# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/38f6a5ea-6035-4640-b5fa-11eaf6d55cf6/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 PrZnPO / R-3m (166) / materials id 13206](https://mdr.nims.go.jp/datasets/6ecd98c5-2951-41e2-a7ea-60e9700caa5e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.986486413333335, 1.146898466666666, 10.309372206666657 ] # a - [ -1.986486416666664, 1.146898466666666, 10.309372206666657 ] # b - [ 0.000000003333335, -2.293796933333335, 10.309372206666657 ] # c points: - symbol: O # 1 coordinates: [ 0.304911620000000, 0.304911630000003, 0.304911620000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.695088370000000, 0.695088370000002, 0.695088370000000 ] mass: 15.999400 - symbol: P # 3 coordinates: [ 0.885269970000000, 0.885269970000003, 0.885269970000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.114730020000000, 0.114730030000002, 0.114730020000000 ] mass: 30.973762 - symbol: Zn # 5 coordinates: [ 0.804110350000000, 0.804110350000002, 0.804110350000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.195889640000000, 0.195889650000003, 0.195889640000000 ] mass: 65.380000 - symbol: Pr # 7 coordinates: [ 0.381879730000000, 0.381879720000002, 0.381879730000000 ] mass: 140.907650 - symbol: Pr # 8 coordinates: [ 0.618120280000000, 0.618120270000003, 0.618120280000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.251700689329909, 0.145319461077114, 0.032333038971838 ] # a* - [ -0.251700689329909, 0.145319460345573, 0.032333038971838 ] # b* - [ 0.000000000000000, -0.290638921422687, 0.032333038971838 ] # c*unit_cell: lattice: - [ 3.972972830000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.986486420000000, 3.440695400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.928116620000001 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.971578290000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.695088370000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.304911630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.028421710000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.638244960000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.361755040000000 ] mass: 15.999400 reduced_to: 2 - symbol: P # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.885269970000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.781396690000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.218603310000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.114730030000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.551936640000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.448063360000000 ] mass: 30.973762 reduced_to: 8 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.804110350000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.862556310000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.137443690000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.195889650000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.470777020000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.529222980000000 ] mass: 65.380000 reduced_to: 14 - symbol: Pr # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.715213060000000 ] mass: 140.907650 reduced_to: 19 - symbol: Pr # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.951453610000000 ] mass: 140.907650 reduced_to: 20 - symbol: Pr # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.048546390000000 ] mass: 140.907650 reduced_to: 19 - symbol: Pr # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.284786940000000 ] mass: 140.907650 reduced_to: 20 - symbol: Pr # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.381879730000000 ] mass: 140.907650 reduced_to: 19 - symbol: Pr # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.618120270000000 ] mass: 140.907650 reduced_to: 20supercell: lattice: - [ 7.945945660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.972972840000000, 6.881390800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.928116620000001 ] # c points: - symbol: O # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.971578290000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.971578290000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.971578290000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.971578290000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.695088370000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.695088370000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.695088370000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.695088370000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.304911630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.304911630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.304911630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.304911630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.028421710000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.028421710000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.028421710000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.028421710000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.638244960000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.638244960000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.638244960000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.638244960000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.361755040000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.361755040000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.361755040000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.361755040000000 ] mass: 15.999400 reduced_to: 5 - symbol: P # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.885269970000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.885269970000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.885269970000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.885269970000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.781396690000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.781396690000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.781396690000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.781396690000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.218603310000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.218603310000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.218603310000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.218603310000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.114730030000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.114730030000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.114730030000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.114730030000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.551936640000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.551936640000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.551936640000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.551936640000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.448063360000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.448063360000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.448063360000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.448063360000000 ] mass: 30.973762 reduced_to: 29 - symbol: Zn # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.804110350000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.804110350000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.804110350000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.804110350000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.862556310000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.862556310000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.862556310000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.862556310000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 57 coordinates: [ 0.333333335000000, 0.166666665000000, 0.137443690000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 58 coordinates: [ 0.833333335000000, 0.166666665000000, 0.137443690000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 59 coordinates: [ 0.333333335000000, 0.666666665000000, 0.137443690000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 60 coordinates: [ 0.833333335000000, 0.666666665000000, 0.137443690000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.195889650000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.195889650000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.195889650000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.195889650000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.470777020000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.470777020000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.470777020000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.470777020000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.529222980000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.529222980000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.529222980000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.529222980000000 ] mass: 65.380000 reduced_to: 53 - symbol: Pr # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.715213060000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.715213060000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.715213060000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.715213060000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.951453610000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.951453610000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.951453610000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.951453610000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.048546390000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.048546390000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.048546390000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.048546390000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.284786940000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.284786940000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.284786940000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.284786940000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.381879730000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.381879730000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.381879730000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.381879730000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.618120270000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.618120270000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.618120270000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.618120270000000 ] mass: 140.907650 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.888733090000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.888733090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.027663420000000 ]- # 2 (O) - [ -2.888733090000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.888733090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.027663420000000 ]- # 3 (P) - [ -3.159475820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.159475820000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.519191340000000 ]- # 4 (P) - [ -3.159475820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.159475820000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.519191340000000 ]- # 5 (Zn) - [ 1.967022260000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.967022260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.229222630000000 ]- # 6 (Zn) - [ 1.967022260000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.967022260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.229222630000000 ]- # 7 (Pr) - [ 4.081186650000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.081186640000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 5.317632130000000 ]- # 8 (Pr) - [ 4.081186650000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.081186640000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 5.317632130000000 ]dielectric_constant: - [ 10.550443899999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.550443899999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.064949680000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0854718000000000, 0.0010449300000000, 0.0004640200000000 ] - [ 0.0113697700000000, 0.0000224300000000, 0.0000260100000000 ] - [ -0.0008640700000000, -0.0071082200000000, 0.0011280700000000 ] - [ -0.0008771200000000, 0.0070246700000000, -0.0010730300000000 ] - [ 0.0005984200000000, 0.0000006000000000, -0.0000087700000000 ] - [ -0.0003721600000000, 0.0000000600000000, -0.0000084600000000 ] - [ 0.0001211500000000, 0.0002753400000000, -0.0000310600000000 ] - [ 0.0001197700000000, -0.0002765700000000, 0.0000153700000000 ] - [ 0.0000393400000000, -0.0000001000000000, 0.0000014900000000 ] - [ -0.0000406700000000, -0.0000003600000000, 0.0000001900000000 ] - [ 0.0000013100000000, 0.0000226100000000, -0.0000025200000000 ] - [ 0.0000009700000000, -0.0000214200000000, 0.0000042600000000 ] - [ 0.0082077200000000, -0.0061518100000000, 0.0121284400000000 ] - [ 0.0082063200000000, 0.0060784300000000, -0.0119695600000000 ] - [ -0.0023842200000000, -0.0000584200000000, -0.0000325200000000 ] - [ -0.0012697400000000, 0.0000085600000000, 0.0000042500000000 ] - [ 0.0000010700000000, 0.0000220900000000, 0.0001051600000000 ] - [ 0.0000010600000000, -0.0000217600000000, -0.0000997400000000 ] - [ 0.0000390400000000, 0.0000003200000000, 0.0000025100000000 ] - [ -0.0000405700000000, 0.0000003400000000, 0.0000024600000000 ] - [ -0.0000035300000000, -0.0000008100000000, -0.0000077500000000 ] - [ 0.0000044500000000, -0.0000000300000000, -0.0000064400000000 ] - [ 0.0000002400000000, -0.0000021100000000, -0.0000147800000000 ] - [ 0.0000016500000000, 0.0000019700000000, 0.0000003400000000 ] - [ -0.0017076400000000, 0.0000034300000000, -0.0000027500000000 ] - [ 0.0056636100000000, -0.0000232200000000, -0.0000364600000000 ] - [ 0.0013127000000000, -0.0017390900000000, 0.0045012900000000 ] - [ 0.0013048200000000, 0.0017441300000000, -0.0045524000000000 ] - [ -0.0001256400000000, 0.0000018600000000, 0.0000145000000000 ] - [ 0.0006204700000000, 0.0000023800000000, 0.0000153800000000 ] - [ 0.0002736000000000, -0.0001959600000000, 0.0016524900000000 ] - [ 0.0002798500000000, 0.0002009300000000, -0.0016334000000000 ] - [ 0.0000122900000000, -0.0000144700000000, -0.0001655100000000 ] - [ 0.0000110900000000, 0.0000095900000000, 0.0001359800000000 ] - [ -0.0000092100000000, -0.0000020900000000, -0.0000139900000000 ] - [ -0.0000311000000000, -0.0000028300000000, -0.0000183900000000 ] - [ -0.0004159200000000, 0.0000103900000000, 0.0000095200000000 ] - [ 0.0003774600000000, 0.0000009200000000, 0.0000183900000000 ] - [ -0.0003182400000000, -0.0000534500000000, 0.0003354900000000 ] - [ -0.0003345400000000, 0.0000498700000000, -0.0003120500000000 ] - [ 0.0000073300000000, -0.0000030800000000, -0.0000151400000000 ] - [ 0.0000001600000000, -0.0000014500000000, -0.0000169800000000 ] - [ 0.0000020500000000, -0.0000010900000000, -0.0000144700000000 ] - [ 0.0000048400000000, -0.0000047700000000, -0.0000189600000000 ] - [ -0.0000026900000000, 0.0000013600000000, 0.0000115800000000 ] - [ -0.0000043900000000, 0.0000024600000000, 0.0000115700000000 ] - [ -0.0000045300000000, 