# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/78b1acbf-68c3-4a53-8f32-acfae3074051/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 Zn2SiO4 / I-42d (122) / materials id 556163](https://mdr.nims.go.jp/datasets/ca44b1c4-fbb8-4dcb-ad6a-9069f5c1dd9e) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -3.516587625000000, 3.516587625000000, 3.218937445000000 ] # a - [ 3.516587625000000, -3.516587625000000, 3.218937445000000 ] # b - [ 3.516587625000000, 3.516587625000000, -3.218937445000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.875000000000000, 0.968435510000000, 0.593435510000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.375000000000000, 0.281564490000000, 0.406564490000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.031564490000000, 0.625000000000000, 0.906564490000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.718435510000000, 0.125000000000000, 0.093435510000000 ] mass: 65.380000 - symbol: Si # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: O # 7 coordinates: [ 0.122851130000000, 0.413499970000000, 0.321246240000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.198395110000000, 0.877148870000000, 0.290648840000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.627148870000000, 0.448395110000000, 0.790648840000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.163499970000000, 0.372851130000000, 0.821246240000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.551604890000000, 0.342253730000000, 0.178753760000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.586500030000000, 0.907746270000000, 0.709351160000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.092253730000000, 0.801604890000000, 0.678753760000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.657746270000000, 0.836500030000000, 0.209351160000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.142183290541495, 0.155330760085647 ] # a* - [ 0.142183290541495, 0.000000000000000, 0.155330760085647 ] # b* - [ 0.142183290541495, 0.142183290541495, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.033175250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.033175250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.437874890000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.843435510000000, 0.750000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.656564490000000, 0.750000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.750000000000000, 0.156564490000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.750000000000000, 0.343435510000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.343435510000000, 0.250000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.156564490000000, 0.250000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 7 coordinates: [ 0.250000000000000, 0.656564490000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 8 coordinates: [ 0.250000000000000, 0.843435510000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 4 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.305947540000000, 0.015298700000000, 0.107552430000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.484701300000000, 0.805947540000000, 0.392447570000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.805947540000000, 0.984701300000000, 0.642447570000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.515298700000000, 0.305947540000000, 0.857552430000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.984701300000000, 0.194052460000000, 0.357552430000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.515298700000000, 0.194052460000000, 0.392447570000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.694052460000000, 0.984701300000000, 0.107552430000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.694052460000000, 0.515298700000000, 0.142447570000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.805947540000000, 0.515298700000000, 0.607552430000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.984701300000000, 0.305947540000000, 0.892447570000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.305947540000000, 0.484701300000000, 0.142447570000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.015298700000000, 0.805947540000000, 0.357552430000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 25 coordinates: [ 0.484701300000000, 0.694052460000000, 0.857552430000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 26 coordinates: [ 0.015298700000000, 0.694052460000000, 0.892447570000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 27 coordinates: [ 0.194052460000000, 0.484701300000000, 0.607552430000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.194052460000000, 0.015298700000000, 0.642447570000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 7.033175250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.033175250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.875749780000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.843435510000000, 0.750000000000000, 0.062500000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.843435510000000, 0.750000000000000, 0.562500000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.656564490000000, 0.750000000000000, 0.312500000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.656564490000000, 0.750000000000000, 0.812500000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 5 coordinates: [ 0.750000000000000, 0.156564490000000, 0.437500000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.750000000000000, 0.156564490000000, 0.937500000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.750000000000000, 0.343435510000000, 0.187500000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.750000000000000, 0.343435510000000, 0.687500000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 9 coordinates: [ 0.343435510000000, 0.250000000000000, 0.312500000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.343435510000000, 0.250000000000000, 0.812500000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.156564490000000, 0.250000000000000, 0.062500000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 12 coordinates: [ 0.156564490000000, 0.250000000000000, 0.562500000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 13 coordinates: [ 0.250000000000000, 0.656564490000000, 0.187500000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 14 coordinates: [ 0.250000000000000, 0.656564490000000, 0.687500000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 15 coordinates: [ 0.250000000000000, 0.843435510000000, 0.437500000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 16 coordinates: [ 0.250000000000000, 0.843435510000000, 0.937500000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: O # 25 coordinates: [ 0.305947540000000, 0.015298700000000, 0.053776215000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.305947540000000, 0.015298700000000, 0.553776215000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.484701300000000, 0.805947540000000, 0.196223785000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.484701300000000, 0.805947540000000, 0.696223785000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.805947540000000, 0.984701300000000, 0.321223785000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.805947540000000, 0.984701300000000, 