399200000000, -0.0101043200000000, 0.0009389600000000 ] - [ -0.0100930400000000, -0.0065458300000000, -0.0016225200000000 ] - [ 0.0065994100000000, -0.0023521400000000, -0.0041940500000000 ] - [ -0.0057030100000000, 0.0057834700000000, 0.0021448300000000 ] - [ 0.0155234800000000, -0.0019441600000000, -0.0026994500000000 ] - [ -0.0076448400000000, 0.0003551800000000, -0.0077044000000000 ] - [ 0.0016193000000000, 0.0018999200000000, 0.0015704500000000 ] - [ -0.0015681800000000, -0.0001073900000000, -0.0009266900000000 ] - [ -0.0025210100000000, -0.0002727500000000, 0.0019406900000000 ] - [ 0.0025044400000000, 0.0004688500000000, 0.0005757900000000 ] - [ -0.0013221800000000, 0.0003949500000000, 0.0006396800000000 ] - [ 0.0012309000000000, -0.0000016400000000, 0.0004003900000000 ] - [ -0.0037583500000000, -0.0002043900000000, -0.0014261100000000 ] - [ 0.0058429100000000, -0.0044395000000000, 0.0055440400000000 ] - [ -0.0015239800000000, 0.0000277300000000, -0.0000064800000000 ] - [ 0.0006308200000000, 0.0023688200000000, 0.0039316700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1534184500000000, -0.0657027300000000, -0.0701141000000000 ] - [ -0.0042885400000000, 0.0006371800000000, 0.0003750400000000 ] - [ 0.0010378100000000, 0.0004126000000000, -0.0004970500000000 ] - [ -0.0017581800000000, 0.0012861800000000, -0.0004240900000000 ] - [ -0.0006118900000000, 0.0012115200000000, 0.0011886500000000 ] - [ 0.0008335500000000, -0.0008319300000000, -0.0006153400000000 ] - [ -0.0043965700000000, -0.0032209500000000, 0.0015162800000000 ] - [ 0.0010666100000000, 0.0006569200000000, -0.0014448200000000 ] - [ 0.0047238100000000, 0.0012354800000000, -0.0020042000000000 ] - [ -0.0028020000000000, -0.0011024200000000, 0.0003344200000000 ] - [ 0.0008783800000000, 0.0003229400000000, 0.0000642800000000 ] - [ -0.0008634700000000, -0.0003637200000000, -0.0002108200000000 ] - [ -0.0038358500000000, 0.0046650000000000, 0.0021600400000000 ] - [ 0.0008659600000000, -0.0011480800000000, -0.0001936200000000 ] - [ -0.0104167300000000, -0.0080278800000000, -0.0023207100000000 ] - [ -0.0158756500000000, 0.0106232400000000, -0.0013758800000000 ] - [ 0.0060195600000000, 0.0013853600000000, 0.0023555600000000 ] - [ -0.0032648800000000, 0.0001508500000000, -0.0010574100000000 ] - [ 0.0059882100000000, -0.0010768800000000, -0.0020394500000000 ] - [ -0.0032607800000000, 0.0007426000000000, -0.0008972600000000 ] - [ -0.0044920000000000, -0.0011295600000000, -0.0028624200000000 ] - [ -0.0146277000000000, -0.0100654400000000, 0.0163089800000000 ] - [ -0.0002764100000000, 0.0006484600000000, -0.0005049800000000 ] - [ 0.0007642200000000, 0.0013188500000000, 0.0000487200000000 ] - [ 0.0054929400000000, 0.0011394700000000, -0.0019026100000000 ] - [ -0.0022797100000000, -0.0006432100000000, 0.0002744200000000 ] - [ 0.0050410300000000, 0.0101403600000000, 0.0063202700000000 ] - [ -0.0027453900000000, -0.0013213100000000, -0.0005803200000000 ] - [ -0.0086026000000000, 0.0037518100000000, 0.0046060600000000 ] - [ -0.0077893300000000, -0.0040302100000000, -0.0052106600000000 ] - [ 0.0001368200000000, -0.0004178300000000, 0.0000376200000000 ] - [ 0.0003866600000000, 0.0013645800000000, -0.0012041300000000 ] - [ -0.0002343100000000, 0.0004280500000000, 0.0002031900000000 ] - [ -0.0001731800000000, -0.0003110700000000, 0.0005197300000000 ] - [ -0.0001720200000000, -0.0001294300000000, 0.0005522400000000 ] - [ -0.0002357100000000, -0.0000373600000000, 0.0006424000000000 ] - [ 0.0038957300000000, -0.0012484800000000, -0.0046630400000000 ] - [ -0.0037524600000000, -0.0003255400000000, 0.0014560200000000 ] - [ 0.0012613900000000, 0.0011058900000000, -0.0001220500000000 ] - [ -0.0009033800000000, 0.0003651100000000, 0.0009625600000000 ] - [ -0.0012989100000000, 0.0032292700000000, -0.0055295900000000 ] - [ -0.0002587800000000, -0.0012035800000000, 0.0007640300000000 ] - [ 0.0008113400000000, -0.0006466600000000, -0.0004111300000000 ] - [ -0.0009583400000000, 0.0008187100000000, 0.0015769500000000 ] - [ 0.0013144800000000, -0.0000921300000000, 0.0006442400000000 ] - [ -0.0009012700000000, 0.0001602500000000, 0.0000570700000000 ] - [ 0.0009594500000000, -0.0003965600000000, 0.0009882900000000 ] - [ -0.0005656800000000, 0.0002979300000000, 0.0000995900000000 ] - [ 0.0000737200000000, -0.0002079100000000, -0.0000404800000000 ] - [ 0.0000596300000000, 0.0001976900000000, 0.0018235300000000 ] - [ -0.0001562300000000, 0.0007080000000000, -0.0002631000000000 ] - [ -0.0001640600000000, 0.0003812600000000, 0.0005717400000000 ] - [ 0.0007643100000000, 0.0002644700000000, 0.0004609400000000 ] - [ -0.0005970800000000, -0.0001881500000000, -0.0000770000000000 ] - [ 0.0022762900000000, -0.0022139500000000, 0.0036183800000000 ] - [ -0.0011295700000000, 0.0001618200000000, -0.0005812100000000 ] - [ -0.0005291800000000, 0.0022127700000000, 0.0035278000000000 ] - [ -0.0000277500000000, -0.0002664600000000, -0.0009425500000000 ] - [ 0.0000422200000000, -0.0001703500000000, 0.0003067900000000 ] - [ -0.0000892100000000, 0.0001943400000000, -0.0000354900000000 ] - [ 0.0013064800000000, -0.0005799300000000, -0.0001121700000000 ] - [ -0.0009642700000000, 0.0004127000000000, 0.0003655900000000 ] - [ 0.0011401300000000, -0.0008177100000000, 0.0005425500000000 ] - [ -0.0012330800000000, 0.0002819300000000, 0.0007376100000000 ] - [ 0.0085789900000000, -0.0003678900000000, 0.0022278500000000 ] - [ -0.0862122400000000, 0.0393194900000000, 0.0458436500000000 ] - [ 0.0034489800000000, -0.0013779100000000, 0.0013747900000000 ] - [ -0.0026112400000000, -0.0012344800000000, -0.0000901100000000 ] - [ 0.0060123400000000, -0.0023227700000000, -0.0027147500000000 ] - [ -0.0054757000000000, 0.0067015900000000, 0.0066288500000000 ] - [ 0.0028538600000000, 0.0017381800000000, 0.0007086700000000 ] - [ -0.0027794000000000, -0.0017196300000000, 0.0014014700000000 ] - [ -0.0018291500000000, -0.0008952800000000, -0.0011562200000000 ] - [ 0.0011330700000000, 0.0003907300000000, -0.0000132500000000 ] - [ -0.0001907600000000, 0.0011764900000000, -0.0012161200000000 ] - [ 0.0007827600000000, -0.0003165600000000, -0.0001895000000000 ] - [ -0.0013951500000000, 0.0017629400000000, 0.0008590600000000 ] - [ 0.0029086100000000, -0.0008906400000000, -0.0026756000000000 ] - [ -0.0019677400000000, -0.0021116200000000, 0.0009468300000000 ] - [ 0.0010317800000000, 0.0000890200000000, -0.0008263000000000 ] - [ -0.0181773900000000, 0.0106536500000000, -0.0011437100000000 ] - [ 0.0100901500000000, 0.0065376800000000, 0.0016428700000000 ] - [ -0.0066711600000000, 0.0023056000000000, 0.0042006300000000 ] - [ 0.0057009600000000, -0.0057545200000000, -0.0021230900000000 ] - [ -0.0157820000000000, 0.0018315500000000, 0.0031286400000000 ] - [ 0.0076388100000000, -0.0003438700000000, 0.0076651900000000 ] - [ -0.0016463500000000, -0.0018980300000000, -0.0015610700000000 ] - [ 0.0015749200000000, 0.0000955000000000, 0.0009166500000000 ] - [ 0.0025122100000000, 0.0002785500000000, -0.0019539600000000 ] - [ -0.0024909500000000, -0.0004785900000000, -0.0005630700000000 ] - [ 0.0013204300000000, -0.0003992100000000, -0.0006433700000000 ] - [ -0.0012286600000000, -0.0000024200000000, -0.0003975800000000 ] - [ 0.0037557000000000, 0.0002041100000000, 0.0014346300000000 ] - [ -0.0058175100000000, 0.0044472100000000, -0.0055351000000000 ] - [ 