# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f1f12d2d-bc63-461f-af0c-a811c465a2d9/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 Ba2Hf7O16 / R-3 (148) / materials id 756180](https://mdr.nims.go.jp/datasets/89e6dbb6-86cc-426f-b946-8e06ff19699d) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.198648333333336, 1.846740486666665, 8.957817613333324 ] # a - [ -3.198648336666663, 1.846740466666665, 8.957817613333324 ] # b - [ 0.000000003333337, -3.693480953333335, 8.957817613333324 ] # c points: - symbol: Ba # 1 coordinates: [ 0.333869660000000, 0.333869660000001, 0.333869660000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.666130340000000, 0.666130340000002, 0.666130340000000 ] mass: 137.327000 - symbol: Hf # 3 coordinates: [ 0.000000000000000, 0.999999990000001, 0.000000000000000 ] mass: 178.490000 - symbol: Hf # 4 coordinates: [ 0.886017020000000, 0.514814510000002, 0.249087020000000 ] mass: 178.490000 - symbol: Hf # 5 coordinates: [ 0.485185490000000, 0.750912980000001, 0.113982980000000 ] mass: 178.490000 - symbol: Hf # 6 coordinates: [ 0.750912980000000, 0.113982980000001, 0.485185490000000 ] mass: 178.490000 - symbol: Hf # 7 coordinates: [ 0.249087020000000, 0.886017020000001, 0.514814510000000 ] mass: 178.490000 - symbol: Hf # 8 coordinates: [ 0.514814510000000, 0.249087020000001, 0.886017020000000 ] mass: 178.490000 - symbol: Hf # 9 coordinates: [ 0.113982980000000, 0.485185490000001, 0.750912980000000 ] mass: 178.490000 - symbol: O # 10 coordinates: [ 0.233666980000000, 0.233666970000002, 0.233666980000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.959656330000000, 0.687667460000002, 0.216767490000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.851154260000000, 0.411250770000001, 0.149254720000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.588749230000000, 0.850745280000002, 0.148845740000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.312332550000000, 0.783232500000001, 0.040343670000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.783232510000000, 0.040343660000001, 0.312332550000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.850745280000000, 0.148845740000001, 0.588749230000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.432833060000000, 0.432833060000001, 0.432833060000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.567166940000000, 0.567166940000002, 0.567166940000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.149254720000000, 0.851154260000001, 0.411250770000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.216767490000000, 0.959656340000002, 0.687667450000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.687667450000000, 0.216767500000002, 0.959656330000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.411250770000000, 0.149254720000001, 0.851154260000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.148845740000000, 0.588749230000002, 0.850745280000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.040343670000000, 0.312332540000001, 0.783232510000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.766333020000000, 0.766333030000001, 0.766333020000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.156316026874992, 0.090249100527663, 0.037211444541713 ] # a* - [ -0.156316027439287, 0.090249100245515, 0.037211444541713 ] # b* - [ 0.000000000564295, -0.180498200773177, 0.037211444541713 ] # c*unit_cell: lattice: - [ 6.397296670000000, 0.000000020000000, 0.000000000000000 ] # a - [ -3.198648340000000, 5.540221420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.873452839999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333869660000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666130340000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.667202990000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.999463680000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000536320000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.332797010000000 ] mass: 137.327000 reduced_to: 2 - symbol: Hf # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 178.490000 reduced_to: 7 - symbol: Hf # 8 coordinates: [ 0.336044170000000, 0.300885830000000, 0.549972850000000 ] mass: 178.490000 reduced_to: 8 - symbol: Hf # 9 coordinates: [ 0.035158340000000, 0.336044170000000, 0.450027150000000 ] mass: 178.490000 reduced_to: 9 - symbol: Hf # 10 coordinates: [ 0.300885830000000, 0.964841660000000, 0.450027150000000 ] mass: 178.490000 reduced_to: 10 - symbol: Hf # 11 coordinates: [ 0.699114170000000, 0.035158340000000, 0.549972850000000 ] mass: 178.490000 reduced_to: 11 - symbol: Hf # 12 coordinates: [ 0.964841660000000, 0.663955830000000, 0.549972850000000 ] mass: 178.490000 reduced_to: 12 - symbol: Hf # 13 coordinates: [ 0.663955830000000, 0.699114170000000, 0.450027150000000 ] mass: 178.490000 reduced_to: 13 - symbol: Hf # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 178.490000 reduced_to: 7 - symbol: Hf # 15 coordinates: [ 0.002710840000000, 0.634219160000000, 0.883306180000000 ] mass: 178.490000 reduced_to: 8 - symbol: Hf # 16 coordinates: [ 0.701825010000000, 0.669377500000000, 0.783360490000000 ] mass: 178.490000 reduced_to: 9 - symbol: Hf # 17 coordinates: [ 0.967552500000000, 0.298174990000000, 0.783360490000000 ] mass: 178.490000 reduced_to: 10 - symbol: Hf # 18 coordinates: [ 0.365780840000000, 0.368491670000000, 0.883306180000000 ] mass: 178.490000 reduced_to: 11 - symbol: Hf # 19 coordinates: [ 0.631508330000000, 0.997289160000000, 0.883306180000000 ] mass: 178.490000 reduced_to: 12 - symbol: Hf # 20 coordinates: [ 0.330622500000000, 0.032447500000000, 0.783360490000000 ] mass: 178.490000 reduced_to: 13 - symbol: Hf # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 7 - symbol: Hf # 22 coordinates: [ 0.669377500000000, 0.967552500000000, 0.216639510000000 ] mass: 178.490000 reduced_to: 8 - symbol: Hf # 23 coordinates: [ 0.368491670000000, 0.002710840000000, 0.116693820000000 ] mass: 178.490000 reduced_to: 9 - symbol: Hf # 24 coordinates: [ 0.634219160000000, 0.631508330000000, 0.116693820000000 ] mass: 178.490000 reduced_to: 10 - symbol: Hf # 25 coordinates: [ 0.032447500000000, 0.701825010000000, 0.216639510000000 ] mass: 178.490000 reduced_to: 11 - symbol: Hf # 26 coordinates: [ 0.298174990000000, 0.330622500000000, 0.216639510000000 ] mass: 178.490000 reduced_to: 12 - symbol: Hf # 27 coordinates: [ 0.997289160000000, 0.365780840000000, 0.116693820000000 ] mass: 178.490000 reduced_to: 13 - symbol: O # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.567000310000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.338292570000000, 0.404596270000000, 0.621363760000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.380601010000000, 0.321298530000000, 0.470553250000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.059302480000000, 0.380601010000000, 0.529446750000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.933696310000000, 0.338292570000000, 0.378636240000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.404596270000000, 0.066303690000000, 0.378636240000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.321298530000000, 0.940697520000000, 0.529446750000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.432833060000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.567166940000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.678701470000000, 0.059302480000000, 0.470553250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.595403730000000, 0.933696310000000, 0.621363760000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.066303690000000, 0.661707430000000, 0.621363760000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.940697520000000, 0.619398990000000, 0.470553250000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.619398990000000, 0.678701470000000, 0.529446750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.661707430000000, 0.595403730000000, 0.378636240000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.432999690000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.900333640000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.004959240000000, 0.737929600000000, 0.954697090000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.047267680000000, 0.654631860000000, 0.803886580000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.725969150000000, 0.713934350000000, 0.862780090000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.600362970000000, 0.671625910000000, 0.711969570000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.071262930000000, 0.399637030000000, 0.711969570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 50 coordinates: [ 0.987965200000000, 0.274030850000000, 0.862780090000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.766166390000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.900500270000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 53 coordinates: [ 0.345368140000000, 0.392635820000000, 0.803886580000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 54 coordinates: [ 0.262070400000000, 0.267029640000000, 0.954697090000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 55 coordinates: [ 0.732970360000000, 0.995040760000000, 0.954697090000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 56 coordinates: [ 0.607364180000000, 0.952732320000000, 0.803886580000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 57 coordinates: [ 0.286065650000000, 0.012034800000000, 0.862780090000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 58 coordinates: [ 0.328374090000000, 0.928737070000000, 0.711969570000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.766333020000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 60 coordinates: [ 0.000000000000000, 0.000000000000000, 0.233666980000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 61 coordinates: [ 0.671625910000000, 0.071262930000000, 0.288030430000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.713934350000000, 0.987965200000000, 0.137219910000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 63 coordinates: [ 0.392635820000000, 0.047267680000000, 0.196113420000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 64 coordinates: [ 0.267029640000000, 0.004959240000000, 0.045302910000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 65 coordinates: [ 0.737929600000000, 0.732970360000000, 0.045302910000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 66 coordinates: [ 0.654631860000000, 0.607364180000000, 0.196113420000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 67 coordinates: [ 0.333333330000000, 0.666666670000000, 0.099499730000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 68 coordinates: [ 0.333333330000000, 0.666666670000000, 0.233833610000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 69 coordinates: [ 0.012034800000000, 0.725969150000000, 0.137219910000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 70 coordinates: [ 0.928737070000000, 0.600362970000000, 0.288030430000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 71 coordinates: [ 0.399637030000000, 0.328374090000000, 0.288030430000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 72 coordinates: [ 0.274030850000000, 0.286065650000000, 0.137219910000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 73 coordinates: [ 0.952732320000000, 0.345368140000000, 0.196113420000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.995040760000000, 0.262070400000000, 0.045302910000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 75 coordinates: [ 0.666666670000000, 0.333333330000000, 0.099666360000000 ] mass: 15.999400 reduced_to: 43supercell: lattice: - [ 6.397296670000000, 0.000000020000000, 0.000000000000000 ] # a - [ -3.198648340000000, 5.540221420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.873452839999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333869660000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666130340000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.667202990000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.999463680000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000536320000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.332797010000000 ] mass: 137.327000 reduced_to: 2 - symbol: Hf # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 178.490000 reduced_to: 7 - symbol: Hf # 8 coordinates: [ 0.336044170000000, 0.300885830000000, 0.549972850000000 ] mass: 178.490000 reduced_to: 8 - symbol: Hf # 9 coordinates: [ 0.035158340000000, 0.336044170000000, 0.450027150000000 ] mass: 178.490000 reduced_to: 9 - symbol: Hf # 10 coordinates: [ 0.300885830000000, 0.964841660000000, 0.450027150000000 ] mass: 178.490000 reduced_to: 10 - symbol: Hf # 11 coordinates: [ 0.699114170000000, 0.035158340000000, 0.549972850000000 ] mass: 178.490000 reduced_to: 11 - symbol: Hf # 12 coordinates: [ 0.964841660000000, 0.663955830000000, 0.549972850000000 ] mass: 178.490000 reduced_to: 12 - symbol: Hf # 13 coordinates: [ 0.663955830000000, 0.699114170000000, 0.450027150000000 ] mass: 178.490000 reduced_to: 13 - symbol: Hf # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 178.490000 reduced_to: 7 - symbol: Hf # 15 coordinates: [ 0.002710840000000, 0.634219160000000, 0.883306180000000 ] mass: 178.490000 reduced_to: 8 - symbol: Hf # 16 coordinates: [ 0.701825010000000, 0.669377500000000, 0.783360490000000 ] mass: 178.490000 reduced_to: 9 - symbol: Hf # 17 coordinates: [ 0.967552500000000, 0.298174990000000, 0.783360490000000 ] mass: 178.490000 reduced_to: 10 - symbol: Hf # 18 coordinates: [ 0.365780840000000, 0.368491670000000, 0.883306180000000 ] mass: 178.490000 reduced_to: 11 - symbol: Hf # 19 coordinates: [ 0.631508330000000, 0.997289160000000, 0.883306180000000 ] mass: 178.490000 reduced_to: 12 - symbol: Hf # 20 coordinates: [ 0.330622500000000, 0.032447500000000, 0.783360490000000 ] mass: 178.490000 reduced_to: 13 - symbol: Hf # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 7 - symbol: Hf # 22 coordinates: [ 0.669377500000000, 0.967552500000000, 0.216639510000000 ] mass: 178.490000 reduced_to: 8 - symbol: Hf # 23 coordinates: [ 0.368491670000000, 0.002710840000000, 0.116693820000000 ] mass: 178.490000 reduced_to: 9 - symbol: Hf # 24 coordinates: [ 0.634219160000000, 0.631508330000000, 0.116693820000000 ] mass: 178.490000 reduced_to: 10 - symbol: Hf # 25 coordinates: [ 0.032447500000000, 0.701825010000000, 0.216639510000000 ] mass: 178.490000 reduced_to: 11 - symbol: Hf # 26 coordinates: [ 0.298174990000000, 0.330622500000000, 0.216639510000000 ] mass: 178.490000 reduced_to: 12 - symbol: Hf # 27 coordinates: [ 0.997289160000000, 0.365780840000000, 0.116693820000000 ] mass: 178.490000 reduced_to: 13 - symbol: O # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.567000310000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.338292570000000, 0.404596270000000, 0.621363760000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.380601010000000, 0.321298530000000, 0.470553250000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.059302480000000, 0.380601010000000, 0.529446750000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.933696310000000, 0.338292570000000, 0.378636240000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.404596270000000, 0.066303690000000, 0.378636240000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.321298530000000, 0.940697520000000, 0.529446750000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.432833060000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.567166940000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.678701470000000, 0.059302480000000, 0.470553250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.595403730000000, 0.933696310000000, 0.621363760000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.066303690000000, 0.661707430000000, 0.621363760000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.940697520000000, 0.619398990000000, 0.470553250000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.619398990000000, 0.678701470000000, 0.529446750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.661707430000000, 0.595403730000000, 0.378636240000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.432999690000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.900333640000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.004959240000000, 0.737929600000000, 0.954697090000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.047267680000000, 0.654631860000000, 0.803886580000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.725969150000000, 0.713934350000000, 0.862780090000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.600362970000000, 0.671625910000000, 0.711969570000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.071262930000000, 0.399637030000000, 0.711969570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 50 coordinates: [ 0.987965200000000, 0.274030850000000, 0.862780090000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.766166390000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.900500270000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 53 coordinates: [ 0.345368140000000, 0.392635820000000, 0.803886580000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 54 coordinates: [ 0.262070400000000, 0.267029640000000, 0.954697090000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 55 coordinates: [ 0.732970360000000, 0.995040760000000, 0.954697090000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 56 coordinates: [ 0.607364180000000, 0.952732320000000, 0.803886580000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 57 coordinates: [ 0.286065650000000, 0.012034800000000, 0.862780090000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 58 coordinates: [ 0.328374090000000, 0.928737070000000, 0.711969570000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.766333020000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 60 coordinates: [ 0.000000000000000, 0.000000000000000, 0.233666980000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 61 coordinates: [ 0.671625910000000, 0.071262930000000, 0.288030430000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.713934350000000, 0.987965200000000, 0.137219910000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 63 coordinates: [ 0.392635820000000, 0.047267680000000, 0.196113420000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 64 coordinates: [ 0.267029640000000, 0.004959240000000, 0.045302910000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 65 coordinates: [ 0.737929600000000, 0.732970360000000, 0.045302910000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 66 coordinates: [ 0.654631860000000, 0.607364180000000, 0.196113420000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 67 coordinates: [ 0.333333330000000, 0.666666670000000, 0.099499730000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 68 coordinates: [ 0.333333330000000, 0.666666670000000, 0.233833610000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 69 coordinates: [ 0.012034800000000, 0.725969150000000, 0.137219910000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 70 coordinates: [ 0.928737070000000, 0.600362970000000, 0.288030430000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 71 coordinates: [ 0.399637030000000, 0.328374090000000, 0.288030430000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 72 coordinates: [ 0.274030850000000, 0.286065650000000, 0.137219910000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 73 coordinates: [ 0.952732320000000, 0.345368140000000, 0.196113420000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.995040760000000, 0.262070400000000, 0.045302910000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 75 coordinates: [ 0.666666670000000, 0.333333330000000, 0.099666360000000 ] mass: 15.999400 reduced_to: 43displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000312632, 0.0000000000000000 ] forces: - [ -0.0892928000000000, -0.0004001300000000, 0.0002290300000000 ] - [ -0.0000097500000000, -0.0000000100000000, -0.0001931700000000 ] - [ 0.0000056300000000, 0.0000019800000000, 0.0001929500000000 ] - [ 0.0000126800000000, 0.0000003100000000, -0.0001876100000000 ] - [ 0.0000063600000000, -0.0000019700000000, 0.0001866200000000 ] - [ 0.0204905200000000, -0.0001474900000000, -0.0001937500000000 ] - [ 0.0322624700000000, 0.0002139300000000, -0.0000031600000000 ] - [ -0.0003469300000000, 0.0003763600000000, 0.0004138500000000 ] - [ -0.0029756500000000, -0.0012556500000000, -0.0075153800000000 ] - [ 0.0019926200000000, -0.0020431700000000, 0.0144039600000000 ] - [ 0.0003353800000000, 0.0000169800000000, -0.0002012000000000 ] - [ -0.0001085200000000, -0.0003423900000000, 0.0000255900000000 ] - [ 0.0003856700000000, 0.0025512700000000, -0.0070795300000000 ] - [ 0.0000070800000000, 0.0000056000000000, 0.0000006400000000 ] - [ -0.0000486800000000, 0.0000528600000000, 0.0000756300000000 ] - [ -0.0000696600000000, -0.0000120800000000, -0.0001027400000000 ] - [ 0.0000226600000000, 0.0000681800000000, -0.0001022800000000 ] - [ -0.0000226000000000, -0.0000678400000000, 0.0000751700000000 ] - [ 0.0000695700000000, 0.0000126400000000, 0.0000759800000000 ] - [ 0.0000474400000000, -0.0000529100000000, -0.0001029600000000 ] - [ -0.0000510600000000, 0.0000099700000000, -0.0000003800000000 ] - [ 0.0012620400000000, 0.0019450900000000, 0.0143945200000000 ] - [ 0.0003050900000000, -0.0000784600000000, -0.0002094300000000 ] - [ -0.0001109900000000, 0.0005018200000000, -0.0001334600000000 ] - [ 0.0000688200000000, -0.0024193000000000, -0.0066791200000000 ] - [ -0.0029310600000000, 0.0007689600000000, -0.0074517700000000 ] - [ -0.0002637200000000, -0.0003104500000000, 0.0001170000000000 ] - [ -0.0000869100000000, -0.0000424800000000, 0.0001081300000000 ] - [ 0.0000324900000000, 0.0000584600000000, -0.0001519800000000 ] - [ 0.0008045100000000, -0.0006812300000000, -0.0006532200000000 ] - [ 0.0000596600000000, 0.0002665900000000, 0.0007400200000000 ] - [ 0.0047791200000000, -0.0034850800000000, -0.0013823500000000 ] - [ 0.0072705900000000, 0.0023323400000000, 0.0041782800000000 ] - [ -0.0002264400000000, 0.0000016800000000, -0.0012893200000000 ] - [ 0.0058320100000000, -0.0013009800000000, 0.0000431800000000 ] - [ 0.0001149100000000, -0.0000083000000000, -0.0000600300000000 ] - [ -0.0006137700000000, -0.0000675500000000, 0.0004296900000000 ] - [ -0.0001546700000000, -0.0000668500000000, -0.0000594000000000 ] - [ 0.0001006700000000, -0.0000164500000000, -0.0001022700000000 ] - [ 0.0005777000000000, 0.0004960800000000, 0.0003983900000000 ] - [ -0.0001833700000000, -0.0002438800000000, 