0.821223785000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.515298700000000, 0.305947540000000, 0.428776215000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.515298700000000, 0.305947540000000, 0.928776215000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.984701300000000, 0.194052460000000, 0.178776215000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.984701300000000, 0.194052460000000, 0.678776215000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.515298700000000, 0.194052460000000, 0.196223785000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.515298700000000, 0.194052460000000, 0.696223785000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.694052460000000, 0.984701300000000, 0.053776215000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.694052460000000, 0.984701300000000, 0.553776215000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.694052460000000, 0.515298700000000, 0.071223785000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.694052460000000, 0.515298700000000, 0.571223785000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.805947540000000, 0.515298700000000, 0.303776215000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.805947540000000, 0.515298700000000, 0.803776215000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 43 coordinates: [ 0.984701300000000, 0.305947540000000, 0.446223785000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.984701300000000, 0.305947540000000, 0.946223785000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 45 coordinates: [ 0.305947540000000, 0.484701300000000, 0.071223785000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.305947540000000, 0.484701300000000, 0.571223785000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 47 coordinates: [ 0.015298700000000, 0.805947540000000, 0.178776215000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.015298700000000, 0.805947540000000, 0.678776215000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 49 coordinates: [ 0.484701300000000, 0.694052460000000, 0.428776215000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 50 coordinates: [ 0.484701300000000, 0.694052460000000, 0.928776215000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 51 coordinates: [ 0.015298700000000, 0.694052460000000, 0.446223785000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 52 coordinates: [ 0.015298700000000, 0.694052460000000, 0.946223785000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 53 coordinates: [ 0.194052460000000, 0.484701300000000, 0.303776215000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 54 coordinates: [ 0.194052460000000, 0.484701300000000, 0.803776215000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 55 coordinates: [ 0.194052460000000, 0.015298700000000, 0.321223785000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 56 coordinates: [ 0.194052460000000, 0.015298700000000, 0.821223785000000 ] mass: 15.999400 reduced_to: 39born_effective_charge:- # 1 (Zn) - [ 2.244139150000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.139092060000000, 0.246166990000000 ] - [ -0.000000000000000, 0.251127530000000, 2.103542040000000 ]- # 2 (Zn) - [ 2.244139150000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.139092060000000, -0.246166990000000 ] - [ 0.000000000000000, -0.251127530000000, 2.103542040000000 ]- # 3 (Zn) - [ 2.139092060000000, 0.000000000000000, -0.246166990000000 ] - [ -0.000000000000000, 2.244139150000000, 0.000000000000000 ] - [ -0.251127530000000, -0.000000000000000, 2.103542040000000 ]- # 4 (Zn) - [ 2.139092060000000, 0.000000000000000, 0.246166990000000 ] - [ -0.000000000000000, 2.244139150000000, -0.000000000000000 ] - [ 0.251127530000000, 0.000000000000000, 2.103542040000000 ]- # 5 (Si) - [ 3.116818290000000, -0.039683950000000, -0.000000000000000 ] - [ 0.039683950000000, 3.116818290000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.951177990000000 ]- # 6 (Si) - [ 3.116818290000000, 0.039683950000000, -0.000000000000000 ] - [ -0.039683950000000, 3.116818290000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.951177990000000 ]- # 7 (O) - [ -1.977355990000000, 0.228721090000000, -0.460610580000000 ] - [ 0.224358920000000, -1.772668760000000, -0.167788620000000 ] - [ -0.473643830000000, -0.194109780000000, -1.789565520000000 ]- # 8 (O) - [ -1.772668760000000, -0.224358920000000, -0.167788620000000 ] - [ -0.228721090000000, -1.977355990000000, 0.460610580000000 ] - [ -0.194109780000000, 0.473643830000000, -1.789565520000000 ]- # 9 (O) - [ -1.977355990000000, -0.228721090000000, 0.460610580000000 ] - [ -0.224358920000000, -1.772668760000000, -0.167788620000000 ] - [ 0.473643830000000, -0.194109780000000, -1.789565520000000 ]- # 10 (O) - [ -1.772668760000000, 0.224358920000000, -0.167788620000000 ] - [ 0.228721090000000, -1.977355990000000, -0.460610580000000 ] - [ -0.194109780000000, -0.473643830000000, -1.789565520000000 ]- # 11 (O) - [ -1.772668760000000, 0.224358920000000, 0.167788620000000 ] - [ 0.228721090000000, -1.977355990000000, 0.460610580000000 ] - [ 0.194109780000000, 0.473643830000000, -1.789565520000000 ]- # 12 (O) - [ -1.772668760000000, -0.224358920000000, 0.167788620000000 ] - [ -0.228721090000000, -1.977355990000000, -0.460610580000000 ] - [ 0.194109780000000, -0.473643830000000, -1.789565520000000 ]- # 13 (O) - [ -1.977355990000000, 0.228721090000000, 0.460610580000000 ] - [ 0.224358920000000, -1.772668760000000, 0.167788620000000 ] - [ 0.473643830000000, 0.194109780000000, -1.789565520000000 ]- # 14 (O) - [ -1.977355990000000, -0.228721090000000, -0.460610580000000 ] - [ -0.224358920000000, -1.772668760000000, 0.167788620000000 ] - [ -0.473643830000000, 0.194109780000000, -1.789565520000000 ]dielectric_constant: - [ 3.506165310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.506165310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.421930830000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1108690500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004352400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0027526700000000, -0.0004382800000000, -0.0037667000000000 ] - [ -0.0027526700000000, 0.0004382800000000, 0.0037667000000000 ] - [ -0.0002862600000000, 0.0004034600000000, 0.0001149100000000 ] - [ -0.0044908600000000, -0.0031384400000000, 0.0070358300000000 ] - [ -0.0044908600000000, 0.0031384400000000, -0.0070358300000000 ] - [ -0.0002862600000000, -0.0004034600000000, -0.0001149100000000 ] - [ 0.0021718500000000, -0.0000692200000000, -0.0019887400000000 ] - [ 0.0021718500000000, 0.0000692200000000, 0.0019887400000000 ] - [ 0.0013798700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001585300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0137252200000000, -0.0031427200000000, 0.0037893200000000 ] - [ 0.0008035400000000, 0.0004015900000000, -0.0004993200000000 ] - [ 0.0008035400000000, -0.0004015900000000, 0.0004993200000000 ] - [ 0.0137252200000000, 0.0031427200000000, -0.0037893200000000 ] - [ -0.0026668400000000, 0.0147076800000000, 0.0086132300000000 ] - [ -0.0017641700000000, 0.0010045600000000, -0.0006531700000000 ] - [ 0.0201716400000000, -0.0091853200000000, -0.0065209200000000 ] - [ 0.0000966200000000, -0.0002573200000000, 0.0003750800000000 ] - [ 0.0201716400000000, 0.0091853200000000, 