0.0015139900000000, -0.0000292500000000, 0.0000108500000000 ] - [ -0.0006092000000000, -0.0023857800000000, -0.0039617100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0667152800000000, -0.1126090000000000, -0.0223304000000000 ] - [ -0.0006232500000000, -0.0016684700000000, 0.0006804700000000 ] - [ -0.0003920400000000, 0.0040248800000000, -0.0003704100000000 ] - [ -0.0012721100000000, 0.0016863900000000, -0.0001741500000000 ] - [ -0.0005798700000000, 0.0002339500000000, 0.0011133300000000 ] - [ 0.0012617400000000, 0.0009244800000000, 0.0012852700000000 ] - [ 0.0016844200000000, 0.0012974600000000, -0.0009163400000000 ] - [ -0.0011887500000000, -0.0008117200000000, -0.0016910500000000 ] - [ -0.0011184900000000, -0.0038907500000000, 0.0016238000000000 ] - [ -0.0010557200000000, -0.0012438300000000, 0.0006447800000000 ] - [ 0.0006500600000000, 0.0037612700000000, -0.0017453400000000 ] - [ 0.0002205400000000, 0.0009223400000000, -0.0002971600000000 ] - [ -0.0047032700000000, 0.0072948700000000, 0.0035977100000000 ] - [ 0.0011446200000000, 0.0010599800000000, 0.0003706300000000 ] - [ 0.0079518900000000, -0.0000525200000000, 0.0013991700000000 ] - [ -0.0106972400000000, 0.0035072900000000, -0.0006527400000000 ] - [ 0.0011418000000000, 0.0165659900000000, 0.0118515600000000 ] - [ -0.0007339900000000, 0.0003232100000000, 0.0002353800000000 ] - [ -0.0014138000000000, 0.0162964000000000, -0.0084245000000000 ] - [ -0.0001319100000000, 0.0003306700000000, -0.0005027100000000 ] - [ -0.0052418900000000, -0.0055329400000000, -0.0015459600000000 ] - [ 0.0028905700000000, -0.0051322100000000, -0.0015507000000000 ] - [ 0.0009903900000000, 0.0022660500000000, -0.0001344800000000 ] - [ 0.0004027500000000, 0.0027327200000000, -0.0003947100000000 ] - [ 0.0052481700000000, 0.0045237200000000, -0.0028729900000000 ] - [ -0.0010010600000000, 0.0002967700000000, -0.0001935900000000 ] - [ -0.0029103900000000, 0.0146693200000000, 0.0150680000000000 ] - [ -0.0003984000000000, -0.0007523900000000, 0.0007986300000000 ] - [ -0.0037620200000000, -0.0034356900000000, 0.0061563700000000 ] - [ 0.0040288200000000, -0.0018911900000000, 0.0014785400000000 ] - [ 0.0003930000000000, 0.0026151400000000, -0.0008442600000000 ] - [ -0.0013824900000000, 0.0020522000000000, -0.0004709600000000 ] - [ 0.0000520000000000, -0.0002376600000000, -0.0007244300000000 ] - [ 0.0001517200000000, 0.0001458700000000, -0.0002839600000000 ] - [ 0.0003344200000000, 0.0001506000000000, -0.0002272400000000 ] - [ -0.0004097200000000, -0.0002331600000000, 0.0005110900000000 ] - [ 0.0011213800000000, -0.0047787300000000, -0.0057524700000000 ] - [ -0.0006676800000000, -0.0009173400000000, -0.0002943200000000 ] - [ 0.0010522500000000, 0.0027834400000000, 0.0007886300000000 ] - [ -0.0002239100000000, 0.0008471700000000, 0.0006003400000000 ] - [ -0.0016713400000000, 0.0044379200000000, -0.0071544200000000 ] - [ 0.0005727700000000, 0.0006251000000000, -0.0004193300000000 ] - [ 0.0011972000000000, -0.0010438100000000, 0.0014491600000000 ] - [ -0.0012519600000000, -0.0008087300000000, 0.0010315300000000 ] - [ 0.0000778100000000, -0.0006189800000000, -0.0007076000000000 ] - [ -0.0001838400000000, -0.0003738700000000, -0.0004403400000000 ] - [ 0.0003742300000000, 0.0006575600000000, 0.0004088600000000 ] - [ -0.0003142400000000, 0.0003871500000000, 0.0000169300000000 ] - [ -0.0001730600000000, -0.0009248700000000, -0.0009732600000000 ] - [ 0.0002328700000000, -0.0009264300000000, -0.0003535600000000 ] - [ -0.0003573600000000, 0.0012547000000000, -0.0004730800000000 ] - [ -0.0006894500000000, 0.0012515800000000, 0.0002725900000000 ] - [ 0.0002299400000000, 0.0000013200000000, 0.0010627100000000 ] - [ 0.0000151000000000, 0.0000678200000000, 0.0000640200000000 ] - [ -0.0003573900000000, 0.0005217200000000, -0.0017418000000000 ] - [ -0.0002778500000000, -0.0000586700000000, -0.0003423200000000 ] - [ 0.0003533100000000, -0.0022652300000000, -0.0020063900000000 ] - [ -0.0002276500000000, -0.0007424700000000, -0.0001769900000000 ] - [ 0.0002793700000000, 0.0011504000000000, 0.0005371600000000 ] - [ -0.0000161400000000, 0.0006178400000000, 0.0000054100000000 ] - [ 0.0005666800000000, 0.0007907100000000, -0.0009613300000000 ] - [ -0.0004315600000000, 0.0006307500000000, -0.0002632200000000 ] - [ 0.0007969900000000, -0.0015627000000000, 0.0004391700000000 ] - [ -0.0003164700000000, -0.0003245100000000, 0.0001530300000000 ] - [ -0.0004266800000000, 0.0056033400000000, -0.0037628900000000 ] - [ -0.0413943700000000, 0.0449310400000000, 0.0266083900000000 ] - [ 0.0031005700000000, -0.0034871300000000, 0.0016608800000000 ] - [ -0.0021988100000000, -0.0058800100000000, -0.0006606200000000 ] - [ 0.0022930000000000, 0.0001264300000000, -0.0019931000000000 ] - [ -0.0067892000000000, 0.0018209500000000, -0.0084300700000000 ] - [ -0.0002880100000000, -0.0016860700000000, 0.0004291300000000 ] - [ 0.0056029300000000, -0.0043753300000000, 0.0045794800000000 ] - [ 0.0004413800000000, 0.0013671700000000, 0.0002999200000000 ] - [ 0.0001110800000000, 0.0004657300000000, 0.0000309700000000 ] - [ -0.0009802300000000, -0.0012133800000000, 0.0006844800000000 ] - [ 0.0005384600000000, -0.0006530500000000, 0.0001772300000000 ] - [ -0.0003606600000000, 0.0047276000000000, 0.0001870400000000 ] - [ 0.0006181200000000, 0.0020825100000000, -0.0003740300000000 ] - [ -0.0015990100000000, -0.0041002100000000, 0.0013609800000000 ] - [ 0.0003424700000000, -0.0014936100000000, 0.0003126500000000 ] - [ -0.0104094000000000, 0.0208282500000000, -0.0045515400000000 ] - [ -0.0006196100000000, 0.0012029300000000, 0.0004124700000000 ] - [ -0.0082383900000000, -0.0114204700000000, -0.0025511200000000 ] - [ 0.0033809100000000, -0.0042389600000000, -0.0018567500000000 ] - [ -0.0036845900000000, 0.0134632000000000, 0.0011976500000000 ] - [ 0.0023416900000000, 0.0043490400000000, 0.0027436700000000 ] - [ 0.0006189900000000, -0.0079824400000000, -0.0040697200000000 ] - [ 0.0000866100000000, -0.0026011600000000, -0.0002547300000000 ] - [ -0.0003861500000000, 0.0012593100000000, 0.0009599100000000 ] - [ 0.0000950500000000, 0.0021607200000000, 0.0009296000000000 ] - [ 0.0005129500000000, -0.0011413700000000, 0.0000610800000000 ] - [ -0.0002184700000000, -0.0020720200000000, -0.0000090700000000 ] - [ 0.0023558200000000, 0.0005502800000000, 0.0027353800000000 ] - [ -0.0025138200000000, 0.0008997900000000, 0.0033483600000000 ] - [ 0.0001245900000000, -0.0009730600000000, -0.0004795800000000 ] - [ 0.0015870200000000, -0.0033888800000000, -0.0049618100000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0671991600000000, 0.1119163500000000, 0.0236190000000000 ] - [ 0.0006392300000000, 0.0016803500000000, -0.0006693100000000 ] - [ 0.0004174800000000, -0.0039978800000000, 0.0003769900000000 ] - [ 0.0012874400000000, -0.0016657000000000, 0.0001851100000000 ] - [ 0.0005789600000000, -0.0002701500000000, -0.0010973200000000 ] - [ -0.0012422400000000, -0.0009636000000000, -0.0012727000000000 ] - [ -0.0016354000000000, -0.0012924200000000, 0.0009160800000000 ] - [ 0.0012081400000000, 0.0008012700000000, 0.0017055800000000 ] - [ 0.0010893100000000, 0.0038841900000000, -0.0016678200000000 ] - [ 0.0010356200000000, 0.0012658200000000, -0.0006310400000000 ] - [ -0.0006549400000000, -0.0037537300000000, 0.0017834200000000 ] - [ -0.0002335400000000, -0.0008895800000000, 