0.0003685500000000 ] - [ 0.0007556100000000, 0.0006833900000000, -0.0022333200000000 ] - [ -0.0011189500000000, 0.0021878400000000, -0.0001211900000000 ] - [ 0.0000011400000000, 0.0000005700000000, 0.0000882600000000 ] - [ 0.0000074800000000, 0.0001095800000000, -0.0000993700000000 ] - [ 0.0001143300000000, 0.0000361900000000, 0.0000534700000000 ] - [ 0.0000195600000000, 0.0001179600000000, -0.0000695500000000 ] - [ -0.0000948800000000, 0.0000588600000000, 0.0001198300000000 ] - [ 0.0000975800000000, 0.0000512800000000, 0.0001205900000000 ] - [ 0.0000937000000000, -0.0000761200000000, -0.0000700400000000 ] - [ -0.0000007100000000, -0.0000004300000000, 0.0000710100000000 ] - [ -0.0000000300000000, 0.0000010400000000, -0.0000792000000000 ] - [ -0.0000896500000000, 0.0000804800000000, 0.0000531600000000 ] - [ -0.0000930900000000, -0.0000538700000000, -0.0000980700000000 ] - [ 0.0001002600000000, -0.0000595600000000, -0.0000983300000000 ] - [ -0.0000250300000000, -0.0001172900000000, 0.0000532400000000 ] - [ -0.0001123700000000, -0.0000415400000000, -0.0000704900000000 ] - [ -0.0000045600000000, -0.0001119900000000, 0.0001194600000000 ] - [ -0.0000003500000000, -0.0000012700000000, -0.0000856700000000 ] - [ 0.0061427000000000, 0.0012763000000000, 0.0001056500000000 ] - [ 0.0086219300000000, -0.0024170000000000, 0.0046574500000000 ] - [ 0.0002243000000000, 0.0001749200000000, -0.0012235900000000 ] - [ -0.0008815300000000, 0.0001795200000000, 0.0001478200000000 ] - [ -0.0000799000000000, 0.0000628600000000, 0.0001823200000000 ] - [ 0.0001255000000000, 0.0000166600000000, 0.0000917800000000 ] - [ 0.0004657800000000, -0.0009141300000000, 0.0003393200000000 ] - [ -0.0000300900000000, -0.0000603600000000, 0.0000794700000000 ] - [ -0.0010451300000000, -0.0019444200000000, -0.0000573100000000 ] - [ -0.0000358600000000, 0.0001549000000000, 0.0005001800000000 ] - [ 0.0009384100000000, -0.0016366100000000, -0.0027926400000000 ] - [ 0.0061549400000000, 0.0049409700000000, -0.0025102100000000 ] - [ 0.0000187700000000, 0.0000389100000000, 0.0009378800000000 ] - [ 0.0003950800000000, 0.0006920000000000, -0.0006484600000000 ] - [ 0.0000538300000000, -0.0001160300000000, 0.0000223600000000 ] - [ -0.0000679000000000, 0.0000500000000000, -0.0000884800000000 ]- atom: 1 displacement: [ -0.0100000000000000, -0.0000000000312632, 0.0000000000000000 ] forces: - [ 0.0893236700000000, -0.0004007000000000, 0.0002356900000000 ] - [ 0.0000094400000000, 0.0000000700000000, -0.0001894600000000 ] - [ -0.0000063400000000, -0.0000015300000000, 0.0001885900000000 ] - [ -0.0000134200000000, 0.0000002300000000, -0.0001832300000000 ] - [ -0.0000056300000000, 0.0000016800000000, 0.0001825700000000 ] - [ -0.0204889100000000, -0.0001474600000000, -0.0001888600000000 ] - [ -0.0322622500000000, 0.0003776400000000, -0.0000021300000000 ] - [ 0.0002492400000000, -0.0002683800000000, -0.0002592400000000 ] - [ 0.0028812600000000, 0.0011882600000000, 0.0073568700000000 ] - [ -0.0019901500000000, 0.0021686400000000, -0.0144070100000000 ] - [ -0.0003747400000000, -0.0001561600000000, 0.0003565600000000 ] - [ 0.0002426400000000, 0.0003669300000000, 0.0001243800000000 ] - [ -0.0002213200000000, -0.0026482200000000, 0.0068734200000000 ] - [ -0.0000064900000000, -0.0000065900000000, 0.0000002800000000 ] - [ -0.0000445500000000, 0.0000552600000000, 0.0000700800000000 ] - [ -0.0000697000000000, -0.0000075800000000, -0.0000977400000000 ] - [ 0.0000267100000000, 0.0000656400000000, -0.0000967700000000 ] - [ -0.0000270600000000, -0.0000654100000000, 0.0000701100000000 ] - [ 0.0000688100000000, 0.0000080500000000, 0.0000701600000000 ] - [ 0.0000432500000000, -0.0000546100000000, -0.0000965800000000 ] - [ 0.0000509200000000, -0.0000102800000000, -0.0000004500000000 ] - [ -0.0013027400000000, -0.0018467900000000, -0.0143368800000000 ] - [ -0.0004484100000000, 0.0000559200000000, 0.0000605700000000 ] - [ 0.0001648300000000, -0.0003709700000000, -0.0000090500000000 ] - [ -0.0001811100000000, 0.0022919400000000, 0.0069302800000000 ] - [ 0.0030243500000000, -0.0007904700000000, 0.0076536300000000 ] - [ 0.0003564900000000, 0.0002050800000000, -0.0002622300000000 ] - [ 0.0000864300000000, 0.0000446300000000, 0.0001091800000000 ] - [ -0.0000233400000000, 0.0001574500000000, -0.0000452600000000 ] - [ -0.0005742400000000, 0.0007668100000000, 0.0007661100000000 ] - [ -0.0000256200000000, -0.0000297900000000, -0.0008578400000000 ] - [ -0.0050954900000000, 0.0038471300000000, 0.0016588600000000 ] - [ -0.0063111900000000, -0.0020827000000000, -0.0036237100000000 ] - [ 0.0004160500000000, -0.0001488100000000, 0.0011589600000000 ] - [ -0.0058165200000000, 0.0013234600000000, 0.0000411200000000 ] - [ -0.0001136300000000, 0.0000102500000000, -0.0000571900000000 ] - [ 0.0004143200000000, 0.0002179500000000, -0.0003209200000000 ] - [ -0.0000366200000000, -0.0000327500000000, -0.0001388700000000 ] - [ 0.0000827700000000, -0.0000995800000000, -0.0000940700000000 ] - [ -0.0006015500000000, -0.0007346300000000, -0.0002750000000000 ] - [ -0.0000411000000000, 0.0001536200000000, -0.0004765200000000 ] - [ -0.0007934700000000, -0.0010678200000000, 0.0024865400000000 ] - [ 0.0011013100000000, -0.0021689700000000, -0.0001221600000000 ] - [ 0.0000015000000000, 0.0000008100000000, 0.0000896100000000 ] - [ -0.0000034400000000, 0.0001151900000000, -0.0000857700000000 ] - [ 0.0001173900000000, 0.0000391400000000, 0.0000518500000000 ] - [ 0.0000187600000000, 0.0001223700000000, -0.0000679700000000 ] - [ -0.0000956100000000, 0.0000592000000000, 0.0001088900000000 ] - [ 0.0001002400000000, 0.0000546600000000, 0.0001077600000000 ] - [ 0.0000977300000000, -0.0000773700000000, -0.0000686000000000 ] - [ -0.0000007400000000, -0.0000005500000000, 0.0000681400000000 ] - [ 0.0000002900000000, 0.0000007200000000, -0.0000760200000000 ] - [ -0.0000936000000000, 0.0000817400000000, 0.0000519700000000 ] - [ -0.0001030900000000, -0.0000542000000000, -0.0000876200000000 ] - [ 0.0000923800000000, -0.0000568700000000, -0.0000866200000000 ] - [ -0.0000240800000000, -0.0001216200000000, 0.0000512300000000 ] - [ -0.0001155500000000, -0.0000444500000000, -0.0000679100000000 ] - [ -0.0000017500000000, -0.0001127800000000, 0.0001085200000000 ] - [ -0.0000001400000000, -0.0000014900000000, -0.0000867300000000 ] - [ -0.0061616600000000, -0.0012499900000000, 0.0001070400000000 ] - [ -0.0094290300000000, 0.0028169800000000, -0.0052968800000000 ] - [ -0.0000007200000000, -0.0000912300000000, 0.0013759600000000 ] - [ 0.0009366300000000, 0.0000625700000000, -0.0002472600000000 ] - [ -0.0001119800000000, 0.0000538600000000, 0.0000039200000000 ] - [ 0.0000704900000000, 0.0000918100000000, 0.0000938200000000 ] - [ -0.0002913900000000, 0.0007527200000000, -0.0004525500000000 ] - [ 0.0000303600000000, 0.0000593000000000, 0.0000764700000000 ] - [ 0.0010631500000000, 0.0019656500000000, -0.0000545600000000 ] - [ -0.0001549400000000, -0.0000022300000000, -0.0003699600000000 ] - [ -0.0011152700000000, 0.0013680200000000, 0.0025049300000000 ] - [ -0.0058153500000000, -0.0047883900000000, 0.0021747900000000 ] - [ -0.0000564600000000, -0.0002769100000000, -0.0007968500000000 ] - [ -0.0006283900000000, -0.0007718500000000, 0.0005432300000000 ] - [ -0.0000579600000000, -0.0001086900000000, 0.0001638500000000 ] - [ 0.0000653400000000, -0.0000525200000000, -0.0000895100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1128711200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035364400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038932300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035318200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038871300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0237476800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0509487600000000 ] - [ -0.0002282700000000, 0.0006459800000000, 0.0068267800000000 ] - [ -0.0069378000000000, 0.0124544500000000, 0.0082284100000000 ] - [ 0.0142547700000000, -0.0002189100000000, 0.0082284100000000 ] - [ -0.0004453000000000, -0.0005206800000000, 0.0068267800000000 ] - [ 0.0006735700000000, -0.0001253000000000, 0.0068267800000000 ] - [ -0.0073169700000000, -0.0122355400000000, 0.0082284100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0075265000000000 ] - [ -0.0002627900000000, 0.0003775800000000, 0.0063858600000000 ] - [ 0.0003167500000000, 0.0000071500000000, 0.0062081200000000 ] - [ -0.0001521800000000, -0.0002778800000000, 0.0062081200000000 ] - [ -0.0001956000000000, -0.0004163700000000, 0.0063858600000000 ] - [ 0.0004583900000000, 0.0000387900000000, 0.0063858600000000 ] - [ -0.0001645600000000, 0.0002707400000000, 0.0062081200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0075493100000000 ] - [ 0.0142282800000000, 0.0001589100000000, 0.0086385500000000 ] - [ 0.0002121500000000, 0.0001784400000000, 0.0064877200000000 ] - [ 0.0000484600000000, -0.0002729500000000, 0.0064877200000000 ] - [ -0.0072517700000000, 0.0122426000000000, 0.0086385500000000 ] - [ -0.0069765200000000, -0.0124015100000000, 0.0086385500000000 ] - [ -0.0002606100000000, 0.0000945100000000, 0.0064877200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020787900000000 ] - [ 0.0006402400000000, -0.0010895100000000, -0.0045701600000000 ] - [ -0.0009950500000000, -0.0009800000000000, -0.0030503100000000 ] - [ -0.0001922200000000, 0.0000705000000000, -0.0022607800000000 ] - [ 0.0036822000000000, 0.0017014400000000, 0.0198756200000000 ] - [ -0.0003676100000000, -0.0040396000000000, 0.0198756200000000 ] - [ 0.0001571600000000, 0.0001312200000000, -0.0022607800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0151629000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024720700000000 ] - [ 0.0013462300000000, -0.0003717400000000, -0.0030503100000000 ] - [ 0.0006234200000000, 0.0010992200000000, -0.0045701600000000 ] - [ -0.0012636700000000, -0.0000097100000000, -0.0045701600000000 ] - [ -0.0003511800000000, 0.0013517400000000, -0.0030503100000000 ] - [ 0.0000350600000000, -0.0002017200000000, -0.0022607800000000 ] - [ -0.0033145900000000, 0.0023381600000000, 0.0198756200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027598100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020315400000000 ] - [ 0.0006459500000000, -0.0010529200000000, -0.0045745900000000 ] - [ 0.0000770700000000, 0.0000454500000000, -0.0028530000000000 ] - [ 0.0000452700000000, 0.0001475700000000, -0.0029762400000000 ] - [ -0.0014195100000000, 0.0000892800000000, -0.0043559300000000 ] - [ 0.0007870700000000, 0.0011846900000000, -0.0043559300000000 ] - [ 0.0001051700000000, -0.0001129900000000, -0.0029762400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020726700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022243000000000 ] - [ -0.0000779000000000, 0.0000440200000000, -0.0028530000000000 ] - [ 0.0005888800000000, 0.0010858700000000, -0.0045745900000000 ] - [ -0.0012348300000000, -0.0000329500000000, -0.0045745900000000 ] - [ 0.0000008300000000, -0.0000894700000000, -0.0028530000000000 ] - [ -0.0001504400000000, -0.0000345800000000, -0.0029762400000000 ] - [ 0.0006324400000000, -0.0012739700000000, -0.0043559300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022158600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0106992800000000 ] - [ 0.0006383700000000, 0.0036844800000000, 0.0197255200000000 ] - [ -0.0002835300000000, -0.0002131400000000, -0.0023807100000000 ] - [ 0.0011787200000000, 0.0002830000000000, -0.0031073600000000 ] - [ -0.0014271800000000, 0.0000840600000000, -0.0043973500000000 ] - [ 0.0007863900000000, 0.0011939500000000, -0.0043973500000000 ] - [ -0.0003442700000000, -0.0011623000000000, -0.0031073600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019953900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028438800000000 ] - [ 0.0003263500000000, -0.0001389700000000, -0.0023807100000000 ] - [ -0.0035100400000000, -0.0012894000000000, 0.0197255200000000 ] - [ 0.0028716700000000, -0.0023950900000000, 0.0197255200000000 ] - [ -0.0000428200000000, 0.0003521100000000, -0.0023807100000000 ] - [ -0.0008344500000000, 0.0008793000000000, -0.0031073600000000 ] - [ 0.0006408000000000, -0.0012780100000000, -0.0043973500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022825700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1131215800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039227300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035071600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039057900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035127700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0233638700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0509486800000000 ] - [ 0.0001245700000000, -0.0005425900000000, -0.0066627100000000 ] - [ 0.0067116500000000, -0.0123151800000000, -0.0082859300000000 ] - [ -0.0140210800000000, 0.0003451300000000, -0.0082859300000000 ] - [ 0.0004076100000000, 0.0003791800000000, -0.0066627100000000 ] - [ -0.0005321900000000, 0.0001634100000000, -0.0066627100000000 ] - [ 0.0073094400000000, 0.0119700500000000, -0.0082859300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0075236800000000 ] - [ 0.0001681200000000, -0.0002698900000000, -0.0062353500000000 ] - [ -0.0004569300000000, -0.0000339600000000, -0.0064080600000000 ] - [ 0.0001990500000000, 0.0004126900000000, -0.0064080600000000 ] - [ 0.0001496700000000, 0.0002805400000000, -0.0062353500000000 ] - [ -0.0003177900000000, -0.0000106500000000, -0.0062353500000000 ] - [ 0.0002578800000000, -0.0003787300000000, -0.0064080600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0075472400000000 ] - [ -0.0145096100000000, -0.0000580500000000, -0.0085360000000000 ] - [ -0.0003536500000000, -0.0002081900000000, -0.0066400200000000 ] - [ -0.0000034700000000, 0.0004103700000000, -0.0066400200000000 ] - [ 0.0073050800000000, -0.0125366700000000, -0.0085360000000000 ] - [ 0.0072045300000000, 0.0125947200000000, -0.0085360000000000 ] - [ 0.0003571200000000, -0.0002021800000000, -0.0066400200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022924800000000 ] - [ -0.0006297500000000, 0.0013035200000000, 0.0043645100000000 ] - [ 0.0012066200000000, 0.0010668300000000, 0.0031508400000000 ] - [ 0.0002212600000000, 0.0001648700000000, 0.0021487200000000 ] - [ -0.0039258200000000, -0.0014781100000000, -0.0195133300000000 ] - [ 0.0006828300000000, 0.0041389200000000, -0.0195133300000000 ] - [ 0.0000321600000000, -0.0002740500000000, 0.0021487200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0137994900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023544300000000 ] - [ -0.0015272200000000, 0.0005115500000000, 0.0031508400000000 ] - [ -0.0008140100000000, -0.0011971400000000, 0.0043645100000000 ] - [ 0.0014437600000000, -0.0001063800000000, 0.0043645100000000 ] - [ 0.0003205900000000, -0.0015783800000000, 0.0031508400000000 ] - [ -0.0002534200000000, 0.0001091800000000, 0.0021487200000000 ] - [ 0.0032429900000000, -0.0026608000000000, -0.0195133300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029397600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022065100000000 ] - [ -0.0006403900000000, 0.0012757700000000, 0.0043819400000000 ] - [ 0.0001524800000000, 0.0000291400000000, 0.0029595900000000 ] - [ -0.0000061400000000, 0.0000907400000000, 0.0028357100000000 ] - [ 0.0012298600000000, 0.0000289600000000, 0.0045898300000000 ] - [ -0.0005898600000000, -0.0010795700000000, 0.0045898300000000 ] - [ 0.0000816500000000, -0.0000400600000000, 0.0028357100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022137600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020659300000000 ] - [ -0.0001014700000000, 0.0001174800000000, 0.0029595900000000 ] - [ -0.0007846600000000, -0.0011924800000000, 0.0043819400000000 ] - [ 0.0014250500000000, -0.0000832900000000, 0.0043819400000000 ] - [ -0.0000510100000000, -0.0001466200000000, 0.0029595900000000 ] - [ -0.0000755200000000, -0.0000506900000000, 0.0028357100000000 ] - [ -0.0006400100000000, 0.0010506200000000, 0.0045898300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020454700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0116097700000000 ] - [ -0.0007856400000000, -0.0034548100000000, -0.0201267400000000 ] - [ 0.0005092400000000, 0.0003019900000000, 0.0025150900000000 ] - [ -0.0011385000000000, -0.0000493500000000, 0.0030114200000000 ] - [ 0.0012370600000000, 0.0000321800000000, 0.0045889700000000 ] - [ -0.0005906600000000, -0.0010874200000000, 0.0045889700000000 ] - [ 0.0005265100000000, 0.0010106400000000, 0.0030114200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021527300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030201700000000 ] - [ -0.0005161500000000, 0.0002900200000000, 0.0025150900000000 ] - [ 0.0033847700000000, 0.0010470200000000, -0.0201267400000000 ] - [ -0.0025991300000000, 0.0024077900000000, -0.0201267400000000 ] - [ 0.0000069100000000, -0.0005920100000000, 0.0025150900000000 ] - [ 0.0006119900000000, -0.0009612900000000, 0.0030114200000000 ] - [ -0.0006464000000000, 0.0010552400000000, 0.0045889700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021077500000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000312632, 0.0000000000000000 ] forces: - [ 0.0322620100000000, -0.0001403900000000, 0.0001946500000000 ] - [ 0.0000068200000000, -0.0000060600000000, -0.0001931500000000 ] - [ -0.0000510700000000, -0.0000100900000000, 0.0001936200000000 ] - [ -0.0000512400000000, -0.0000098800000000, -0.0001876800000000 ] - [ 0.0000074100000000, -0.0000063300000000, 0.0001873000000000 ] - [ 0.0322622000000000, 0.0003037500000000, -0.0001951100000000 ] - [ -0.2150939400000000, 0.0000002000000000, -0.0000411200000000 ] - [ 0.0020773000000000, -0.0001703900000000, -0.0009881200000000 ] - [ 0.0179006700000000, 0.0007353600000000, 0.0416983000000000 ] - [ 0.0017998300000000, 0.0090643600000000, -0.0201838900000000 ] - [ -0.0008705700000000, -0.0019261800000000, 0.0010056300000000 ] - [ -0.0007066900000000, 0.0015546200000000, 0.0002318000000000 ] - [ 0.0027826800000000, -0.0091856100000000, -0.0216637000000000 ] - [ 0.0001148100000000, -0.0000006400000000, 0.0000011300000000 ] - [ -0.0000490400000000, 0.0000535100000000, 0.0000773200000000 ] - [ -0.0000706900000000, -0.0000123000000000, -0.0001035000000000 ] - [ 0.0000228400000000, 0.0000676900000000, -0.0001025800000000 ] - [ -0.0000225000000000, -0.0000680200000000, 0.0000761100000000 ] - [ 0.0000683100000000, 0.0000127200000000, 0.0000764300000000 ] - [ 0.0000472900000000, -0.0000516900000000, -0.0001020100000000 ] - [ 0.0001143400000000, 0.0000002600000000, 0.0000002400000000 ] - [ 0.0026668800000000, -0.0090532100000000, -0.0214484600000000 ] - [ -0.0008461400000000, 0.0015287900000000, 0.0000690600000000 ] - [ -0.0008295100000000, -0.0017902800000000, 0.0008438600000000 ] - [ 0.0017360000000000, 0.0088923500000000, -0.0199623000000000 ] - [ 0.0179375800000000, 0.0007729500000000, 0.0416265100000000 ] - [ 0.0021793900000000, -0.0002756600000000, -0.0011457600000000 ] - [ 0.0004505700000000, -0.0000327400000000, 0.0001079200000000 ] - [ -0.0002436000000000, 0.0001995500000000, 0.0001472800000000 ] - [ -0.0045921100000000, 0.0002993800000000, 0.0036795000000000 ] - [ 0.0001109000000000, -0.0008056700000000, -0.0057975600000000 ] - [ 0.0295003200000000, 0.0002297600000000, 0.0025651600000000 ] - [ 0.0179048700000000, 0.0056623000000000, -0.0003882300000000 ] - [ 0.0009489900000000, -0.0003620100000000, 0.0026698900000000 ] - [ -0.0058967000000000, 0.0092461200000000, 0.0000464000000000 ] - [ -0.0002602700000000, 0.0003348900000000, -0.0000614100000000 ] - [ 0.0020816900000000, 0.0047255100000000, -0.0022253100000000 ] - [ -0.0000149100000000, 0.0000952600000000, -0.0001633800000000 ] - [ 0.0000503100000000, -0.0002248600000000, -0.0003013600000000 ] - [ 0.0025309500000000, -0.0036118200000000, -0.0012803100000000 ] - [ -0.0001837300000000, 0.0000078000000000, 0.0029630800000000 ] - [ 0.0180832300000000, -0.0059271000000000, -0.0005193600000000 ] - [ -0.0069127500000000, -0.0099137100000000, -0.0001205600000000 ] - [ 0.0000015300000000, 0.0000011600000000, 0.0000885900000000 ] - [ -0.0000084900000000, 0.0001133300000000, -0.0000961600000000 ] - [ 0.0001136700000000, 0.0000356500000000, 0.0000540000000000 ] - [ 0.0000193300000000, 0.0001177900000000, -0.0000702500000000 ] - [ -0.0001066900000000, 0.0000597800000000, 0.0001205400000000 ] - [ 0.0000879400000000, 0.0000522300000000, 0.0001175100000000 ] - [ 0.0000925600000000, -0.0000761100000000, -0.0000701700000000 ] - [ -0.0000004300000000, -0.0000009500000000, 0.0000704200000000 ] - [ 0.0000004200000000, 0.0000004200000000, -0.0000787700000000 ] - [ -0.0000899600000000, 0.0000803600000000, 0.0000525800000000 ] - [ -0.0001081700000000, -0.0000524200000000, -0.0001033300000000 ] - [ 0.0000824900000000, -0.0000578500000000, -0.0001001400000000 ] - [ -0.0000255400000000, -0.0001168800000000, 0.0000515600000000 ] - [ -0.0001124700000000, -0.0000414600000000, -0.0000689100000000 ] - [ -0.0000153100000000, -0.0001094200000000, 0.0001243100000000 ] - [ -0.0000000900000000, -0.0000008600000000, -0.0000862300000000 ] - [ -0.0068977700000000, -0.0098725900000000, 0.0000986200000000 ] - [ 0.0182401600000000, -0.0061086700000000, -0.0010916600000000 ] - [ 0.0000346200000000, 0.0000922300000000, 0.0030856300000000 ] - [ 0.0025645300000000, -0.0033725700000000, -0.0013892300000000 ] - [ -0.0001346600000000, -0.0001086000000000, -0.0000959600000000 ] - [ 0.0001778100000000, 0.0001966800000000, 0.0000430600000000 ] - [ 0.0022574000000000, 0.0045641200000000, -0.0023302400000000 ] - [ -0.0002615600000000, 0.0003337500000000, 0.0000793000000000 ] - [ -0.0058790100000000, 0.0092117100000000, -0.0000560500000000 ] - [ 0.0007570300000000, -0.0002124100000000, 0.0027973200000000 ] - [ 0.0177993000000000, 0.0058885000000000, -0.0008979300000000 ] - [ 0.0269846400000000, 0.0000619400000000, 0.0003240800000000 ] - [ 0.0000759700000000, -0.0010447600000000, -0.0056826300000000 ] - [ -0.0047994500000000, 0.0002178400000000, 0.0035605000000000 ] - [ -0.0002517100000000, -0.0000193100000000, 0.0003517200000000 ] - [ 0.0004491800000000, -0.0000351200000000, -0.0000884200000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0507553700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0073318800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0077427200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0073622500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0077119000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0511401200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2216510000000000 ] - [ -0.0007121100000000, 0.0006670700000000, 0.0130806200000000 ] - [ 0.0078183800000000, -0.0000310100000000, 0.0170688000000000 ] - [ -0.0039360500000000, -0.0067554100000000, 0.0170688000000000 ] - [ -0.0002216400000000, -0.0009502500000000, 0.0130806200000000 ] - [ 0.0009337600000000, 0.0002831700000000, 0.0130806200000000 ] - [ -0.0038823300000000, 0.0067864200000000, 0.0170688000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0153588800000000 ] - [ -0.0004849900000000, 0.0007134700000000, 0.0129074900000000 ] - [ 0.0007199500000000, 0.0000354100000000, 0.0127320300000000 ] - [ -0.0003293100000000, -0.0006412000000000, 0.0127320300000000 ] - [ -0.0003753900000000, -0.0007767500000000, 0.0129074900000000 ] - [ 0.0008603800000000, 0.0000632700000000, 0.0129074900000000 ] - [ -0.0003906400000000, 0.0006057900000000, 0.0127320300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0153584000000000 ] - [ -0.0039385200000000, 0.0068271700000000, 0.0172580800000000 ] - [ 0.0007931900000000, 0.0002508400000000, 0.0129241500000000 ] - [ -0.0001793600000000, -0.0008123400000000, 0.0129241500000000 ] - [ -0.0039432400000000, -0.0068244400000000, 0.0172580800000000 ] - [ 0.0078817600000000, -0.0000027300000000, 0.0172580800000000 ] - [ -0.0006138300000000, 0.0005615000000000, 0.0129241500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042374100000000 ] - [ 0.0013333300000000, -0.0022821800000000, -0.0092517700000000 ] - [ 0.0011864000000000, 0.0003862700000000, -0.0064786400000000 ] - [ -0.0001055100000000, 0.0001291100000000, -0.0059077600000000 ] - [ 0.0198545300000000, 0.0005579900000000, 0.0422196900000000 ] - [ -0.0094440300000000, -0.0174735200000000, 0.0422196900000000 ] - [ 0.0001645600000000, 0.0000268200000000, -0.0059077600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027499300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042306100000000 ] - [ -0.0009277200000000, 0.0008343200000000, -0.0064786400000000 ] - [ 0.0013097600000000, 0.0022957800000000, -0.0092517700000000 ] - [ -0.0026430900000000, -0.0000136100000000, -0.0092517700000000 ] - [ -0.0002586800000000, -0.0012205900000000, -0.0064786400000000 ] - [ -0.0000590600000000, -0.0001559200000000, -0.0059077600000000 ] - [ -0.0104105000000000, 0.0169155300000000, 0.0422196900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013584900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042217700000000 ] - [ 0.0013115400000000, -0.0022608800000000, -0.0092040000000000 ] - [ 0.0000390100000000, 0.0000537000000000, -0.0058571300000000 ] - [ 0.0000715700000000, 0.0001768200000000, -0.0059800800000000 ] - [ -0.0028028300000000, 0.0001119100000000, -0.0089910400000000 ] - [ 0.0014983300000000, 0.0023713600000000, -0.0089910400000000 ] - [ 0.0001173500000000, -0.0001503900000000, -0.0059800800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042923700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044385500000000 ] - [ -0.0000660200000000, 0.0000069300000000, -0.0058571300000000 ] - [ 0.0013022100000000, 0.0022662600000000, -0.0092040000000000 ] - [ -0.0026137400000000, -0.0000053800000000, -0.0092040000000000 ] - [ 0.0000270000000000, -0.0000606400000000, -0.0058571300000000 ] - [ -0.0001889200000000, -0.0000264300000000, -0.0059800800000000 ] - [ 0.0013045000000000, -0.0024832700000000, -0.0089910400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043971500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015064700000000 ] - [ -0.0096634200000000, 0.0159024400000000, 0.0411952500000000 ] - [ 0.0001645200000000, -0.0000706000000000, -0.0057796500000000 ] - [ -0.0002132300000000, -0.0009706200000000, -0.0066015700000000 ] - [ -0.0028278400000000, 0.0001027000000000, -0.0090539500000000 ] - [ 0.0015028700000000, 0.0023976300000000, -0.0090539500000000 ] - [ -0.0007339700000000, 0.0006699700000000, -0.0066015700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040946000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025710800000000 ] - [ -0.0000211200000000, 0.0001777800000000, -0.0057796500000000 ] - [ -0.0089402100000000, -0.0163199900000000, 0.0411952500000000 ] - [ 0.0186036300000000, 0.0004175500000000, 0.0411952500000000 ] - [ -0.0001434000000000, -0.0001071800000000, -0.0057796500000000 ] - [ 0.0009471900000000, 0.0003006500000000, -0.0066015700000000 ] - [ 0.0013249800000000, -0.0025003300000000, -0.0090539500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044345700000000 ]- atom: 8 displacement: [ 0.0100000000000000, 0.0000000000312632, 0.0000000000000000 ] forces: - [ -0.0002947600000000, 0.0002858800000000, 0.0000170800000000 ] - [ 0.0003212700000000, 0.0030955000000000, -0.0075074100000000 ] - [ 0.0012689900000000, 0.0016863000000000, 0.0146365600000000 ] - [ -0.0000004000000000, 0.0000000900000000, -0.0003999300000000 ] - [ 0.0000004200000000, -0.0000002300000000, -0.0000302600000000 ] - [ -0.0003099100000000, -0.0003321300000000, -0.0005022800000000 ] - [ 0.0021179300000000, 0.0001377200000000, -0.0006646300000000 ] - [ -0.2220356000000000, -0.0186984800000000, -0.0131753200000000 ] - [ 0.0066166800000000, 0.0006923800000000, 0.0373047000000000 ] - [ -0.0019100600000000, -0.0055397700000000, -0.0152030600000000 ] - [ 0.0641387700000000, -0.0060365600000000, -0.0037083500000000 ] - [ 0.0313370200000000, 0.0248514300000000, -0.0014936200000000 ] - [ 0.0022434700000000, 0.0053411300000000, -0.0111298200000000 ] - [ 0.0027851300000000, -0.0096172100000000, -0.0039348800000000 ] - [ -0.0000203100000000, 0.0000601500000000, -0.0002738500000000 ] - [ -0.0002239600000000, 0.0005914700000000, -0.0007033000000000 ] - [ 0.0006358100000000, -0.0000937200000000, -0.0007394700000000 ] - [ -0.0000559000000000, -0.0000462600000000, -0.0002789900000000 ] - [ 0.0000732400000000, -0.0000165400000000, -0.0002754000000000 ] - [ -0.0004178900000000, -0.0003347300000000, -0.0004624200000000 ] - [ -0.0000002500000000, 0.0000005200000000, -0.0004406500000000 ] - [ -0.0000191800000000, 0.0000391000000000, -0.0002697800000000 ] - [ -0.0000929400000000, -0.0000125800000000, -0.0004434200000000 ] - [ 0.0000318000000000, 0.0000864600000000, -0.0004431000000000 ] - [ -0.0000286300000000, -0.0000447500000000, -0.0002613900000000 ] - [ 0.0000169800000000, 0.0000030100000000, -0.0002923000000000 ] - [ 0.0000643100000000, -0.0000725700000000, -0.0004433400000000 ] - [ 0.0508893300000000, 0.0015644100000000, 0.0214885200000000 ] - [ 0.0172334300000000, -0.0015559800000000, -0.0081437100000000 ] - [ 0.0157365200000000, -0.0015748900000000, -0.0004189700000000 ] - [ 0.0137436200000000, -0.0082546900000000, 0.0007870900000000 ] - [ -0.0030909800000000, 0.0003935800000000, -0.0047440300000000 ] - [ -0.0008654800000000, -0.0006420800000000, 0.0030017000000000 ] - [ 0.0098003500000000, 0.0117324700000000, 0.0048888500000000 ] - [ 0.0011149700000000, -0.0013947900000000, -0.0008174100000000 ] - [ 0.0242749500000000, 0.0125821000000000, -0.0120368300000000 ] - [ -0.0066246100000000, -0.0045154200000000, 0.0015009100000000 ] - [ -0.0048732000000000, 0.0066782000000000, -0.0048221300000000 ] - [ -0.0045779100000000, -0.0029422300000000, -0.0019958000000000 ] - [ -0.0061906200000000, 0.0032587400000000, -0.0010310200000000 ] - [ 0.0077100000000000, -0.0156513300000000, 0.0044251100000000 ] - [ -0.0008429300000000, 0.0004450200000000, 0.0026514600000000 ] - [ 0.0011484700000000, 0.0021305500000000, -0.0002612800000000 ] - [ 0.0000006800000000, 0.0000034600000000, 0.0002123800000000 ] - [ -0.0000352600000000, 0.0001773100000000, 0.0001621700000000 ] - [ 0.0000723100000000, -0.0000211200000000, 0.0002457300000000 ] - [ 0.0000095100000000, 0.0001019000000000, 0.0001253300000000 ] - [ 0.0002450000000000, -0.0002508000000000, 0.0009772900000000 ] - [ -0.0008886400000000, 0.0007057800000000, 0.0008016100000000 ] - [ 0.0000706100000000, -0.0000471100000000, 0.0001402900000000 ] - [ -0.0000069900000000, -0.0000981400000000, -0.0012336500000000 ] - [ -0.0000019000000000, 0.0000009200000000, 0.0000119700000000 ] - [ 0.0000241600000000, 0.0000675400000000, 0.0002564700000000 ] - [ -0.0001354400000000, -0.0001196300000000, 0.0001636400000000 ] - [ 0.0001712800000000, -0.0000583600000000, 0.0001639300000000 ] - [ -0.0001058800000000, -0.0000389400000000, 0.0002518400000000 ] - [ -0.0000892300000000, -0.0000278900000000, 0.0001090300000000 ] - [ 0.0004044200000000, 0.0013468000000000, 0.0003751200000000 ] - [ 0.0000287800000000, 0.0000051900000000, 0.0008053900000000 ] - [ 0.0000035000000000, 0.0000103900000000, 0.0001663400000000 ] - [ -0.0002321500000000, 0.0001774900000000, 0.0001853800000000 ] - [ 0.0001098400000000, 0.0000394100000000, 0.0002414100000000 ] - [ 0.0000236600000000, 0.0001190900000000, 0.0001175300000000 ] - [ -0.0000172400000000, 0.0000569000000000, 0.0003600200000000 ] - [ 0.0000577100000000, -0.0000139600000000, 0.0003606500000000 ] - [ 0.0000847000000000, -0.0000816800000000, 0.0001179000000000 ] - [ -0.0000009800000000, -0.0000004800000000, 0.0002036100000000 ] - [ 0.0000078800000000, -0.0000058900000000, 0.0000548900000000 ] - [ -0.0000955800000000, 0.0000776900000000, 0.0002439800000000 ] - [ -0.0003188300000000, -0.0001539900000000, 0.0001550600000000 ] - [ -0.0000356500000000, -0.0000497100000000, 0.0001276200000000 ] - [ -0.0000228800000000, -0.0001206200000000, 0.0002305100000000 ] - [ -0.0001129700000000, -0.0000367700000000, 0.0001189800000000 ] - [ -0.0000410700000000, -0.0000434700000000, 0.0003600200000000 ] - [ -0.0000013000000000, -0.0000005900000000, 0.0000336800000000 ]- atom: 8 displacement: [ -0.0100000000000000, -0.0000000000312632, 0.0000000000000000 ] forces: - [ 0.0002976600000000, -0.0002883200000000, 0.0003695700000000 ] - [ -0.0002814200000000, -0.0030723700000000, 0.0071183100000000 ] - [ -0.0013012400000000, -0.0016810400000000, -0.0141001800000000 ] - [ -0.0000005900000000, 0.0000003900000000, 0.0000217000000000 ] - [ 0.0000002900000000, 0.0000000500000000, 0.0004008200000000 ] - [ 0.0003146900000000, 0.0003340000000000, 0.0001151200000000 ] - [ -0.0021407200000000, -0.0001362700000000, 0.0006578900000000 ] - [ 0.2194856700000000, 0.0196092000000000, 0.0127760500000000 ] - [ -0.0067558600000000, -0.0007274100000000, -0.0378877500000000 ] - [ 0.0018513500000000, 0.0057706600000000, 0.0151294900000000 ] - [ -0.0639891500000000, 0.0051601900000000, 0.0038631300000000 ] - [ -0.0311806900000000, -0.0242238500000000, 0.0016238400000000 ] - [ -0.0022070800000000, -0.0055227000000000, 0.0110802100000000 ] - [ -0.0026620300000000, 0.0094398000000000, 0.0038886300000000 ] - [ -0.0000774800000000, 0.0000451600000000, 0.0004210300000000 ] - [ 0.0000799100000000, -0.0006126800000000, 0.0004843200000000 ] - [ -0.0005854400000000, 0.0002300500000000, 0.0005248600000000 ] - [ 0.0000101300000000, -0.0000885600000000, 0.0004252400000000 ] - [ 0.0000652600000000, 0.0000417100000000, 0.0004229800000000 ] - [ 0.0005090600000000, 0.0002281100000000, 0.0002550200000000 ] - [ -0.0000000800000000, -0.0000004900000000, 0.0004339800000000 ] - [ -0.0000764700000000, 0.0000654600000000, 0.0004687400000000 ] - [ -0.0000461500000000, -0.0000133200000000, 0.0002851900000000 ] - [ 0.0000135400000000, 0.0000497300000000, 0.0002859900000000 ] - [ -0.0000163700000000, -0.0000914600000000, 0.0004591500000000 ] - [ 0.0001227100000000, 0.0000222100000000, 0.0004923900000000 ] - [ 0.0000333900000000, -0.0000334600000000, 0.0002849500000000 ] - [ -0.0455898900000000, -0.0011165000000000, -0.0199067200000000 ] - [ -0.0170528100000000, 0.0016641700000000, 0.0077066700000000 ] - [ -0.0155180600000000, 0.0016040400000000, 0.0008258500000000 ] - [ -0.0169621500000000, 0.0091669500000000, -0.0016992500000000 ] - [ 0.0029423000000000, -0.0002824100000000, 0.0050105300000000 ] - [ 0.0010647000000000, 0.0007377600000000, -0.0028015100000000 ] - [ -0.0091772800000000, -0.0123914200000000, -0.0051615500000000 ] - [ -0.0011372400000000, 0.0013989000000000, 0.0009377800000000 ] - [ -0.0249871100000000, -0.0138580300000000, 0.0123403600000000 ] - [ 0.0064739300000000, 0.0047431400000000, -0.0013445600000000 ] - [ 0.0046393600000000, -0.0066571200000000, 0.0045312600000000 ] - [ 0.0046812000000000, 0.0028063900000000, 0.0016952100000000 ] - [ 0.0062082600000000, -0.0035334000000000, 0.0011781900000000 ] - [ -0.0075498000000000, 0.0157278900000000, -0.0046419900000000 ] - [ 0.0008418600000000, -0.0006648700000000, -0.0024625800000000 ] - [ -0.0011593500000000, -0.0021488200000000, 0.0000382900000000 ] - [ 0.0000017000000000, -0.0000018800000000, -0.0000336600000000 ] - [ 0.0000402100000000, 0.0000463300000000, -0.0003568800000000 ] - [ 0.0001558000000000, 0.0000929900000000, -0.0001367500000000 ] - [ 0.0000294600000000, 0.0001341200000000, -0.0002609000000000 ] - [ -0.0004327100000000, 0.0003744400000000, -0.0007154500000000 ] - [ 0.0010743400000000, -0.0005964400000000, -0.0005476800000000 ] - [ 0.0001157100000000, -0.0001048600000000, -0.0002774200000000 ] - [ 0.0000051800000000, 0.0000951000000000, 0.0013628800000000 ] - [ 0.0000020300000000, 0.0000007400000000, -0.0001683300000000 ] - [ -0.0002022600000000, 0.0000923600000000, -0.0001472800000000 ] - [ -0.0000604600000000, 0.0000128000000000, -0.0003589100000000 ] - [ 0.0000197700000000, -0.0000584100000000, -0.0003584400000000 ] - [ 0.0000540800000000, -0.0001940700000000, -0.0001433800000000 ] - [ -0.0001351500000000, -0.0000545900000000, -0.0002476200000000 ] - [ -0.0004125000000000, -0.0015601500000000, -0.0001408100000000 ] - [ -0.0000273400000000, -0.0000069600000000, -0.0009746500000000 ] - [ -0.0000028800000000, -0.0000074000000000, 0.0000081900000000 ] - [ 0.0002409500000000, 0.0000467300000000, -0.0004214700000000 ] - [ 0.0001146000000000, 0.0000435000000000, -0.0000989700000000 ] - [ 0.0000259900000000, 0.0001156900000000, -0.0002202400000000 ] - [ -0.0001718500000000, 0.0000600100000000, -0.0001577000000000 ] - [ 0.0001368900000000, 0.0001185800000000, -0.0001576900000000 ] - [ 0.0000939600000000, -0.0000796500000000, -0.0002205000000000 ] - [ 0.0000003400000000, -0.0000013000000000, -0.0000439000000000 ] - [ -0.0000066300000000, 0.0000063800000000, -0.0001942100000000 ] - [ -0.0000917700000000, 0.0000744900000000, -0.0001011700000000 ] - [ 0.0001228100000000, 0.0000486100000000, -0.0003914000000000 ] - [ 0.0002277700000000, -0.0000691100000000, -0.0003646200000000 ] - [ -0.0000167400000000, -0.0001153300000000, -0.0000884400000000 ] - [ -0.0001155400000000, -0.0000351100000000, -0.0002225200000000 ] - [ 0.0000348500000000, -0.0001782100000000, -0.0001576300000000 ] - [ -0.0000014000000000, -0.0000008700000000, -0.0002090900000000 ]- atom: 8 displacement: [ -0.0050000000138256, 0.0086602540298622, 0.0000000000000000 ] forces: - [ 0.0004282800000000, 0.0000449100000000, 0.0007907800000000 ] - [ 0.0021049400000000, -0.0021445500000000, -0.0070325200000000 ] - [ 0.0009781100000000, -0.0028539700000000, -0.0069082900000000 ] - [ -0.0000007900000000, 0.0000000700000000, 0.0001904400000000 ] - [ 0.0000001700000000, 0.0000002600000000, 0.0005666500000000 ] - [ -0.0000671800000000, 0.0003946700000000, 0.0000814200000000 ] - [ -0.0012570300000000, -0.0016212900000000, 0.0008451300000000 ] - [ 0.0934486300000000, -0.1227624900000000, 0.0038890200000000 ] - [ -0.0033577400000000, -0.0048941500000000, -0.0221854400000000 ] - [ -0.0033761700000000, 0.0058753000000000, 0.0330321100000000 ] - [ -0.0333422300000000, 0.0167522600000000, 0.0068528800000000 ] - [ 0.0021580400000000, 0.0299774000000000, 0.0037566200000000 ] - [ 0.0036635400000000, -0.0010564000000000, -0.0170038400000000 ] - [ -0.0092010900000000, 0.0152443600000000, 0.0078611800000000 ] - [ -0.0000741000000000, 0.0000979900000000, 0.0007164500000000 ] - [ 0.0002398600000000, -0.0000019400000000, 0.0009257800000000 ] - [ -0.0001356600000000, -0.0001978400000000, 0.0009748300000000 ] - [ -0.0000169300000000, -0.0001245400000000, 0.0007205400000000 ] - [ 0.0000854000000000, 0.0000228400000000, 0.0007060300000000 ] - [ 0.0000345500000000, -0.0000216300000000, 0.0004077100000000 ] - [ 0.0000005700000000, -0.0000006000000000, 0.0007723500000000 ] - [ -0.0000550200000000, 0.0001083800000000, 0.0007636600000000 ] - [ -0.0000313900000000, -0.0000118700000000, 0.0005693100000000 ] - [ 0.0000075700000000, 0.0000326800000000, 0.0005692400000000 ] - [ -0.0000430900000000, -0.0000748400000000, 0.0007244900000000 ] - [ 0.0001163400000000, -0.0000129200000000, 0.0007529400000000 ] - [ 0.0000246100000000, -0.0000186200000000, 0.0005689300000000 ] - [ -0.0160859800000000, 0.0101114000000000, -0.0068702900000000 ] - [ -0.0110254700000000, 0.0209871200000000, 0.0233059200000000 ] - [ -0.0077313700000000, 0.0155897600000000, -0.0106354600000000 ] - [ -0.0188054600000000, 0.0211455000000000, -0.0034536100000000 ] - [ 0.0016794000000000, 0.0002527200000000, 0.0029504600000000 ] - [ 0.0018584600000000, 0.0017509000000000, -0.0049210500000000 ] - [ 0.0030661100000000, -0.0118605000000000, -0.0097274500000000 ] - [ -0.0022256400000000, 0.0002422000000000, -0.0011159000000000 ] - [ -0.0049389300000000, 0.0203269100000000, -0.0074873200000000 ] - [ 0.0081532900000000, 0.0012620200000000, -0.0006424900000000 ] - [ 0.0008617700000000, -0.0078447600000000, 0.0050320100000000 ] - [ 0.0068020400000000, -0.0039149000000000, 0.0058340700000000 ] - [ -0.0024002500000000, -0.0045805000000000, -0.0002822800000000 ] - [ -0.0139815200000000, 0.0054560600000000, 0.0030550500000000 ] - [ -0.0003636000000000, 0.0015668300000000, 0.0020891700000000 ] - [ 0.0010207900000000, -0.0015627200000000, 0.0004388500000000 ] - [ 0.0000024800000000, -0.0000054000000000, -0.0001277600000000 ] - [ 0.0000682200000000, -0.0000095200000000, -0.0005574600000000 ] - [ 0.0001331000000000, -0.0000005800000000, -0.0002767500000000 ] - [ 0.0000290500000000, 0.0000964300000000, -0.0003991200000000 ] - [ -0.0003362400000000, -0.0005981000000000, -0.0012490800000000 ] - [ 0.0008973400000000, 0.0000352500000000, -0.0012997800000000 ] - [ 0.0000939700000000, -0.0000861800000000, -0.0004264200000000 ] - [ 0.0000374900000000, 0.0001105000000000, 0.0004021000000000 ] - [ 0.0000043400000000, 0.0000035000000000, -0.0002843500000000 ] - [ -0.0001454700000000, 0.0001473200000000, -0.0002914700000000 ] - [ -0.0000286000000000, 0.0000660000000000, -0.0005600700000000 ] - [ -0.0000402300000000, -0.0000561300000000, -0.0005588900000000 ] - [ 0.0000326200000000, -0.0001602900000000, -0.0002661000000000 ] - [ -0.0001089500000000, -0.0000538800000000, -0.0003296700000000 ] - [ 0.0009041300000000, -0.0016357700000000, -0.0000333300000000 ] - [ -0.0001160500000000, 0.0000262500000000, 0.0001430000000000 ] - [ 0.0000063300000000, -0.0000068600000000, -0.0001748300000000 ] - [ 0.0001273400000000, 0.0001604700000000, -0.0005752000000000 ] - [ 0.0001086000000000, 0.0000436300000000, -0.0002226100000000 ] - [ 0.0000280600000000, 0.0001177600000000, -0.0003505400000000 ] - [ -0.0002313500000000, 0.0000614200000000, -0.0003591400000000 ] - [ 0.0001676300000000, 0.0001694600000000, -0.0003586200000000 ] - [ 0.0000915300000000, -0.0000857500000000, -0.0003498100000000 ] - [ 0.0000004900000000, -0.0000007700000000, -0.0001395600000000 ] - [ -0.0000095800000000, -0.0000029600000000, -0.0002543700000000 ] - [ -0.0000917000000000, 0.0000732800000000, -0.0002338300000000 ] - [ 0.0001062400000000, 0.0001750500000000, -0.0005784300000000 ] - [ 0.0001238300000000, 0.0001048900000000, -0.0005263700000000 ] - [ -0.0000157400000000, -0.0001103700000000, -0.0002222700000000 ] - [ -0.0001165600000000, -0.0000285000000000, -0.0003531000000000 ] - [ 0.0000632200000000, -0.0002308200000000, -0.0003589100000000 ] - [ -0.0000013500000000, -0.0000008700000000, -0.0003053600000000 ]- atom: 8 displacement: [ 0.0050000000138256, -0.0086602540298622, 0.0000000000000000 ] forces: - [ -0.0004278300000000, -0.0000442100000000, -0.0004151700000000 ] - [ -0.0020946300000000, 0.0021926000000000, 0.0066163100000000 ] - [ -0.0010228700000000, 0.0028678200000000, 0.0072714200000000 ] - [ -0.0000002600000000, 0.0000002800000000, -0.0005825500000000 ] - [ 0.0000006400000000, -0.0000004000000000, -0.0002102500000000 ] - [ 0.0000686900000000, -0.0003966200000000, -0.0004842300000000 ] - [ 0.0012579100000000, 0.0016246900000000, -0.0008808300000000 ] - [ -0.0940808000000000, 0.1251929000000000, -0.0039018700000000 ] - [ 0.0032618100000000, 0.0047680500000000, 0.0219385100000000 ] - [ 0.0033758000000000, -0.0056657400000000, -0.0335104100000000 ] - [ 0.0337097500000000, -0.0167254900000000, -0.0064924600000000 ] - [ -0.0023751900000000, -0.0301851300000000, -0.0033739800000000 ] - [ -0.0035200800000000, 0.0008980400000000, 0.0167613000000000 ] - [ 0.0093187900000000, -0.0154465200000000, -0.0078389400000000 ] - [ -0.0000229200000000, 0.0000054100000000, -0.0005933300000000 ] - [ -0.0003832400000000, -0.0000236200000000, -0.0011657300000000 ] - [ 0.0001834200000000, 0.0003372300000000, -0.0012161900000000 ] - [ -0.0000281300000000, -0.0000088300000000, -0.0005982800000000 ] - [ 0.0000518300000000, 0.0000026200000000, -0.0005822400000000 ] - [ 0.0000586100000000, -0.0000810800000000, -0.0006309400000000 ] - [ -0.0000008600000000, 0.0000005800000000, -0.0008075100000000 ] - [ -0.0000394100000000, -0.0000048600000000, -0.0005884000000000 ] - [ -0.0001091700000000, -0.0000140800000000, -0.0007515300000000 ] - [ 0.0000385200000000, 0.0001047000000000, -0.0007503100000000 ] - [ -0.0000017400000000, -0.0000600000000000, -0.0005502900000000 ] - [ 0.0000221900000000, 0.0000369100000000, -0.0005779300000000 ] - [ 0.0000739200000000, -0.0000887400000000, -0.0007513200000000 ] - [ 0.0171086100000000, -0.0101940900000000, 0.0073124300000000 ] - [ 0.0110871600000000, -0.0209096300000000, -0.0228566600000000 ] - [ 0.0080257400000000, -0.0157705300000000, 0.0110040300000000 ] - [ 0.0175523000000000, -0.0208360800000000, 0.0029274900000000 ] - [ -0.0018491200000000, -0.0001343200000000, -0.0027165500000000 ] - [ -0.0016769100000000, -0.0016778000000000, 0.0051731400000000 ] - [ -0.0020248700000000, 0.0101633300000000, 0.0093097300000000 ] - [ 0.0022177600000000, -0.0002672000000000, 0.0012324300000000 ] - [ 0.0044443400000000, -0.0212532300000000, 0.0075672300000000 ] - [ -0.0083764900000000, -0.0011391400000000, 0.0007713100000000 ] - [ -0.0011060300000000, 0.0077514000000000, -0.0053379100000000 ] - [ -0.0066108100000000, 0.0038458300000000, -0.0061492000000000 ] - [ 0.0023945200000000, 0.0043775900000000, 0.0004145000000000 ] - [ 0.0139698000000000, -0.0047303600000000, -0.0034524600000000 ] - [ 0.0003480000000000, -0.0017707700000000, -0.0018559000000000 ] - [ -0.0010151300000000, 0.0015593700000000, -0.0006459600000000 ] - [ -0.0000000100000000, 0.0000069900000000, 0.0003145300000000 ] - [ -0.0000656500000000, 0.0002375500000000, 0.0003797000000000 ] - [ 0.0000956500000000, 0.0000739200000000, 0.0003967100000000 ] - [ 0.0000101400000000, 0.0001403900000000, 0.0002737500000000 ] - [ 0.0001501300000000, 0.0007354200000000, 0.0015191600000000 ] - [ -0.0007200600000000, 0.0000755200000000, 0.0015730600000000 ] - [ 0.0000923200000000, -0.0000656900000000, 0.0003008900000000 ] - [ -0.0000409800000000, -0.0001141800000000, -0.0002502900000000 ] - [ -0.0000043000000000, -0.0000018800000000, 0.0001364300000000 ] - [ -0.0000331300000000, 0.0000127500000000, 0.0004113400000000 ] - [ -0.0001698600000000, -0.0001771700000000, 0.0003817800000000 ] - [ 0.0002363100000000, -0.0000608300000000, 0.0003813000000000 ] - [ -0.0000849000000000, -0.0000740800000000, 0.0003847100000000 ] - [ -0.0001152100000000, -0.0000286500000000, 0.0002009100000000 ] - [ -0.0009095700000000, 0.0014073100000000, 0.0002713000000000 ] - [ 0.0001189000000000, -0.0000287300000000, -0.0003052600000000 ] - [ -0.0000057000000000, 0.0000098500000000, 0.0003567000000000 ] - [ -0.0001236800000000, 0.0000681400000000, 0.0003569600000000 ] - [ 0.0001159900000000, 0.0000391400000000, 0.0003760100000000 ] - [ 0.0000215900000000, 0.0001168600000000, 0.0002588300000000 ] - [ 0.0000473300000000, 0.0000553400000000, 0.0005782900000000 ] - [ 0.0000244000000000, -0.0000692200000000, 0.0005783900000000 ] - [ 0.0000870700000000, -0.0000755100000000, 0.0002582600000000 ] - [ -0.0000010800000000, -0.0000010600000000, 0.0003073000000000 ] - [ 0.0000109100000000, 0.0000033500000000, 0.0001237700000000 ] - [ -0.0000956400000000, 0.0000789800000000, 0.0003876300000000 ] - [ -0.0003069700000000, -0.0002854500000000, 0.0003594600000000 ] - [ 0.0000713500000000, -0.0002235600000000, 0.0003061200000000 ] - [ -0.0000239600000000, -0.0001257600000000, 0.0003751300000000 ] - [ -0.0001118400000000, -0.0000434400000000, 0.0002605800000000 ] - [ -0.0000718200000000, 0.0000134800000000, 0.0005781100000000 ] - [ -0.0000013600000000, -0.0000006500000000, 0.0001379300000000 ]- atom: 8 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003333200000000, 0.0001327700000000, 0.0069332900000000 ] - [ -0.0070174900000000, -0.0126853700000000, 0.0081204600000000 ] - [ 0.0144487800000000, -0.0004320000000000, 0.0088409900000000 ] - [ -0.0000006000000000, 0.0000002900000000, 0.0061195700000000 ] - [ 0.0000002800000000, 0.0000001800000000, 0.0064962300000000 ] - [ 0.0001926100000000, -0.0000421300000000, 0.0063694500000000 ] - [ -0.0010691800000000, -0.0004467700000000, 0.0129977000000000 ] - [ -0.0126571600000000, -0.0037739100000000, -0.2717205400000000 ] - [ 0.0330037500000000, -0.0016946600000000, 0.0117462700000000 ] - [ -0.0154223500000000, 0.0343121100000000, 0.0118106000000000 ] - [ -0.0020572800000000, -0.0029993200000000, -0.0539006900000000 ] - [ 0.0067378000000000, 0.0005738500000000, -0.0539014500000000 ] - [ -0.0110146200000000, -0.0258339100000000, 0.0014393900000000 ] - [ -0.0216256700000000, 0.0357385300000000, 0.0172005200000000 ] - [ -0.0004183100000000, 0.0006204000000000, 0.0107976600000000 ] - [ 0.0010275500000000, 0.0000852900000000, 0.0111901000000000 ] - [ -0.0004296900000000, -0.0008805900000000, 0.0111905000000000 ] - [ -0.0002952000000000, -0.0006793600000000, 0.0108040000000000 ] - [ 0.0007063500000000, 0.0000609900000000, 0.0107819400000000 ] - [ -0.0003109300000000, 0.0003396000000000, 0.0102815500000000 ] - [ 0.0000005200000000, -0.0000002500000000, 0.0128306300000000 ] - [ -0.0003956000000000, 0.0006081900000000, 0.0108237900000000 ] - [ 0.0005904800000000, 0.0000273600000000, 0.0106505800000000 ] - [ -0.0002732600000000, -0.0005238500000000, 0.0106510800000000 ] - [ -0.0003174700000000, -0.0006420900000000, 0.0108074100000000 ] - [ 0.0007296000000000, 0.0000386400000000, 0.0108296300000000 ] - [ -0.0003154900000000, 0.0004989500000000, 0.0106516300000000 ] - [ 0.0078106100000000, 0.0002774000000000, 0.0303774600000000 ] - [ -0.0061148400000000, 0.0114180600000000, 0.0815162800000000 ] - [ -0.0020644700000000, -0.0024874100000000, 0.0376864700000000 ] - [ -0.0004038300000000, -0.0022507000000000, 0.0306983000000000 ] - [ -0.0016914500000000, 0.0000508800000000, -0.0054543200000000 ] - [ 0.0019492600000000, 0.0003356500000000, -0.0074654700000000 ] - [ 0.0041445200000000, -0.0099712100000000, 0.0308366900000000 ] - [ -0.0034594700000000, -0.0053598500000000, -0.0044349600000000 ] - [ -0.0027847500000000, -0.0047065200000000, 0.0327910500000000 ] - [ 0.0023873100000000, -0.0018478200000000, 0.0136957400000000 ] - [ -0.0036253200000000, -0.0101490900000000, 0.0231803600000000 ] - [ 0.0105780100000000, -0.0027905700000000, 0.0231663900000000 ] - [ 0.0010968600000000, 0.0017023900000000, 0.0136270400000000 ] - [ 0.0034628800000000, 0.0062083900000000, 0.0291237500000000 ] - [ 0.0015340100000000, -0.0000999300000000, -0.0060255200000000 ] - [ -0.0011173500000000, 0.0034040200000000, -0.0037261300000000 ] - [ 0.0000021300000000, -0.0000087100000000, -0.0035174700000000 ] - [ 0.0010934700000000, -0.0018706600000000, -0.0077099700000000 ] - [ 0.0000630000000000, -0.0000308200000000, -0.0049232800000000 ] - [ 0.0000804000000000, 0.0001161600000000, -0.0050274800000000 ] - [ -0.0016043400000000, -0.0019014200000000, -0.0088371200000000 ] - [ 0.0026236500000000, 0.0005209200000000, -0.0086926000000000 ] - [ 0.0001259100000000, -0.0001633000000000, -0.0050738100000000 ] - [ 0.0000695800000000, 0.0002250200000000, -0.0030372500000000 ] - [ 0.0000066400000000, 0.0000015600000000, -0.0037080300000000 ] - [ -0.0001297600000000, 0.0001199400000000, -0.0049361500000000 ] - [ 0.0010718900000000, 0.0018832800000000, -0.0077135400000000 ] - [ -0.0021641500000000, -0.0000129700000000, -0.0077111900000000 ] - [ 0.0001093600000000, -0.0001364600000000, -0.0049172400000000 ] - [ -0.0001467100000000, -0.0000562400000000, -0.0049886600000000 ] - [ 0.0029147300000000, -0.0049281100000000, -0.0069029400000000 ] - [ -0.0002249600000000, 0.0000290400000000, -0.0030713400000000 ] - [ -0.0000018500000000, -0.0000016700000000, -0.0035625300000000 ] - [ 0.0011015200000000, -0.0017624800000000, -0.0076736500000000 ] - [ 0.0000480000000000, 0.0000548400000000, -0.0048651000000000 ] - [ 0.0000700700000000, 0.0001643600000000, -0.0049928000000000 ] - [ -0.0023554300000000, 0.0001044400000000, -0.0075110300000000 ] - [ 0.0012677300000000, 0.0019873900000000, -0.0075104900000000 ] - [ 0.0001116800000000, -0.0001421900000000, -0.0049910900000000 ] - [ -0.0000001600000000, -0.0000006200000000, -0.0035666100000000 ] - [ -0.0000067900000000, -0.0000001200000000, -0.0037225300000000 ] - [ -0.0000717600000000, 0.0000136500000000, -0.0048655200000000 ] - [ 0.0011065600000000, 0.0018137400000000, -0.0076504000000000 ] - [ -0.0019443000000000, 0.0000259100000000, -0.0076805100000000 ] - [ 0.0000248700000000, -0.0000679000000000, -0.0048682200000000 ] - [ -0.0001801300000000, -0.0000201000000000, -0.0049985100000000 ] - [ 0.0010876400000000, -0.0020923900000000, -0.0075116200000000 ] - [ -0.0000012100000000, -0.0000007300000000, -0.0036967700000000 ]- atom: 8 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003339600000000, -0.0001320400000000, -0.0065545100000000 ] - [ 0.0069319600000000, 0.0125359000000000, -0.0083935800000000 ] - [ -0.0142782200000000, 0.0004316200000000, -0.0083319700000000 ] - [ -0.0000002400000000, 0.0000001500000000, -0.0064976300000000 ] - [ 0.0000005100000000, -0.0000002700000000, -0.0061237200000000 ] - [ -0.0001920300000000, 0.0000416800000000, -0.0067605300000000 ] - [ 0.0010702800000000, 0.0004474800000000, -0.0130030100000000 ] - [ 0.0132116000000000, 0.0022328400000000, 0.2699871100000000 ] - [ -0.0335389700000000, 0.0016978800000000, -0.0120606600000000 ] - [ 0.0156463600000000, -0.0345768000000000, -0.0119971600000000 ] - [ 0.0019576100000000, 0.0029162500000000, 0.0540580600000000 ] - [ -0.0066070600000000, -0.0004622400000000, 0.0540576300000000 ] - [ 0.0111958300000000, 0.0259791800000000, -0.0015946400000000 ] - [ 0.0215105200000000, -0.0355505400000000, -0.0171065500000000 ] - [ 0.0003209200000000, -0.0005142000000000, -0.0106508300000000 ] - [ -0.0011638100000000, -0.0001100400000000, -0.0113919600000000 ] - [ 0.0004741800000000, 0.0010130500000000, -0.0113915800000000 ] - [ 0.0002496600000000, 0.0005424600000000, -0.0106567200000000 ] - [ -0.0005686600000000, -0.0000357200000000, -0.0106349600000000 ] - [ 0.0004069700000000, -0.0004456300000000, -0.0104932700000000 ] - [ -0.0000006600000000, 0.0000002000000000, -0.0128351300000000 ] - [ 0.0002997500000000, -0.0005032300000000, -0.0106249200000000 ] - [ -0.0007294500000000, -0.0000530800000000, -0.0108049200000000 ] - [ 0.0003189100000000, 0.0006599300000000, -0.0108043200000000 ] - [ 0.0002722900000000, 0.0005052500000000, -0.0106096100000000 ] - [ -0.0005891300000000, -0.0000139900000000, -0.0106312500000000 ] - [ 0.0004131300000000, -0.0006050700000000, -0.0108061400000000 ] - [ -0.0079709400000000, -0.0002932000000000, -0.0302574100000000 ] - [ 0.0050087600000000, -0.0092087600000000, -0.0754878600000000 ] - [ 0.0027024700000000, 0.0028545100000000, -0.0416259700000000 ] - [ 0.0006688800000000, 0.0023851900000000, -0.0307753100000000 ] - [ 0.0015061800000000, 0.0000646400000000, 0.0056444500000000 ] - [ -0.0017546600000000, -0.0002247700000000, 0.0076570800000000 ] - [ -0.0038337100000000, 0.0095533100000000, -0.0311865700000000 ] - [ 0.0034927200000000, 0.0054115800000000, 0.0045952400000000 ] - [ 0.0027751400000000, 0.0047063100000000, -0.0329507700000000 ] - [ -0.0025732200000000, 0.0020181200000000, -0.0136830500000000 ] - [ 0.0034208200000000, 0.0099899000000000, -0.0232869300000000 ] - [ -0.0103377200000000, 0.0026550000000000, -0.0232703700000000 ] - [ -0.0011423900000000, -0.0019759300000000, -0.0136069400000000 ] - [ -0.0036873500000000, -0.0065174600000000, -0.0293549700000000 ] - [ -0.0015397000000000, -0.0001212300000000, 0.0062196300000000 ] - [ 0.0011378300000000, -0.0034417200000000, 0.0035154300000000 ] - [ 0.0000004500000000, 0.0000100000000000, 0.0036960500000000 ] - [ -0.0010887200000000, 0.0020944900000000, 0.0075159000000000 ] - [ 0.0001658900000000, 0.0001025200000000, 0.0050315600000000 ] - [ -0.0000409500000000, 0.0001209900000000, 0.0048884400000000 ] - [ 0.0014311400000000, 0.0020179200000000, 0.0090720600000000 ] - [ -0.0024307800000000, -0.0004304300000000, 0.0089278300000000 ] - [ 0.0000612000000000, 0.0000109500000000, 0.0049337500000000 ] - [ -0.0000703700000000, -0.0002245600000000, 0.0031813800000000 ] - [ -0.0000063100000000, 0.0000003100000000, 0.0035525400000000 ] - [ -0.0000504200000000, 0.0000422000000000, 0.0050431500000000 ] - [ -0.0012678800000000, -0.0019902500000000, 0.0075186600000000 ] - [ 0.0023556000000000, -0.0001037600000000, 0.0075172100000000 ] - [ -0.0001588000000000, -0.0000987200000000, 0.0050247100000000 ] - [ -0.0000787400000000, -0.0000271000000000, 0.0048519400000000 ] - [ -0.0029336300000000, 0.0047244800000000, 0.0071666900000000 ] - [ 0.0002224100000000, -0.0000313900000000, 0.0029026000000000 ] - [ 0.0000025800000000, 0.0000046500000000, 0.0037379500000000 ] - [ -0.0010937100000000, 0.0019855100000000, 0.0074380100000000 ] - [ 0.0001771300000000, 0.0000285100000000, 0.0050074800000000 ] - [ -0.0000203900000000, 0.0000710300000000, 0.0048884700000000 ] - [ 0.0021654300000000, 0.0000123500000000, 0.0077100400000000 ] - [ -0.0010725400000000, -0.0018818400000000, 0.0077102700000000 ] - [ 0.0000674700000000, -0.0000188200000000, 0.0048877100000000 ] - [ -0.0000003300000000, -0.0000011500000000, 0.0037244300000000 ] - [ 0.0000082400000000, 0.0000005500000000, 0.0035840100000000 ] - [ -0.0001161700000000, 0.0001388000000000, 0.0050081100000000 ] - [ -0.0013038700000000, -0.0019171700000000, 0.0074129100000000 ] - [ 0.0021322400000000, -0.0001446600000000, 0.0074429000000000 ] - [ -0.0000643500000000, -0.0001688100000000, 0.0050100500000000 ] - [ -0.0000487400000000, -0.0000522400000000, 0.0048933400000000 ] - [ -0.0010931300000000, 0.0018698200000000, 0.0077106500000000 ] - [ -0.0000013800000000, -0.0000007000000000, 0.0035203000000000 ]- atom: 28 displacement: [ 0.0100000000000000, 0.0000000000312632, 0.0000000000000000 ] forces: - [ -0.0000866100000000, 0.0000442400000000, 0.0001960700000000 ] - [ -0.0011053900000000, -0.0021600300000000, -0.0002113300000000 ] - [ 0.0061299500000000, -0.0012680600000000, 0.0002183700000000 ] - [ -0.0000004000000000, 0.0000001100000000, -0.0001849700000000 ] - [ 0.0000002200000000, 0.0000001300000000, 0.0001896600000000 ] - [ -0.0000659900000000, -0.0000522300000000, -0.0001907900000000 ] - [ 0.0004524900000000, 0.0000347500000000, 0.0000041300000000 ] - [ 0.0456500200000000, 0.0084640200000000, 0.0072902800000000 ] - [ -0.0018913400000000, -0.0004152600000000, 0.0034874500000000 ] - [ 0.0015958100000000, -0.0017975800000000, -0.0025014200000000 ] - [ 0.0261240900000000, -0.0151810400000000, -0.0043252500000000 ] - [ 0.0173001400000000, 0.0171899200000000, -0.0037886500000000 ] - [ 0.0011877100000000, 0.0017769000000000, -0.0012169000000000 ] - [ -0.0068711500000000, 0.0098293100000000, -0.0000264500000000 ] - [ -0.0000455200000000, 0.0000623800000000, 0.0000786700000000 ] - [ 0.0000103100000000, -0.0000441400000000, 0.0000362400000000 ] - [ 0.0000130500000000, 0.0000361200000000, -0.0000165600000000 ] - [ -0.0000179100000000, -0.0000759100000000, 0.0000841900000000 ] - [ 0.0000594800000000, 0.0000111200000000, 0.0000795000000000 ] - [ 0.0000712300000000, -0.0001760200000000, -0.0003243600000000 ] - [ 0.0000004600000000, -0.0000003900000000, 0.0000052300000000 ] - [ -0.0000486100000000, 0.0000536800000000, 0.0001074400000000 ] - [ -0.0000688100000000, -0.0000131500000000, -0.0000718800000000 ] - [ 0.0000229900000000, 0.0000677100000000, -0.0000712000000000 ] - [ -0.0000256500000000, -0.0000724000000000, 0.0001137800000000 ] - [ 0.0000643400000000, 0.0000131700000000, 0.0000982800000000 ] - [ 0.0000487800000000, -0.0000526800000000, -0.0000716200000000 ] - [ -0.1890528800000000, 0.0005069000000000, 0.0012184400000000 ] - [ 0.0176171300000000, -0.0070467400000000, -0.0186867000000000 ] - [ 0.0028367300000000, -0.0012199000000000, 0.0063040900000000 ] - [ 0.0523347600000000, -0.0029801100000000, -0.0120394700000000 ] - [ -0.0004590100000000, 0.0001968700000000, -0.0008405900000000 ] - [ -0.0002754900000000, -0.0000118800000000, 0.0006405000000000 ] - [ 0.0055694800000000, 0.0191405200000000, 0.0056892500000000 ] - [ 0.0007340300000000, 0.0002152600000000, 0.0000601200000000 ] - [ 0.0057243200000000, 0.0099325900000000, -0.0000231700000000 ] - [ -0.0001354100000000, -0.0017369500000000, -0.0039379700000000 ] - [ -0.0017385600000000, -0.0086444800000000, 0.0081497600000000 ] - [ 0.0068969200000000, 0.0087673300000000, 0.0104170700000000 ] - [ 0.0008220500000000, 0.0006819500000000, -0.0022158100000000 ] - [ 0.0093441600000000, -0.0324236600000000, 0.0059414400000000 ] - [ -0.0002019300000000, -0.0000728700000000, 0.0005028000000000 ] - [ 0.0004327600000000, 0.0000061300000000, -0.0001116900000000 ] - [ 0.0000030100000000, -0.0000029000000000, 0.0000867700000000 ] - [ 0.0000026800000000, 0.0001102700000000, -0.0001008200000000 ] - [ 0.0001065300000000, 0.0000121100000000, 0.0000522400000000 ] - [ 0.0000241200000000, 0.0001095500000000, -0.0000808500000000 ] - [ 0.0002248400000000, -0.0003997400000000, -0.0002130300000000 ] - [ 0.0003955500000000, -0.0006274000000000, -0.0000236100000000 ] - [ 0.0001012400000000, -0.0000893300000000, -0.0000854600000000 ] - [ 0.0000446200000000, 0.0001337100000000, 0.0000513800000000 ] - [ 0.0000026700000000, 0.0000028700000000, -0.0000809500000000 ] - [ -0.0000943700000000, 0.0001065700000000, 0.0000442200000000 ] - [ -0.0000970600000000, -0.0000513100000000, -0.0001029900000000 ] - [ 0.0000946000000000, -0.0000584600000000, -0.0001016600000000 ] - [ 0.0000108900000000, -0.0001149000000000, 0.0000584500000000 ] - [ -0.0001013200000000, -0.0000493500000000, -0.0000483200000000 ] - [ 0.0004992000000000, -0.0006723700000000, 0.0006121200000000 ] - [ -0.0000496700000000, -0.0000014300000000, -0.0000833400000000 ] - [ 0.0000020700000000, 0.0000051300000000, 0.0000846700000000 ] - [ -0.0000351000000000, 0.0001120900000000, -0.0001203400000000 ] - [ 0.0001116500000000, 0.0000414200000000, 0.0000684200000000 ] - [ 0.0000244500000000, 0.0001186600000000, -0.0000544500000000 ] - [ -0.0000958700000000, 0.0000584500000000, 0.0000957200000000 ] - [ 0.0000980800000000, 0.0000536700000000, 0.0000959700000000 ] - [ 0.0000880300000000, -0.0000812400000000, -0.0000552500000000 ] - [ -0.0000002700000000, -0.0000008700000000, 0.0000776800000000 ] - [ 0.0000034800000000, -0.0000014500000000, -0.0000720900000000 ] - [ -0.0000941400000000, 0.0000760400000000, 0.0000684500000000 ] - [ -0.0001382800000000, -0.0000505300000000, -0.0001335100000000 ] - [ 0.0000527100000000, -0.0000575000000000, -0.0001143200000000 ] - [ -0.0000200000000000, -0.0001179700000000, 0.0000677600000000 ] - [ -0.0001134700000000, -0.0000365800000000, -0.0000547900000000 ] - [ -0.0000023300000000, -0.0001121600000000, 0.0000956600000000 ] - [ -0.0000013000000000, -0.0000007200000000, -0.0000897300000000 ]- atom: 28 displacement: [ -0.0100000000000000, -0.0000000000312632, 0.0000000000000000 ] forces: - [ 0.0000865700000000, -0.0000429600000000, 0.0001963000000000 ] - [ 0.0011147700000000, 0.0021967700000000, -0.0002116800000000 ] - [ -0.0061740200000000, 0.0012582300000000, 0.0002193700000000 ] - [ -0.0000004000000000, 0.0000002400000000, -0.0001851500000000 ] - [ 0.0000005900000000, -0.0000002300000000, 0.0001899000000000 ] - [ 0.0000671200000000, 0.0000503700000000, -0.0001909000000000 ] - [ -0.0004496400000000, -0.0000340100000000, 0.0000042100000000 ] - [ -0.0508233700000000, -0.0088755800000000, -0.0085220300000000 ] - [ 0.0018303400000000, 0.0003831300000000, -0.0035686900000000 ] - [ -0.0015792500000000, 0.0019821300000000, 0.0022995000000000 ] - [ -0.0253744900000000, 0.0134161700000000, 0.0040639800000000 ] - [ -0.0168781300000000, -0.0160571200000000, 0.0036101700000000 ] - [ -0.0011206600000000, -0.0019066900000000, 0.0010381600000000 ] - [ 0.0069410800000000, -0.0099581500000000, -0.0000268500000000 ] - [ -0.0000519400000000, 0.0000445000000000, 0.0000831600000000 ] - [ -0.0001544500000000, 0.0000314100000000, -0.0002398400000000 ] - [ 0.0000443200000000, 0.0000985300000000, -0.0001878400000000 ] - [ -0.0000285400000000, -0.0000603000000000, 0.0000769000000000 ] - [ 0.0000799200000000, 0.0000137300000000, 0.0000826400000000 ] - [ 0.0000157800000000, 0.0000626400000000, 0.0001227900000000 ] - [ -0.0000005700000000, 0.0000004100000000, 0.0000052800000000 ] - [ -0.0000472200000000, 0.0000518300000000, 0.0001057100000000 ] - [ -0.0000692100000000, -0.0000126800000000, -0.0000716200000000 ] - [ 0.0000221500000000, 0.0000677300000000, -0.0000710800000000 ] - [ -0.0000198000000000, -0.0000648600000000, 0.0000984200000000 ] - [ 0.0000760800000000, 0.0000122100000000, 0.0001157200000000 ] - [ 0.0000485800000000, -0.0000526900000000, -0.0000719500000000 ] - [ 0.1932845100000000, 0.0005085400000000, 0.0012370800000000 ] - [ -0.0178537900000000, 0.0074101300000000, 0.0188975300000000 ] - [ -0.0025523400000000, 0.0013039100000000, -0.0063239900000000 ] - [ -0.0521354300000000, 0.0033656900000000, 0.0115375500000000 ] - [ 0.0002680500000000, -0.0000776400000000, 0.0010284900000000 ] - [ 0.0004665500000000, 0.0001046400000000, -0.0004290100000000 ] - [ -0.0053939600000000, -0.0194952700000000, -0.0057899100000000 ] - [ -0.0007372700000000, -0.0002350900000000, 0.0000599200000000 ] - [ -0.0058520800000000, -0.0101219300000000, -0.0000224500000000 ] - [ -0.0000972100000000, 0.0019044600000000, 0.0040821900000000 ] - [ 0.0014532600000000, 0.0086310200000000, -0.0083873500000000 ] - [ -0.0068002900000000, -0.0088491600000000, -0.0106277100000000 ] - [ -0.0008856400000000, -0.0009360600000000, 0.0023912400000000 ] - [ -0.0094133700000000, 0.0324039800000000, -0.0061533100000000 ] - [ 0.0001939000000000, -0.0001388900000000, -0.0002960600000000 ] - [ -0.0004343900000000, 0.0000061600000000, -0.0001119600000000 ] - [ -0.0000003500000000, 0.0000044300000000, 0.0000869900000000 ] - [ 0.0000038300000000, 0.0001106100000000, -0.0001030300000000 ] - [ 0.0001200600000000, 0.0000584700000000, 0.0000514000000000 ] - [ 0.0000149300000000, 0.0001260600000000, -0.0000617300000000 ] - [ -0.0004048000000000, 0.0005147300000000, 0.0004630200000000 ] - [ -0.0002215100000000, 0.0007332400000000, 0.0002775700000000 ] - [ 0.0000854300000000, -0.0000624100000000, -0.0000578500000000 ] - [ -0.0000457500000000, -0.0001354900000000, 0.0000509800000000 ] - [ -0.0000023600000000, -0.0000011000000000, -0.0000808500000000 ] - [ -0.0000819800000000, 0.0000537400000000, 0.0000588900000000 ] - [ -0.0000969900000000, -0.0000528200000000, -0.0001014300000000 ] - [ 0.0000935100000000, -0.0000581800000000, -0.0001020100000000 ] - [ -0.0000621600000000, -0.0001172000000000, 0.0000443500000000 ] - [ -0.0001229300000000, -0.0000333900000000, -0.0000949200000000 ] - [ -0.0005105900000000, 0.0004764700000000, -0.0003640500000000 ] - [ 0.0000496400000000, -0.0000014700000000, -0.0000835600000000 ] - [ -0.0000012300000000, -0.0000019600000000, 0.0000849100000000 ] - [ 0.0000435300000000, 0.0001093900000000, -0.0001246000000000 ] - [ 0.0001127300000000, 0.0000415900000000, 0.0000679300000000 ] - [ 0.0000252500000000, 0.0001162800000000, -0.0000549800000000 ] - [ -0.0000959500000000, 0.0000584600000000, 0.0000958600000000 ] - [ 0.0000981500000000, 0.0000535000000000, 0.0000962600000000 ] - [ 0.0000908700000000, -0.0000800600000000, -0.0000539800000000 ] - [ -0.0000001800000000, -0.0000008600000000, 0.0000775200000000 ] - [ -0.0000019400000000, 0.0000018400000000, -0.0000719600000000 ] - [ -0.0000931300000000, 0.0000759400000000, 0.0000682500000000 ] - [ -0.0000579600000000, -0.0000517800000000, -0.0001124200000000 ] - [ 0.0001334100000000, -0.0000610000000000, -0.0001321300000000 ] - [ -0.0000192200000000, -0.0001179600000000, 0.0000681400000000 ] - [ -0.0001148500000000, -0.0000354100000000, -0.0000553800000000 ] - [ -0.0000022600000000, -0.0001121200000000, 0.0000960000000000 ] - [ -0.0000012900000000, -0.0000007900000000, -0.0000900000000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0019976100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026776300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0118441400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023231800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019381500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023929400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043581900000000 ] - [ 0.0206022600000000, 0.0038259400000000, 0.0305664000000000 ] - [ 0.0004668300000000, -0.0001604900000000, -0.0037217500000000 ] - [ -0.0003724100000000, -0.0003240400000000, -0.0037217500000000 ] - [ -0.0136144900000000, 0.0159291100000000, 0.0305664000000000 ] - [ -0.0069877700000000, -0.0197550500000000, 0.0305664000000000 ] - [ -0.0000944200000000, 0.0004845300000000, -0.0037217500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014957700000000 ] - [ 0.0000315500000000, -0.0002084800000000, -0.0035851000000000 ] - [ 0.0001581300000000, -0.0011803300000000, -0.0030919600000000 ] - [ -0.0011012600000000, 0.0004532200000000, -0.0030919600000000 ] - [ 0.0001647800000000, 0.0001315600000000, -0.0035851000000000 ] - [ -0.0001963300000000, 0.0000769200000000, -0.0035851000000000 ] - [ 0.0009431400000000, 0.0007271100000000, -0.0030919600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043223100000000 ] - [ 0.0000768600000000, -0.0001309300000000, -0.0035154300000000 ] - [ -0.0002925400000000, -0.0000261900000000, -0.0036929500000000 ] - [ 0.0001235900000000, 0.0002664500000000, -0.0036929500000000 ] - [ 0.0000749600000000, 0.0001320200000000, -0.0035154300000000 ] - [ -0.0001518200000000, -0.0000011000000000, -0.0035154300000000 ] - [ 0.0001689500000000, -0.0002402600000000, -0.0036929500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0847555100000000 ] - [ -0.0114845400000000, -0.0005310600000000, -0.0056073400000000 ] - [ 0.0035108300000000, 0.0005550200000000, 0.0014730300000000 ] - [ -0.0102202100000000, -0.0006940100000000, -0.0006780800000000 ] - [ 0.0005492400000000, 0.0000773200000000, 0.0025072800000000 ] - [ -0.0002076600000000, -0.0005143100000000, 0.0025072800000000 ] - [ 0.0045090700000000, 0.0091979700000000, -0.0006780800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013091700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0072390800000000 ] - [ -0.0022360800000000, 0.0027629600000000, 0.0014730300000000 ] - [ 0.0062021800000000, -0.0096803800000000, -0.0056073400000000 ] - [ 0.0052823600000000, 0.0102114400000000, -0.0056073400000000 ] - [ -0.0012747600000000, -0.0033179800000000, 0.0014730300000000 ] - [ 0.0057111400000000, -0.0085039500000000, -0.0006780800000000 ] - [ -0.0003415800000000, 0.0004369900000000, 0.0025072800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012733600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013054400000000 ] - [ -0.0003616900000000, 0.0007832600000000, 0.0024635500000000 ] - [ 0.0002877700000000, 0.0002270800000000, 0.0016293100000000 ] - [ 0.0000167500000000, 0.0001331700000000, 0.0015160400000000 ] - [ -0.0005716500000000, 0.0012722000000000, 0.0012727400000000 ] - [ 0.0013875900000000, -0.0001410400000000, 0.0012727400000000 ] - [ 0.0001069500000000, -0.0000810900000000, 0.0015160400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050464300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012335100000000 ] - [ -0.0003405500000000, 0.0001356800000000, 0.0016293100000000 ] - [ -0.0004974800000000, -0.0007048700000000, 0.0024635500000000 ] - [ 0.0008591700000000, -0.0000784000000000, 0.0024635500000000 ] - [ 0.0000527700000000, -0.0003627600000000, 0.0016293100000000 ] - [ -0.0001237000000000, -0.0000520800000000, 0.0015160400000000 ] - [ -0.0008159400000000, -0.0011311600000000, 0.0012727400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002670500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013030400000000 ] - [ -0.0003551000000000, 0.0007625700000000, 0.0024410400000000 ] - [ 0.0001344900000000, 0.0000380400000000, 0.0017360200000000 ] - [ 0.0000104400000000, 0.0001013600000000, 0.0016139800000000 ] - [ 0.0006659200000000, 0.0000415400000000, 0.0026624600000000 ] - [ -0.0002969900000000, -0.0005974700000000, 0.0026624600000000 ] - [ 0.0000825500000000, -0.0000597200000000, 0.0016139800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013081500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011645800000000 ] - [ -0.0001001900000000, 0.0000974500000000, 0.0017360200000000 ] - [ -0.0004828600000000, -0.0006888100000000, 0.0024410400000000 ] - [ 0.0008379600000000, -0.0000737600000000, 0.0024410400000000 ] - [ -0.0000343000000000, -0.0001354900000000, 0.0017360200000000 ] - [ -0.0000930000000000, -0.0000416300000000, 0.0016139800000000 ] - [ -0.0003689300000000, 0.0005559400000000, 0.0026624600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011310100000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0023741700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030232600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0104614100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019369800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023004900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019970700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043350300000000 ] - [ -0.0207602200000000, -0.0036852600000000, -0.0300629700000000 ] - [ -0.0006179200000000, 0.0001201900000000, 0.0035172100000000 ] - [ 0.0004130500000000, 0.0004750400000000, 0.0035172100000000 ] - [ 0.0135716400000000, -0.0161362500000000, -0.0300629700000000 ] - [ 0.0071885800000000, 0.0198215100000000, -0.0300629700000000 ] - [ 0.0002048700000000, -0.0005952300000000, 0.0035172100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013924200000000 ] - [ -0.0001265600000000, 0.0003132100000000, 0.0037165300000000 ] - [ -0.0002899800000000, 0.0011339500000000, 0.0028803300000000 ] - [ 0.0011270100000000, -0.0003158400000000, 0.0028803300000000 ] - [ -0.0002079700000000, -0.0002662000000000, 0.0037165300000000 ] - [ 0.0003345200000000, -0.0000470000000000, 0.0037165300000000 ] - [ -0.0008370400000000, -0.0008181000000000, 0.0028803300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042994600000000 ] - [ -0.0001692900000000, 0.0002376500000000, 0.0036993500000000 ] - [ 0.0001512300000000, -0.0000013500000000, 0.0035211800000000 ] - [ -0.0000767800000000, -0.0001302900000000, 0.0035211800000000 ] - [ -0.0001211600000000, -0.0002654400000000, 0.0036993500000000 ] - [ 0.0002904600000000, 0.0000277900000000, 0.0036993500000000 ] - [ -0.0000744400000000, 0.0001316400000000, 0.0035211800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0830283300000000 ] - [ 0.0114158000000000, 0.0007530500000000, 0.0053135800000000 ] - [ -0.0033559100000000, -0.0004638300000000, -0.0013900000000000 ] - [ 0.0103429800000000, 0.0009156500000000, 0.0006407900000000 ] - [ -0.0007236500000000, 0.0000382500000000, -0.0022842500000000 ] - [ 0.0003949600000000, 0.0006075800000000, -0.0022842500000000 ] - [ -0.0043785100000000, -0.0094151100000000, 0.0006407900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011833700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0070645900000000 ] - [ 0.0020796500000000, -0.0026743900000000, -0.0013900000000000 ] - [ -0.0063600600000000, 0.0095098500000000, 0.0053135800000000 ] - [ -0.0050557400000000, -0.0102628900000000, 0.0053135800000000 ] - [ 0.0012762700000000, 0.0031382200000000, -0.0013900000000000 ] - [ -0.0059644700000000, 0.0084994600000000, 0.0006407900000000 ] - [ 0.0003287000000000, -0.0006458300000000, -0.0022842500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014803200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011222300000000 ] - [ 0.0003655900000000, -0.0005568200000000, -0.0026431300000000 ] - [ -0.0000558700000000, -0.0001497000000000, -0.0015155500000000 ] - [ 0.0000227900000000, 0.0001050700000000, -0.0016474500000000 ] - [ 0.0003606000000000, -0.0011341400000000, -0.0010518000000000 ] - [ -0.0011624900000000, 0.0002547800000000, -0.0010518000000000 ] - [ 0.0000796000000000, -0.0000722700000000, -0.0016474500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048251000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013822000000000 ] - [ 0.0001575800000000, 0.0000264700000000, -0.0015155500000000 ] - [ 0.0002994200000000, 0.0005950200000000, -0.0026431300000000 ] - [ -0.0006650100000000, -0.0000382000000000, -0.0026431300000000 ] - [ -0.0001017100000000, 0.0001232400000000, -0.0015155500000000 ] - [ -0.0001023900000000, -0.0000328000000000, -0.0016474500000000 ] - [ 0.0008018900000000, 0.0008793600000000, -0.0010518000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004419800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011245000000000 ] - [ 0.0003610100000000, -0.0005361400000000, -0.0026634500000000 ] - [ 0.0000911000000000, 0.0000470100000000, -0.0015867300000000 ] - [ 0.0000397700000000, 0.0001340200000000, -0.0017093200000000 ] - [ -0.0008514800000000, 0.0000747100000000, -0.0024536800000000 ] - [ 0.0004904400000000, 0.0007000400000000, -0.0024536800000000 ] - [ 0.0000961800000000, -0.0001014500000000, -0.0017093200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011433600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012981700000000 ] - [ -0.0000862600000000, 0.0000553900000000, -0.0015867300000000 ] - [ 0.0002838100000000, 0.0005807200000000, -0.0026634500000000 ] - [ -0.0006448200000000, -0.0000445700000000, -0.0026634500000000 ] - [ -0.0000048300000000, -0.0001024000000000, -0.0015867300000000 ] - [ -0.0001359500000000, -0.0000325700000000, -0.0017093200000000 ] - [ 0.0003610300000000, -0.0007747600000000, -0.0024536800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012997800000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000312632, 0.0000000000000000 ] forces: - [ 0.0000271600000000, -0.0000319400000000, 0.0008227400000000 ] - [ 0.0007760400000000, 0.0012266800000000, -0.0034350600000000 ] - [ 0.0093834900000000, -0.0031954300000000, 0.0011139800000000 ] - [ -0.0000011200000000, 0.0000005600000000, 0.0004429900000000 ] - [ 0.0000051800000000, 0.0000007300000000, 0.0008244100000000 ] - [ 0.0000568000000000, 0.0000196600000000, 0.0004447600000000 ] - [ -0.0002476600000000, 0.0000458900000000, 0.0013149000000000 ] - [ 0.0170193700000000, -0.0027931200000000, -0.0054101500000000 ] - [ 0.0005148800000000, -0.0002290700000000, -0.0007658500000000 ] - [ -0.0001388600000000, 0.0013610700000000, 0.0007200400000000 ] - [ -0.0048490600000000, 0.0027343400000000, -0.0027570600000000 ] - [ -0.0071684200000000, -0.0052470800000000, -0.0068060300000000 ] - [ -0.0007835000000000, -0.0009363500000000, 0.0014502900000000 ] - [ 0.0181239300000000, -0.0056847700000000, -0.0097647500000000 ] - [ -0.0002850000000000, 0.0000593000000000, 0.0011630600000000 ] - [ -0.0004868400000000, -0.0009914400000000, -0.0009551900000000 ] - [ -0.0007811900000000, -0.0002718900000000, 0.0023325100000000 ] - [ 0.0000754200000000, 0.0000559900000000, 0.0010105900000000 ] - [ 0.0001647300000000, -0.0000680200000000, 0.0010788600000000 ] - [ 0.0004582900000000, 0.0012326000000000, 0.0028188800000000 ] - [ -0.0000114700000000, 0.0000001300000000, 0.0012969700000000 ] - [ -0.0000851300000000, 0.0001074400000000, 0.0011831400000000 ] - [ -0.0000022700000000, -0.0000084800000000, 0.0010045400000000 ] - [ -0.0000062900000000, 0.0000085200000000, 0.0010051900000000 ] - [ -0.0000515700000000, -0.0001284500000000, 0.0011820900000000 ] - [ 0.0001399200000000, 0.0000168200000000, 0.0011848200000000 ] - [ 0.0000110900000000, 0.0000026000000000, 0.0010045200000000 ] - [ 0.0178361700000000, -0.0025567000000000, -0.0114682400000000 ] - [ -0.0788191600000000, 0.0236821000000000, 0.0312291700000000 ] - [ 0.0014733700000000, 0.0007251000000000, -0.0044209300000000 ] - [ 0.0021065800000000, 0.0013023300000000, 0.0051780400000000 ] - [ -0.0000149600000000, 0.0000408600000000, -0.0001349800000000 ] - [ 0.0002802000000000, 0.0001313800000000, -0.0007544700000000 ] - [ 0.0000914100000000, -0.0016914600000000, 0.0001413300000000 ] - [ -0.0000143500000000, 0.0000189900000000, -0.0002228500000000 ] - [ -0.0015179900000000, 0.0037307500000000, 0.0059149300000000 ] - [ 0.0003385700000000, 0.0003128000000000, 0.0000007600000000 ] - [ -0.0024524900000000, -0.0049870700000000, 0.0040346000000000 ] - [ 0.0160340400000000, -0.0057100400000000, 0.0058240100000000 ] - [ 0.0006043800000000, 0.0000406100000000, 0.0009961400000000 ] - [ 0.0006042400000000, 0.0023901500000000, -0.0029988100000000 ] - [ 0.0002672100000000, -0.0003300100000000, -0.0010131200000000 ] - [ -0.0001961900000000, -0.0000453200000000, -0.0004408300000000 ] - [ -0.0000379700000000, -0.0000002700000000, -0.0002660600000000 ] - [ 0.0001345200000000, -0.0000887200000000, -0.0008896200000000 ] - [ 0.0005607000000000, 0.0000868700000000, -0.0007770800000000 ] - [ 0.0000037800000000, 0.0002342500000000, -0.0002204000000000 ] - [ -0.0027145300000000, 0.0035365800000000, 0.0032991200000000 ] - [ 0.0082891000000000, 0.0028112500000000, -0.0072638800000000 ] - [ 0.0000467200000000, -0.0001443800000000, -0.0009033500000000 ] - [ 0.0002112400000000, -0.0004264500000000, 0.0017641700000000 ] - [ 0.0000241900000000, -0.0000240300000000, -0.0003890000000000 ] - [ -0.0003478000000000, -0.0001584000000000, -0.0002720500000000 ] - [ 0.0000096300000000, 0.0001237100000000, -0.0008637000000000 ] - [ -0.0001263400000000, -0.0000424100000000, -0.0008519700000000 ] - [ -0.0001562800000000, -0.0000172800000000, -0.0003668000000000 ] - [ -0.0000651400000000, -0.0000524800000000, -0.0010069200000000 ] - [ 0.0051108200000000, -0.0107256900000000, -0.0064207100000000 ] - [ 0.0005051000000000, 0.0005628100000000, -0.0008953000000000 ] - [ -0.0000001700000000, 0.0000010100000000, -0.0002738700000000 ] - [ 0.0001354700000000, -0.0000947100000000, -0.0008909800000000 ] - [ 0.0001063500000000, 0.0000428500000000, -0.0004280600000000 ] - [ 0.0000293200000000, 0.0001218900000000, -0.0005502400000000 ] - [ -0.0003223500000000, 0.0000624600000000, -0.0006678600000000 ] - [ 0.0002162500000000, 0.0002484300000000, -0.0006674100000000 ] - [ 0.0000916900000000, -0.0000867400000000, -0.0005501400000000 ] - [ -0.0000002300000000, -0.0000008900000000, -0.0002881300000000 ] - [ -0.0000000800000000, 0.0000007800000000, -0.0004369700000000 ] - [ -0.0000914000000000, 0.0000698300000000, -0.0004274400000000 ] - [ 0.0000392600000000, 0.0001393300000000, -0.0008853600000000 ] - [ -0.0001030200000000, -0.0000603600000000, -0.0008833900000000 ] - [ -0.0000151400000000, -0.0001131700000000, -0.0004264900000000 ] - [ -0.0001204600000000, -0.0000345800000000, -0.0005514200000000 ] - [ 0.0001092100000000, -0.0003114500000000, -0.0006682800000000 ] - [ -0.0000014100000000, -0.0000008300000000, -0.0004503500000000 ]- atom: 29 displacement: [ -0.0100000000000000, -0.0000000000312632, 0.0000000000000000 ] forces: - [ -0.0000272200000000, 0.0000319000000000, -0.0004470300000000 ] - [ -0.0007746000000000, -0.0012992600000000, 0.0031215400000000 ] - [ -0.0086651800000000, 0.0030312600000000, -0.0003153200000000 ] - [ 0.0000003000000000, -0.0000001500000000, -0.0008294300000000 ] - [ -0.0000042400000000, -0.0000009100000000, -0.0004620300000000 ] - [ -0.0000563200000000, -0.0000200600000000, -0.0008426500000000 ] - [ 0.0002498300000000, -0.0000457600000000, -0.0013403900000000 ] - [ -0.0172625200000000, 0.0029501200000000, 0.0056898300000000 ] - [ -0.0006859000000000, 0.0001995800000000, 0.0006005800000000 ] - [ 0.0001931500000000, -0.0012542700000000, -0.0008901200000000 ] - [ 0.0047734700000000, -0.0028042800000000, 0.0029842300000000 ] - [ 0.0073228200000000, 0.0052134400000000, 0.0071118600000000 ] - [ 0.0009016700000000, 0.0008583400000000, -0.0016235100000000 ] - [ -0.0181960300000000, 0.0062232400000000, 0.0102992500000000 ] - [ 0.0001886400000000, 0.0000429700000000, -0.0010319000000000 ] - [ 0.0003571000000000, 0.0009576200000000, 0.0007477200000000 ] - [ 0.0008202800000000, 0.0004182600000000, -0.0025795400000000 ] - [ -0.0001215000000000, -0.0001897600000000, -0.0008792300000000 ] - [ -0.0000261800000000, 0.0000951600000000, -0.0009465400000000 ] - [ -0.0003581800000000, -0.0013336300000000, -0.0030302500000000 ] - [ 0.0000112800000000, -0.0000001000000000, -0.0013203100000000 ] - [ -0.0000097700000000, -0.0000034600000000, -0.0009986300000000 ] - [ -0.0001375400000000, -0.0000175000000000, -0.0011762700000000 ] - [ 0.0000523400000000, 0.0001284300000000, -0.0011757000000000 ] - [ 0.0000068700000000, -0.0000072300000000, -0.0009986300000000 ] - [ -0.0000010600000000, 0.0000084200000000, -0.0009993600000000 ] - [ 0.0000872100000000, -0.0001094700000000, -0.0011763600000000 ] - [ -0.0176348400000000, 0.0024900400000000, 0.0114335000000000 ] - [ 0.0782297700000000, -0.0238575100000000, -0.0324449100000000 ] - [ -0.0012524700000000, -0.0006528800000000, 0.0046591400000000 ] - [ -0.0020350000000000, -0.0010729600000000, -0.0053464800000000 ] - [ -0.0001628800000000, 0.0000758200000000, 0.0003542500000000 ] - [ -0.0000940900000000, -0.0000342600000000, 0.0009804200000000 ] - [ 0.0000773000000000, 0.0015887500000000, -0.0002759400000000 ] - [ 0.0000178500000000, -0.0000146200000000, 0.0003503600000000 ] - [ 0.0015712400000000, -0.0036681000000000, -0.0060503600000000 ] - [ -0.0005246400000000, -0.0001717600000000, 0.0001016700000000 ] - [ 0.0022849000000000, 0.0048024500000000, -0.0042931700000000 ] - [ -0.0160273500000000, 0.0057463800000000, -0.0061217500000000 ] - [ -0.0006414600000000, -0.0002709500000000, -0.0009037500000000 ] - [ -0.0008502700000000, -0.0025106100000000, 0.0028863300000000 ] - [ -0.0002826600000000, 0.0001172700000000, 0.0012390200000000 ] - [ 0.0001997700000000, 0.0000380100000000, 0.0002296600000000 ] - [ 0.0000408100000000, 0.0000020200000000, 0.0004494900000000 ] - [ -0.0001308900000000, 0.0003151600000000, 0.0007054100000000 ] - [ -0.0003339900000000, -0.0000108200000000, 0.0008947500000000 ] - [ 0.0000355900000000, 0.0000013700000000, 0.0000876200000000 ] - [ 0.0025143700000000, -0.0034133000000000, -0.0030892400000000 ] - [ -0.0080364500000000, -0.0026828700000000, 0.0076093500000000 ] - [ 0.0001414200000000, -0.0000077500000000, 0.0007763400000000 ] - [ -0.0002226900000000, 0.0004277600000000, -0.0016009500000000 ] - [ -0.0000243400000000, 0.0000255500000000, 0.0002380300000000 ] - [ 0.0001707200000000, 0.0003201100000000, 0.0003876400000000 ] - [ -0.0002067000000000, -0.0002331900000000, 0.0006788200000000 ] - [ 0.0003205600000000, -0.0000746200000000, 0.0006679300000000 ] - [ 0.0001047800000000, -0.0002219900000000, 0.0004803100000000 ] - [ -0.0001593400000000, -0.0000298000000000, 0.0008707200000000 ] - [ -0.0051453300000000, 0.0104575700000000, 0.0066301400000000 ] - [ -0.0005044700000000, -0.0005709000000000, 0.0007228800000000 ] - [ 0.0000010300000000, 0.0000020400000000, 0.0004529200000000 ] - [ -0.0001299300000000, 0.0003216100000000, 0.0006655300000000 ] - [ 0.0001184500000000, 0.0000400800000000, 0.0005772700000000 ] - [ 0.0000199600000000, 0.0001131900000000, 0.0004540800000000 ] - [ 0.0001364400000000, 0.0000543400000000, 0.0008798400000000 ] - [ -0.0000230100000000, -0.0001463800000000, 0.0008801000000000 ] - [ 0.0000872600000000, -0.0000745500000000, 0.0004539200000000 ] - [ -0.0000001600000000, -0.0000008700000000, 0.0004528800000000 ] - [ 0.0000015800000000, -0.0000004200000000, 0.0003023800000000 ] - [ -0.0000959900000000, 0.0000824400000000, 0.0005769800000000 ] - [ -0.0002385500000000, -0.0002468600000000, 0.0006590300000000 ] - [ 0.0002952100000000, -0.0000582600000000, 0.0006564700000000 ] - [ -0.0000245600000000, -0.0001228100000000, 0.0005749200000000 ] - [ -0.0001078800000000, -0.0000374800000000, 0.0004543000000000 ] - [ -0.0001166400000000, 0.0000923100000000, 0.0008803500000000 ] - [ -0.0000011400000000, -0.0000006700000000, 0.0002799400000000 ]- atom: 29 displacement: [ -0.0050000000138256, 0.0086602540298622, 0.0000000000000000 ] forces: - [ -0.0000553800000000, -0.0000205700000000, -0.0011695300000000 ] - [ 0.0003114600000000, 0.0057965600000000, 0.0037129800000000 ] - [ -0.0066289500000000, 0.0029913700000000, 0.0030434600000000 ] - [ -0.0000005700000000, -0.0000007300000000, -0.0015218200000000 ] - [ -0.0000035200000000, 0.0000036800000000, -0.0011527800000000 ] - [ -0.0000319500000000, -0.0000015700000000, -0.0015352300000000 ] - [ 0.0002038700000000, 0.0000716400000000, -0.0027534400000000 ] - [ -0.0100022200000000, 0.0216056500000000, 0.0114439100000000 ] - [ -0.0024518000000000, 0.0001025100000000, -0.0012712900000000 ] - [ 0.0012777600000000, -0.0026991400000000, -0.0016881100000000 ] - [ -0.0021188200000000, -0.0066251700000000, 0.0106189800000000 ] - [ 0.0063505100000000, 0.0003340800000000, 0.0106387400000000 ] - [ 0.0009596700000000, 0.0023501700000000, -0.0008563700000000 ] - [ -0.0149157400000000, 0.0253615800000000, 0.0203877300000000 ] - [ 0.0001269900000000, 0.0001270900000000, -0.0021118300000000 ] - [ -0.0004563900000000, 0.0002959300000000, -0.0017902000000000 ] - [ -0.0000734900000000, 0.0004040400000000, -0.0016323900000000 ] - [ 0.0000831300000000, -0.0001581700000000, -0.0019781100000000 ] - [ -0.0002347000000000, -0.0000419400000000, -0.0021582500000000 ] - [ 0.0011078300000000, -0.0014976000000000, -0.0057814900000000 ] - [ 0.0000074600000000, -0.0000102700000000, -0.0027282900000000 ] - [ 0.0000282500000000, -0.0000668800000000, -0.0021766300000000 ] - [ -0.0002095400000000, -0.0000218500000000, -0.0023530600000000 ] - [ 0.0000853200000000, 0.0001939300000000, -0.0023524500000000 ] - [ 0.0000403300000000, 0.0000561200000000, -0.0021745300000000 ] - [ -0.0000717500000000, 0.0000061000000000, -0.0021759400000000 ] - [ 0.0001268700000000, -0.0001701000000000, -0.0023535600000000 ] - [ -0.0151268900000000, -0.0007888600000000, 0.0052244900000000 ] - [ 0.0604971400000000, -0.1006798900000000, -0.0680183200000000 ] - [ -0.0012622600000000, -0.0007061100000000, 0.0116270800000000 ] - [ 0.0008820900000000, -0.0017812100000000, -0.0019803100000000 ] - [ 0.0002748000000000, 0.0000413200000000, 0.0013883400000000 ] - [ -0.0003407200000000, -0.0001178700000000, 0.0018626400000000 ] - [ -0.0011733300000000, 0.0023724500000000, -0.0006861400000000 ] - [ 0.0003901700000000, 0.0004915300000000, 0.0008323100000000 ] - [ 0.0074635800000000, 0.0108751400000000, 0.0046236700000000 ] - [ -0.0006626000000000, 0.0002632600000000, -0.0011404000000000 ] - [ 0.0044035800000000, 0.0211527800000000, -0.0102967200000000 ] - [ -0.0205167700000000, 0.0055154700000000, -0.0101750000000000 ] - [ -0.0000031900000000, -0.0004611100000000, -0.0011338300000000 ] - [ 0.0015597300000000, -0.0002590700000000, -0.0022235700000000 ] - [ -0.0003393300000000, -0.0000305100000000, 0.0015999500000000 ] - [ 0.0001293800000000, -0.0003506400000000, 0.0005336700000000 ] - [ 0.0000222800000000, -0.0000341000000000, 0.0008346200000000 ] - [ -0.0002456200000000, 0.0005198200000000, 0.0015395800000000 ] - [ -0.0001282800000000, -0.0002109800000000, 0.0012477000000000 ] - [ -0.0000103000000000, 0.0001138600000000, 0.0008971700000000 ] - [ 0.0087692200000000, 0.0024029800000000, 0.0043807200000000 ] - [ -0.0061139300000000, -0.0065948900000000, 0.0040616300000000 ] - [ 0.0001240700000000, -0.0000406100000000, 0.0008924000000000 ] - [ 0.0004397200000000, 0.0004723500000000, -0.0007480000000000 ] - [ 0.0000123200000000, 0.0000400000000000, 0.0006408000000000 ] - [ -0.0001112800000000, 0.0002719200000000, 0.0007510400000000 ] - [ -0.0003455100000000, -0.0004278500000000, 0.0014933700000000 ] - [ 0.0005826700000000, -0.0000646300000000, 0.0015218300000000 ] - [ 0.0002938400000000, 0.0000915600000000, 0.0013190500000000 ] - [ -0.0002916900000000, -0.0000648900000000, 0.0018284800000000 ] - [ -0.0118113900000000, 0.0196856300000000, 0.0126779000000000 ] - [ -0.0007549200000000, -0.0000713800000000, -0.0005492200000000 ] - [ 0.0000005300000000, 0.0000021200000000, 0.0008532300000000 ] - [ -0.0002391000000000, 0.0005233400000000, 0.0014933000000000 ] - [ 0.0001257800000000, 0.0000386900000000, 0.0011182500000000 ] - [ 0.0000148700000000, 0.0001080600000000, 0.0009958300000000 ] - [ 0.0003846400000000, 0.0000498800000000, 0.0017145900000000 ] - [ -0.0001510200000000, -0.0003575900000000, 0.0017140800000000 ] - [ 0.0000852200000000, -0.0000677500000000, 0.0009954200000000 ] - [ -0.0000002400000000, -0.0000010500000000, 0.0008524600000000 ] - [ 0.0000017500000000, 0.0000001600000000, 0.0006993000000000 ] - [ -0.0000983000000000, 0.0000890900000000, 0.0011187400000000 ] - [ -0.0003609000000000, -0.0004634700000000, 0.0014907100000000 ] - [ 0.0005429500000000, -0.0000754300000000, 0.0014916200000000 ] - [ -0.0000293400000000, -0.0001283500000000, 0.0011178400000000 ] - [ -0.0001010900000000, -0.0000396600000000, 0.0009966200000000 ] - [ -0.0002356800000000, 0.0003108600000000, 0.0017146000000000 ] - [ -0.0000012500000000, -0.0000007800000000, 0.0006760000000000 ]- atom: 29 displacement: [ 0.0050000000138256, -0.0086602540298622, 0.0000000000000000 ] forces: - [ 0.0000559700000000, 0.0000201300000000, 0.0015333400000000 ] - [ -0.0004285400000000, -0.0060302600000000, -0.0038901000000000 ] - [ 0.0069219700000000, -0.0030096900000000, -0.0024315700000000 ] - [ 0.0000000100000000, 0.0000009100000000, 0.0011321500000000 ] - [ 0.0000041900000000, -0.0000041500000000, 0.0015031200000000 ] - [ 0.0000326000000000, 0.0000015300000000, 0.0011338300000000 ] - [ -0.0002042300000000, -0.0000731800000000, 0.0027127000000000 ] - [ 0.0099291300000000, -0.0215510400000000, -0.0119375400000000 ] - [ 0.0022853600000000, -0.0001330000000000, 0.0010720200000000 ] - [ -0.0012230500000000, 0.0028183500000000, 0.0015142300000000 ] - [ 0.0020312200000000, 0.0064674000000000, -0.0103019500000000 ] - [ -0.0061730100000000, -0.0002843600000000, -0.0103305700000000 ] - [ -0.0008480300000000, -0.0024418600000000, 0.0006677900000000 ] - [ 0.0136853600000000, -0.0233329900000000, -0.0180847800000000 ] - [ -0.0002183500000000, -0.0000199100000000, 0.0022255800000000 ] - [ 0.0003179700000000, -0.0003147600000000, 0.0015667900000000 ] - [ 0.0001215300000000, -0.0002704100000000, 0.0014092300000000 ] - [ -0.0001315200000000, 0.0000254400000000, 0.0020926400000000 ] - [ 0.0003700500000000, 0.0000620600000000, 0.0022719500000000 ] - [ -0.0010063600000000, 0.0013733600000000, 0.0055093500000000 ] - [ -0.0000074300000000, 0.0000099600000000, 0.0026892200000000 ] - [ -0.0001180700000000, 0.0001724800000000, 0.0023428200000000 ] - [ 0.0000690400000000, 0.0000007300000000, 0.0021734400000000 ] - [ -0.0000344600000000, -0.0000589800000000, 0.0021736800000000 ] - [ -0.0000886400000000, -0.0001885000000000, 0.0023397100000000 ] - [ 0.0002093800000000, 0.0000136500000000, 0.0023428900000000 ] - [ -0.0000324400000000, 0.0000600000000000, 0.0021740500000000 ] - [ 0.0151274700000000, 0.0008624800000000, -0.0051123900000000 ] - [ -0.0592128700000000, 0.0987273100000000, 0.0658393800000000 ] - [ 0.0014935900000000, 0.0007748400000000, -0.0114742900000000 ] - [ -0.0007794200000000, 0.0020269100000000, 0.0019304500000000 ] - [ -0.0004476900000000, 0.0000747300000000, -0.0011654100000000 ] - [ 0.0005281600000000, 0.0002146500000000, -0.0016448300000000 ] - [ 0.0013395200000000, -0.0024664100000000, 0.0005479500000000 ] - [ -0.0003894600000000, -0.0004888000000000, -0.0007032700000000 ] - [ -0.0075183900000000, -0.0108389700000000, -0.0048456100000000 ] - [ 0.0004733700000000, -0.0001157600000000, 0.0012377100000000 ] - [ -0.0044950300000000, -0.0210071700000000, 0.0099331200000000 ] - [ 0.0204441400000000, -0.0056059600000000, 0.0098147100000000 ] - [ -0.0000284300000000, 0.0002159500000000, 0.0012320000000000 ] - [ -0.0018130800000000, 0.0001102200000000, 0.0021560400000000 ] - [ 0.0003245800000000, -0.0001793000000000, -0.0013757000000000 ] - [ -0.0001257600000000, 0.0003416600000000, -0.0007405600000000 ] - [ -0.0000193100000000, 0.0000349100000000, -0.0006461700000000 ] - [ 0.0002461900000000, -0.0002891500000000, -0.0017018600000000 ] - [ 0.0003579400000000, 0.0002834400000000, -0.0011244600000000 ] - [ 0.0000490200000000, 0.0001255500000000, -0.0010219200000000 ] - [ -0.0088884600000000, -0.0023238700000000, -0.0041461400000000 ] - [ 0.0063135300000000, 0.0066196500000000, -0.0038263000000000 ] - [ 0.0000674500000000, -0.0001132300000000, -0.0010182600000000 ] - [ -0.0004365800000000, -0.0004666300000000, 0.0008911800000000 ] - [ -0.0000119400000000, -0.0000382700000000, -0.0007855200000000 ] - [ -0.0000728600000000, -0.0001067300000000, -0.0006331900000000 ] - [ 0.0001458200000000, 0.0003137800000000, -0.0016567200000000 ] - [ -0.0003828500000000, -0.0000521600000000, -0.0016840400000000 ] - [ -0.0003387300000000, -0.0003297500000000, -0.0011958900000000 ] - [ 0.0000625300000000, -0.0000209100000000, -0.0019470300000000 ] - [ 0.0116649300000000, -0.0196743900000000, -0.0123347700000000 ] - [ 0.0007448100000000, 0.0000670900000000, 0.0003813700000000 ] - [ 0.0000002500000000, 0.0000006600000000, -0.0006694600000000 ] - [ 0.0002419400000000, -0.0002920700000000, -0.0016975400000000 ] - [ 0.0001024800000000, 0.0000470700000000, -0.0009645100000000 ] - [ 0.0000336000000000, 0.0001309700000000, -0.0010847800000000 ] - [ -0.0005703700000000, 0.0000663100000000, -0.0015061100000000 ] - [ 0.0003438400000000, 0.0004595900000000, -0.0015049200000000 ] - [ 0.0000979700000000, -0.0000947600000000, -0.0010848500000000 ] - [ 0.0000000500000000, -0.0000008600000000, -0.0006860800000000 ] - [ -0.0000001900000000, 0.0000003500000000, -0.0008272500000000 ] - [ -0.0000932800000000, 0.0000644100000000, -0.0009648300000000 ] - [ 0.0001594700000000, 0.0003511600000000, -0.0016957000000000 ] - [ -0.0003450600000000, -0.0000428500000000, -0.0016969300000000 ] - [ -0.0000094800000000, -0.0001121200000000, -0.0009650800000000 ] - [ -0.0001303300000000, -0.0000358500000000, -0.0010866200000000 ] - [ 0.0002285900000000, -0.0005298300000000, -0.0015060200000000 ] - [ -0.0000013300000000, -0.0000007900000000, -0.0008429100000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000468200000000, -0.0000250500000000, -0.0042625200000000 ] - [ -0.0024033700000000, -0.0032195900000000, 0.0195321300000000 ] - [ 0.0050926700000000, 0.0001589300000000, 0.0201566000000000 ] - [ -0.0000006100000000, -0.0000004400000000, -0.0046512100000000 ] - [ -0.0000003700000000, -0.0000004000000000, -0.0042802600000000 ] - [ -0.0000756500000000, 0.0000516900000000, -0.0046771300000000 ] - [ 0.0002505100000000, -0.0000803000000000, -0.0091296600000000 ] - [ -0.0074502800000000, 0.0211358200000000, 0.0756908400000000 ] - [ -0.0050922100000000, -0.0004513900000000, -0.0076288600000000 ] - [ 0.0020531500000000, -0.0043546300000000, -0.0056171300000000 ] - [ -0.0041628200000000, -0.0045822100000000, 0.0231715900000000 ] - [ 0.0052528100000000, 0.0024223000000000, 0.0231851900000000 ] - [ 0.0025956900000000, 0.0036788800000000, -0.0061998200000000 ] - [ -0.0012362700000000, 0.0019305000000000, 0.0421372700000000 ] - [ 0.0002544100000000, -0.0003091700000000, -0.0074639600000000 ] - [ -0.0015079900000000, 0.0000413300000000, -0.0089021100000000 ] - [ 0.0005595300000000, 0.0013581600000000, -0.0090468900000000 ] - [ 0.0001461300000000, 0.0003140900000000, -0.0074686400000000 ] - [ -0.0003982100000000, -0.0000325200000000, -0.0074391100000000 ] - [ 0.0003034400000000, -0.0000760200000000, -0.0071080300000000 ] - [ 0.0000036900000000, 0.0000015100000000, -0.0090879100000000 ] - [ 0.0002116500000000, -0.0003377200000000, -0.0074942100000000 ] - [ -0.0005369100000000, -0.0000414500000000, -0.0076683400000000 ] - [ 0.0002324900000000, 0.0004870100000000, -0.0076679100000000 ] - [ 0.0001854200000000, 0.0003529900000000, -0.0074960800000000 ] - [ -0.0003997200000000, -0.0000178100000000, -0.0074959500000000 ] - [ 0.0003069200000000, -0.0004438800000000, -0.0076692200000000 ] - [ -0.0187206900000000, 0.0013080100000000, -0.0052811900000000 ] - [ 0.0316326500000000, -0.0583314100000000, -0.1760664000000000 ] - [ -0.0015560800000000, -0.0026973800000000, 0.0211380500000000 ] - [ 0.0104314200000000, 0.0012251800000000, 0.0061248200000000 ] - [ 0.0016536900000000, 0.0000505100000000, 0.0053345400000000 ] - [ -0.0009277900000000, -0.0008248000000000, 0.0053329900000000 ] - [ -0.0032506000000000, 0.0078238600000000, -0.0023199400000000 ] - [ 0.0005019200000000, 0.0009316700000000, 0.0023473000000000 ] - [ 0.0075505300000000, 0.0150491900000000, -0.0065452800000000 ] - [ -0.0004427300000000, 0.0003632700000000, -0.0015349800000000 ] - [ 0.0039194200000000, 0.0090914300000000, -0.0264790700000000 ] - [ -0.0099500700000000, 0.0009327900000000, -0.0264791100000000 ] - [ 0.0001438600000000, -0.0011198400000000, -0.0014896900000000 ] - [ -0.0043678600000000, -0.0079729000000000, 0.0044714300000000 ] - [ -0.0011280300000000, 0.0009530700000000, 0.0057119700000000 ] - [ 0.0003985900000000, -0.0008461400000000, 0.0022847300000000 ] - [ 0.0000033300000000, 0.0000118800000000, 0.0026332500000000 ] - [ -0.0007740800000000, 0.0015078500000000, 0.0052943900000000 ] - [ 0.0000708600000000, 0.0001340400000000, 0.0036229000000000 ] - [ -0.0000417200000000, 0.0001840100000000, 0.0034526400000000 ] - [ 0.0038899700000000, 0.0064362400000000, 0.0106199700000000 ] - [ -0.0074316100000000, -0.0005713200000000, 0.0106213100000000 ] - [ 0.0000616900000000, 0.0000161500000000, 0.0035834200000000 ] - [ -0.0001313600000000, -0.0005227700000000, 0.0011452800000000 ] - [ -0.0000078200000000, 0.0000123600000000, 0.0024577200000000 ] - [ 0.0000314900000000, -0.0000377200000000, 0.0035775400000000 ] - [ -0.0009258100000000, -0.0014186200000000, 0.0052989300000000 ] - [ 0.0016908000000000, -0.0000896900000000, 0.0052893100000000 ] - [ -0.0002000400000000, 0.0000019500000000, 0.0035739100000000 ] - [ -0.0001507400000000, -0.0000429900000000, 0.0036385700000000 ] - [ -0.0065350900000000, 0.0105636300000000, 0.0085696600000000 ] - [ 0.0004933500000000, -0.0001100300000000, 0.0010724000000000 ] - [ 0.0000013200000000, 0.0000019400000000, 0.0026319300000000 ] - [ -0.0007920500000000, 0.0015263400000000, 0.0052734700000000 ] - [ 0.0001574900000000, 0.0000323500000000, 0.0035687900000000 ] - [ -0.0000069600000000, 0.0000848100000000, 0.0034436600000000 ] - [ 0.0015048300000000, 0.0000260200000000, 0.0054849800000000 ] - [ -0.0007310000000000, -0.0013171500000000, 0.0054853900000000 ] - [ 0.0000757400000000, -0.0000376800000000, 0.0034435200000000 ] - [ -0.0000001700000000, -0.0000010000000000, 0.0026596800000000 ] - [ 0.0000011900000000, -0.0000008600000000, 0.0025083800000000 ] - [ -0.0001088700000000, 0.0001201000000000, 0.0035681500000000 ] - [ -0.0009454100000000, -0.0014170000000000, 0.0052678600000000 ] - [ 0.0016721200000000, -0.0000812400000000, 0.0052778100000000 ] - [ -0.0000503800000000, -0.0001526000000000, 0.0035692600000000 ] - [ -0.0000701600000000, -0.0000463400000000, 0.0034457100000000 ] - [ -0.0007751400000000, 0.0012909000000000, 0.0054857100000000 ] - [ -0.0000013100000000, -0.0000007300000000, 0.0024656700000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000481300000000, 0.0000255200000000, 0.0046708100000000 ] - [ 0.0023279500000000, 0.0030369900000000, -0.0198551200000000 ] - [ -0.0048668500000000, -0.0001947600000000, -0.0196954500000000 ] - [ -0.0000001000000000, 0.0000007200000000, 0.0042954700000000 ] - [ 0.0000012600000000, 0.0000002600000000, 0.0046754900000000 ] - [ 0.0000774900000000, -0.0000526100000000, 0.0043110600000000 ] - [ -0.0002542500000000, 0.0000798300000000, 0.0091695000000000 ] - [ 0.0084214700000000, -0.0230595700000000, -0.0813049100000000 ] - [ 0.0050020300000000, 0.0004218800000000, 0.0074915300000000 ] - [ -0.0020340100000000, 0.0045484500000000, 0.0054804900000000 ] - [ 0.0041290600000000, 0.0044676800000000, -0.0232663600000000 ] - [ -0.0051169600000000, -0.0023910700000000, -0.0232833000000000 ] - [ -0.0025184600000000, -0.0038282100000000, 0.0060436400000000 ] - [ 0.0003650300000000, -0.0004681900000000, -0.0412896700000000 ] - [ -0.0003529600000000, 0.0004161800000000, 0.0076476300000000 ] - [ 0.0013651500000000, -0.0000600100000000, 0.0087195000000000 ] - [ -0.0005163200000000, -0.0012175300000000, 0.0088635000000000 ] - [ -0.0001930900000000, -0.0004513600000000, 0.0076530700000000 ] - [ 0.0005398400000000, 0.0000579300000000, 0.0076244000000000 ] - [ -0.0002126500000000, -0.0000212400000000, 0.0069621400000000 ] - [ -0.0000038400000000, -0.0000016800000000, 0.0091290600000000 ] - [ -0.0003083300000000, 0.0004445900000000, 0.0077308500000000 ] - [ 0.0004002900000000, 0.0000157000000000, 0.0075522200000000 ] - [ -0.0001876900000000, -0.0003530500000000, 0.0075530100000000 ] - [ -0.0002317900000000, -0.0004918000000000, 0.0077316900000000 ] - [ 0.0005421500000000, 0.0000430200000000, 0.0077336200000000 ] - [ -0.0002104300000000, 0.0003395600000000, 0.0075530300000000 ] - [ 0.0188602200000000, -0.0012945700000000, 0.0056437200000000 ] - [ -0.0320800100000000, 0.0594722600000000, 0.1806988100000000 ] - [ 0.0017955500000000, 0.0028378200000000, -0.0213171500000000 ] - [ -0.0105529800000000, -0.0009962500000000, -0.0062821500000000 ] - [ -0.0018419000000000, 0.0000657200000000, -0.0051475400000000 ] - [ 0.0011244100000000, 0.0009253800000000, -0.0051491700000000 ] - [ 0.0034956100000000, -0.0081013300000000, 0.0022491400000000 ] - [ -0.0005091100000000, -0.0009442100000000, -0.0022339600000000 ] - [ -0.0076249800000000, -0.0151552100000000, 0.0065767100000000 ] - [ 0.0002618300000000, -0.0002210600000000, 0.0016815200000000 ] - [ -0.0041123200000000, -0.0093395400000000, 0.0263675700000000 ] - [ 0.0102675400000000, -0.0011233400000000, 0.0263676000000000 ] - [ -0.0001799800000000, 0.0008914300000000, 0.0016364200000000 ] - [ 0.0042035300000000, 0.0079829800000000, -0.0046042100000000 ] - [ 0.0011241800000000, -0.0011692600000000, -0.0055276700000000 ] - [ -0.0004005600000000, 0.0008505400000000, -0.0025094500000000 ] - [ -0.0000006400000000, -0.0000104500000000, -0.0024686200000000 ] - [ 0.0007827700000000, -0.0012910800000000, -0.0055148500000000 ] - [ 0.0001577200000000, -0.0000598600000000, -0.0035294500000000 ] - [ 0.0000809300000000, 0.0000533800000000, -0.0036074300000000 ] - [ -0.0039870000000000, -0.0061910800000000, -0.0103028800000000 ] - [ 0.0074736800000000, 0.0006564800000000, -0.0103013000000000 ] - [ 0.0001260100000000, -0.0001686600000000, -0.0037383500000000 ] - [ 0.0001260500000000, 0.0005120000000000, -0.0010182000000000 ] - [ 0.0000079700000000, -0.0000108500000000, -0.0026276300000000 ] - [ -0.0002100600000000, 0.0001971500000000, -0.0034874800000000 ] - [ 0.0007343300000000, 0.0013183400000000, -0.0055204300000000 ] - [ -0.0015072700000000, -0.0000269100000000, -0.0055096400000000 ] - [ 0.0001480100000000, -0.0002363300000000, -0.0034820800000000 ] - [ -0.0000745300000000, -0.0000407000000000, -0.0037961900000000 ] - [ 0.0065160100000000, -0.0107688700000000, -0.0083093400000000 ] - [ -0.0004831700000000, 0.0001065000000000, -0.0012558300000000 ] - [ -0.0000005500000000, 0.0000009300000000, -0.0024715800000000 ] - [ 0.0008030900000000, -0.0013090300000000, -0.0055352600000000 ] - [ 0.0000676100000000, 0.0000510800000000, -0.0034434300000000 ] - [ 0.0000564500000000, 0.0001510700000000, -0.0035655600000000 ] - [ -0.0017027100000000, 0.0000907800000000, -0.0053132100000000 ] - [ 0.0009303400000000, 0.0014294400000000, -0.0053128900000000 ] - [ 0.0001039800000000, -0.0001241900000000, -0.0035655100000000 ] - [ -0.0000002000000000, -0.0000008900000000, -0.0025133200000000 ] - [ 0.0000003600000000, 0.0000012900000000, -0.0026612600000000 ] - [ -0.0000790400000000, 0.0000320200000000, -0.0034425600000000 ] - [ 0.0007522100000000, 0.0013184600000000, -0.0055305200000000 ] - [ -0.0014898800000000, -0.0000370600000000, -0.0055410600000000 ] - [ 0.0000109700000000, -0.0000839400000000, -0.0034448300000000 ] - [ -0.0001590700000000, -0.0000262500000000, -0.0035686600000000 ] - [ 0.0007736800000000, -0.0015205300000000, -0.0053140100000000 ] - [ -0.0000012000000000, -0.0000008200000000, -0.0026537200000000 ]- atom: 30 displacement: [ 0.0100000000000000, 0.0000000000312632, 0.0000000000000000 ] forces: - [ 0.0006864500000000, -0.0005514600000000, -0.0009049000000000 ] - [ -0.0000743100000000, -0.0002209400000000, -0.0000479900000000 ] - [ 0.0001196000000000, -0.0001127500000000, -0.0002024300000000 ] - [ -0.0000002800000000, 0.0000002900000000, -0.0002213800000000 ] - [ 0.0000004800000000, -0.0000000300000000, 0.0001537600000000 ] - [ 0.0005054600000000, 0.0007555200000000, -0.0009165300000000 ] - [ -0.0046620600000000, -0.0006844100000000, 0.0010780000000000 ] - [ 0.0155618900000000, 0.0000278400000000, -0.0023293800000000 ] - [ -0.0116986100000000, -0.0003293200000000, -0.0106373200000000 ] - [ 0.0093080300000000, 0.0051300200000000, 0.0021267100000000 ] - [ -0.0052551400000000, -0.0028658400000000, -0.0021133400000000 ] - [ -0.0030077100000000, 0.0026156200000000, -0.0028706800000000 ] - [ 0.0077682300000000, -0.0116859500000000, 0.0034435500000000 ] - [ -0.0000891800000000, 0.0008414000000000, 0.0000606900000000 ] - [ -0.0000513500000000, 0.0000475100000000, 0.0000186700000000 ] - [ -0.0000782800000000, -0.0000485200000000, -0.0001872800000000 ] - [ -0.0000113700000000, 0.0000699300000000, -0.0001242600000000 ] - [ -0.0000176100000000, -0.0000607500000000, 0.0000170600000000 ] - [ 0.0000661700000000, 0.0000120200000000, 0.0000181200000000 ] - [ 0.0000701100000000, -0.0000355300000000, -0.0001295400000000 ] - [ -0.0000002700000000, -0.0000002500000000, -0.0000675700000000 ] - [ -0.0000901000000000, 0.0000506500000000, 0.0000580900000000 ] - [ -0.0000743900000000, -0.0000114500000000, -0.0001339500000000 ] - [ 0.0000254300000000, 0.0000683800000000, -0.0001317500000000 ] - [ -0.0000039800000000, -0.0000891100000000, 0.0000581900000000 ] - [ 0.0001567400000000, 0.0000405400000000, 0.0001629800000000 ] - [ 0.0000496000000000, -0.0000545200000000, -0.0001351900000000 ] - [ 0.0026832400000000, 0.0002530000000000, 0.0035678700000000 ] - [ 0.0013805100000000, -0.0007330600000000, -0.0018511200000000 ] - [ -0.0666128300000000, 0.0058216500000000, -0.0004237800000000 ] - [ 0.0156454100000000, -0.0029060000000000, -0.0131228400000000 ] - [ 0.0026251000000000, 0.0001291100000000, 0.0086001200000000 ] - [ 0.0009088300000000, -0.0018557400000000, -0.0060893200000000 ] - [ -0.0009028700000000, -0.0066288100000000, 0.0059326300000000 ] - [ 0.0111992100000000, 0.0259429600000000, 0.0096438400000000 ] - [ -0.0000803300000000, 0.0007929200000000, -0.0006840600000000 ] - [ 0.0096849900000000, 0.0005504700000000, 0.0002846100000000 ] - [ 0.0000617500000000, -0.0004808300000000, 0.0006942200000000 ] - [ 0.0005461800000000, -0.0003096300000000, 0.0003370800000000 ] - [ 0.0073610100000000, 0.0007753800000000, 0.0004047700000000 ] - [ -0.0049108600000000, 0.0049881300000000, 0.0044165600000000 ] - [ 0.0007049300000000, 0.0022577300000000, -0.0041672800000000 ] - [ 0.0093599100000000, -0.0214546800000000, 0.0057053500000000 ] - [ 0.0000007600000000, 0.0000007400000000, 0.0001073900000000 ] - [ -0.0000024200000000, 0.0001218900000000, -0.0000591900000000 ] - [ 0.0001237500000000, 0.0000395800000000, 0.0000736000000000 ] - [ 0.0000191400000000, 0.0001202700000000, -0.0000376000000000 ] - [ -0.0000799000000000, 0.0000896800000000, 0.0002105100000000 ] - [ 0.0001753900000000, -0.0000116400000000, 0.0000891100000000 ] - [ 0.0000942800000000, -0.0000776600000000, -0.0000495600000000 ] - [ 0.0000041900000000, 0.0000009900000000, 0.0001730200000000 ] - [ 0.0000005600000000, 0.0000002900000000, -0.0000577300000000 ] - [ -0.0000984600000000, 0.0000770900000000, 0.0000796200000000 ] - [ -0.0001037600000000, -0.0000632300000000, -0.0000593500000000 ] - [ 0.0001069900000000, -0.0000584600000000, -0.0000584200000000 ] - [ -0.0000249500000000, -0.0001172100000000, 0.0000802600000000 ] - [ -0.0001109100000000, -0.0000420700000000, -0.0000540500000000 ] - [ 0.0000458700000000, -0.0002949900000000, 0.0000756800000000 ] - [ 0.0000104300000000, 0.0000105200000000, -0.0000986100000000 ] - [ -0.0000062500000000, -0.0000243800000000, 0.0002554500000000 ] - [ 0.0004498000000000, 0.0000889900000000, -0.0001686300000000 ] - [ 0.0001217700000000, 0.0000447300000000, 0.0000984400000000 ] - [ 0.0000280100000000, 0.0001037200000000, -0.0000311800000000 ] - [ -0.0000831100000000, 0.0000581700000000, 0.0001383300000000 ] - [ 0.0000915200000000, 0.0000430400000000, 0.0001386600000000 ] - [ 0.0000945000000000, -0.0000657900000000, -0.0000338600000000 ] - [ 0.0000007000000000, -0.0000000700000000, 0.0000998900000000 ] - [ -0.0000169600000000, 0.0000231100000000, 0.0000137800000000 ] - [ -0.0000911600000000, 0.0000774900000000, 0.0000901100000000 ] - [ 0.0002627100000000, 0.0001318300000000, -0.0001417600000000 ] - [ 0.0002653600000000, -0.0000705800000000, -0.0002872300000000 ] - [ -0.0000178000000000, -0.0001208000000000, 0.0000905000000000 ] - [ -0.0001089100000000, -0.0000344000000000, -0.0000371900000000 ] - [ -0.0000082300000000, -0.0001010600000000, 0.0001383500000000 ] - [ -0.0000006200000000, -0.0000013000000000, -0.0000693200000000 ]- atom: 30 displacement: [ -0.0100000000000000, -0.0000000000312632, 