0.0065209200000000 ] - [ 0.0000966200000000, 0.0002573200000000, -0.0003750800000000 ] - [ -0.0017641700000000, -0.0010045600000000, 0.0006531700000000 ] - [ -0.0026668400000000, -0.0147076800000000, -0.0086132300000000 ] - [ -0.0076765100000000, -0.0008286500000000, -0.0015807100000000 ] - [ -0.0004068000000000, 0.0001263800000000, -0.0003882200000000 ] - [ -0.0063138500000000, -0.0007784100000000, 0.0045913300000000 ] - [ -0.0004402500000000, 0.0001218700000000, -0.0006484300000000 ] - [ 0.0034291700000000, -0.0020176800000000, -0.0019197300000000 ] - [ 0.0024397800000000, -0.0010853700000000, -0.0014612800000000 ] - [ 0.0000063500000000, -0.0001474800000000, 0.0002642600000000 ] - [ -0.0038289900000000, -0.0011018600000000, -0.0040907900000000 ] - [ 0.0027248900000000, -0.0044229800000000, 0.0010459900000000 ] - [ 0.0002551200000000, 0.0002779800000000, -0.0001965100000000 ] - [ -0.0038289900000000, 0.0011018600000000, 0.0040907900000000 ] - [ 0.0000063500000000, 0.0001474800000000, -0.0002642600000000 ] - [ 0.0179833200000000, -0.0244521100000000, 0.0009185400000000 ] - [ 0.0003959300000000, -0.0000471400000000, -0.0003968000000000 ] - [ 0.0179833200000000, 0.0244521100000000, -0.0009185400000000 ] - [ 0.0003959300000000, 0.0000471400000000, 0.0003968000000000 ] - [ 0.0024397800000000, 0.0010853700000000, 0.0014612800000000 ] - [ 0.0034291700000000, 0.0020176800000000, 0.0019197300000000 ] - [ 0.0002551200000000, -0.0002779800000000, 0.0001965100000000 ] - [ 0.0027248900000000, 0.0044229800000000, -0.0010459900000000 ] - [ -0.0076765100000000, 0.0008286500000000, 0.0015807100000000 ] - [ -0.0004068000000000, -0.0001263800000000, 0.0003882200000000 ] - [ 0.0249585600000000, 0.0042583200000000, 0.0256737700000000 ] - [ 0.0004264800000000, -0.0004665000000000, 0.0000959500000000 ] - [ -0.0004402500000000, -0.0001218700000000, 0.0006484300000000 ] - [ -0.0063138500000000, 0.0007784100000000, -0.0045913300000000 ] - [ 0.0004264800000000, 0.0004665000000000, -0.0000959500000000 ] - [ 0.0249585600000000, -0.0042583200000000, -0.0256737700000000 ] - [ -0.0008690000000000, 0.0013760300000000, -0.0010069300000000 ] - [ -0.0032093400000000, 0.0028940500000000, 0.0021237300000000 ] - [ -0.0032093400000000, -0.0028940500000000, -0.0021237300000000 ] - [ -0.0008690000000000, -0.0013760300000000, 0.0010069300000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1104299300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002961600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0029144400000000, 0.0004305900000000, 0.0037876700000000 ] - [ 0.0029144400000000, -0.0004305900000000, -0.0037876700000000 ] - [ 0.0002798700000000, -0.0002695000000000, -0.0001146800000000 ] - [ 0.0044969500000000, 0.0032552200000000, -0.0070144700000000 ] - [ 0.0044969500000000, -0.0032552200000000, 0.0070144700000000 ] - [ 0.0002798700000000, 0.0002695000000000, 0.0001146800000000 ] - [ -0.0023111700000000, 0.0000644900000000, 0.0019934500000000 ] - [ -0.0023111700000000, -0.0000644900000000, -0.0019934500000000 ] - [ -0.0012817200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000318800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0137119800000000, 0.0032508800000000, -0.0037170200000000 ] - [ -0.0008133300000000, -0.0002707900000000, 0.0004994900000000 ] - [ -0.0008133300000000, 0.0002707900000000, -0.0004994900000000 ] - [ -0.0137119800000000, -0.0032508800000000, 0.0037170200000000 ] - [ 0.0026581200000000, -0.0147521000000000, -0.0086186500000000 ] - [ 0.0017376700000000, -0.0010077900000000, 0.0006531700000000 ] - [ -0.0201900500000000, 0.0093720100000000, 0.0065400300000000 ] - [ -0.0000997400000000, 0.0002677100000000, -0.0003764900000000 ] - [ -0.0201900500000000, -0.0093720100000000, -0.0065400300000000 ] - [ -0.0000997400000000, -0.0002677100000000, 0.0003764900000000 ] - [ 0.0017376700000000, 0.0010077900000000, -0.0006531700000000 ] - [ 0.0026581200000000, 0.0147521000000000, 0.0086186500000000 ] - [ 0.0073926800000000, 0.0009267300000000, 0.0012510900000000 ] - [ 0.0001562300000000, 0.0000015800000000, 0.0000742700000000 ] - [ 0.0061586300000000, 0.0005071500000000, -0.0042985000000000 ] - [ 0.0002899900000000, -0.0003879300000000, 0.0009807900000000 ] - [ -0.0036998000000000, 0.0018830500000000, 0.0022488300000000 ] - [ -0.0027001400000000, 0.0009459000000000, 0.0017717500000000 ] - [ 0.0001290000000000, -0.0000965100000000, -0.0005776700000000 ] - [ 0.0039338200000000, 0.0008611800000000, 0.0037586900000000 ] - [ -0.0028582900000000, 0.0046839100000000, -0.0013678000000000 ] - [ -0.0004083800000000, -0.0000314300000000, -0.0001068900000000 ] - [ 0.0039338200000000, -0.0008611800000000, -0.0037586900000000 ] - [ 0.0001290000000000, 0.0000965100000000, 0.0005776700000000 ] - [ -0.0180159100000000, 0.0253320200000000, -0.0012847100000000 ] - [ -0.0001362600000000, -0.0000971200000000, 0.0000657300000000 ] - [ -0.0180159100000000, -0.0253320200000000, 0.0012847100000000 ] - [ -0.0001362600000000, 0.0000971200000000, -0.0000657300000000 ] - [ -0.0027001400000000, -0.0009459000000000, -0.0017717500000000 ] - [ -0.0036998000000000, -0.0018830500000000, -0.0022488300000000 ] - [ -0.0004083800000000, 0.0000314300000000, 0.0001068900000000 ] - [ -0.0028582900000000, -0.0046839100000000, 0.0013678000000000 ] - [ 0.0073926800000000, -0.0009267300000000, -0.0012510900000000 ] - [ 0.0001562300000000, -0.0000015800000000, -0.0000742700000000 ] - [ -0.0242242300000000, -0.0041268800000000, -0.0246499300000000 ] - [ -0.0002889700000000, 0.0002082000000000, -0.0004285800000000 ] - [ 0.0002899900000000, 0.0003879300000000, -0.0009807900000000 ] - [ 0.0061586300000000, -0.0005071500000000, 0.0042985000000000 ] - [ -0.0002889700000000, -0.0002082000000000, 0.0004285800000000 ] - [ -0.0242242300000000, 0.0041268800000000, 0.0246499300000000 ] - [ 0.0011357200000000, -0.0015167000000000, 0.0006677500000000 ] - [ 0.0034689100000000, -0.0030555100000000, -0.0024542900000000 ] - [ 0.0034689100000000, 0.0030555100000000, 0.0024542900000000 ] - [ 0.0011357200000000, 0.0015167000000000, -0.0006677500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0021397000000000, -0.1248766500000000, -0.0224558900000000 ] - [ -0.0000740200000000, -0.0002316000000000, 0.0003830400000000 ] - [ 0.0005061100000000, -0.0030115600000000, 0.0004204000000000 ] - [ -0.0003632900000000, -0.0030151400000000, 0.0004400500000000 ] - [ -0.0001142200000000, 0.0008791700000000, 0.0008375300000000 ] - [ 0.0003570300000000, 0.0138169600000000, -0.0088500500000000 ] - [ -0.0004058400000000, 0.0136173800000000, -0.0087929900000000 ] - [ 0.0001095100000000, 0.0007350600000000, 0.0008354900000000 ] - [ -0.0000058000000000, 0.0006871300000000, 0.0005415500000000 ] - [ -0.0001397500000000, 0.0006892500000000, 0.0005368800000000 ] - [ 0.0000925100000000, 0.0062243500000000, -0.0013782400000000 ] - [ 0.0000708400000000, 0.0000505500000000, 0.0003360600000000 ] - [ 0.0003653900000000, -0.0044079500000000, -0.0029249200000000 ] - [ -0.0001131900000000, -0.0002127800000000, 0.0008627200000000 ] - [ 0.0001104900000000, -0.0003557400000000, 0.0008584800000000 ] - [ -0.0003966700000000, -0.0045822700000000, -0.0029132000000000 ] - [ 0.0048180300000000, 0.0055232400000000, 0.0092981700000000 ] - [ 