0.0003077900000000 ] - [ 0.0046460900000000, -0.0072498600000000, -0.0035598000000000 ] - [ -0.0011498200000000, -0.0010860100000000, -0.0003548900000000 ] - [ -0.0079844100000000, 0.0000818100000000, -0.0013755300000000 ] - [ 0.0107251400000000, -0.0035078200000000, 0.0006615500000000 ] - [ -0.0010976100000000, -0.0162859100000000, -0.0116635300000000 ] - [ 0.0007488900000000, -0.0003161100000000, -0.0002466900000000 ] - [ 0.0014659700000000, -0.0165601900000000, 0.0085836600000000 ] - [ 0.0001582900000000, -0.0003120100000000, 0.0004950000000000 ] - [ 0.0052054400000000, 0.0054408500000000, 0.0015165700000000 ] - [ -0.0029759900000000, 0.0050257800000000, 0.0016338300000000 ] - [ -0.0009796200000000, -0.0022830500000000, 0.0001177500000000 ] - [ -0.0003779700000000, -0.0027446600000000, 0.0003782200000000 ] - [ -0.0052013200000000, -0.0044709900000000, 0.0028215100000000 ] - [ 0.0009692200000000, -0.0002776700000000, 0.0001817500000000 ] - [ 0.0029564900000000, -0.0147492800000000, -0.0152743600000000 ] - [ 0.0003840600000000, 0.0007792900000000, -0.0008039100000000 ] - [ 0.0036822900000000, 0.0033960900000000, -0.0060931700000000 ] - [ -0.0040818200000000, 0.0018527500000000, -0.0015020700000000 ] - [ -0.0004324300000000, -0.0026102300000000, 0.0008334300000000 ] - [ 0.0013676900000000, -0.0020616900000000, 0.0004558500000000 ] - [ -0.0000284700000000, 0.0002477300000000, 0.0007333800000000 ] - [ -0.0001144300000000, -0.0001444000000000, 0.0002909600000000 ] - [ -0.0002989700000000, -0.0001381200000000, 0.0002313400000000 ] - [ 0.0004347300000000, 0.0002525200000000, -0.0005017900000000 ] - [ -0.0010873900000000, 0.0046936800000000, 0.0057649900000000 ] - [ 0.0006461600000000, 0.0008783800000000, 0.0003066200000000 ] - [ -0.0010403000000000, -0.0028100800000000, -0.0007880300000000 ] - [ 0.0002332800000000, -0.0008748700000000, -0.0005903900000000 ] - [ 0.0016445700000000, -0.0043697300000000, 0.0070961800000000 ] - [ -0.0005843000000000, -0.0006080800000000, 0.0004294800000000 ] - [ -0.0012030600000000, 0.0010829500000000, -0.0014454100000000 ] - [ 0.0012455100000000, 0.0008547700000000, -0.0010244900000000 ] - [ -0.0000952800000000, 0.0005975900000000, 0.0007189300000000 ] - [ 0.0001437100000000, 0.0003645000000000, 0.0004423600000000 ] - [ -0.0004092600000000, -0.0006600900000000, -0.0004045000000000 ] - [ 0.0002866700000000, -0.0003974700000000, -0.0000062400000000 ] - [ 0.0002124100000000, 0.0009291000000000, 0.0009651100000000 ] - [ -0.0001987600000000, 0.0009355300000000, 0.0003576600000000 ] - [ 0.0003859400000000, -0.0012384200000000, 0.0004610600000000 ] - [ 0.0007198400000000, -0.0012414400000000, -0.0002802900000000 ] - [ -0.0002115100000000, -0.0000344900000000, -0.0010652100000000 ] - [ -0.0000104700000000, -0.0001072000000000, -0.0000667500000000 ] - [ 0.0003557900000000, -0.0005326300000000, 0.0017122900000000 ] - [ 0.0002929800000000, 0.0000356000000000, 0.0003278900000000 ] - [ -0.0003608900000000, 0.0022645700000000, 0.0019769100000000 ] - [ 0.0002147400000000, 0.0007769300000000, 0.0001692100000000 ] - [ -0.0002892200000000, -0.0011087200000000, -0.0005344300000000 ] - [ 0.0000058400000000, -0.0005896700000000, -0.0000154100000000 ] - [ -0.0005899200000000, -0.0008057800000000, 0.0009488400000000 ] - [ 0.0003999000000000, -0.0006422600000000, 0.0002530400000000 ] - [ -0.0008303400000000, 0.0015565800000000, -0.0004508400000000 ] - [ 0.0002781700000000, 0.0003200800000000, -0.0001570800000000 ] - [ 0.0004252500000000, -0.0055745900000000, 0.0037375700000000 ] - [ 0.0428547600000000, -0.0451072200000000, -0.0276082800000000 ] - [ -0.0030679200000000, 0.0034690100000000, -0.0016469000000000 ] - [ 0.0021708400000000, 0.0058577700000000, 0.0006533500000000 ] - [ -0.0022731700000000, -0.0001255800000000, 0.0019761500000000 ] - [ 0.0067681700000000, -0.0017128200000000, 0.0084380600000000 ] - [ 0.0002884600000000, 0.0016641800000000, -0.0004408700000000 ] - [ -0.0056468400000000, 0.0043568000000000, -0.0045899400000000 ] - [ -0.0004428800000000, -0.0013465700000000, -0.0002964300000000 ] - [ -0.0001041000000000, -0.0004581900000000, -0.0000307300000000 ] - [ 0.0009767100000000, 0.0011927500000000, -0.0006796300000000 ] - [ -0.0005366500000000, 0.0006447000000000, -0.0001785100000000 ] - [ 0.0003493300000000, -0.0047335300000000, -0.0001923500000000 ] - [ -0.0006022400000000, -0.0020966300000000, 0.0003612600000000 ] - [ 0.0015898200000000, 0.0040842600000000, -0.0013418700000000 ] - [ -0.0003397100000000, 0.0014961100000000, -0.0003142700000000 ] - [ 0.0095256900000000, -0.0198848800000000, 0.0040309200000000 ] - [ 0.0006828700000000, -0.0011462600000000, -0.0003913000000000 ] - [ 0.0082679600000000, 0.0114187200000000, 0.0025736900000000 ] - [ -0.0033763700000000, 0.0042171700000000, 0.0018522800000000 ] - [ 0.0035931500000000, -0.0134188900000000, -0.0011236100000000 ] - [ -0.0023150200000000, -0.0043631800000000, -0.0027254000000000 ] - [ -0.0005973800000000, 0.0079591100000000, 0.0040325900000000 ] - [ -0.0000902100000000, 0.0026005400000000, 0.0002516300000000 ] - [ 0.0003790400000000, -0.0012558000000000, -0.0009530900000000 ] - [ -0.0000869800000000, -0.0021719600000000, -0.0009109600000000 ] - [ -0.0005080900000000, 0.0011382800000000, -0.0000595900000000 ] - [ 0.0002102400000000, 0.0020769900000000, -0.0000066200000000 ] - [ -0.0023286800000000, -0.0005386700000000, -0.0027137500000000 ] - [ 0.0024811800000000, -0.0008443200000000, -0.0033724600000000 ] - [ -0.0001197000000000, 0.0009648400000000, 0.0004845000000000 ] - [ -0.0015947000000000, 0.0033747800000000, 0.0049682300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0710344900000000, -0.0222682500000000, -0.1166667600000000 ] - [ -0.0003597200000000, 0.0006770300000000, -0.0016445000000000 ] - [ 0.0005231600000000, -0.0003711100000000, -0.0021338700000000 ] - [ 0.0004485900000000, -0.0001742500000000, -0.0009059200000000 ] - [ -0.0004184200000000, 0.0007543800000000, 0.0003284900000000 ] - [ 0.0010397200000000, 0.0015611800000000, 0.0003889100000000 ] - [ -0.0071603700000000, -0.0055756700000000, 0.0023928800000000 ] - [ 0.0014563300000000, -0.0004379300000000, 0.0003014000000000 ] - [ 0.0058060500000000, 0.0047429300000000, 0.0132848600000000 ] - [ -0.0008038000000000, 0.0001373000000000, 0.0001206400000000 ] - [ 0.0002938000000000, -0.0014319600000000, 0.0009894400000000 ] - [ -0.0006024300000000, -0.0009451500000000, 0.0000712700000000 ] - [ 0.0021427000000000, -0.0035886000000000, -0.0031226900000000 ] - [ -0.0002186100000000, -0.0003685100000000, -0.0017436300000000 ] - [ -0.0023178900000000, -0.0013837700000000, -0.0067617300000000 ] - [ -0.0014477500000000, 0.0006793000000000, -0.0043691600000000 ] - [ -0.0019852200000000, 0.0085106300000000, -0.0021571800000000 ] - [ -0.0008910000000000, 0.0005072200000000, -0.0013739800000000 ] - [ 0.0024128900000000, -0.0117778500000000, -0.0021615200000000 ] - [ -0.0010462100000000, -0.0002348400000000, -0.0013755100000000 ] - [ 0.0028593600000000, 0.0018859400000000, -0.0003617500000000 ] - [ -0.0150916300000000, -0.0063015600000000, 0.0081879600000000 ] - [ 0.0001918900000000, -0.0003031700000000, -0.0002097300000000 ] - [ -0.0007967400000000, 0.0005507800000000, -0.0008463200000000 ] - [ -0.0015412300000000, -0.0028338700000000, -0.0003544500000000 ] - [ -0.0001283800000000, -0.0004780800000000, -0.0002096400000000 ] - [ -0.0015881400000000, 0.0163853800000000, 0.0081962900000000 ] - [ -0.0003956400000000, 0.0000714600000000, -0.0008476000000000 ] - [ -0.0046180200000000, 0.0061572200000000, -0.0041011100000000 ] - [ 0.0052124500000000, 0.0014778500000000, -0.0023272600000000 ] - [ -0.0000585700000000, -0.0008447400000000, -0.0014686800000000 ] - [ 0.0011790300000000, -0.0004629500000000, -0.0011181600000000 ] - [ -0.0006237100000000, 0.0005162800000000, 0.0018223500000000 ] - [ -0.0005295800000000, -0.0002217600000000, 0.0017713100000000 ] - [ -0.0005032600000000, -0.0002838900000000, 0.0017771000000000 ] - [ -0.0001852700000000, -0.0007261300000000, 0.0018242800000000 ] - [ 0.0016352900000000, -0.0019587800000000, 0.0130696000000000 ] - [ -0.0017631900000000, 0.0000390500000000, 0.0009973300000000 ] - [ 0.0006466600000000, 0.0003124500000000, 0.0001254200000000 ] - [ -0.0003003200000000, -0.0002310100000000, 0.0000797100000000 ] - [ 0.0009156300000000, -0.0015135700000000, 0.0024091500000000 ] - [ -0.0011105700000000, -0.0011637900000000, 0.0003312600000000 ] - [ 0.0016936500000000, 0.0014709900000000, 0.0003176500000000 ] - [ -0.0012849200000000, 0.0006352900000000, 0.0003999300000000 ] - [ 0.0006271000000000, 0.0007122100000000, 0.0040661300000000 ] - [ 0.0000352900000000, 0.0004387500000000, 0.0013210400000000 ] - [ 0.0009699200000000, -0.0004164200000000, 0.0020505700000000 ] - [ 0.0000838100000000, -0.0000196100000000, 0.0008148100000000 ] - [ 0.0018425700000000, 0.0003647900000000, 0.0026438300000000 ] - [ -0.0000192000000000, 0.0009724500000000, 0.0026503100000000 ] - [ 0.0005900700000000, -0.0002727200000000, 0.0010862900000000 ] - [ -0.0002443300000000, 0.0004721800000000, 0.0010866500000000 ] - [ 0.0001782700000000, 0.0009327100000000, 0.0010093200000000 ] - [ -0.0000045700000000, 0.0000226700000000, 0.0004883500000000 ] - [ 0.0020072300000000, -0.0035599700000000, 0.0056412200000000 ] - [ -0.0005340300000000, -0.0003263300000000, 0.0007165100000000 ] - [ -0.0017384300000000, 0.0036484500000000, 0.0056473700000000 ] - [ 0.0010655100000000, 0.0004824400000000, 0.0010066500000000 ] - [ -0.0003417200000000, -0.0005735100000000, 0.0007184400000000 ] - [ 0.0000587800000000, -0.0000615700000000, 0.0004868200000000 ] - [ 0.0000937800000000, -0.0009598900000000, 0.0016781300000000 ] - [ -0.0003885200000000, -0.0002619600000000, 0.0009339100000000 ] - [ -0.0005548100000000, 0.0004347700000000, 0.0032306200000000 ] - [ -0.0007651900000000, 0.0001464500000000, 0.0012276600000000 ] - [ 0.0005418100000000, -0.0021067700000000, 0.0036220200000000 ] - [ -0.0518645900000000, 0.0285872200000000, 0.0574099100000000 ] - [ -0.0008113800000000, 0.0009577000000000, 0.0006187800000000 ] - [ 0.0000889000000000, 0.0012942900000000, 0.0033042300000000 ] - [ 0.0023582200000000, -0.0019577900000000, -0.0003667900000000 ] - [ -0.0067695600000000, -0.0100475500000000, -0.0003741200000000 ] - [ 0.0017003900000000, 0.0026460500000000, 0.0023954200000000 ] - [ -0.0041754700000000, 0.0028946100000000, -0.0009805100000000 ] - [ -0.0003932300000000, -0.0023442700000000, -0.0040976300000000 ] - [ -0.0000120700000000, -0.0007158200000000, -0.0018125600000000 ] - [ 0.0006394300000000, 0.0023652700000000, -0.0032737300000000 ] - [ 0.0001827300000000, 0.0004147000000000, -0.0014291300000000 ] - [ -0.0038685100000000, -0.0044225600000000, -0.0057508800000000 ] - [ 0.0017569900000000, -0.0012083100000000, -0.0024592900000000 ] - [ -0.0003476500000000, 0.0010873500000000, -0.0017591300000000 ] - [ 0.0007327500000000, 0.0007203700000000, -0.0010680800000000 ] - [ 0.0022364600000000, -0.0053741200000000, 0.0182365500000000 ] - [ 0.0044882000000000, 0.0028294300000000, 0.0069708600000000 ] - [ -0.0038584000000000, -0.0020696900000000, 0.0087153900000000 ] - [ 0.0016043100000000, -0.0006423600000000, 0.0025564700000000 ] - [ 0.0000756400000000, -0.0004480000000000, 0.0115542400000000 ] - [ -0.0013419400000000, 0.0010032100000000, 0.0019395900000000 ] - [ 0.0016789500000000, -0.0006467100000000, 0.0014204600000000 ] - [ -0.0003804700000000, -0.0001064300000000, 0.0013569700000000 ] - [ 0.0021279700000000, -0.0004298500000000, -0.0049034500000000 ] - [ -0.0029978000000000, 0.0015252000000000, -0.0084916600000000 ] - [ 0.0005176200000000, 0.0001097000000000, -0.0021535400000000 ] - [ -0.0005817900000000, 0.0000084200000000, -0.0032935800000000 ] - [ -0.0008909400000000, 0.0007447900000000, -0.0028208800000000 ] - [ 0.0016421800000000, 0.0049858800000000, -0.0091384200000000 ] - [ -0.0004335800000000, -0.0001791100000000, -0.0015270800000000 ] - [ 0.0016722500000000, -0.0028421900000000, -0.0058311500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0725187500000000, 0.0236897800000000, 0.1166289400000000 ] - [ 0.0003799100000000, -0.0006722000000000, 0.0016487300000000 ] - [ -0.0004847600000000, 0.0003755100000000, 0.0021349100000000 ] - [ -0.0004138300000000, 0.0001866500000000, 0.0009041000000000 ] - [ 0.0004323200000000, -0.0007682700000000, -0.0003184700000000 ] - [ -0.0010226100000000, -0.0015838600000000, -0.0003909500000000 ] - [ 0.0070889200000000, 0.0054745800000000, -0.0023649300000000 ] - [ -0.0014354000000000, 0.0003975300000000, -0.0003122800000000 ] - [ -0.0057137400000000, -0.0046268400000000, -0.0130318500000000 ] - [ 0.0007726800000000, -0.0001147500000000, -0.0001134700000000 ] - [ -0.0003018800000000, 0.0014664000000000, -0.0009909700000000 ] - [ 0.0005884000000000, 0.0009759100000000, -0.0000720800000000 ] - [ -0.0021670000000000, 0.0035685800000000, 0.0031002000000000 ] - [ 0.0001778400000000, 0.0003569100000000, 0.0017450400000000 ] - [ 0.0023258500000000, 0.0013899300000000, 0.0067121800000000 ] - [ 0.0013181000000000, -0.0006327100000000, 0.0043699600000000 ] - [ 0.0020228300000000, -0.0084925600000000, 0.0020729500000000 ] - [ 0.0008995500000000, -0.0004873100000000, 0.0013530000000000 ] - [ -0.0023462900000000, 0.0117369000000000, 0.0020667700000000 ] - [ 0.0010689400000000, 0.0002443900000000, 0.0013528100000000 ] - [ -0.0028363400000000, -0.0019082200000000, 0.0003585800000000 ] - [ 0.0152478300000000, 0.0063122700000000, -0.0082335600000000 ] - [ -0.0001843000000000, 0.0002637500000000, 0.0002070800000000 ] - [ 0.0008083100000000, -0.0005845400000000, 0.0008432000000000 ] - [ 0.0015204400000000, 0.0028609300000000, 0.0003637600000000 ] - [ 0.0001237300000000, 0.0005164900000000, 0.0002072300000000 ] - [ 0.0015989900000000, -0.0164806000000000, -0.0082263600000000 ] - [ 0.0003781800000000, -0.0000415400000000, 0.0008431400000000 ] - [ 0.0045223000000000, -0.0060926800000000, 0.0040472900000000 ] - [ -0.0052655000000000, -0.0015022400000000, 0.0022693800000000 ] - [ 0.0000232500000000, 0.0008309100000000, 0.0014521500000000 ] - [ -0.0012080900000000, 0.0004593900000000, 0.0010974300000000 ] - [ 0.0006517000000000, -0.0004981000000000, -0.0018047900000000 ] - [ 0.0005600500000000, 0.0002357200000000, -0.0017599400000000 ] - [ 0.0005252600000000, 0.0002914100000000, -0.0017520500000000 ] - [ 0.0002202800000000, 0.0007272900000000, -0.0018065900000000 ] - [ -0.0016575800000000, 0.0019819800000000, -0.0132483700000000 ] - [ 0.0017681500000000, -0.0000748700000000, -0.0009839200000000 ] - [ -0.0006343900000000, -0.0003449300000000, -0.0001129500000000 ] - [ 0.0003102400000000, 