0.0000000000000000 ] forces: - [ -0.0006955500000000, 0.0005582000000000, 0.0012915000000000 ] - [ 0.0000713100000000, 0.0002128200000000, -0.0003321300000000 ] - [ -0.0001088000000000, 0.0001113000000000, 0.0005856900000000 ] - [ -0.0000004100000000, 0.0000001400000000, -0.0001413600000000 ] - [ 0.0000002100000000, -0.0000001800000000, 0.0002246900000000 ] - [ -0.0005150700000000, -0.0007629000000000, 0.0005346600000000 ] - [ 0.0047262600000000, 0.0006869300000000, -0.0010597700000000 ] - [ -0.0156852700000000, 0.0001821600000000, 0.0024202600000000 ] - [ 0.0099161700000000, 0.0003481800000000, 0.0102555700000000 ] - [ -0.0091276200000000, -0.0052316700000000, -0.0024192700000000 ] - [ 0.0052134200000000, 0.0028159500000000, 0.0021861900000000 ] - [ 0.0031782200000000, -0.0026562900000000, 0.0029514500000000 ] - [ -0.0074955400000000, 0.0117851000000000, -0.0037019800000000 ] - [ 0.0000637900000000, -0.0008093200000000, -0.0000416300000000 ] - [ -0.0000423700000000, 0.0000612700000000, 0.0001420600000000 ] - [ -0.0000595700000000, 0.0000288100000000, 0.0000021000000000 ] - [ 0.0000591900000000, 0.0000625800000000, -0.0000603000000000 ] - [ -0.0000324700000000, -0.0000731300000000, 0.0001432300000000 ] - [ 0.0000731000000000, 0.0000087500000000, 0.0001429700000000 ] - [ 0.0000201100000000, -0.0000712800000000, -0.0000552200000000 ] - [ 0.0000001900000000, 0.0000002900000000, 0.0000844700000000 ] - [ -0.0000013200000000, 0.0000580600000000, 0.0001554900000000 ] - [ -0.0000631000000000, -0.0000092600000000, 0.0000011200000000 ] - [ 0.0000239400000000, 0.0000642800000000, -0.0000002600000000 ] - [ -0.0000458700000000, -0.0000459400000000, 0.0001541500000000 ] - [ -0.0000170100000000, -0.0000204800000000, 0.0000500600000000 ] - [ 0.0000430000000000, -0.0000528800000000, 0.0000025600000000 ] - [ -0.0027066900000000, -0.0002548600000000, -0.0032972000000000 ] - [ -0.0013464600000000, 0.0008728000000000, 0.0015117400000000 ] - [ 0.0684529600000000, -0.0057012000000000, 0.0011964700000000 ] - [ -0.0157971700000000, 0.0031969600000000, 0.0132862000000000 ] - [ -0.0028211600000000, -0.0000168400000000, -0.0085767000000000 ] - [ -0.0007541500000000, 0.0019523200000000, 0.0063140000000000 ] - [ 0.0010427600000000, 0.0065446300000000, -0.0060528300000000 ] - [ -0.0112222900000000, -0.0262070200000000, -0.0096419600000000 ] - [ 0.0000945800000000, -0.0007826100000000, 0.0005766400000000 ] - [ -0.0098109500000000, -0.0005452900000000, -0.0001038700000000 ] - [ -0.0002550700000000, 0.0003654500000000, -0.0008732900000000 ] - [ -0.0003509900000000, 0.0001962300000000, -0.0005089200000000 ] - [ -0.0073657600000000, -0.0008823300000000, -0.0002227300000000 ] - [ 0.0046368300000000, -0.0052372700000000, -0.0045934100000000 ] - [ -0.0007483200000000, -0.0024751500000000, 0.0043920100000000 ] - [ -0.0093976900000000, 0.0216811000000000, -0.0059718500000000 ] - [ 0.0000018700000000, 0.0000007000000000, 0.0000656100000000 ] - [ 0.0000079400000000, 0.0001001600000000, -0.0001368300000000 ] - [ 0.0001077600000000, 0.0000357100000000, 0.0000247400000000 ] - [ 0.0000193100000000, 0.0001199900000000, -0.0001066700000000 ] - [ -0.0001136200000000, 0.0000254200000000, 0.0000060400000000 ] - [ 0.0000269300000000, 0.0001190800000000, 0.0001285800000000 ] - [ 0.0000970200000000, -0.0000758700000000, -0.0000957700000000 ] - [ -0.0000057500000000, -0.0000016500000000, -0.0000379500000000 ] - [ -0.0000003000000000, 0.0000014600000000, -0.0001023000000000 ] - [ -0.0000846700000000, 0.0000851200000000, 0.0000185200000000 ] - [ -0.0000908400000000, -0.0000422100000000, -0.0001371800000000 ] - [ 0.0000825100000000, -0.0000578800000000, -0.0001373700000000 ] - [ -0.0000241000000000, -0.0001216200000000, 0.0000172000000000 ] - [ -0.0001168900000000, -0.0000437100000000, -0.0000914100000000 ] - [ -0.0000469400000000, 0.0000612900000000, 0.0001396100000000 ] - [ -0.0000111200000000, -0.0000132700000000, -0.0000785100000000 ] - [ 0.0000071200000000, 0.0000277300000000, -0.0000869400000000 ] - [ -0.0004466100000000, 0.0001319200000000, -0.0000698200000000 ] - [ 0.0001058700000000, 0.0000411900000000, 0.0000333300000000 ] - [ 0.0000208800000000, 0.0001354600000000, -0.0000795700000000 ] - [ -0.0001124000000000, 0.0000584400000000, 0.0000371400000000 ] - [ 0.0001062300000000, 0.0000675100000000, 0.0000374800000000 ] - [ 0.0000884500000000, -0.0000967900000000, -0.0000770000000000 ] - [ -0.0000010400000000, -0.0000015900000000, 0.0000503500000000 ] - [ 0.0000186700000000, -0.0000227700000000, -0.0001565500000000 ] - [ -0.0001003800000000, 0.0000759500000000, 0.0000420700000000 ] - [ -0.0004631500000000, -0.0002347900000000, -0.0000972900000000 ] - [ -0.0000824100000000, -0.0000472000000000, 0.0000494400000000 ] - [ -0.0000206500000000, -0.0001193700000000, 0.0000408700000000 ] - [ -0.0001226700000000, -0.0000406500000000, -0.0000741000000000 ] - [ 0.0000057000000000, -0.0001261700000000, 0.0000372900000000 ] - [ -0.0000020600000000, -0.0000000300000000, -0.0001135900000000 ]- atom: 30 displacement: [ -0.0050000000138256, 0.0086602540298622, 0.0000000000000000 ] forces: - [ -0.0009647500000000, 0.0001208700000000, -0.0001378500000000 ] - [ -0.0001392500000000, -0.0000369000000000, -0.0003968500000000 ] - [ 0.0000657700000000, 0.0000763000000000, 0.0001732300000000 ] - [ -0.0000004200000000, 0.0000003000000000, -0.0001543900000000 ] - [ 0.0000003900000000, 0.0000000200000000, 0.0002209700000000 ] - [ 0.0003730100000000, -0.0008227000000000, 0.0009789400000000 ] - [ 0.0025554600000000, 0.0043892000000000, -0.0002300900000000 ] - [ -0.0092457500000000, 0.0150004700000000, -0.0010028600000000 ] - [ 0.0078685400000000, 0.0128068000000000, 0.0062306100000000 ] - [ 0.0032747200000000, 0.0178881500000000, -0.0011295500000000 ] - [ 0.0085371000000000, -0.0022801300000000, 0.0011486700000000 ] - [ -0.0050721600000000, -0.0053639600000000, 0.0004759100000000 ] - [ -0.0172192500000000, 0.0036517400000000, 0.0034382700000000 ] - [ 0.0000664800000000, 0.0001834000000000, -0.0001078100000000 ] - [ -0.0000499500000000, 0.0000576200000000, 0.0001333700000000 ] - [ -0.0000601100000000, -0.0000010400000000, -0.0000304500000000 ] - [ 0.0000230300000000, 0.0000559100000000, -0.0000284000000000 ] - [ -0.0000241500000000, -0.0000722400000000, 0.0001335700000000 ] - [ 0.0000715600000000, 0.0000124700000000, 0.0001329200000000 ] - [ 0.0000469000000000, -0.0000660400000000, -0.0000852200000000 ] - [ -0.0000003000000000, -0.0000002200000000, 0.0000678100000000 ] - [ -0.0000771300000000, -0.0000118500000000, 0.0000837600000000 ] - [ -0.0000651500000000, -0.0000183900000000, -0.0000207500000000 ] - [ 0.0000203900000000, 0.0000646600000000, -0.0000174600000000 ] - [ -0.0000008400000000, -0.0001493500000000, 0.0002487700000000 ] - [ 0.0000405100000000, 0.0000841600000000, 0.0001023800000000 ] - [ 0.0000470600000000, -0.0000442700000000, -0.0000164600000000 ] - [ -0.0024663800000000, -0.0004208800000000, -0.0011663600000000 ] - [ -0.0000537900000000, 0.0000581100000000, -0.0017617900000000 ] - [ 0.0385566900000000, -0.1414012800000000, -0.0134198000000000 ] - [ -0.0101699900000000, -0.0011854800000000, 0.0085696400000000 ] - [ -0.0015523200000000, -0.0007258500000000, -0.0050878100000000 ] - [ -0.0027928800000000, 0.0008043700000000, 0.0105084500000000 ] - [ -0.0053827200000000, 0.0147939700000000, -0.0147143200000000 ] - [ 0.0242661500000000, 0.0155093600000000, 0.0069464600000000 ] - [ 0.0023122300000000, 0.0014243100000000, -0.0001063100000000 ] - [ -0.0102658000000000, 0.0026342200000000, -0.0003087300000000 ] - [ -0.0007306000000000, 0.0002965100000000, 0.0000731500000000 ] - [ 0.0002151500000000, 0.0003577700000000, -0.0001671300000000 ] - [ 0.0028184400000000, 0.0043222100000000, 0.0003017400000000 ] - [ 0.0067843100000000, 0.0175517600000000, 0.0162494200000000 ] - [ 0.0017577400000000, -0.0002601200000000, -0.0046456300000000 ] - [ -0.0328199200000000, 0.0414672900000000, -0.0105386900000000 ] - [ 0.0000015300000000, 0.0000003800000000, 0.0000693200000000 ] - [ 0.0000084200000000, 0.0001007400000000, -0.0001393400000000 ] - [ 0.0001120400000000, 0.0000311900000000, 0.0000284000000000 ] - [ 0.0000202000000000, 0.0001164700000000, -0.0000968500000000 ] - [ -0.0001426500000000, -0.0000119500000000, 0.0000469600000000 ] - [ 0.0001473100000000, 0.0000611100000000, 0.0000498800000000 ] - [ 0.0000933800000000, -0.0000766800000000, -0.0000981000000000 ] - [ 0.0000067800000000, 0.0000069500000000, 0.0000329500000000 ] - [ 0.0000003500000000, 0.0000010200000000, -0.0000984600000000 ] - [ -0.0000890400000000, 0.0000826200000000, 0.0000245300000000 ] - [ -0.0000912600000000, -0.0000419400000000, -0.0001397100000000 ] - [ 0.0000831600000000, -0.0000580400000000, -0.0001394900000000 ] - [ -0.0000213000000000, -0.0001163300000000, 0.0000282200000000 ] - [ -0.0001133700000000, -0.0000414100000000, -0.0000909800000000 ] - [ -0.0000333300000000, -0.0000579000000000, 0.0001278600000000 ] - [ -0.0000126000000000, -0.0000030400000000, -0.0000928800000000 ] - [ -0.0000161300000000, 0.0000339800000000, 0.0001599500000000 ] - [ -0.0001742700000000, -0.0000994600000000, -0.0000241600000000 ] - [ 0.0001104200000000, 0.0000368800000000, 0.0000465000000000 ] - [ 0.0000267500000000, 0.0001342400000000, -0.0000706100000000 ] - [ -0.0001067300000000, 0.0000589900000000, 0.0000597300000000 ] - [ 0.0001040400000000, 0.0000632200000000, 0.0000589800000000 ] - [ 0.0000844500000000, -0.0000799000000000, -0.0000800000000000 ] - [ 0.0000001700000000, -0.0000015500000000, 0.0000561200000000 ] - [ 0.0000325100000000, 0.0000095200000000, -0.0002347300000000 ] - [ -0.0000974000000000, 0.0000738200000000, 0.0000392500000000 ] - [ -0.0002833300000000, -0.0003049100000000, -0.0003031800000000 ] - [ -0.0000616800000000, -0.0003582600000000, -0.0000888300000000 ] - [ -0.0000217800000000, -0.0001250700000000, 0.0000499200000000 ] - [ -0.0001155200000000, -0.0000621200000000, -0.0000761200000000 ] - [ 0.0000029300000000, -0.0001221300000000, 0.0000592500000000 ] - [ -0.0000021200000000, -0.0000016700000000, -0.0001076800000000 ]- atom: 30 displacement: [ 0.0050000000138256, -0.0086602540298622, 0.0000000000000000 ] forces: - [ 0.0009776900000000, -0.0001204600000000, 0.0005336800000000 ] - [ 0.0001348900000000, 0.0000239900000000, 0.0000167800000000 ] - [ -0.0000529600000000, -0.0000799700000000, 0.0002228700000000 ] - [ -0.0000004900000000, 0.0000002500000000, -0.0002057700000000 ] - [ 0.0000005300000000, -0.0000000600000000, 0.0001690500000000 ] - [ -0.0003820900000000, 0.0008418000000000, -0.0013380800000000 ] - [ -0.0025804500000000, -0.0044523200000000, 0.0002499600000000 ] - [ 0.0091322100000000, -0.0148452800000000, 0.0012420900000000 ] - [ -0.0086715500000000, -0.0127215500000000, -0.0066865600000000 ] - [ -0.0024087500000000, -0.0208415200000000, -0.0000793600000000 ] - [ -0.0086573300000000, 0.0021100500000000, -0.0010916900000000 ] - [ 0.0052723400000000, 0.0054854300000000, -0.0003926200000000 ] - [ 0.0175820800000000, -0.0025813800000000, -0.0040018700000000 ] - [ -0.0000977100000000, -0.0001298300000000, 0.0001382400000000 ] - [ -0.0000487500000000, 0.0000494200000000, 0.0000456600000000 ] - [ -0.0000773300000000, -0.0000231400000000, -0.0001486600000000 ] - [ 0.0000215100000000, 0.0000784300000000, -0.0001497300000000 ] - [ -0.0000219200000000, -0.0000645700000000, 0.0000446500000000 ] - [ 0.0000685800000000, 0.0000132500000000, 0.0000464400000000 ] - [ 0.0000470600000000, -0.0000380000000000, -0.0000934600000000 ] - [ 0.0000001400000000, 0.0000003300000000, -0.0000362100000000 ] - [ -0.0000205100000000, 0.0001179800000000, 0.0001474300000000 ] - [ -0.0000717200000000, -0.0000073900000000, -0.0001052600000000 ] - [ 0.0000241700000000, 0.0000698400000000, -0.0001073900000000 ] - [ -0.0000435900000000, 0.0000113200000000, -0.0000200700000000 ] - [ 0.0001011300000000, -0.0000575100000000, 0.0001296300000000 ] - [ 0.0000496800000000, -0.0000599800000000, -0.0001096600000000 ] - [ 0.0024134600000000, 0.0004252000000000, 0.0013838700000000 ] - [ 0.0001158300000000, 0.0000451100000000, 0.0013547000000000 ] - [ -0.0389474800000000, 0.1433073700000000, 0.0151371500000000 ] - [ 0.0102528100000000, 0.0013193000000000, -0.0086261900000000 ] - [ 0.0013828400000000, 0.0008515900000000, 0.0053292600000000 ] - [ 0.0030093200000000, -0.0006274500000000, -0.0104772200000000 ] - [ 0.0056354500000000, -0.0151506600000000, 0.0149567700000000 ] - [ -0.0243091800000000, -0.0152561200000000, -0.0068389100000000 ] - [ -0.0022899100000000, -0.0013701700000000, -0.0000004500000000 ] - [ 0.0102365200000000, -0.0025342900000000, 0.0004930900000000 ] - [ 0.0005416700000000, -0.0004077300000000, -0.0002497300000000 ] - [ -0.0000254000000000, -0.0004863200000000, -0.0000124400000000 ] - [ -0.0029574400000000, -0.0046951300000000, -0.0001174000000000 ] - [ -0.0068449000000000, -0.0176441300000000, -0.0161669000000000 ] - [ -0.0017593700000000, 0.0000271600000000, 0.0048862300000000 ] - [ 0.0327067800000000, -0.0413334700000000, 0.0100277200000000 ] - [ 0.0000010600000000, 0.0000012000000000, 0.0000986200000000 ] - [ -0.0000000700000000, 0.0001170100000000, -0.0000776500000000 ] - [ 0.0001161900000000, 0.0000408900000000, 0.0000657700000000 ] - [ 0.0000191800000000, 0.0001194200000000, -0.0000542200000000 ] - [ -0.0000505300000000, 0.0001259800000000, 0.0001738300000000 ] - [ 0.0000555900000000, 0.0000449500000000, 0.0001714800000000 ] - [ 0.0000935000000000, -0.0000756200000000, -0.0000543600000000 ] - [ -0.0000081200000000, -0.0000075900000000, 0.0000997600000000 ] - [ -0.0000000200000000, 0.0000007600000000, -0.0000683800000000 ] - [ -0.0000899300000000, 0.0000781900000000, 0.0000693500000000 ] - [ -0.0001008600000000, -0.0000584900000000, -0.0000776000000000 ] - [ 0.0001012100000000, -0.0000584900000000, -0.0000773700000000 ] - [ -0.0000289000000000, -0.0001178300000000, 0.0000650500000000 ] - [ -0.0001111300000000, -0.0000412500000000, -0.0000617000000000 ] - [ 0.0000334900000000, -0.0001789000000000, 0.0000907400000000 ] - [ 0.0000119600000000, 0.0000006200000000, -0.0000871200000000 ] - [ 0.0000171900000000, -0.0000309800000000, 0.0000053500000000 ] - [ 0.0001885600000000, 0.0003226300000000, -0.0002350200000000 ] - [ 0.0001140200000000, 0.0000462700000000, 0.0000814200000000 ] - [ 0.0000229600000000, 0.0001009300000000, -0.0000469100000000 ] - [ -0.0000888500000000, 0.0000581200000000, 0.0001195300000000 ] - [ 0.0000942100000000, 0.0000467900000000, 0.0001212400000000 ] - [ 0.0000947300000000, -0.0000814300000000, -0.0000372600000000 ] - [ -0.0000006800000000, -0.0000001100000000, 0.0000926200000000 ] - [ -0.0000316100000000, -0.0000091200000000, 0.0000822900000000 ] - [ -0.0000898400000000, 0.0000783200000000, 0.0000889500000000 ] - [ 0.0000893200000000, 0.0002116600000000, 0.0000456900000000 ] - [ 0.0002462600000000, 0.0002420000000000, -0.0001708200000000 ] - [ -0.0000174400000000, -0.0001106600000000, 0.0000775000000000 ] - [ -0.0001131300000000, -0.0000096900000000, -0.0000420700000000 ] - [ -0.0000057400000000, -0.0001053000000000, 0.0001200900000000 ] - [ -0.0000004400000000, 0.0000003000000000, -0.0000784500000000 ]- atom: 30 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0007086400000000, -0.0000200600000000, -0.0029219100000000 ] - [ 0.0004273200000000, 0.0011769300000000, -0.0024046400000000 ] - [ -0.0013108900000000, 0.0002512000000000, -0.0022623800000000 ] - [ -0.0000008000000000, 0.0000001500000000, -0.0031051000000000 ] - [ 0.0000003900000000, 0.0000001200000000, -0.0027300600000000 ] - [ -0.0005938900000000, -0.0001154700000000, -0.0032681100000000 ] - [ 0.0036050000000000, 0.0005404000000000, -0.0065648600000000 ] - [ -0.0009013800000000, -0.0130584900000000, 0.0417072200000000 ] - [ -0.0097155000000000, -0.0003174800000000, 0.0309338300000000 ] - [ 0.0020465700000000, 0.0025124700000000, 0.0307820500000000 ] - [ 0.0014387900000000, -0.0004869200000000, 0.0137899800000000 ] - [ -0.0006354500000000, -0.0012201300000000, 0.0138631700000000 ] - [ 0.0046463700000000, 0.0064611000000000, 0.0291865000000000 ] - [ 0.0030404500000000, -0.0049303800000000, -0.0058704000000000 ] - [ 0.0001221200000000, -0.0001955200000000, -0.0048784700000000 ] - [ -0.0004350200000000, -0.0000434200000000, -0.0051269200000000 ] - [ 0.0001664400000000, 0.0003750000000000, -0.0050806100000000 ] - [ 0.0001171300000000, 0.0001978000000000, -0.0048807400000000 ] - [ -0.0002426700000000, -0.0000073300000000, -0.0048787200000000 ] - [ 0.0002264200000000, -0.0002563700000000, -0.0050417500000000 ] - [ 0.0000008600000000, -0.0000004900000000, -0.0059330700000000 ] - [ 0.0001438500000000, -0.0002269600000000, -0.0048933200000000 ] - [ -0.0003737200000000, -0.0000329200000000, -0.0050348200000000 ] - [ 0.0001588600000000, 0.0003421100000000, -0.0050357800000000 ] - [ 0.0001056100000000, 0.0002349300000000, -0.0048876300000000 ] - [ -0.0002825400000000, -0.0000176300000000, -0.0049049500000000 ] - [ 0.0002200100000000, -0.0003093300000000, -0.0050417600000000 ] - [ 0.0063853400000000, 0.0009967600000000, 0.0015436400000000 ] - [ -0.0045732700000000, 0.0109227200000000, 0.0213172700000000 ] - [ -0.0004286900000000, -0.0167861800000000, -0.1340811900000000 ] - [ -0.0148949500000000, 0.0017726500000000, -0.0059403600000000 ] - [ -0.0007057900000000, 0.0001743700000000, -0.0021469200000000 ] - [ -0.0031825900000000, 0.0041821000000000, 0.0062730000000000 ] - [ 0.0047380000000000, -0.0127373300000000, -0.0059281600000000 ] - [ 0.0106343900000000, 0.0143161500000000, -0.0015769000000000 ] - [ -0.0029193300000000, -0.0038898300000000, -0.0005856700000000 ] - [ -0.0006383300000000, 0.0001438800000000, -0.0130925700000000 ] - [ 0.0001417600000000, 0.0011922400000000, -0.0016932600000000 ] - [ -0.0011093800000000, 0.0006917600000000, -0.0017361800000000 ] - [ -0.0004408300000000, -0.0001193200000000, -0.0130927100000000 ] - [ 0.0044234000000000, 0.0213590700000000, -0.0020231400000000 ] - [ -0.0029294300000000, -0.0043046600000000, 0.0046229100000000 ] - [ 0.0060163700000000, -0.0100882500000000, -0.0007253900000000 ] - [ 0.0000015000000000, 0.0000006300000000, 0.0017561100000000 ] - [ -0.0005018900000000, 0.0010261200000000, 0.0034193000000000 ] - [ 0.0001460400000000, 0.0000342000000000, 0.0023326500000000 ] - [ -0.0000024600000000, 0.0001028500000000, 0.0022100200000000 ] - [ 0.0008656500000000, 0.0004799700000000, 0.0037971300000000 ] - [ -0.0007120200000000, -0.0005931600000000, 0.0036651900000000 ] - [ 0.0000793600000000, -0.0000431000000000, 0.0022092900000000 ] - [ 0.0000007300000000, -0.0000275900000000, 0.0017222600000000 ] - [ 0.0000008200000000, 0.0000029100000000, 0.0016050900000000 ] - [ -0.0000996100000000, 0.0001021500000000, 0.0023355300000000 ] - [ -0.0006394100000000, -0.0009460400000000, 0.0034201800000000 ] - [ 0.0011399600000000, -0.0000794200000000, 0.0034186800000000 ] - [ -0.0000502300000000, -0.0001294300000000, 0.0023359700000000 ] - [ -0.0000926000000000, -0.0000471100000000, 0.0022462700000000 ] - [ -0.0009475400000000, 0.0015359800000000, 0.0038526600000000 ] - [ 0.0000233700000000, 0.0000012500000000, 0.0015015000000000 ] - [ 0.0000009500000000, 0.0000099000000000, 0.0016658600000000 ] - [ -0.0008317300000000, 0.0010004000000000, 0.0034668900000000 ] - [ 0.0001358400000000, 0.0000334600000000, 0.0023493600000000 ] - [ 0.0000032400000000, 0.0001039600000000, 0.0022322200000000 ] - [ 0.0009497600000000, 0.0000372800000000, 0.0036181500000000 ] - [ -0.0004433500000000, -0.0008419500000000, 0.0036187200000000 ] - [ 0.0000762200000000, -0.0000591000000000, 0.0022323500000000 ] - [ -0.0000014000000000, -0.0000015900000000, 0.0017622300000000 ] - [ 0.0000099800000000, -0.0000062900000000, 0.0015656300000000 ] - [ -0.0001058300000000, 0.0001044700000000, 0.0023532800000000 ] - [ -0.0009320600000000, -0.0010241000000000, 0.0034188300000000 ] - [ 0.0007897300000000, -0.0000776900000000, 0.0034236700000000 ] - [ -0.0000422000000000, -0.0001393600000000, 0.0023521100000000 ] - [ -0.0000946000000000, -0.0000445100000000, 0.0022614100000000 ] - [ -0.0005075800000000, 0.0008056100000000, 0.0036207600000000 ] - [ -0.0000010400000000, -0.0000001700000000, 0.0015795700000000 ]- atom: 30 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0007120300000000, 0.0000246200000000, 0.0032779500000000 ] - [ -0.0004195300000000, -0.0011590400000000, 0.0020047400000000 ] - [ 0.0012902700000000, -0.0002478000000000, 0.0026335800000000 ] - [ -0.0000000800000000, 0.0000003800000000, 0.0027071500000000 ] - [ 0.0000003500000000, -0.0000001100000000, 0.0030820500000000 ] - [ 0.0005959900000000, 0.0001134100000000, 0.0028513500000000 ] - [ -0.0036301500000000, -0.0005487500000000, 0.0065216300000000 ] - [ 0.0003522500000000, 0.0126598800000000, -0.0375997500000000 ] - [ 0.0093299900000000, 0.0002922800000000, -0.0310875100000000 ] - [ -0.0018637400000000, -0.0025916500000000, -0.0306867700000000 ] - [ -0.0014679900000000, 0.0003866800000000, -0.0134458900000000 ] - [ 0.0007777000000000, 0.0012495300000000, -0.0135170400000000 ] - [ -0.0044215900000000, -0.0062930300000000, -0.0292879000000000 ] - [ -0.0029972500000000, 0.0048553700000000, 0.0058295800000000 ] - [ -0.0002184300000000, 0.0002994800000000, 0.0049927600000000 ] - [ 0.0002921300000000, 0.0000188400000000, 0.0048817000000000 ] - [ -0.0001204800000000, -0.0002365300000000, 0.0048368700000000 ] - [ -0.0001615700000000, -0.0003312000000000, 0.0049942100000000 ] - [ 0.0003786400000000, 0.0000326500000000, 0.0049934500000000 ] - [ -0.0001305200000000, 0.0001502400000000, 0.0047998900000000 ] - [ -0.0000010500000000, 0.0000006300000000, 0.0058874800000000 ] - [ -0.0002387200000000, 0.0003304900000000, 0.0050605200000000 ] - [ 0.0002333600000000, 0.0000071800000000, 0.0048449600000000 ] - [ -0.0001123500000000, -0.0002042600000000, 0.0048463600000000 ] - [ -0.0001499000000000, -0.0003696700000000, 0.0050532200000000 ] - [ 0.0004204700000000, 0.0000429500000000, 0.0050720900000000 ] - [ -0.0001213300000000, 0.0002017300000000, 0.0048510100000000 ] - [ -0.0062434800000000, -0.0009738200000000, -0.0013183000000000 ] - [ 0.0045079100000000, -0.0105101400000000, -0.0211369900000000 ] - [ 0.0011784600000000, 0.0170903100000000, 0.1297440100000000 ] - [ 0.0147740300000000, -0.0015145800000000, 0.0057097800000000 ] - [ 0.0005263800000000, -0.0000553300000000, 0.0024187400000000 ] - [ 0.0034326800000000, -0.0041514700000000, -0.0061377800000000 ] - [ -0.0044719100000000, 0.0124370900000000, 0.0057211200000000 ] - [ -0.0106516000000000, -0.0143422900000000, 0.0018220400000000 ] - [ 