0.0024506800000000, -0.0000400000000000, -0.0006511000000000 ] - [ -0.0205009600000000, 0.0038959100000000, 0.0141961600000000 ] - [ -0.0002516500000000, 0.0000338100000000, 0.0005270000000000 ] - [ 0.0204327900000000, 0.0038650100000000, 0.0141896500000000 ] - [ 0.0002521900000000, 0.0000342200000000, 0.0005310200000000 ] - [ -0.0024449700000000, -0.0000340700000000, -0.0006502100000000 ] - [ -0.0047816700000000, 0.0056102100000000, 0.0092355900000000 ] - [ 0.0048750700000000, -0.0008884300000000, 0.0005978600000000 ] - [ -0.0001601500000000, 0.0000147500000000, -0.0005170000000000 ] - [ 0.0019663400000000, 0.0049267800000000, -0.0029011600000000 ] - [ 0.0000832100000000, 0.0003464800000000, -0.0003420600000000 ] - [ 0.0004278700000000, -0.0007046400000000, -0.0020036900000000 ] - [ -0.0015008300000000, 0.0004563400000000, 0.0034072800000000 ] - [ -0.0001253300000000, -0.0005067600000000, -0.0006185400000000 ] - [ -0.0010721600000000, -0.0065439900000000, -0.0036662700000000 ] - [ -0.0004096500000000, -0.0052925900000000, -0.0006900700000000 ] - [ -0.0003248100000000, -0.0005180600000000, -0.0000894400000000 ] - [ 0.0012008200000000, -0.0064100100000000, -0.0034227500000000 ] - [ 0.0002544800000000, -0.0003691900000000, -0.0003898700000000 ] - [ -0.0256880900000000, 0.0445202000000000, -0.0052050500000000 ] - [ 0.0002739400000000, 0.0000112400000000, -0.0006180800000000 ] - [ 0.0238300400000000, 0.0421974300000000, -0.0047710600000000 ] - [ -0.0001528000000000, 0.0001415700000000, -0.0003940600000000 ] - [ 0.0013664500000000, 0.0005744000000000, 0.0031719500000000 ] - [ -0.0005658100000000, -0.0005894400000000, -0.0022278300000000 ] - [ 0.0001906300000000, -0.0006560900000000, 0.0001374100000000 ] - [ 0.0002573000000000, -0.0054323500000000, -0.0004297400000000 ] - [ -0.0050092000000000, -0.0010329500000000, 0.0008276000000000 ] - [ 0.0000237100000000, -0.0001165400000000, -0.0002902300000000 ] - [ 0.0072020300000000, 0.0070668800000000, 0.0102791500000000 ] - [ -0.0004284700000000, 0.0004803600000000, -0.0002272800000000 ] - [ -0.0002174400000000, 0.0004824600000000, -0.0005720900000000 ] - [ -0.0020967600000000, 0.0050419000000000, -0.0031208400000000 ] - [ 0.0005558300000000, 0.0006120200000000, 0.0000017200000000 ] - [ -0.0071385300000000, 0.0074206400000000, 0.0106862900000000 ] - [ 0.0004407000000000, 0.0003272300000000, -0.0004157000000000 ] - [ 0.0006111900000000, -0.0005377500000000, -0.0008288900000000 ] - [ -0.0004696600000000, -0.0003846000000000, -0.0005880300000000 ] - [ -0.0003131500000000, 0.0004682100000000, -0.0001927400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0020228000000000, -0.0224743700000000, -0.0975855300000000 ] - [ -0.0000691200000000, 0.0003832600000000, 0.0039764500000000 ] - [ -0.0037244500000000, -0.0004288900000000, 0.0058039700000000 ] - [ 0.0038305100000000, -0.0004314800000000, 0.0057747700000000 ] - [ -0.0008629000000000, 0.0005705500000000, 0.0038124800000000 ] - [ 0.0029133900000000, -0.0036787000000000, -0.0023337500000000 ] - [ -0.0029241000000000, -0.0038272200000000, -0.0023907500000000 ] - [ 0.0008593500000000, 0.0004301000000000, 0.0038075600000000 ] - [ 0.0019222300000000, 0.0005357800000000, -0.0000828000000000 ] - [ -0.0020582000000000, 0.0005445700000000, -0.0000709800000000 ] - [ 0.0000674000000000, 0.0013768000000000, -0.0061921900000000 ] - [ 0.0000707500000000, -0.0003345400000000, 0.0037630500000000 ] - [ 0.0088277500000000, -0.0069598300000000, -0.0023714100000000 ] - [ -0.0008365200000000, -0.0000497900000000, 0.0038140800000000 ] - [ 0.0008361800000000, -0.0001804000000000, 0.0038054600000000 ] - [ -0.0088137100000000, -0.0070902300000000, -0.0023528400000000 ] - [ 0.0015809800000000, 0.0189446400000000, 0.0132133600000000 ] - [ -0.0016153500000000, -0.0011863300000000, 0.0060285400000000 ] - [ -0.0003785100000000, 0.0070810300000000, -0.0099935800000000 ] - [ 0.0000079300000000, -0.0003360100000000, 0.0049092900000000 ] - [ 0.0004324200000000, 0.0070737200000000, -0.0099098000000000 ] - [ -0.0000067900000000, -0.0003394000000000, 0.0049080100000000 ] - [ 0.0016464500000000, -0.0011866600000000, 0.0060421300000000 ] - [ -0.0014710300000000, 0.0188895800000000, 0.0131629500000000 ] - [ 0.0002964500000000, 0.0004480300000000, 0.0056635200000000 ] - [ -0.0008691200000000, -0.0002474200000000, -0.0032243500000000 ] - [ 0.0005306000000000, -0.0026498600000000, 0.0028235600000000 ] - [ -0.0005656100000000, 0.0007816800000000, -0.0027653100000000 ] - [ 0.0024508000000000, -0.0034952200000000, -0.0044748200000000 ] - [ -0.0001527000000000, 0.0020739100000000, -0.0031230900000000 ] - [ 0.0000333100000000, -0.0007082700000000, -0.0024516400000000 ] - [ 0.0008560300000000, 0.0001786100000000, 0.0035026800000000 ] - [ -0.0001763900000000, -0.0051724500000000, 0.0026349100000000 ] - [ 0.0006354400000000, 0.0008756700000000, -0.0033818400000000 ] - [ -0.0007286100000000, 0.0004114100000000, 0.0038337700000000 ] - [ 0.0001132100000000, -0.0004812000000000, -0.0021561400000000 ] - [ -0.0029315100000000, -0.0019460000000000, 0.0078305700000000 ] - [ 0.0009012500000000, 0.0003455700000000, -0.0033416100000000 ] - [ 0.0033359100000000, -0.0014330100000000, 0.0080812000000000 ] - [ -0.0006548200000000, 0.0004963100000000, -0.0030274500000000 ] - [ -0.0000978800000000, 0.0022417300000000, -0.0034404000000000 ] - [ -0.0026965700000000, -0.0033316000000000, -0.0047743200000000 ] - [ -0.0007893000000000, 0.0006505700000000, -0.0030975200000000 ] - [ 0.0000374300000000, -0.0053909000000000, 0.0029229300000000 ] - [ -0.0005490700000000, 0.0003054700000000, 0.0059635500000000 ] - [ 0.0006389300000000, -0.0003822500000000, -0.0029195700000000 ] - [ 0.0267949700000000, 0.0075054900000000, 0.0359568000000000 ] - [ -0.0000723700000000, -0.0007324900000000, -0.0034969800000000 ] - [ 0.0004378000000000, 0.0010140600000000, -0.0030782600000000 ] - [ -0.0006627200000000, -0.0024013100000000, 0.0024784700000000 ] - [ 0.0002026300000000, -0.0005065700000000, -0.0031857900000000 ] - [ -0.0249837800000000, 0.0071191800000000, 0.0346118500000000 ] - [ -0.0010830700000000, 0.0019811600000000, -0.0022616300000000 ] - [ 0.0035255100000000, -0.0035835700000000, -0.0049968700000000 ] - [ -0.0032881100000000, -0.0034179400000000, -0.0046743900000000 ] - [ 0.0012994900000000, 0.0021249800000000, -0.0019703300000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0026972600000000, 0.0047872000000000, 0.0015310900000000 ] - [ -0.0018265400000000, 0.0024527600000000, -0.0016372500000000 ] - [ 0.0202080400000000, 0.0203914100000000, -0.0003454000000000 ] - [ 0.0001702200000000, 0.0002511700000000, -0.0000026600000000 ] - [ 0.0055485000000000, -0.0146594800000000, -0.0188817700000000 ] - [ -0.0000271900000000, -0.0009225200000000, 0.0011750800000000 ] - [ 0.0039176400000000, -0.0093045200000000, 0.0070712000000000 ] - [ 0.0000328900000000, -0.0003381100000000, -0.0003416900000000 ] - [ 0.0201433000000000, 0.0205387000000000, 0.0004641600000000 ] - [ 0.0000227200000000, 0.0002520100000000, -0.0000146800000000 ] - [ -0.0026313500000000, 0.0048113300000000, -0.0015209700000000 ] - [ -0.0016785500000000, 0.0024397500000000, 0.0016222700000000 ] - [ 0.0038483700000000, -0.0092519200000000, -0.0070776800000000 ] - [ 0.0000338500000000, -0.0001895000000000, 