0.0002063400000000, -0.0000600300000000 ] - [ -0.0009166600000000, 0.0015201100000000, -0.0023511900000000 ] - [ 0.0010986800000000, 0.0011938200000000, -0.0003137300000000 ] - [ -0.0017047700000000, -0.0014454200000000, -0.0002993500000000 ] - [ 0.0012736500000000, -0.0006017900000000, -0.0003800000000000 ] - [ -0.0006563700000000, -0.0007124800000000, -0.0040448600000000 ] - [ -0.0000681400000000, -0.0004434900000000, -0.0013052300000000 ] - [ -0.0009877300000000, 0.0003952400000000, -0.0020292100000000 ] - [ -0.0001159300000000, 0.0000093000000000, -0.0008036200000000 ] - [ -0.0018257600000000, -0.0003535300000000, -0.0026485300000000 ] - [ 0.0000603300000000, -0.0009642400000000, -0.0026430100000000 ] - [ -0.0005573100000000, 0.0002789500000000, -0.0010866400000000 ] - [ 0.0002706900000000, -0.0004574100000000, -0.0010928400000000 ] - [ -0.0001672800000000, -0.0009514900000000, -0.0010197200000000 ] - [ 0.0000142700000000, -0.0000504300000000, -0.0004990600000000 ] - [ -0.0019753100000000, 0.0034981200000000, -0.0056115400000000 ] - [ 0.0005345100000000, 0.0002943100000000, -0.0007310800000000 ] - [ 0.0017166300000000, -0.0035802700000000, -0.0056043000000000 ] - [ -0.0010617900000000, -0.0004500300000000, -0.0010219900000000 ] - [ 0.0003275200000000, 0.0005901500000000, -0.0007334200000000 ] - [ -0.0000695000000000, 0.0000909300000000, -0.0004980700000000 ] - [ -0.0001266400000000, 0.0009516200000000, -0.0016810000000000 ] - [ 0.0003583100000000, 0.0002504300000000, -0.0009399000000000 ] - [ 0.0005273900000000, -0.0004550000000000, -0.0032282200000000 ] - [ 0.0007257400000000, -0.0001577100000000, -0.0012250400000000 ] - [ -0.0005432800000000, 0.0021102200000000, -0.0036201700000000 ] - [ 0.0541204900000000, -0.0299042600000000, -0.0580925300000000 ] - [ 0.0008062300000000, -0.0009529900000000, -0.0006225000000000 ] - [ -0.0000871400000000, -0.0012864000000000, -0.0032998200000000 ] - [ -0.0023327800000000, 0.0019354700000000, 0.0003580200000000 ] - [ 0.0067325300000000, 0.0100038800000000, 0.0004864900000000 ] - [ -0.0016837300000000, -0.0026264300000000, -0.0023620500000000 ] - [ 0.0041643700000000, -0.0028895500000000, 0.0009974100000000 ] - [ 0.0003995200000000, 0.0023074400000000, 0.0040758700000000 ] - [ 0.0000130400000000, 0.0007090000000000, 0.0018091000000000 ] - [ -0.0006328600000000, -0.0023402500000000, 0.0032553200000000 ] - [ -0.0001813900000000, -0.0004116600000000, 0.0014261400000000 ] - [ 0.0038781200000000, 0.0044568800000000, 0.0057414200000000 ] - [ -0.0017528500000000, 0.0012111600000000, 0.0024389300000000 ] - [ 0.0003539800000000, -0.0010790400000000, 0.0017423000000000 ] - [ -0.0007338100000000, -0.0007223600000000, 0.0010594000000000 ] - [ -0.0024308600000000, 0.0055364500000000, -0.0181555300000000 ] - [ -0.0044619300000000, -0.0028108000000000, -0.0069763400000000 ] - [ 0.0038399700000000, 0.0020318800000000, -0.0087141300000000 ] - [ -0.0015745100000000, 0.0006057400000000, -0.0025751500000000 ] - [ -0.0006908700000000, 0.0001766900000000, -0.0107385100000000 ] - [ 0.0013782500000000, -0.0009971000000000, -0.0018666900000000 ] - [ -0.0016906000000000, 0.0006544700000000, -0.0013910500000000 ] - [ 0.0003873600000000, 0.0001027100000000, -0.0013370600000000 ] - [ -0.0021009500000000, 0.0004351000000000, 0.0048780900000000 ] - [ 0.0029535700000000, -0.0014940700000000, 0.0084427900000000 ] - [ -0.0005112300000000, -0.0001127500000000, 0.0021439000000000 ] - [ 0.0005784400000000, -0.0000112700000000, 0.0032934200000000 ] - [ 0.0008950800000000, -0.0007541200000000, 0.0027906800000000 ] - [ -0.0016696900000000, -0.0050000600000000, 0.0091010700000000 ] - [ 0.0004378900000000, 0.0001858200000000, 0.0015091600000000 ] - [ -0.0016784700000000, 0.0028371800000000, 0.0057983000000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0085751800000000, -0.0004243100000000, 0.0005400200000000 ] - [ 0.0862103400000000, -0.0407001600000000, -0.0513218300000000 ] - [ -0.0034367600000000, 0.0030909700000000, -0.0008074900000000 ] - [ 0.0026247600000000, -0.0021776600000000, 0.0000946300000000 ] - [ 0.0020931700000000, -0.0009113100000000, -0.0012092800000000 ] - [ -0.0014919600000000, 0.0000755100000000, 0.0007252300000000 ] - [ 0.0047335400000000, 0.0017525200000000, -0.0044329000000000 ] - [ -0.0040890800000000, -0.0021222200000000, 0.0010878400000000 ] - [ -0.0040982300000000, -0.0020930700000000, -0.0010786200000000 ] - [ 0.0047256000000000, 0.0017819300000000, 0.0044433400000000 ] - [ -0.0015034700000000, 0.0001034500000000, -0.0007162600000000 ] - [ 0.0020797800000000, -0.0008780000000000, 0.0012143800000000 ] - [ 0.0026043100000000, -0.0021933500000000, -0.0000814800000000 ] - [ -0.0034693700000000, 0.0030784900000000, 0.0008095800000000 ] - [ 0.0899398600000000, -0.0435895600000000, 0.0547029100000000 ] - [ -0.0085777300000000, -0.0004277700000000, -0.0005455500000000 ] - [ -0.0028458100000000, -0.0002840300000000, -0.0016957500000000 ] - [ 0.0028129000000000, 0.0056346000000000, 0.0041672400000000 ] - [ -0.0059824200000000, 0.0022857900000000, -0.0023511800000000 ] - [ 0.0055102400000000, -0.0067570900000000, 0.0067279400000000 ] - [ 0.0450869000000000, 0.0413844700000000, -0.0296714800000000 ] - [ -0.0058597100000000, -0.0012466700000000, -0.0012960300000000 ] - [ 0.0056004800000000, -0.0003835300000000, 0.0021025500000000 ] - [ -0.0034770700000000, -0.0013897600000000, -0.0009604500000000 ] - [ -0.0034829000000000, -0.0013587500000000, 0.0009516400000000 ] - [ 0.0055738900000000, -0.0003532700000000, -0.0021138900000000 ] - [ -0.0058809600000000, -0.0012126300000000, 0.0012843400000000 ] - [ 0.0449482300000000, 0.0401010200000000, 0.0288122800000000 ] - [ 0.0055247500000000, -0.0067976600000000, -0.0067722500000000 ] - [ -0.0060287800000000, 0.0022801900000000, 0.0023414000000000 ] - [ 0.0027835500000000, 0.0056113000000000, -0.0041760200000000 ] - [ -0.0028744800000000, -0.0002939400000000, 0.0016879000000000 ] - [ 0.0001994600000000, -0.0009700100000000, 0.0006416500000000 ] - [ -0.0007689900000000, 0.0005423400000000, 0.0001894300000000 ] - [ 0.0018400500000000, 0.0004474800000000, -0.0003893700000000 ] - [ -0.0011178300000000, 0.0001137000000000, -0.0000068300000000 ] - [ -0.0043631400000000, -0.0017429500000000, 0.0029010900000000 ] - [ 0.0017632100000000, 0.0066389000000000, -0.0099720600000000 ] - [ -0.0016695000000000, 0.0017249700000000, 0.0026393100000000 ] - [ 0.0001253200000000, -0.0023308100000000, -0.0019441300000000 ] - [ 0.0001234000000000, -0.0022939700000000, 0.0019488300000000 ] - [ -0.0016861900000000, 0.0017396800000000, -0.0026312800000000 ] - [ 0.0017659300000000, 0.0067373100000000, 0.0100807800000000 ] - [ -0.0043751700000000, -0.0016935000000000, -0.0028840600000000 ] - [ -0.0011410200000000, 0.0000986200000000, 0.0000220800000000 ] - [ 0.0018030600000000, 0.0004348100000000, 0.0004041500000000 ] - [ -0.0007963300000000, 0.0005334300000000, -0.0001762100000000 ] - [ 0.0001709400000000, -0.0009824500000000, -0.0006334700000000 ] - [ 0.0014013600000000, -0.0003563000000000, 0.0038693600000000 ] - [ -0.0028923000000000, 0.0006163900000000, -0.0017526400000000 ] - [ 0.0019788900000000, -0.0015889500000000, 0.0003449000000000 ] - [ -0.0010229300000000, 0.0003495100000000, -0.0007381900000000 ] - [ -0.0006416700000000, -0.0003295800000000, -0.0004190500000000 ] - [ 