0.0000036900000000, 0.0000113200000000 ] - [ -0.0000027800000000, 0.0000027200000000, 0.0000135700000000 ] - [ -0.0007831300000000, 0.0000005900000000, -0.0000371900000000 ] - [ 0.0011045300000000, -0.0000034400000000, -0.0000288000000000 ] - [ 0.0001682600000000, -0.0005477800000000, -0.0013715700000000 ] - [ 0.0001672200000000, 0.0005502800000000, 0.0013101000000000 ] - [ 0.0014139500000000, 0.0000021900000000, 0.0000286700000000 ] - [ -0.0012224400000000, -0.0000045900000000, 0.0000378200000000 ] - [ -0.0001298300000000, 0.0006290800000000, 0.0004782700000000 ] - [ -0.0001467900000000, -0.0006228900000000, -0.0004098400000000 ] - [ 0.0000269000000000, -0.0000096500000000, -0.0003107100000000 ] - [ 0.0000225600000000, 0.0000072600000000, 0.0002437200000000 ] - [ 0.0000101000000000, 0.0000023900000000, -0.0000317500000000 ] - [ 0.0001707000000000, 0.0000005000000000, -0.0000314600000000 ] - [ -0.0001140500000000, 0.0000014600000000, 0.0000339700000000 ] - [ 0.0001376300000000, -0.0000004300000000, 0.0000343300000000 ] - [ -0.0000129300000000, -0.0000577100000000, 0.0000175200000000 ] - [ -0.0000164200000000, 0.0000569400000000, 0.0000501000000000 ] - [ 0.0000001800000000, -0.0000007200000000, -0.0000319700000000 ] - [ -0.0000000900000000, -0.0000005800000000, -0.0000321100000000 ] - [ -0.0000003300000000, -0.0000000600000000, -0.0000329200000000 ] - [ -0.0000000700000000, 0.0000001100000000, -0.0000318400000000 ] - [ 0.0000006000000000, 0.0000013500000000, 0.0000320800000000 ] - [ 0.0000004500000000, -0.0000009200000000, 0.0000357500000000 ] - [ 0.0000024800000000, 0.0000004700000000, 0.0000338500000000 ] - [ -0.0000014500000000, 0.0000003700000000, 0.0000339300000000 ] - [ -0.0000822700000000, 0.0004239100000000, -0.0002825000000000 ] - [ -0.0000812500000000, -0.0004258300000000, 0.0002103200000000 ] - [ 0.0006540800000000, 0.0000006600000000, -0.0000341900000000 ] - [ -0.0008092800000000, 0.0000011500000000, -0.0000359900000000 ] - [ 0.0206265600000000, -0.0076467500000000, -0.0036031200000000 ] - [ 0.0191875800000000, 0.0067893000000000, 0.0031179700000000 ] - [ 0.0074087200000000, 0.0000299200000000, 0.0000079000000000 ] - [ -0.0000007600000000, -0.0000253000000000, 0.0000459200000000 ] - [ 0.0146266900000000, -0.0000142700000000, -0.0000271900000000 ] - [ -0.0064992400000000, -0.0000034400000000, -0.0000727700000000 ] - [ -0.0000808100000000, 0.0037204600000000, -0.0015932500000000 ] - [ -0.0000533400000000, -0.0037064500000000, 0.0014895000000000 ] - [ -0.0000636700000000, -0.0000002700000000, 0.0000409200000000 ] - [ 0.0000567600000000, -0.0000002900000000, 0.0000399200000000 ] - [ -0.0000029300000000, -0.0000345300000000, 0.0000781700000000 ] - [ -0.0000034100000000, 0.0000346400000000, 0.0000028000000000 ] - [ -0.0000013300000000, 0.0000007200000000, -0.0000324800000000 ] - [ 0.0000018400000000, -0.0000009400000000, -0.0000315000000000 ] - [ 0.0000013500000000, -0.0000006300000000, -0.0000297300000000 ] - [ -0.0000013300000000, 0.0000007900000000, -0.0000362400000000 ] - [ -0.0000318500000000, 0.0000007100000000, 0.0000421100000000 ] - [ 0.0000391600000000, 0.0000012100000000, 0.0000419000000000 ] - [ 0.0000040200000000, -0.0000219100000000, 0.0000820200000000 ] - [ 0.0000046500000000, 0.0000199200000000, 0.0000010700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0908259600000000 ] - [ 0.0000000000000000, -0.0012764200000000, -0.0074980600000000 ] - [ 0.0011054100000000, 0.0006382100000000, -0.0074980600000000 ] - [ -0.0011054100000000, 0.0006382100000000, -0.0074980600000000 ] - [ 0.0000000000000000, -0.0000290300000000, 0.0021770500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021150100000000 ] - [ -0.0000251400000000, 0.0000145100000000, 0.0021770500000000 ] - [ 0.0000251400000000, 0.0000145100000000, 0.0021770500000000 ] - [ 0.0000000000000000, 0.0001187100000000, 0.0021745600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021469000000000 ] - [ 0.0001028100000000, -0.0000593600000000, 0.0021745600000000 ] - [ -0.0001028100000000, -0.0000593600000000, 0.0021745600000000 ] - [ 0.0121064800000000, -0.0069896800000000, -0.0023716500000000 ] - [ -0.0121064800000000, -0.0069896800000000, -0.0023716500000000 ] - [ 0.0000000000000000, 0.0139793600000000, -0.0023716500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0054008900000000 ] - [ -0.0000038700000000, 0.0000022400000000, 0.0021748300000000 ] - [ 0.0000038700000000, 0.0000022400000000, 0.0021748300000000 ] - [ 0.0000000000000000, -0.0000044700000000, 0.0021748300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021470700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021182700000000 ] - [ 0.0000000000000000, 0.0000083800000000, 0.0021740200000000 ] - [ -0.0000072500000000, -0.0000041900000000, 0.0021740200000000 ] - [ 0.0000072500000000, -0.0000041900000000, 0.0021740200000000 ] - [ 0.0000000000000000, 0.0016899500000000, 0.0020528400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007879700000000 ] - [ 0.0014635400000000, -0.0008449700000000, 0.0020528400000000 ] - [ -0.0014635400000000, -0.0008449700000000, 