0.0003328900000000 ] - [ 0.0055787100000000, -0.0148036300000000, 0.0189632500000000 ] - [ -0.0000512500000000, -0.0010896200000000, -0.0011999600000000 ] - [ -0.4248499800000000, -0.0000168300000000, -0.0075963000000000 ] - [ -0.0010373600000000, -0.0000002700000000, -0.0000089600000000 ] - [ 0.0161704000000000, -0.0012593000000000, -0.0000408300000000 ] - [ 0.0071412800000000, -0.0009284300000000, -0.0000096200000000 ] - [ -0.0003399600000000, 0.0000001900000000, -0.0000029200000000 ] - [ -0.0003398000000000, 0.0000011600000000, 0.0000035600000000 ] - [ -0.0080991400000000, -0.0012577900000000, -0.0000122200000000 ] - [ -0.0000677900000000, -0.0009259500000000, -0.0000026800000000 ] - [ -0.0022622300000000, -0.0003730000000000, 0.0026851200000000 ] - [ -0.0038631600000000, -0.0009414300000000, -0.0065356500000000 ] - [ -0.0101065900000000, 0.0000366900000000, -0.0013821000000000 ] - [ -0.0014746400000000, -0.0000908300000000, 0.0001693700000000 ] - [ 0.1523152200000000, 0.0108843800000000, -0.0831397200000000 ] - [ 0.0002389800000000, -0.0001960000000000, -0.0002417300000000 ] - [ -0.0063005800000000, 0.0009289600000000, -0.0007722400000000 ] - [ -0.0002810800000000, 0.0000779500000000, -0.0000505000000000 ] - [ 0.0352804900000000, -0.0122035700000000, 0.0037635100000000 ] - [ 0.0006129500000000, 0.0000272100000000, -0.0000929900000000 ] - [ -0.0099840400000000, 0.0001366000000000, 0.0016140400000000 ] - [ -0.0013486000000000, 0.0000628300000000, 0.0000734500000000 ] - [ -0.0021378100000000, -0.0004965900000000, -0.0028403800000000 ] - [ -0.0037257400000000, -0.0010743000000000, 0.0063512700000000 ] - [ 0.0011895900000000, 0.0003781900000000, 0.0005410400000000 ] - [ -0.0001028900000000, 0.0000252200000000, -0.0004930400000000 ] - [ 0.0028878800000000, -0.0029959400000000, -0.0002447100000000 ] - [ -0.0000995400000000, 0.0002156100000000, -0.0001279400000000 ] - [ 0.0078330100000000, 0.0024131000000000, 0.0008332600000000 ] - [ 0.0000742500000000, 0.0004274400000000, -0.0007630400000000 ] - [ 0.0010687800000000, 0.0002553700000000, -0.0003143400000000 ] - [ -0.0002503400000000, -0.0001009300000000, 0.0007260900000000 ] - [ 0.0351866900000000, -0.0113042100000000, -0.0032109800000000 ] - [ 0.0007464500000000, -0.0001125000000000, -0.0001222600000000 ] - [ -0.0064306300000000, 0.0010680800000000, 0.0005374800000000 ] - [ -0.0004114500000000, 0.0002333300000000, -0.0001642000000000 ] - [ 0.0079740800000000, 0.0025703500000000, -0.0006081800000000 ] - [ 0.0002111300000000, 0.0005764000000000, 0.0009739800000000 ] - [ 0.0030694800000000, -0.0031391800000000, 0.0000164500000000 ] - [ 0.0000446100000000, 0.0000830100000000, -0.0000903100000000 ] - [ 0.1604863000000000, 0.0117173100000000, 0.0899549200000000 ] - [ 0.0003897100000000, -0.0000673500000000, 0.0004863900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0085222900000000, 0.0091925600000000, 0.0131751900000000 ] - [ -0.0007339100000000, -0.0006538900000000, 0.0060444500000000 ] - [ -0.0064630200000000, -0.0141767200000000, -0.0099707700000000 ] - [ 0.0004400700000000, -0.0005326600000000, 0.0049132800000000 ] - [ -0.0093476200000000, 0.0087109100000000, 0.0132062300000000 ] - [ 0.0006497200000000, -0.0005788500000000, 0.0060284100000000 ] - [ 0.0142162000000000, -0.0065986300000000, -0.0099343500000000 ] - [ 0.0005276600000000, 0.0003122500000000, 0.0049104500000000 ] - [ 0.0064630200000000, 0.0141767200000000, -0.0099707700000000 ] - [ -0.0004400700000000, 0.0005326600000000, 0.0049132800000000 ] - [ -0.0085222900000000, -0.0091925600000000, 0.0131751900000000 ] - [ 0.0007339100000000, 0.0006538900000000, 0.0060444500000000 ] - [ -0.0142162000000000, 0.0065986300000000, -0.0099343500000000 ] - [ -0.0005276600000000, -0.0003122500000000, 0.0049104500000000 ] - [ 0.0093476200000000, -0.0087109100000000, 0.0132062300000000 ] - [ -0.0006497200000000, 0.0005788500000000, 0.0060284100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3950846300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0077478900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0175221300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0079186100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034665500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034179500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0176911200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0079218900000000 ] - [ 0.0064791100000000, -0.0008307700000000, -0.0010661600000000 ] - [ -0.0019973500000000, -0.0005298200000000, -0.0053352200000000 ] - [ 0.0049990100000000, 0.0011925000000000, 0.0120414600000000 ] - [ -0.0004710800000000, 0.0013923800000000, -0.0043317800000000 ] - [ -0.0898686000000000, -0.0027543300000000, 0.0941003000000000 ] - [ 0.0008900500000000, -0.0005814900000000, -0.0043480100000000 ] - [ 0.0009906200000000, -0.0037525700000000, -0.0010540400000000 ] - [ -0.0005362300000000, -0.0004396700000000, -0.0035286900000000 ] - [ 0.0022833400000000, -0.0857624500000000, 0.0923096200000000 ] - [ 0.0004406600000000, 0.0011481600000000, -0.0046784200000000 ] - [ -0.0049990100000000, -0.0011925000000000, 0.0120414600000000 ] - [ 0.0004710800000000, -0.0013923800000000, -0.0043317800000000 ] - [ -0.0064791100000000, 0.0008307700000000, -0.0010661600000000 ] - [ 0.0019973500000000, 0.0005298200000000, -0.0053352200000000 ] - [ -0.0035141700000000, -0.0008402500000000, -0.0007620100000000 ] - [ -0.0001530700000000, 0.0006847900000000, -0.0031823500000000 ] - [ -0.0014571800000000, 0.0051449800000000, 0.0117523200000000 ] - [ -0.0016449900000000, -0.0003292400000000, -0.0046522100000000 ] - [ -0.0009690800000000, -0.0068104900000000, -0.0007254200000000 ] - [ -0.0006738700000000, 0.0017097700000000, -0.0049998000000000 ] - [ 0.0035141700000000, 0.0008402500000000, -0.0007620100000000 ] - [ 0.0001530700000000, -0.0006847900000000, -0.0031823500000000 ] - [ -0.0022833400000000, 0.0857624500000000, 0.0923096200000000 ] - [ -0.0004406600000000, -0.0011481600000000, -0.0046784200000000 ] - [ -0.0009906200000000, 0.0037525700000000, -0.0010540400000000 ] - [ 0.0005362300000000, 0.0004396700000000, -0.0035286900000000 ] - [ 0.0009690800000000, 0.0068104900000000, -0.0007254200000000 ] - [ 0.0006738700000000, -0.0017097700000000, -0.0049998000000000 ] - [ 0.0014571800000000, -0.0051449800000000, 0.0117523200000000 ] - [ 0.0016449900000000, 0.0003292400000000, -0.0046522100000000 ] - [ 0.0898686000000000, 0.0027543300000000, 0.0941003000000000 ] - [ -0.0008900500000000, 0.0005814900000000, -0.0043480100000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0076125300000000, 0.0049738100000000, 0.0004197200000000 ] - [ -0.0003566500000000, -0.0000958400000000, -0.0007541500000000 ] - [ -0.0032652800000000, 0.0005384700000000, -0.0034059500000000 ] - [ -0.0009211400000000, 0.0003789400000000, 0.0011832300000000 ] - [ -0.0005890700000000, 0.0002305100000000, -0.0007643000000000 ] - [ -0.0053533200000000, -0.0045004100000000, 0.0053150400000000 ] - [ -0.0064881100000000, -0.0010648300000000, 0.0002950500000000 ] - [ -0.0004417700000000, -0.0001063500000000, -0.0005968500000000 ] - [ 0.0034904500000000, -0.0005001700000000, -0.0025728600000000 ] - [ 0.0024907600000000, 0.0014366900000000, 0.0000215600000000 ] - [ 