0.0004671400000000, 0.0003792900000000, 0.0007083000000000 ] - [ -0.0011983900000000, 0.0011587600000000, -0.0023532600000000 ] - [ 0.0013600200000000, -0.0009112900000000, 0.0023238000000000 ] - [ 0.0013472900000000, -0.0008811200000000, -0.0023303200000000 ] - [ -0.0012124400000000, 0.0011871700000000, 0.0023492600000000 ] - [ 0.0004554100000000, 0.0004089300000000, -0.0007145000000000 ] - [ -0.0006557400000000, -0.0003019400000000, 0.0004106000000000 ] - [ -0.0010419300000000, 0.0003334800000000, 0.0007282900000000 ] - [ 0.0019485000000000, -0.0016013100000000, -0.0003579900000000 ] - [ -0.0029292300000000, 0.0006019500000000, 0.0017564600000000 ] - [ 0.0013596500000000, -0.0003550100000000, -0.0038770000000000 ] - [ -0.3248225600000000, 0.0000434500000000, -0.0026317900000000 ] - [ 0.0128953600000000, -0.0008931100000000, -0.0000049300000000 ] - [ -0.0050972100000000, 0.0008923000000000, -0.0000012900000000 ] - [ 0.0053088600000000, -0.0000006900000000, 0.0000024500000000 ] - [ -0.0141223400000000, -0.0017880700000000, -0.0011726600000000 ] - [ 0.0061145300000000, -0.0004871800000000, -0.0013682100000000 ] - [ -0.0140931800000000, -0.0017768400000000, 0.0011573600000000 ] - [ 0.0061086200000000, -0.0004887300000000, 0.0013678300000000 ] - [ 0.0008214400000000, 0.0009620300000000, 0.0002723500000000 ] - [ -0.0001364500000000, -0.0009614200000000, -0.0007273400000000 ] - [ -0.0001390500000000, -0.0009632400000000, 0.0007201300000000 ] - [ 0.0008263500000000, 0.0009609600000000, -0.0002752900000000 ] - [ 0.0066073300000000, 0.0018095400000000, -0.0096214800000000 ] - [ 0.0065898000000000, 0.0017567100000000, 0.0095483700000000 ] - [ -0.0001769500000000, 0.0004826200000000, -0.0020594000000000 ] - [ -0.0001662600000000, 0.0004928900000000, 0.0020610200000000 ] - [ 0.0174220400000000, 0.0204289400000000, 0.0023432100000000 ] - [ 0.0166326900000000, -0.0275386500000000, 0.0077854500000000 ] - [ 0.0166578100000000, -0.0276500000000000, -0.0076944100000000 ] - [ 0.0174345600000000, 0.0202825100000000, -0.0023792500000000 ] - [ 0.0144339400000000, 0.0051881800000000, 0.0241039000000000 ] - [ 0.0144254100000000, 0.0052385000000000, -0.0240549900000000 ] - [ 0.0010538900000000, -0.0009903800000000, 0.0024485500000000 ] - [ 0.0010564600000000, -0.0009964400000000, -0.0024556000000000 ] - [ -0.0062812600000000, -0.0000480100000000, -0.0000041700000000 ] - [ 0.0044669700000000, 0.0002167800000000, -0.0000081500000000 ] - [ -0.0026842100000000, 0.0007115900000000, 0.0000030000000000 ] - [ 0.0024357400000000, -0.0000309900000000, -0.0000019700000000 ] - [ -0.0140596400000000, 0.0030313500000000, -0.0066521300000000 ] - [ 0.0064177000000000, -0.0000995400000000, -0.0000118600000000 ] - [ -0.0141286500000000, 0.0030406200000000, 0.0067086900000000 ] - [ 0.0064230000000000, -0.0001187700000000, 0.0000019400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0021966700000000, -0.0037452800000000, 0.0036298900000000 ] - [ -0.0485349600000000, 0.0277221900000000, 0.0580670300000000 ] - [ -0.0013544100000000, 0.0016534100000000, 0.0006271700000000 ] - [ 0.0001050800000000, -0.0006527500000000, 0.0033139800000000 ] - [ -0.0003645800000000, -0.0027046700000000, -0.0024493700000000 ] - [ 0.0003154200000000, -0.0008481600000000, -0.0010594200000000 ] - [ 0.0001813200000000, 0.0008532400000000, -0.0057516100000000 ] - [ 0.0013563100000000, 0.0009277800000000, -0.0017450800000000 ] - [ -0.0013563100000000, -0.0009277800000000, -0.0017450800000000 ] - [ -0.0001813200000000, -0.0008532400000000, -0.0057516100000000 ] - [ -0.0003154200000000, 0.0008481600000000, -0.0010594200000000 ] - [ 0.0003645800000000, 0.0027046700000000, -0.0024493700000000 ] - [ -0.0001050800000000, 0.0006527500000000, 0.0033139800000000 ] - [ 0.0013544100000000, -0.0016534100000000, 0.0006271700000000 ] - [ 0.0485349600000000, -0.0277221900000000, 0.0580670300000000 ] - [ 0.0021966700000000, 0.0037452800000000, 0.0036298900000000 ] - [ 0.0007281000000000, -0.0004329400000000, 0.0023838300000000 ] - [ 0.0014266300000000, -0.0045802100000000, -0.0009811900000000 ] - [ -0.0026720100000000, 0.0019839400000000, -0.0003535600000000 ] - [ 0.0066867700000000, 0.0084781200000000, -0.0004356500000000 ] - [ -0.0264993200000000, -0.0464895700000000, 0.0574359200000000 ] - [ 0.0006601100000000, 0.0000701500000000, 0.0032909700000000 ] - [ 0.0037550500000000, -0.0022407400000000, 0.0036124900000000 ] - [ -0.0016532000000000, -0.0013953300000000, 0.0006152700000000 ] - [ 0.0016532000000000, 0.0013953300000000, 0.0006152700000000 ] - [ -0.0037550500000000, 0.0022407400000000, 0.0036124900000000 ] - [ -0.0006601100000000, -0.0000701500000000, 0.0032909700000000 ] - [ 0.0264993200000000, 0.0464895700000000, 0.0574359200000000 ] - [ -0.0066867700000000, -0.0084781200000000, -0.0004356500000000 ] - [ 0.0026720100000000, -0.0019839400000000, -0.0003535600000000 ] - [ -0.0014266300000000, 0.0045802100000000, -0.0009811900000000 ] - [ -0.0007281000000000, 0.0004329400000000, 0.0023838300000000 ] - [ 0.0012325000000000, 0.0006847200000000, -0.0032612300000000 ] - [ 0.0002095600000000, 0.0001788200000000, -0.0014253100000000 ] - [ 0.0011742800000000, 0.0003051000000000, -0.0040846400000000 ] - [ 0.0000296800000000, 0.0000372400000000, -0.0018072800000000 ] - [ 0.0045921700000000, 0.0013708200000000, -0.0009952900000000 ] - [ -0.0083896100000000, 0.0065601500000000, -0.0004237600000000 ] - [ 0.0004369900000000, 0.0006974900000000, 0.0023742500000000 ] - [ -0.0019838600000000, -0.0027297100000000, -0.0003700200000000 ] - [ 0.0019838600000000, 0.0027297100000000, -0.0003700200000000 ] - [ -0.0004369900000000, -0.0006974900000000, 0.0023742500000000 ] - [ 0.0083896100000000, -0.0065601500000000, -0.0004237600000000 ] - [ -0.0045921700000000, -0.0013708200000000, -0.0009952900000000 ] - [ -0.0000296800000000, -0.0000372400000000, -0.0018072800000000 ] - [ -0.0011742800000000, -0.0003051000000000, -0.0040846400000000 ] - [ -0.0002095600000000, -0.0001788200000000, -0.0014253100000000 ] - [ -0.0012325000000000, -0.0006847200000000, -0.0032612300000000 ] - [ 0.0008792000000000, -0.0001966600000000, -0.0057429600000000 ] - [ -0.0026512400000000, 0.0003723300000000, -0.0024497100000000 ] - [ 0.0009661900000000, -0.0013470500000000, -0.0017563900000000 ] - [ -0.0008117000000000, -0.0003110400000000, -0.0010690600000000 ] - [ -0.0001745600000000, 0.0001700400000000, -0.0014322200000000 ] - [ -0.0000260400000000, -0.0000094900000000, -0.0018110000000000 ] - [ -0.0006807700000000, 0.0011965200000000, -0.0032647900000000 ] - [ -0.0002890400000000, 0.0011387800000000, -0.0040919500000000 ] - [ 0.0002890400000000, -0.0011387800000000, -0.0040919500000000 ] - [ 0.0006807700000000, -0.0011965200000000, -0.0032647900000000 ] - [ 0.0000260400000000, 0.0000094900000000, -0.0018110000000000 ] - [ 0.0001745600000000, -0.0001700400000000, -0.0014322200000000 ] - [ 0.0008117000000000, 0.0003110400000000, -0.0010690600000000 ] - [ -0.0009661900000000, 0.0013470500000000, -0.0017563900000000 ] - [ 0.0026512400000000, -0.0003723300000000, -0.0024497100000000 ] - [ -0.0008792000000000, 0.0001966600000000, -0.0057429600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2418438600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043199100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043326000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038458900000000 ] - [ -0.0011932400000000, 0.0096269000000000, 0.0076139400000000 ] - [ -0.0013614700000000, 0.0020571100000000, 0.0011470600000000 ] - [ 0.0011932400000000, -0.0096269000000000, 0.0076139400000000 ] - [ 0.0013614700000000, -0.0020571100000000, 0.0011470600000000 ] - [ -0.0002685300000000, 0.0007295500000000, 0.0038878000000000 ] - [ 0.0007178200000000, 0.0002773800000000, 0.0038868000000000 ] - [ -0.0007178200000000, -0.0002773800000000, 0.0038868000000000 ] - [ 0.0002685300000000, -0.0007295500000000, 0.0038878000000000 ] - [ -0.0095424700000000, -0.0011377500000000, 0.0075847800000000 ] - [ 0.0095424700000000, 0.0011377500000000, 0.0075847800000000 ] - [ -0.0020634400000000, -0.0013742300000000, 0.0011618100000000 ] - [ 0.0020634400000000, 0.0013742300000000, 0.0011618100000000 ] - [ -0.0097332000000000, -0.0033439000000000, -0.0191261600000000 ] - [ -0.0032721700000000, 0.0096493000000000, -0.0190427200000000 ] - [ 0.0032721700000000, -0.0096493000000000, -0.0190427200000000 ] - [ 0.0097332000000000, 0.0033439000000000, -0.0191261600000000 ] - [ 0.0165099500000000, 0.0024050400000000, 0.0181321600000000 ] - [ -0.0165099500000000, -0.0024050400000000, 0.0181321600000000 ] - [ 0.0014268100000000, -0.0009603000000000, 0.0004886600000000 ] - [ -0.0014268100000000, 0.0009603000000000, 0.0004886600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0129596000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0060334300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0060454200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033109400000000 ] - [ 0.0024798600000000, -0.0163967500000000, 0.0181647000000000 ] - [ -0.0009722400000000, -0.0014148400000000, 0.0005082900000000 ] - [ -0.0024798600000000, 0.0163967500000000, 0.0181647000000000 ] - [ 0.0009722400000000, 0.0014148400000000, 0.0005082900000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0182406700000000, -0.0102936100000000, 0.0025191900000000 ] - [ -0.0100695400000000, -0.0006298800000000, 0.0044675000000000 ] - [ 0.0066687000000000, -0.0082626500000000, -0.0038556400000000 ] - [ -0.0056948600000000, 0.0033766800000000, 0.0015909500000000 ] - [ 0.0008679700000000, 0.0044281000000000, 0.0049991700000000 ] - [ -0.0033650600000000, -0.0023914200000000, -0.0028399100000000 ] - [ 0.0005450600000000, 0.0001873100000000, 0.0007547100000000 ] - [ -0.0009594000000000, -0.0000445800000000, -0.0001796700000000 ] - [ 0.0008740400000000, 0.0044599400000000, -0.0049879700000000 ] - [ -0.0033989100000000, -0.0023615400000000, 0.0028409500000000 ] - [ 0.0005444800000000, 0.0002215400000000, -0.0007445800000000 ] - [ -0.0009795100000000, -0.0000156500000000, 0.0001838500000000 ] - [ 0.0178803000000000, -0.0096377000000000, -0.0021531200000000 ] - [ -0.0101147600000000, -0.0006721100000000, -0.0044827000000000 ] - [ 0.0066044700000000, -0.0082436900000000, 0.0038402600000000 ] - [ -0.0057100400000000, 0.0033794300000000, -0.0015893200000000 ] - [ 0.0158277100000000, -0.0035441600000000, -0.0001408900000000 ] - [ -0.0076299000000000, 0.0023274500000000, 0.0013379500000000 ] - [ 0.0016545200000000, 0.0006024600000000, -0.0016858300000000 ] - [ -0.0015576200000000, 0.0000950700000000, 0.0003753300000000 ] - [ 0.0198105500000000, 0.0099030000000000, 0.0051423400000000 ] - [ -0.0114534300000000, 0.0023606800000000, 0.0020648500000000 ] - [ 0.0011707700000000, 0.0065273000000000, -0.0028273600000000 ] - [ -0.0042150300000000, -0.0057880000000000, 0.0006239500000000 ] - [ 0.0209058100000000, 0.0108636500000000, -0.0057758200000000 ] - [ -0.0113890400000000, 0.0022986900000000, -0.0020350100000000 ] - [ 0.0011791800000000, 0.0065567000000000, 0.0028134600000000 ] - [ -0.0042395400000000, -0.0057513600000000, -0.0006258500000000 ] - [ 0.0154789600000000, -0.0037320800000000, 0.0006297500000000 ] - [ -0.0076547900000000, 0.0023294200000000, -0.0013838000000000 ] - [ 0.0016125500000000, 0.0006163900000000, 0.0016814700000000 ] - [ -0.0015810900000000, 0.0000782800000000, -0.0003920000000000 ] - [ 0.0025021200000000, 0.0000987300000000, -0.0029683200000000 ] - [ -0.0025015700000000, -0.0003776400000000, 0.0021270000000000 ] - [ 0.0012457000000000, -0.0002086300000000, -0.0005770400000000 ] - [ -0.0013008300000000, 0.0005133700000000, 0.0005192500000000 ] - [ 0.0134571100000000, 0.0018099800000000, -0.0003998500000000 ] - [ -0.0079677200000000, -0.0019099400000000, -0.0006316900000000 ] - [ 0.0043712800000000, -0.0003554000000000, 0.0010076100000000 ] - [ -0.0026027400000000, 0.0000757600000000, -0.0000975700000000 ] - [ 0.0134258800000000, 0.0019662700000000, 0.0002214600000000 ] - [ -0.0079717000000000, -0.0018866600000000, 0.0006700300000000 ] - [ 0.0043411500000000, -0.0003461200000000, -0.0009922400000000 ] - [ -0.0026028800000000, 0.0001298100000000, 0.0001107300000000 ] - [ 0.0024934900000000, 0.0000850800000000, 0.0029816500000000 ] - [ -0.0025291600000000, -0.0003882000000000, -0.0021034200000000 ] - [ 0.0012135200000000, -0.0002198000000000, 0.0005838600000000 ] - [ -0.0013431000000000, 0.0005064800000000, -0.0005121500000000 ] - [ 0.0058233000000000, -0.0024880400000000, -0.0016662200000000 ] - [ -0.0037343600000000, 0.0023494200000000, 0.0009006300000000 ] - [ 0.0006251600000000, 0.0016117400000000, -0.0016933300000000 ] - [ -0.0014951500000000, 0.0001211900000000, 0.0004379200000000 ] - [ 0.0021747200000000, -0.0004860500000000, -0.0015119900000000 ] - [ -0.0020680200000000, -0.0000131500000000, -0.0000199700000000 ] - [ 0.0012638100000000, 0.0002570700000000, 0.0004309500000000 ] - [ -0.0011395400000000, -0.0004132900000000, -0.0001177200000000 ] - [ 0.0021584800000000, -0.0004619600000000, 0.0015093000000000 ] - [ -0.0020798400000000, 0.0000110200000000, -0.0000014400000000 ] - [ 0.0012532300000000, 0.0002947100000000, -0.0004362400000000 ] - [ -0.0011422500000000, -0.0003774100000000, 0.0001055300000000 ] - [ 0.0058376800000000, -0.0025052500000000, 0.0016456800000000 ] - [ -0.0037792500000000, 0.0023350200000000, -0.0008860600000000 ] - [ 0.0006179400000000, 0.0015701400000000, 0.0016592100000000 ] - [ -0.0015441200000000, 0.0001230600000000, -0.0004340500000000 ] - [ 0.0173956300000000, 0.0274791700000000, -0.0096839400000000 ] - [ 0.0166221400000000, -0.0204415900000000, -0.0032810200000000 ] - [ 0.0166722800000000, -0.0202705000000000, 0.0033333200000000 ] - [ 0.0174659200000000, 0.0277101800000000, 0.0096981300000000 ] - [ 0.0144451500000000, -0.0030424100000000, -0.0164002500000000 ] - [ 0.0144166100000000, -0.0030288500000000, 0.0165054500000000 ] - [ 0.0010660200000000, 0.0001087400000000, -0.0014177600000000 ] - [ 0.0010445500000000, 0.0001119300000000, 0.0014238800000000 ] - [ -0.0062780500000000, 0.0000465400000000, 0.0000013200000000 ] - [ 0.0044682900000000, -0.0007123000000000, -0.0000014900000000 ] - [ -0.0026822800000000, -0.0002154400000000, 0.0000016900000000 ] - [ 0.0024379400000000, 0.0000306300000000, -0.0000000300000000 ] - [ -0.0140646100000000, -0.0051752400000000, -0.0024159400000000 ] - [ 0.0064238000000000, 0.0009794600000000, 0.0009487300000000 ] - [ -0.0141207700000000, -0.0052520700000000, 0.0024695200000000 ] - [ 0.0064188000000000, 0.0010096200000000, -0.0009836500000000 ] - [ -0.1700929000000000, -0.0000070000000000, 0.0000947800000000 ] - [ 0.0277831800000000, -0.0001353500000000, 