0.0028398700000000, 0.0037885600000000, 0.0004407100000000 ] - [ 0.0004076900000000, 0.0000245600000000, 0.0131065300000000 ] - [ -0.0003259400000000, -0.0012715600000000, 0.0014353200000000 ] - [ 0.0012702900000000, -0.0007987400000000, 0.0014827100000000 ] - [ 0.0003606400000000, -0.0001346000000000, 0.0131062300000000 ] - [ -0.0045886600000000, -0.0212746800000000, 0.0017777200000000 ] - [ 0.0029562400000000, 0.0041491500000000, -0.0044565200000000 ] - [ -0.0060787800000000, 0.0101502700000000, 0.0005936400000000 ] - [ 0.0000010200000000, 0.0000009700000000, -0.0015665100000000 ] - [ 0.0005034600000000, -0.0007962400000000, -0.0035901700000000 ] - [ 0.0000825500000000, 0.0000380100000000, -0.0022090500000000 ] - [ 0.0000414700000000, 0.0001330000000000, -0.0023312200000000 ] - [ -0.0010472900000000, -0.0003555400000000, -0.0035266300000000 ] - [ 0.0009009900000000, 0.0006939500000000, -0.0033969000000000 ] - [ 0.0001072400000000, -0.0001086600000000, -0.0023318800000000 ] - [ -0.0000022200000000, 0.0000260500000000, -0.0015690200000000 ] - [ -0.0000005400000000, -0.0000010100000000, -0.0017496700000000 ] - [ -0.0000795700000000, 0.0000587700000000, -0.0022121200000000 ] - [ 0.0004400400000000, 0.0008337400000000, -0.0035912600000000 ] - [ -0.0009418000000000, -0.0000373400000000, -0.0035893200000000 ] - [ -0.0000004400000000, -0.0001048000000000, -0.0022132400000000 ] - [ -0.0001318300000000, -0.0000356700000000, -0.0023683200000000 ] - [ 0.0009304300000000, -0.0017419200000000, -0.0035839000000000 ] - [ -0.0000236600000000, -0.0000035400000000, -0.0016620500000000 ] - [ 0.0000000600000000, -0.0000067500000000, -0.0014788400000000 ] - [ 0.0008401200000000, -0.0007715100000000, -0.0036826100000000 ] - [ 0.0000888900000000, 0.0000496400000000, -0.0021920000000000 ] - [ 0.0000461800000000, 0.0001307400000000, -0.0023196700000000 ] - [ -0.0011320300000000, 0.0000795400000000, -0.0033933300000000 ] - [ 0.0006345600000000, 0.0009404700000000, -0.0033929400000000 ] - [ 0.0001025200000000, -0.0001018800000000, -0.0023195800000000 ] - [ 0.0000009200000000, -0.0000000300000000, -0.0015918000000000 ] - [ -0.0000085800000000, 0.0000066700000000, -0.0016920200000000 ] - [ -0.0000815500000000, 0.0000479300000000, -0.0021956400000000 ] - [ 0.0007340100000000, 0.0009161100000000, -0.0036341600000000 ] - [ -0.0005932500000000, -0.0000411700000000, -0.0036377500000000 ] - [ 0.0000026500000000, -0.0000967100000000, -0.0021953200000000 ] - [ -0.0001333600000000, -0.0000273500000000, -0.0023500600000000 ] - [ 0.0004983200000000, -0.0010213000000000, -0.0033959600000000 ] - [ -0.0000016400000000, -0.0000011800000000, -0.0017437600000000 ]- atom: 35 displacement: [ 0.0100000000000000, 0.0000000000312632, 0.0000000000000000 ] forces: - [ 0.0058488500000000, 0.0013061200000000, 0.0001808200000000 ] - [ 0.0001138100000000, 0.0000091300000000, -0.0001900600000000 ] - [ -0.0000305000000000, 0.0000592600000000, 0.0001854100000000 ] - [ -0.0000005100000000, 0.0000000200000000, -0.0001855200000000 ] - [ 0.0000001700000000, -0.0000003100000000, 0.0001802500000000 ] - [ -0.0010578300000000, 0.0019730600000000, -0.0001719900000000 ] - [ -0.0059241400000000, -0.0092891200000000, 0.0000250700000000 ] - [ 0.0011092700000000, -0.0018685700000000, -0.0033950000000000 ] - [ 0.0201617200000000, -0.0102558100000000, -0.0026215800000000 ] - [ 0.0417452400000000, -0.0048356900000000, 0.0059725800000000 ] - [ -0.0016087200000000, -0.0002068100000000, 0.0064499700000000 ] - [ 0.0014182200000000, 0.0013008700000000, -0.0028261700000000 ] - [ 0.0242896700000000, 0.0080214100000000, -0.0026789800000000 ] - [ -0.0002591500000000, -0.0003318200000000, -0.0000054000000000 ] - [ -0.0000447200000000, 0.0000556300000000, 0.0000662200000000 ] - [ -0.0000696700000000, -0.0000090000000000, -0.0001040800000000 ] - [ 0.0000300000000000, 0.0000689700000000, -0.0001043200000000 ] - [ -0.0000259900000000, -0.0000650600000000, 0.0000658000000000 ] - [ 0.0000684300000000, 0.0000073300000000, 0.0000666100000000 ] - [ 0.0000418900000000, -0.0000512400000000, -0.0000946000000000 ] - [ 0.0000001800000000, 0.0000004500000000, -0.0000051400000000 ] - [ -0.0000553000000000, 0.0000957900000000, 0.0001653600000000 ] - [ -0.0000666200000000, 0.0000008600000000, -0.0000718000000000 ] - [ 0.0000174200000000, 0.0000619600000000, -0.0000706900000000 ] - [ 0.0000073100000000, 0.0000477200000000, -0.0001360900000000 ] - [ 0.0001494400000000, 0.0000617600000000, 0.0002554400000000 ] - [ 0.0000518000000000, -0.0000629800000000, -0.0000824300000000 ] - [ 0.0007354000000000, -0.0002172100000000, 0.0001153300000000 ] - [ -0.0000138400000000, 0.0005500000000000, 0.0004145500000000 ] - [ 0.0112446400000000, 0.0346435800000000, 0.0107856100000000 ] - [ 0.0000762000000000, -0.0007574200000000, -0.0019650500000000 ] - [ 0.0056030800000000, -0.0077864000000000, 0.0093868100000000 ] - [ 0.0157911100000000, 0.0063050000000000, -0.0169720000000000 ] - [ 0.0030760700000000, 0.0009099500000000, 0.0047813600000000 ] - [ -0.1817421000000000, 0.0003720000000000, -0.0010700600000000 ] - [ -0.0010670900000000, 0.0000000600000000, -0.0000724800000000 ] - [ 0.0533583400000000, -0.0013959400000000, -0.0174221400000000 ] - [ 0.0005290500000000, 0.0002992000000000, -0.0011468300000000 ] - [ 0.0003205400000000, -0.0002186600000000, 0.0004670500000000 ] - [ 0.0011433200000000, -0.0204818200000000, 0.0071554300000000 ] - [ -0.0001880700000000, 0.0025673700000000, -0.0029394300000000 ] - [ -0.0015107600000000, 0.0076809900000000, 0.0076904000000000 ] - [ 0.0058489800000000, -0.0101296400000000, -0.0001407600000000 ] - [ 0.0000013100000000, 0.0000006000000000, 0.0000909000000000 ] - [ 0.0000008600000000, 0.0001140400000000, -0.0000838300000000 ] - [ 0.0001184000000000, 0.0000401900000000, 0.0000524800000000 ] - [ 0.0000188500000000, 0.0001230300000000, -0.0000646600000000 ] - [ -0.0000676100000000, 0.0000816100000000, 0.0001255000000000 ] - [ 0.0001295600000000, 0.0000812000000000, 0.0001053200000000 ] - [ 0.0000977700000000, -0.0000770400000000, -0.0000686100000000 ] - [ -0.0000017500000000, -0.0000011900000000, 0.0000697200000000 ] - [ 0.0000003800000000, 0.0000008600000000, -0.0000746700000000 ] - [ -0.0000928000000000, 0.0000808900000000, 0.0000549300000000 ] - [ -0.0000991200000000, -0.0000559900000000, -0.0000839900000000 ] - [ 0.0000983900000000, -0.0000580600000000, -0.0000837000000000 ] - [ -0.0000247900000000, -0.0001214200000000, 0.0000531700000000 ] - [ -0.0001151700000000, -0.0000440400000000, -0.0000657800000000 ] - [ 0.0000210600000000, -0.0000847600000000, 0.0001033600000000 ] - [ 0.0000023000000000, -0.0000034800000000, -0.0000859000000000 ] - [ 0.0000454800000000, -0.0001338500000000, 0.0001040900000000 ] - [ 0.0002302700000000, 0.0007457200000000, -0.0002418200000000 ] - [ 0.0001209200000000, 0.0000559900000000, 0.0000717300000000 ] - [ 0.0000154800000000, 0.0000926900000000, -0.0000596400000000 ] - [ -0.0000970200000000, 0.0000572700000000, 0.0000887100000000 ] - [ 0.0000988100000000, 0.0000545600000000, 0.0000909400000000 ] - [ 0.0001292800000000, -0.0000737200000000, -0.0000489600000000 ] - [ -0.0000010800000000, -0.0000001400000000, 0.0000775600000000 ] - [ -0.0000537600000000, 0.0000004000000000, -0.0000703600000000 ] - [ -0.0000843800000000, 0.0000814400000000, 0.0000928900000000 ] - [ 0.0002659200000000, 0.0004707700000000, 0.0004020200000000 ] - [ 0.0002794100000000, 0.0003836000000000, -0.0004968200000000 ] - [ -0.0000162100000000, -0.0001225800000000, 0.0000460400000000 ] - [ -0.0001349100000000, -0.0000127700000000, -0.0000405500000000 ] - [ -0.0000023700000000, -0.0001118000000000, 0.0000903700000000 ] - [ 0.0000013700000000, 0.0000010000000000, -0.0000879600000000 ]- atom: 35 displacement: [ -0.0100000000000000, -0.0000000000312632, 0.0000000000000000 ] forces: - [ -0.0057996300000000, -0.0013181500000000, 0.0001858600000000 ] - [ -0.0001144900000000, -0.0000094400000000, -0.0001939500000000 ] - [ 0.0000296600000000, -0.0000605600000000, 0.0001898600000000 ] - [ -0.0000001400000000, 0.0000003300000000, -0.0001900900000000 ] - [ 0.0000004400000000, 0.0000000100000000, 0.0001843600000000 ] - [ 0.0010506900000000, -0.0019368600000000, -0.0001766100000000 ] - [ 0.0058528100000000, 0.0091703400000000, 0.0000246200000000 ] - [ -0.0011466700000000, 0.0019605500000000, 0.0035623200000000 ] - [ -0.0205361800000000, 0.0112298500000000, 0.0027469400000000 ] - [ -0.0371686600000000, 0.0045363200000000, -0.0049913700000000 ] - [ 0.0014694600000000, 0.0000722200000000, -0.0063485900000000 ] - [ -0.0012452500000000, -0.0012516900000000, 0.0030315400000000 ] - [ -0.0249663700000000, -0.0095855500000000, 0.0028800600000000 ] - [ 0.0002623600000000, 0.0003369800000000, -0.0000051600000000 ] - [ -0.0000482300000000, 0.0000519500000000, 0.0000717900000000 ] - [ -0.0000703000000000, -0.0000112200000000, -0.0001045600000000 ] - [ 0.0000191800000000, 0.0000654900000000, -0.0001027900000000 ] - [ -0.0000233800000000, -0.0000676600000000, 0.0000717200000000 ] - [ 0.0000693500000000, 0.0000133200000000, 0.0000718000000000 ] - [ 0.0000495800000000, -0.0000565700000000, -0.0001131600000000 ] - [ -0.0000002300000000, -0.0000004500000000, -0.0000051800000000 ] - [ -0.0000475900000000, 0.0000102800000000, 0.0000309900000000 ] - [ -0.0000719400000000, -0.0000219000000000, -0.0000837400000000 ] - [ 0.0000322400000000, 0.0000716200000000, -0.0000839100000000 ] - [ -0.0000484900000000, -0.0001899600000000, 0.0003284100000000 ] - [ -0.0000051000000000, -0.0000300400000000, -0.0000584600000000 ] - [ 0.0000416000000000, -0.0000452900000000, -0.0000730700000000 ] - [ -0.0007358200000000, 0.0002331200000000, 0.0001144200000000 ] - [ 0.0000196000000000, -0.0003336000000000, -0.0006083600000000 ] - [ -0.0111791500000000, -0.0343953400000000, -0.0104992600000000 ] - [ -0.0000420800000000, 0.0009834000000000, 0.0018028200000000 ] - [ -0.0057088700000000, 0.0079282300000000, -0.0091715900000000 ] - [ -0.0153700200000000, -0.0060725100000000, 0.0167889200000000 ] - [ -0.0029270000000000, -0.0010774800000000, -0.0047494400000000 ] - [ 0.1783561200000000, 0.0003696300000000, -0.0010527800000000 ] - [ 0.0010630600000000, 0.0000001100000000, -0.0000750000000000 ] - [ -0.0539506100000000, 0.0017454700000000, 0.0180451600000000 ] - [ -0.0007220800000000, -0.0004062900000000, 0.0009712600000000 ] - [ -0.0001411800000000, 0.0000983500000000, -0.0006639300000000 ] - [ -0.0012135100000000, 0.0200876800000000, -0.0070187900000000 ] - [ -0.0000099900000000, -0.0026427500000000, 0.0028176800000000 ] - [ 0.0015763700000000, -0.0078332000000000, -0.0074734800000000 ] - [ -0.0057278400000000, 0.0099251000000000, -0.0001393300000000 ] - [ 0.0000013600000000, 0.0000007600000000, 0.0000896600000000 ] - [ 0.0000023600000000, 0.0001121000000000, -0.0000957600000000 ] - [ 0.0001132300000000, 0.0000350400000000, 0.0000564300000000 ] - [ 0.0000194700000000, 0.0001171300000000, -0.0000691400000000 ] - [ -0.0001209900000000, 0.0000363900000000, 0.0001092300000000 ] - [ 0.0000673100000000, 0.0000220500000000, 0.0001292500000000 ] - [ 0.0000935300000000, -0.0000763900000000, -0.0000663200000000 ] - [ 0.0000003700000000, 0.0000002300000000, 0.0000724800000000 ] - [ -0.0000001500000000, 0.0000008500000000, -0.0000777000000000 ] - [ -0.0000903900000000, 0.0000812800000000, 0.0000538300000000 ] - [ -0.0000979300000000, -0.0000535700000000, -0.0000961300000000 ] - [ 0.0000958800000000, -0.0000584200000000, -0.0000957200000000 ] - [ -0.0000243100000000, -0.0001174800000000, 0.0000548600000000 ] - [ -0.0001126100000000, -0.0000418900000000, -0.0000688800000000 ] - [ -0.0000291700000000, -0.0001389800000000, 0.0001309100000000 ] - [ -0.0000028500000000, 0.0000007200000000, -0.0000849100000000 ] - [ -0.0000447000000000, 0.0001355600000000, 0.0001030500000000 ] - [ -0.0002025800000000, -0.0005185000000000, 0.0000041200000000 ] - [ 0.0001077100000000, 0.0000303200000000, 0.0000704400000000 ] - [ 0.0000319600000000, 0.0001462200000000, -0.0000408500000000 ] - [ -0.0000936800000000, 0.0000591700000000, 0.0001028200000000 ] - [ 0.0000964700000000, 0.0000518300000000, 0.0001012400000000 ] - [ 0.0000547000000000, -0.0000876400000000, -0.0000519900000000 ] - [ 0.0000007700000000, -0.0000016000000000, 0.0000804700000000 ] - [ 0.0000545100000000, 0.0000001200000000, -0.0000729900000000 ] - [ -0.0001075500000000, 0.0000725800000000, 0.0000497200000000 ] - [ -0.0004616400000000, -0.0005514600000000, -0.0006342700000000 ] - [ -0.0000979600000000, -0.0005051500000000, 0.0002588700000000 ] - [ -0.0000223300000000, -0.0001183600000000, 0.0000956400000000 ] - [ -0.0000960500000000, -0.0000630800000000, -0.0000606800000000 ] - [ -0.0000024800000000, -0.0001112600000000, 0.0001013500000000 ] - [ -0.0000040200000000, -0.0000024300000000, -0.0000870100000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0141013600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026025800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018746300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023269200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019500900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027186200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026104200000000 ] - [ -0.0009424700000000, -0.0018216700000000, -0.0044155900000000 ] - [ -0.0076335000000000, 0.0184548700000000, 0.0326585200000000 ] - [ 0.0197991300000000, -0.0026166300000000, 0.0326585200000000 ] - [ 0.0020488500000000, 0.0000946300000000, -0.0044155900000000 ] - [ -0.0011063800000000, 0.0017270400000000, -0.0044155900000000 ] - [ -0.0121656300000000, -0.0158382400000000, 0.0326585200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041576400000000 ] - [ 0.0000762200000000, -0.0001321800000000, -0.0035590200000000 ] - [ -0.0002796200000000, 0.0000042300000000, -0.0037214000000000 ] - [ 0.0001434800000000, 0.0002400400000000, -0.0037214000000000 ] - [ 0.0000763600000000, 0.0001321000000000, -0.0035590200000000 ] - [ -0.0001525800000000, 0.0000000800000000, -0.0035590200000000 ] - [ 0.0001361400000000, -0.0002442800000000, -0.0037214000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043487100000000 ] - [ -0.0013332800000000, -0.0003175700000000, -0.0030022500000000 ] - [ -0.0002589500000000, -0.0000481400000000, -0.0037188200000000 ] - [ 0.0000877800000000, 0.0002483200000000, -0.0037188200000000 ] - [ 0.0009416700000000, -0.0009958700000000, -0.0030022500000000 ] - [ 0.0003916200000000, 0.0013134500000000, -0.0030022500000000 ] - [ 0.0001711600000000, -0.0002001800000000, -0.0037188200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013476200000000 ] - [ -0.0002795100000000, 0.0008243800000000, 0.0021773300000000 ] - [ 0.0097756700000000, 0.0136152600000000, -0.0017052900000000 ] - [ -0.0000446900000000, 0.0008872800000000, -0.0005751100000000 ] - [ 0.0046300700000000, -0.0095585200000000, -0.0064121300000000 ] - [ -0.0105929600000000, 0.0007695000000000, -0.0064121300000000 ] - [ 0.0007907500000000, -0.0004049300000000, -0.0005751100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0816997900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034516000000000 ] - [ -0.0166790000000000, 0.0016583500000000, -0.0017052900000000 ] - [ -0.0005741800000000, -0.0006542600000000, 0.0021773300000000 ] - [ 0.0008536900000000, -0.0001701300000000, 0.0021773300000000 ] - [ 0.0069033200000000, -0.0152736100000000, -0.0017052900000000 ] - [ -0.0007460600000000, -0.0004823500000000, -0.0005751100000000 ] - [ 0.0059628800000000, 0.0087890200000000, -0.0064121300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0072350400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013092800000000 ] - [ -0.0003666900000000, 0.0007821600000000, 0.0024819900000000 ] - [ 0.0001379900000000, 0.0000298600000000, 0.0017255700000000 ] - [ 0.0000043000000000, 0.0001005000000000, 0.0016024100000000 ] - [ 0.0006176200000000, 0.0000083500000000, 0.0026526300000000 ] - [ -0.0003015800000000, -0.0005390500000000, 0.0026526300000000 ] - [ 0.0000848900000000, -0.0000539700000000, 0.0016024100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012886200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011553400000000 ] - [ -0.0000948500000000, 0.0001045700000000, 0.0017255700000000 ] - [ -0.0004940200000000, -0.0007086400000000, 0.0024819900000000 ] - [ 0.0008607100000000, -0.0000735100000000, 0.0024819900000000 ] - [ -0.0000431300000000, -0.0001344300000000, 0.0017255700000000 ] - [ -0.0000891800000000, -0.0000465300000000, 0.0016024100000000 ] - [ -0.0003160500000000, 0.0005307000000000, 0.0026526300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012199800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049825300000000 ] - [ 0.0016704000000000, 0.0001402600000000, 0.0009711800000000 ] - [ 0.0002162200000000, 0.0000642300000000, 0.0017113500000000 ] - [ -0.0001324900000000, 0.0001100000000000, 0.0015712300000000 ] - [ 0.0006675100000000, 0.0000435600000000, 0.0026739500000000 ] - [ -0.0002960300000000, -0.0005998600000000, 0.0026739500000000 ] - [ 0.0001615100000000, 0.0000597400000000, 0.0015712300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012973000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002227000000000 ] - [ -0.0001637400000000, 0.0001551300000000, 0.0017113500000000 ] - [ -0.0009566700000000, 0.0013764800000000, 0.0009711800000000 ] - [ -0.0007137300000000, -0.0015167400000000, 0.0009711800000000 ] - [ -0.0000524800000000, -0.0002193700000000, 0.0017113500000000 ] - [ -0.0000290200000000, -0.0001697400000000, 0.0015712300000000 ] - [ -0.0003714800000000, 0.0005563000000000, 0.0026739500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011403900000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0148599600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022248600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022732100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019641500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023357700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031447400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027210400000000 ] - [ 0.0008122000000000, 0.0019035300000000, 0.0046128400000000 ] - [ 0.0074151900000000, -0.0183783300000000, -0.0330805200000000 ] - [ -0.0196237000000000, 0.0027674200000000, -0.0330805200000000 ] - [ -0.0020546100000000, -0.0002483800000000, 0.0046128400000000 ] - [ 0.0012424100000000, -0.0016551500000000, 0.0046128400000000 ] - [ 0.0122085000000000, 0.0156109100000000, -0.0330805200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041859500000000 ] - [ -0.0001716800000000, 0.0002408000000000, 0.0037301100000000 ] - [ 0.0001408700000000, -0.0000306800000000, 0.0035400700000000 ] - [ -0.0000970100000000, -0.0001066600000000, 0.0035400700000000 ] - [ -0.0001226900000000, -0.0002690800000000, 0.0037301100000000 ] - [ 0.0002943800000000, 0.0000282800000000, 0.0037301100000000 ] - [ -0.0000438600000000, 0.0001373400000000, 0.0035400700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043741500000000 ] - [ 0.0012632600000000, 0.0004281900000000, 0.0032159000000000 ] - [ 0.0001192700000000, 0.0000210800000000, 0.0035890200000000 ] - [ -0.0000413800000000, -0.0001138300000000, 0.0035890200000000 ] - [ -0.0010024600000000, 0.0008799200000000, 0.0032159000000000 ] - [ -0.0002608000000000, -0.0013081200000000, 0.0032159000000000 ] - [ -0.0000778900000000, 0.0000927600000000, 0.0035890200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011440600000000 ] - [ 0.0002940000000000, -0.0006149200000000, -0.0024028500000000 ] - [ -0.0095069900000000, -0.0134368300000000, 0.0016946900000000 ] - [ 0.0000616700000000, -0.0006271100000000, 0.0004511500000000 ] - [ -0.0048416100000000, 0.0097264700000000, 0.0067081200000000 ] - [ 0.0108441700000000, -0.0006702800000000, 0.0067081200000000 ] - [ -0.0005739200000000, 0.0002601500000000, 0.0004511500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0839008300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035306600000000 ] - [ 0.0163901300000000, -0.0015148800000000, 0.0016946900000000 ] - [ 0.0003855400000000, 0.0005620700000000, -0.0024028500000000 ] - [ -0.0006795400000000, 0.0000528500000000, -0.0024028500000000 ] - [ -0.0068831500000000, 0.0149517100000000, 0.0016946900000000 ] - [ 0.0005122600000000, 0.0003669600000000, 0.0004511500000000 ] - [ -0.0060025700000000, -0.0090561900000000, 0.0067081200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0070683800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011414700000000 ] - [ 0.0003744300000000, -0.0005631700000000, -0.0026893900000000 ] - [ 0.0000911800000000, 0.0000446800000000, -0.0016285700000000 ] - [ 0.0000348300000000, 0.0001376600000000, -0.0017522800000000 ] - [ -0.0008118500000000, 0.0001094700000000, -0.0024332800000000 ] - [ 0.0005007300000000, 0.0006483500000000, -0.0024332800000000 ] - [ 0.0001018000000000, -0.0000989900000000, -0.0017522800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011544100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013211800000000 ] - [ -0.0000842800000000, 0.0000566300000000, -0.0016285700000000 ] - [ 0.0003005000000000, 0.0006058500000000, -0.0026893900000000 ] - [ -0.0006749300000000, -0.0000426900000000, -0.0026893900000000 ] - [ -0.0000069000000000, -0.0001013000000000, -0.0016285700000000 ] - [ -0.0001366300000000, -0.0000386700000000, -0.0017522800000000 ] - [ 0.0003111200000000, -0.0007578200000000, -0.0024332800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013964300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048885300000000 ] - [ -0.0016946600000000, 0.0000934900000000, -0.0011905600000000 ] - [ 0.0000080000000000, 0.0000208700000000, -0.0015799100000000 ] - [ 0.0001849300000000, 0.0001263800000000, -0.0016862800000000 ] - [ -0.0008619000000000, 0.0000727600000000, -0.0024969000000000 ] - [ 0.0004939600000000, 0.0007100500000000, -0.0024969000000000 ] - [ 0.0000169800000000, -0.0002233400000000, -0.0016862800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011457700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003601500000000 ] - [ -0.0000220800000000, -0.0000035100000000, -0.0015799100000000 ] - [ 0.0007663600000000, -0.0015143700000000, -0.0011905600000000 ] - [ 0.0009283000000000, 0.0014208700000000, -0.0011905600000000 ] - [ 0.0000140800000000, -0.0000173600000000, -0.0015799100000000 ] - [ -0.0002019100000000, 0.0000969700000000, -0.0016862800000000 ] - [ 0.0003679400000000, -0.0007828100000000, -0.0024969000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013229100000000 ]