0.0178993000000000, -0.0241528600000000, 0.0031483800000000 ] - [ 0.0003345800000000, 0.0002144400000000, -0.0007802500000000 ] - [ 0.0049750900000000, 0.0007152500000000, 0.0025433700000000 ] - [ 0.0004147200000000, -0.0001798900000000, -0.0009019700000000 ] - [ 0.0005473800000000, -0.0004110300000000, -0.0006220100000000 ] - [ 0.0073256300000000, 0.0041572600000000, 0.0073161400000000 ] - [ -0.0022063300000000, -0.0024963000000000, 0.0066413100000000 ] - [ -0.0038073200000000, -0.0005031900000000, -0.0018522700000000 ] - [ 0.1602857300000000, -0.0121470100000000, 0.0911117800000000 ] - [ 0.0003152200000000, -0.0000428000000000, -0.0010285100000000 ] - [ 0.0030010000000000, -0.0001007000000000, -0.0013158100000000 ] - [ -0.0000249800000000, 0.0000124600000000, -0.0015193600000000 ] - [ -0.0001791400000000, 0.0001559500000000, -0.0003023100000000 ] - [ 0.0011243400000000, 0.0009929600000000, -0.0036332200000000 ] - [ -0.2418413700000000, 0.0394866600000000, -0.1256918500000000 ] - [ -0.0001530900000000, 0.0001608700000000, 0.0004864800000000 ] - [ 0.0040892800000000, -0.0092643200000000, 0.0127439700000000 ] - [ -0.0003408500000000, -0.0000064300000000, 0.0004049200000000 ] - [ 0.0026971200000000, 0.0008456100000000, -0.0006811400000000 ] - [ 0.0016937400000000, -0.0000458300000000, -0.0009889600000000 ] - [ 0.0002698700000000, 0.0004080200000000, 0.0014639300000000 ] - [ -0.0004033800000000, 0.0032109000000000, -0.0029849600000000 ] - [ 0.0108391400000000, -0.0023804900000000, -0.0092335300000000 ] - [ 0.0005948500000000, -0.0003976600000000, 0.0008123200000000 ] - [ 0.0067285700000000, 0.0092838000000000, 0.0137293900000000 ] - [ -0.0002457100000000, 0.0000081800000000, 0.0004573400000000 ] - [ 0.0297270800000000, -0.0046791500000000, 0.0003046500000000 ] - [ 0.0000715200000000, -0.0001515100000000, 0.0004552300000000 ] - [ 0.0011278600000000, -0.0003145100000000, -0.0008695600000000 ] - [ 0.0005651800000000, 0.0000243600000000, 0.0009839100000000 ] - [ 0.0017010200000000, -0.0003915600000000, 0.0001044300000000 ] - [ 0.0016953800000000, -0.0002839800000000, 0.0015718500000000 ] - [ 0.0000776700000000, -0.0002457400000000, 0.0004961200000000 ] - [ 0.0052071800000000, -0.0039069600000000, 0.0037523800000000 ] - [ -0.0023757100000000, -0.0027963100000000, -0.0007562100000000 ] - [ -0.0005224800000000, -0.0000513500000000, 0.0009214500000000 ] - [ 0.0059286600000000, 0.0031665800000000, -0.0042847800000000 ] - [ 0.0007600100000000, 0.0004053600000000, 0.0007909100000000 ] - [ -0.0003527500000000, -0.0003997300000000, 0.0015323800000000 ] - [ -0.0004818300000000, -0.0023771100000000, -0.0018738100000000 ] - [ 0.0000295600000000, 0.0002455200000000, 0.0005437800000000 ] - [ 0.0044847900000000, 0.0039175100000000, 0.0017488000000000 ] - [ -0.0010356000000000, -0.0000550800000000, -0.0000695700000000 ] - [ -0.0010292800000000, -0.0002097600000000, 0.0006651800000000 ] - [ -0.0018024300000000, 0.0001108400000000, -0.0009573400000000 ] - [ 0.0013374500000000, -0.0008220800000000, 0.0064765500000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0074555600000000, -0.0049019100000000, -0.0004235100000000 ] - [ 0.0002092000000000, 0.0000942000000000, 0.0007504700000000 ] - [ 0.0034124200000000, -0.0005379100000000, 0.0034104400000000 ] - [ 0.0010793500000000, -0.0003702800000000, -0.0011901800000000 ] - [ 0.0005861800000000, -0.0000842600000000, 0.0007589300000000 ] - [ 0.0053629400000000, 0.0046039400000000, -0.0052586600000000 ] - [ 0.0064829700000000, 0.0009094900000000, -0.0002988600000000 ] - [ 0.0004399100000000, -0.0000396900000000, 0.0005937200000000 ] - [ -0.0036260900000000, 0.0005009100000000, 0.0025679100000000 ] - [ -0.0026386000000000, -0.0014280200000000, -0.0000330200000000 ] - [ -0.0181037800000000, 0.0253385900000000, -0.0031220500000000 ] - [ -0.0001898400000000, -0.0002129100000000, 0.0007783000000000 ] - [ -0.0049876800000000, -0.0005730300000000, -0.0025065700000000 ] - [ -0.0004148300000000, 0.0003221200000000, 0.0008958500000000 ] - [ -0.0005472300000000, 0.0002641400000000, 0.0006174800000000 ] - [ -0.0071688800000000, -0.0042147500000000, -0.0072805900000000 ] - [ 0.0021966700000000, 0.0024790700000000, -0.0066620300000000 ] - [ 0.0037839400000000, 0.0005030100000000, 0.0018473500000000 ] - [ -0.1525208700000000, 0.0113763400000000, -0.0846040700000000 ] - [ -0.0003136200000000, 0.0000447900000000, 0.0010256300000000 ] - [ -0.0029602100000000, 0.0000876000000000, 0.0013269500000000 ] - [ 0.0000256700000000, -0.0000125500000000, 0.0015127200000000 ] - [ 0.0001786700000000, -0.0001536900000000, 0.0002993200000000 ] - [ -0.0011262200000000, -0.0010094600000000, 0.0036396700000000 ] - [ 0.2337808600000000, -0.0397825500000000, 0.1185029800000000 ] - [ -0.0000145800000000, -0.0000335900000000, -0.0007392900000000 ] - [ -0.0042815900000000, 0.0090447800000000, -0.0124050200000000 ] - [ 0.0002079300000000, -0.0001649900000000, -0.0001469900000000 ] - [ -0.0028721600000000, -0.0009833200000000, 0.0009381500000000 ] - [ -0.0018580000000000, -0.0000947000000000, 0.0012253200000000 ] - [ -0.0001363400000000, -0.0005802200000000, -0.0017102400000000 ] - [ 0.0005035700000000, -0.0033634600000000, 0.0027269700000000 ] - [ -0.0110060900000000, 0.0025936900000000, 0.0090502200000000 ] - [ -0.0007277700000000, 0.0005626300000000, -0.0010549300000000 ] - [ -0.0065899600000000, -0.0090302400000000, -0.0133206500000000 ] - [ 0.0003765200000000, 0.0001616400000000, -0.0002055300000000 ] - [ -0.0289650400000000, 0.0044634500000000, -0.0005329400000000 ] - [ 0.0000935700000000, 0.0000219300000000, -0.0007044900000000 ] - [ -0.0009789300000000, 0.0004405800000000, 0.0011081400000000 ] - [ -0.0003966000000000, 0.0001073100000000, -0.0007265500000000 ] - [ -0.0018735400000000, 0.0005284800000000, -0.0003560500000000 ] - [ -0.0018706800000000, 0.0004265700000000, -0.0018278200000000 ] - [ -0.0002120200000000, 0.0000757600000000, -0.0002492900000000 ] - [ -0.0053681800000000, 0.0037903000000000, -0.0035480900000000 ] - [ 0.0021710300000000, 0.0026049300000000, 0.0010035600000000 ] - [ 0.0003510500000000, -0.0000772900000000, -0.0006661700000000 ] - [ -0.0058098600000000, -0.0033999900000000, 0.0041002000000000 ] - [ -0.0006216700000000, -0.0005722100000000, -0.0010354300000000 ] - [ 0.0002170700000000, 0.0005719300000000, -0.0017831500000000 ] - [ 0.0002747300000000, 0.0025782000000000, 0.0016244000000000 ] - [ 0.0001089200000000, -0.0000743100000000, -0.0002909600000000 ] - [ -0.0043488200000000, -0.0037752200000000, -0.0015075100000000 ] - [ 0.0012026700000000, -0.0000779900000000, -0.0001848200000000 ] - [ 0.0011987400000000, 0.0000808900000000, -0.0009166800000000 ] - [ 0.0019709900000000, 0.0000200500000000, 0.0012102900000000 ] - [ -0.0011414700000000, 0.0009512000000000, -0.0062228100000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009404600000000, -0.0009815200000000, 0.0003753800000000 ] - [ -0.0000108600000000, -0.0000532300000000, -0.0003115400000000 ] - [ 0.0030439700000000, -0.0004617900000000, 0.0035087000000000 ] - [ 0.0015114100000000, 0.0003912100000000, -0.0020496200000000 ] - [ -0.0002578100000000, 0.0003987100000000, -0.0007122800000000 ] - [ -0.0003303300000000, 0.0028676500000000, 0.0000878600000000 ] - [ -0.0011332300000000, -0.0039463400000000, 