0.0000170700000000 ] - [ -0.0135168800000000, 0.0001347800000000, -0.0000081300000000 ] - [ 0.0095018400000000, 0.0000014400000000, 0.0000061200000000 ] - [ -0.0229533000000000, 0.0032151800000000, 0.0026776300000000 ] - [ 0.0089610400000000, 0.0003250100000000, 0.0001680800000000 ] - [ -0.0229699200000000, 0.0031267700000000, -0.0027683400000000 ] - [ 0.0089654100000000, 0.0003484900000000, -0.0001261400000000 ] - [ 0.0002487700000000, 0.0017158100000000, -0.0007263400000000 ] - [ 0.0010916000000000, -0.0017139700000000, 0.0000456900000000 ] - [ 0.0011185900000000, -0.0017115700000000, -0.0000429400000000 ] - [ 0.0002249800000000, 0.0017119400000000, 0.0007254200000000 ] - [ 0.0159205700000000, -0.0031526800000000, 0.0320636000000000 ] - [ 0.0159015500000000, -0.0031893300000000, -0.0323375500000000 ] - [ 0.0006344500000000, -0.0003395600000000, 0.0036544700000000 ] - [ 0.0005939800000000, -0.0003328300000000, -0.0036690400000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0011888600000000, -0.0044583800000000, 0.0182485900000000 ] - [ -0.0016297500000000, 0.0004134500000000, 0.0070001700000000 ] - [ -0.0041856400000000, -0.0025541600000000, 0.0087471400000000 ] - [ 0.0021217300000000, -0.0018385900000000, 0.0025768700000000 ] - [ 0.0033756000000000, -0.0055719400000000, -0.0091216700000000 ] - [ -0.0049580300000000, -0.0039609200000000, -0.0058013800000000 ] - [ 0.0027330100000000, 0.0014192300000000, -0.0027969800000000 ] - [ -0.0004784900000000, -0.0000066200000000, -0.0015096800000000 ] - [ -0.0033756000000000, 0.0055719400000000, -0.0091216700000000 ] - [ 0.0049580300000000, 0.0039609200000000, -0.0058013800000000 ] - [ -0.0027330100000000, -0.0014192300000000, -0.0027969800000000 ] - [ 0.0004784900000000, 0.0000066200000000, -0.0015096800000000 ] - [ -0.0011888600000000, 0.0044583800000000, 0.0182485900000000 ] - [ 0.0016297500000000, -0.0004134500000000, 0.0070001700000000 ] - [ 0.0041856400000000, 0.0025541600000000, 0.0087471400000000 ] - [ -0.0021217300000000, 0.0018385900000000, 0.0025768700000000 ] - [ 0.0032672000000000, -0.0009809000000000, 0.0116449100000000 ] - [ 0.0077136800000000, -0.0027392800000000, 0.0019079600000000 ] - [ -0.0015518700000000, 0.0040553100000000, 0.0014182500000000 ] - [ 0.0009400300000000, 0.0002567900000000, 0.0013514500000000 ] - [ 0.0041192200000000, 0.0008913700000000, 0.0181436900000000 ] - [ 0.0025742900000000, -0.0042062400000000, 0.0086854000000000 ] - [ -0.0003906400000000, -0.0016344400000000, 0.0069466400000000 ] - [ 0.0018712700000000, 0.0021378500000000, 0.0025548500000000 ] - [ -0.0041192200000000, -0.0008913700000000, 0.0181436900000000 ] - [ -0.0025742900000000, 0.0042062400000000, 0.0086854000000000 ] - [ 0.0003906400000000, 0.0016344400000000, 0.0069466400000000 ] - [ -0.0018712700000000, -0.0021378500000000, 0.0025548500000000 ] - [ -0.0032672000000000, 0.0009809000000000, 0.0116449100000000 ] - [ -0.0077136800000000, 0.0027392800000000, 0.0019079600000000 ] - [ 0.0015518700000000, -0.0040553100000000, 0.0014182500000000 ] - [ -0.0009400300000000, -0.0002567900000000, 0.0013514500000000 ] - [ 0.0005927900000000, 0.0009216300000000, -0.0084558900000000 ] - [ 0.0019582800000000, 0.0009611500000000, -0.0048837000000000 ] - [ 0.0004172600000000, 0.0000028900000000, -0.0032880600000000 ] - [ 0.0006563300000000, 0.0000670100000000, -0.0021498200000000 ] - [ 0.0013346100000000, 0.0025604600000000, 0.0106467700000000 ] - [ -0.0040476200000000, -0.0015794100000000, 0.0013950000000000 ] - [ 0.0027313300000000, 0.0076562900000000, 0.0018964000000000 ] - [ -0.0002471300000000, 0.0009002300000000, 0.0013381000000000 ] - [ -0.0013346100000000, -0.0025604600000000, 0.0106467700000000 ] - [ 0.0040476200000000, 0.0015794100000000, 0.0013950000000000 ] - [ -0.0027313300000000, -0.0076562900000000, 0.0018964000000000 ] - [ 0.0002471300000000, -0.0009002300000000, 0.0013381000000000 ] - [ -0.0005927900000000, -0.0009216300000000, -0.0084558900000000 ] - [ -0.0019582800000000, -0.0009611500000000, -0.0048837000000000 ] - [ -0.0004172600000000, -0.0000028900000000, -0.0032880600000000 ] - [ -0.0006563300000000, -0.0000670100000000, -0.0021498200000000 ] - [ -0.0055081300000000, -0.0033444700000000, -0.0091166100000000 ] - [ 0.0014421400000000, -0.0027182500000000, -0.0028115700000000 ] - [ -0.0039310900000000, 0.0049695300000000, -0.0058283700000000 ] - [ 0.0000248300000000, 0.0004829100000000, -0.0015270600000000 ] - [ -0.0009214800000000, 0.0005418400000000, -0.0084785200000000 ] - [ 0.0000137800000000, 0.0003847100000000, -0.0032935900000000 ] - [ -0.0009495400000000, 0.0019352300000000, -0.0048943800000000 ] - [ -0.0000547600000000, 0.0006225000000000, -0.0021504400000000 ] - [ 0.0009214800000000, -0.0005418400000000, -0.0084785200000000 ] - [ -0.0000137800000000, -0.0003847100000000, -0.0032935900000000 ] - [ 0.0009495400000000, -0.0019352300000000, -0.0048943800000000 ] - [ 0.0000547600000000, -0.0006225000000000, -0.0021504400000000 ] - [ 0.0055081300000000, 0.0033444700000000, -0.0091166100000000 ] - [ -0.0014421400000000, 0.0027182500000000, -0.0028115700000000 ] - [ 0.0039310900000000, -0.0049695300000000, -0.0058283700000000 ] - [ -0.0000248300000000, -0.0004829100000000, -0.0015270600000000 ] - [ 0.0023902900000000, 0.0077793200000000, -0.0191297800000000 ] - [ 0.0077036900000000, -0.0023337300000000, -0.0190346500000000 ] - [ -0.0077036900000000, 0.0023337300000000, -0.0190346500000000 ] - [ -0.0023902900000000, -0.0077793200000000, -0.0191297800000000 ] - [ -0.0241836700000000, 0.0066962700000000, 0.0182007700000000 ] - [ 0.0241836700000000, -0.0066962700000000, 0.0182007700000000 ] - [ -0.0024540700000000, 0.0000034700000000, 0.0004856700000000 ] - [ 0.0024540700000000, -0.0000034700000000, 0.0004856700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0129580400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0060395900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0060420200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033094800000000 ] - [ 0.0066630300000000, 0.0239769100000000, 0.0180938300000000 ] - [ 0.0000083000000000, 0.0024503000000000, 0.0005123000000000 ] - [ -0.0066630300000000, -0.0239769100000000, 0.0180938300000000 ] - [ -0.0000083000000000, -0.0024503000000000, 0.0005123000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1933732200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0135442100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0135210300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0068576300000000 ] - [ 0.0027512400000000, -0.0323590800000000, 0.0230536900000000 ] - [ 0.0001473200000000, -0.0036721700000000, 0.0005855600000000 ] - [ -0.0027512400000000, 0.0323590800000000, 0.0230536900000000 ] - [ -0.0001473200000000, 0.0036721700000000, 0.0005855600000000 ] - [ 0.0007123600000000, -0.0000548700000000, 0.0123534500000000 ] - [ -0.0000327000000000, -0.0007380800000000, 0.0123563500000000 ] - [ 0.0000327000000000, 0.0007380800000000, 0.0123563500000000 ] - [ -0.0007123600000000, 0.0000548700000000, 0.0123534500000000 ] - [ 0.0320378400000000, 0.0026917100000000, 0.0229753700000000 ] - [ -0.0320378400000000, -0.0026917100000000, 0.0229753700000000 ] - [ 0.0036542800000000, 0.0001515900000000, 0.0006264400000000 ] - [ -0.0036542800000000, -0.0001515900000000, 0.0006264400000000 ]