0.0007953600000000 ] - [ -0.0001902400000000, -0.0001375600000000, -0.0000348300000000 ] - [ 0.0018759500000000, -0.0006456300000000, -0.0034047500000000 ] - [ 0.0009438400000000, 0.0005158400000000, 0.0021612300000000 ] - [ -0.0258248300000000, 0.0445894800000000, 0.0017764900000000 ] - [ 0.0001006000000000, 0.0000737300000000, -0.0004188200000000 ] - [ -0.0020276600000000, -0.0061625900000000, 0.0005669900000000 ] - [ -0.0001485600000000, -0.0002957200000000, -0.0005003700000000 ] - [ -0.0004897200000000, 0.0002789200000000, -0.0001329600000000 ] - [ 0.0069900900000000, 0.0242257300000000, 0.0252096200000000 ] - [ -0.0004458600000000, 0.0078971000000000, -0.0008972700000000 ] - [ -0.0010110600000000, 0.0001408100000000, -0.0005970800000000 ] - [ -0.0118089400000000, 0.0353380000000000, -0.0028741100000000 ] - [ 0.0001328700000000, 0.0006753500000000, -0.0005144500000000 ] - [ -0.0030869100000000, -0.0100338100000000, 0.0050736700000000 ] - [ 0.0001533700000000, -0.0014102600000000, -0.0003945200000000 ] - [ 0.0000373300000000, -0.0003452400000000, -0.0006100300000000 ] - [ -0.0003230200000000, -0.0063563000000000, 0.0009199100000000 ] - [ 0.0412550900000000, -0.1327589500000000, -0.0304076000000000 ] - [ 0.0000134600000000, -0.0001175700000000, 0.0002181400000000 ] - [ -0.0118743900000000, 0.0066039400000000, -0.0169131200000000 ] - [ -0.0000566800000000, -0.0003793900000000, 0.0008259500000000 ] - [ -0.0009855500000000, -0.0030022200000000, 0.0004249000000000 ] - [ -0.0001043200000000, -0.0008882900000000, 0.0001325000000000 ] - [ 0.0002256500000000, 0.0006139100000000, 0.0011744900000000 ] - [ 0.0037470500000000, 0.0057954600000000, -0.0041741100000000 ] - [ -0.0069017700000000, -0.0002839900000000, 0.0061023800000000 ] - [ 0.0001354100000000, -0.0002305700000000, 0.0002905000000000 ] - [ 0.0119647700000000, 0.0042413600000000, 0.0138117300000000 ] - [ 0.0000612300000000, -0.0002127800000000, -0.0000737300000000 ] - [ -0.0045447600000000, -0.0066868400000000, -0.0006310400000000 ] - [ -0.0000025900000000, -0.0003056000000000, 0.0001660900000000 ] - [ 0.0004624500000000, 0.0031539000000000, -0.0009359000000000 ] - [ 0.0001255200000000, 0.0003189400000000, 0.0003761700000000 ] - [ -0.0004425600000000, 0.0021123500000000, 0.0003440300000000 ] - [ -0.0005408000000000, 0.0021095100000000, -0.0001225100000000 ] - [ -0.0000613300000000, -0.0001054000000000, 0.0003984200000000 ] - [ -0.0034517200000000, 0.0043444700000000, -0.0031733300000000 ] - [ 0.0026407300000000, 0.0126154500000000, 0.0003684800000000 ] - [ -0.0000808900000000, 0.0002804800000000, 0.0003258100000000 ] - [ 0.0036815200000000, -0.0005058400000000, -0.0035565200000000 ] - [ 0.0002262700000000, 0.0001460400000000, 0.0002119800000000 ] - [ 0.0001387000000000, 0.0007321600000000, -0.0012357200000000 ] - [ -0.0068230700000000, 0.0109524400000000, 0.0029879200000000 ] - [ 0.0000591400000000, 0.0002064700000000, 0.0005023300000000 ] - [ 0.0033982900000000, 0.0053528400000000, 0.0026967500000000 ] - [ -0.0000791600000000, 0.0012233900000000, 0.0001765100000000 ] - [ 0.0000653100000000, 0.0012390900000000, -0.0002797700000000 ] - [ 0.0000244000000000, -0.0017505000000000, 0.0006940400000000 ] - [ 0.0009647100000000, -0.0013768000000000, 0.0022516400000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008184600000000, 0.0009415900000000, -0.0003789900000000 ] - [ -0.0001366400000000, 0.0000501300000000, 0.0003148000000000 ] - [ -0.0028961900000000, 0.0004606400000000, -0.0034953600000000 ] - [ -0.0013723800000000, -0.0004019000000000, 0.0020588700000000 ] - [ 0.0002562100000000, -0.0002542700000000, 0.0007168500000000 ] - [ 0.0003389000000000, -0.0026977500000000, -0.0001170000000000 ] - [ 0.0011430900000000, 0.0038162500000000, -0.0007962300000000 ] - [ 0.0001900300000000, -0.0000071100000000, 0.0000388800000000 ] - [ -0.0020291600000000, 0.0006543000000000, 0.0034176100000000 ] - [ -0.0010867500000000, -0.0005124200000000, -0.0021571800000000 ] - [ 0.0239797300000000, -0.0421266400000000, -0.0015969800000000 ] - [ 0.0000487500000000, -0.0000752600000000, 0.0004238300000000 ] - [ 0.0020331000000000, 0.0063072700000000, -0.0006253600000000 ] - [ 0.0001529300000000, 0.0004376800000000, 0.0005031200000000 ] - [ 0.0004937600000000, -0.0004310000000000, 0.0001381100000000 ] - [ -0.0073605200000000, -0.0249519600000000, -0.0265590600000000 ] - [ 0.0004337500000000, -0.0079124600000000, 0.0009114700000000 ] - [ 0.0010054700000000, -0.0001410200000000, 0.0005986300000000 ] - [ 0.0107702700000000, -0.0351153900000000, 0.0021611000000000 ] - [ -0.0001342700000000, -0.0006792100000000, 0.0005158400000000 ] - [ 0.0030452700000000, 0.0100537500000000, -0.0050625000000000 ] - [ -0.0001509400000000, 0.0014110000000000, 0.0003994200000000 ] - [ -0.0000313900000000, 0.0003436100000000, 0.0006161100000000 ] - [ 0.0003165600000000, 0.0063677900000000, -0.0009161300000000 ] - [ -0.0380441400000000, 0.1307054900000000, 0.0318990500000000 ] - [ -0.0001938300000000, 0.0002430000000000, -0.0004700000000000 ] - [ 0.0118459400000000, -0.0067500600000000, 0.0173246300000000 ] - [ -0.0000705700000000, 0.0002122400000000, -0.0005856500000000 ] - [ 0.0008122000000000, 0.0028721500000000, -0.0001782900000000 ] - [ -0.0000831300000000, 0.0007679600000000, 0.0001384400000000 ] - [ -0.0001026000000000, -0.0007913800000000, -0.0014274900000000 ] - [ -0.0035556100000000, -0.0059703700000000, 0.0038828900000000 ] - [ 0.0067207700000000, 0.0004858200000000, -0.0063472000000000 ] - [ -0.0002723900000000, 0.0003800400000000, -0.0005225800000000 ] - [ -0.0117576600000000, -0.0040946000000000, -0.0134670900000000 ] - [ 0.0000719600000000, 0.0003724900000000, 0.0003116300000000 ] - [ 0.0046182000000000, 0.0066246300000000, 0.0003528400000000 ] - [ 0.0001936200000000, 0.0001665100000000, -0.0004187900000000 ] - [ -0.0002667700000000, -0.0030329300000000, 0.0012086100000000 ] - [ 0.0000681600000000, -0.0001858700000000, -0.0001189700000000 ] - [ 0.0002406600000000, -0.0019947500000000, -0.0006161500000000 ] - [ 0.0003587400000000, -0.0019922700000000, -0.0001437800000000 ] - [ -0.0000671800000000, -0.0000580500000000, -0.0001627800000000 ] - [ 0.0032874900000000, -0.0045154200000000, 0.0034400400000000 ] - [ -0.0027883800000000, -0.0126340600000000, -0.0001119300000000 ] - [ -0.0000815900000000, -0.0004061200000000, -0.0000860600000000 ] - [ -0.0036118600000000, 0.0003632300000000, 0.0033309900000000 ] - [ -0.0001027700000000, -0.0003016500000000, -0.0004548500000000 ] - [ -0.0002569800000000, -0.0005593900000000, 0.0009835800000000 ] - [ 0.0068003900000000, -0.0108539700000000, -0.0033127700000000 ] - [ 0.0000578900000000, -0.0000441800000000, -0.0002529000000000 ] - [ -0.0033396200000000, -0.0052001800000000, -0.0024571900000000 ] - [ 0.0002459200000000, -0.0013642300000000, -0.0004136500000000 ] - [ 0.0000828200000000, -0.0013698900000000, 0.0000472000000000 ] - [ 0.0001402500000000, 0.0018874900000000, -0.0004713300000000 ] - [ -0.0007779700000000, 0.0015006600000000, -0.0020103100000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0014805700000000, 0.0006953800000000, 0.0058157600000000 ] - [ -0.0003066700000000, -0.0004064000000000, -0.0030695000000000 ] - [ -0.0022177400000000, 0.0007046400000000, -0.0048399300000000 ] - [ 0.0009132000000000, 0.0003051300000000, -0.0021236300000000 ] - [ -0.0000268800000000, 0.0001203100000000, -0.0032376500000000 ] - [ 0.0005680400000000, -0.0011301200000000, 0.0027668700000000 ] - [ -0.0035554700000000, -0.0040018600000000, 0.0036799300000000 ] - [ -0.0005062800000000, 0.0003388100000000, -0.0023070000000000 ] - [ 0.0020077500000000, -0.0021229400000000, -0.0046222500000000 ] - [ 0.0015321000000000, 0.0032754100000000, -0.0032759100000000 ] - [ -0.0009530200000000, 0.0048216400000000, 0.0079094300000000 ] - [ 0.0003050600000000, 0.0005069900000000, -0.0031866100000000 ] - [ 0.0030140100000000, 0.0045238100000000, 0.0026618700000000 ] - [ 0.0004587000000000, -0.0007345300000000, -0.0029264300000000 ] - [ -0.0001121200000000, 0.0001927500000000, -0.0033428100000000 ] - [ 0.0101613500000000, 0.0241634900000000, 0.0344404700000000 ] - [ 0.0027904600000000, 0.0007127600000000, -0.0008726500000000 ] - [ -0.0064347500000000, -0.0008660200000000, -0.0051764400000000 ] - [ 0.0884481500000000, -0.0036634100000000, 0.0939086200000000 ] - [ 0.0003618800000000, -0.0000114700000000, -0.0045159600000000 ] - [ -0.0001231700000000, -0.0014955500000000, 0.0118983400000000 ] - [ -0.0000186300000000, 0.0000464500000000, -0.0044906600000000 ] - [ -0.0006054400000000, 0.0000582600000000, -0.0033504100000000 ] - [ 0.0004352100000000, -0.0006645900000000, -0.0009194100000000 ] - [ -0.1240252400000000, -0.0298126700000000, -0.1681182700000000 ] - [ 0.0004745800000000, 0.0004023100000000, 0.0026999500000000 ] - [ 0.0136692600000000, -0.0137522700000000, 0.0114855200000000 ] - [ -0.0002408700000000, -0.0004647700000000, 0.0026055000000000 ] - [ 0.0006719800000000, 0.0002372800000000, 0.0018485000000000 ] - [ 0.0009681900000000, -0.0000627600000000, 0.0005202400000000 ] - [ 0.0003887600000000, 0.0007822500000000, 0.0029278100000000 ] - [ -0.0033789600000000, -0.0043031300000000, -0.0013633300000000 ] - [ -0.0032066000000000, 0.0018905800000000, -0.0006010300000000 ] - [ 0.0010455700000000, -0.0015292300000000, 0.0030419900000000 ] - [ 0.0173028600000000, 0.0127964800000000, 0.0114749100000000 ] - [ -0.0006516700000000, 0.0004075200000000, 0.0026003600000000 ] - [ -0.0003458600000000, 0.0004517500000000, -0.0083124000000000 ] - [ -0.0004391000000000, -0.0003524400000000, 0.0024151800000000 ] - [ -0.0008594300000000, 0.0011320300000000, -0.0057891600000000 ] - [ 0.0009968100000000, -0.0001884400000000, 0.0027694800000000 ] - [ 0.0015595700000000, 0.0000762700000000, 0.0016267700000000 ] - [ 0.0000952800000000, 0.0005380900000000, 0.0016354500000000 ] - [ 0.0003219000000000, -0.0005488700000000, 0.0025002900000000 ] - [ 0.0025112300000000, -0.0017508600000000, 0.0002911100000000 ] - [ 0.0007492900000000, 0.0001683700000000, -0.0053532000000000 ] - [ -0.0009284300000000, 0.0001525800000000, 0.0026894000000000 ] - [ -0.0039863800000000, -0.0029976100000000, -0.0013850800000000 ] - [ 0.0013582500000000, 0.0014592500000000, 0.0029307100000000 ] - [ -0.0004641600000000, -0.0008013700000000, 0.0030304500000000 ] - [ -0.0062768700000000, 0.0092550400000000, -0.0005709300000000 ] - [ -0.0002164700000000, 0.0005013700000000, 0.0025040000000000 ] - [ 0.0033619300000000, 0.0037721700000000, 0.0002914100000000 ] - [ -0.0006634100000000, 0.0001104700000000, 0.0008993400000000 ] - [ 0.0000636900000000, -0.0003452300000000, 0.0009162300000000 ] - [ -0.0009622100000000, -0.0005271400000000, 0.0030205000000000 ] - [ 0.0064513400000000, -0.0020659500000000, 0.0139442700000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0013465200000000, -0.0007260400000000, -0.0058124400000000 ] - [ 0.0001576300000000, 0.0004050200000000, 0.0030679300000000 ] - [ 0.0023572300000000, -0.0007141100000000, 0.0048371000000000 ] - [ -0.0007630900000000, -0.0002998000000000, 0.0021124000000000 ] - [ 0.0000216200000000, 0.0000250400000000, 0.0032408100000000 ] - [ -0.0005571300000000, 0.0012843200000000, -0.0027979700000000 ] - [ 0.0035427500000000, 0.0038620900000000, -0.0036608200000000 ] - [ 0.0005052900000000, -0.0004815000000000, 0.0022996100000000 ] - [ -0.0021485700000000, 0.0021102100000000, 0.0046170600000000 ] - [ -0.0016882900000000, -0.0033042900000000, 0.0032845800000000 ] - [ 0.0012375500000000, -0.0051489500000000, -0.0079954800000000 ] - [ -0.0001569700000000, -0.0005106100000000, 0.0031882000000000 ] - [ -0.0030020800000000, -0.0043758200000000, -0.0026384600000000 ] - [ -0.0004552300000000, 0.0008843800000000, 0.0029201500000000 ] - [ 0.0001147700000000, -0.0003336300000000, 0.0033399000000000 ] - [ -0.0108219600000000, -0.0261647800000000, -0.0361154000000000 ] - [ -0.0027421900000000, -0.0007187500000000, 0.0009011900000000 ] - [ 0.0064543300000000, 0.0008752700000000, 0.0051714800000000 ] - [ -0.0845562800000000, 0.0033174700000000, -0.0925190300000000 ] - [ -0.0003671500000000, 0.0000144100000000, 0.0045188100000000 ] - [ 0.0001480600000000, 0.0014959000000000, -0.0119003600000000 ] - [ 0.0000212900000000, -0.0000471000000000, 0.0044857000000000 ] - [ 0.0006050200000000, -0.0000539600000000, 0.0033596100000000 ] - [ -0.0004347800000000, 0.0006497400000000, 0.0009049000000000 ] - [ 0.1201629500000000, 0.0325326900000000, 0.1682368500000000 ] - [ -0.0006829300000000, -0.0002645900000000, -0.0029762700000000 ] - [ -0.0136345100000000, 0.0133442900000000, -0.0110972600000000 ] - [ 0.0001070000000000, 0.0002639900000000, -0.0023324200000000 ] - [ -0.0008755900000000, -0.0003811400000000, -0.0015804500000000 ] - [ -0.0011829800000000, -0.0000634600000000, -0.0002311100000000 ] - [ -0.0002550300000000, -0.0009900800000000, -0.0032068200000000 ] - [ 0.0035439200000000, 0.0041313700000000, 0.0011061500000000 ] - [ 0.0030692900000000, -0.0016616400000000, 0.0002752100000000 ] - [ -0.0011925200000000, 0.0017254200000000, -0.0033152700000000 ] - [ -0.0169112400000000, -0.0124109500000000, -0.0110995300000000 ] - [ 0.0007904900000000, -0.0002096300000000, -0.0023269400000000 ] - [ 0.0004273700000000, -0.0005438600000000, 0.0080035800000000 ] - [ 0.0006541600000000, 0.0002124300000000, -0.0026941000000000 ] - [ 0.0010640400000000, -0.0009951600000000, 0.0060602800000000 ] - [ -0.0007790800000000, 0.0003280000000000, -0.0024828900000000 ] - [ -0.0017736300000000, 0.0000618900000000, -0.0019160100000000 ] - [ -0.0002951000000000, -0.0004087100000000, -0.0019092500000000 ] - [ -0.0004541800000000, 0.0003491000000000, -0.0022267900000000 ] - [ -0.0026631200000000, 0.0015543900000000, -0.0000150900000000 ] - [ -0.0009590800000000, -0.0003389500000000, 0.0056301800000000 ] - [ 0.0007277500000000, -0.0002895400000000, -0.0024163900000000 ] - [ 0.0041016700000000, 0.0027751300000000, 0.0010900900000000 ] - [ -0.0012318800000000, -0.0016539300000000, -0.0032069100000000 ] - [ 0.0003338500000000, 0.0010154600000000, -0.0033201600000000 ] - [ 0.0061589000000000, -0.0090961200000000, 0.0003086400000000 ] - [ 0.0003496000000000, -0.0003009000000000, -0.0022236300000000 ] - [ -0.0032374300000000, -0.0035878400000000, -0.0000233900000000 ] - [ 0.0008678800000000, -0.0002401000000000, -0.0011884200000000 ] - [ 0.0001170500000000, 0.0002091600000000, -0.0011723600000000 ] - [ 0.0011440000000000, 0.0006631900000000, -0.0027277300000000 ] - [ -0.0063099400000000, 0.0022256100000000, -0.0138312600000000 ]