0.0020528400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009059700000000 ] - [ 0.0000000000000000, 0.0001919000000000, 0.0015690000000000 ] - [ -0.0001661900000000, -0.0000959500000000, 0.0015690000000000 ] - [ 0.0001661900000000, -0.0000959500000000, 0.0015690000000000 ] - [ 0.0000276800000000, -0.0000159800000000, 0.0010757800000000 ] - [ -0.0000276800000000, -0.0000159800000000, 0.0010757800000000 ] - [ 0.0000000000000000, 0.0000319600000000, 0.0010757800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020670300000000 ] - [ 0.0000000000000000, -0.0021005300000000, 0.0017610300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003702600000000 ] - [ -0.0018191100000000, 0.0010502700000000, 0.0017610300000000 ] - [ 0.0018191100000000, 0.0010502700000000, 0.0017610300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013389100000000 ] - [ 0.0000000000000000, 0.0000020200000000, 0.0013378100000000 ] - [ -0.0000017500000000, -0.0000010100000000, 0.0013378100000000 ] - [ 0.0000017500000000, -0.0000010100000000, 0.0013378100000000 ] - [ -0.0000005700000000, 0.0000003300000000, 0.0013664700000000 ] - [ 0.0000005700000000, 0.0000003300000000, 0.0013664700000000 ] - [ 0.0000000000000000, -0.0000006600000000, 0.0013664700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013693300000000 ] - [ 0.0000000000000000, 0.0004294900000000, -0.0006917500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003640400000000 ] - [ 0.0003719500000000, -0.0002147500000000, -0.0006917500000000 ] - [ -0.0003719500000000, -0.0002147500000000, -0.0006917500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011511300000000 ] - [ 0.0000000000000000, -0.0012701200000000, 0.0000620700000000 ] - [ 0.0010999500000000, 0.0006350600000000, 0.0000620700000000 ] - [ -0.0010999500000000, 0.0006350600000000, 0.0000620700000000 ] - [ -0.0003127800000000, 0.0001805800000000, -0.0006737700000000 ] - [ 0.0003127800000000, 0.0001805800000000, -0.0006737700000000 ] - [ 0.0000000000000000, -0.0003611700000000, -0.0006737700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007934100000000 ] - [ 0.0000000000000000, -0.0003665900000000, -0.0006478300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003648700000000 ] - [ -0.0003174700000000, 0.0001832900000000, -0.0006478300000000 ] - [ 0.0003174700000000, 0.0001832900000000, -0.0006478300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006936800000000 ] - [ 0.0000000000000000, 0.0000010900000000, -0.0006941300000000 ] - [ -0.0000009400000000, -0.0000005500000000, -0.0006941300000000 ] - [ 0.0000009400000000, -0.0000005500000000, -0.0006941300000000 ] - [ 0.0000001300000000, -0.0000000800000000, -0.0006254000000000 ] - [ -0.0000001300000000, -0.0000000800000000, -0.0006254000000000 ] - [ 0.0000000000000000, 0.0000001500000000, -0.0006254000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006251000000000 ] - [ -0.0001225500000000, 0.0000707500000000, -0.0028000500000000 ] - [ 0.0001225500000000, 0.0000707500000000, -0.0028000500000000 ] - [ 0.0000000000000000, -0.0001415000000000, -0.0028000500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030438800000000 ] - [ -0.0060031000000000, 0.0034658900000000, 0.0200115900000000 ] - [ 0.0060031000000000, 0.0034658900000000, 0.0200115900000000 ] - [ 0.0000000000000000, -0.0069317800000000, 0.0200115900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0084410800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0330664000000000 ] - [ 0.0000000000000000, -0.0023945000000000, 0.0049083300000000 ] - [ 0.0020737000000000, 0.0011972500000000, 0.0049083300000000 ] - [ -0.0020737000000000, 0.0011972500000000, 0.0049083300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027313500000000 ] - [ 0.0000000000000000, 0.0002183200000000, -0.0028521600000000 ] - [ -0.0001890700000000, -0.0001091600000000, -0.0028521600000000 ] - [ 0.0001890700000000, -0.0001091600000000, -0.0028521600000000 ] - [ 0.0000000000000000, -0.0000119300000000, -0.0028902700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029044300000000 ] - [ -0.0000103300000000, 0.0000059700000000, -0.0028902700000000 ] - [ 0.0000103300000000, 0.0000059700000000, -0.0028902700000000 ] - [ 0.0000000000000000, -0.0000041900000000, -0.0028239300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028045600000000 ] - [ -0.0000036300000000, 0.0000021000000000, -0.0028239300000000 ] - [ 0.0000036300000000, 0.0000021000000000, -0.0028239300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0882680300000000 ] - [ 0.0000000000000000, 0.0012662100000000, 0.0074653600000000 ] - [ -0.0010965700000000, -0.0006331100000000, 0.0074653600000000 ] - [ 0.0010965700000000, -0.0006331100000000, 0.0074653600000000 ] - [ 0.0000000000000000, 0.0000263600000000, -0.0021716400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021104700000000 ] - [ 0.0000228300000000, -0.0000131800000000, -0.0021716400000000 ] - [ -0.0000228300000000, -0.0000131800000000, -0.0021716400000000 ] - [ 0.0000000000000000, -0.0001170000000000, -0.0021492200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021224100000000 ] - [ -0.0001013200000000, 0.0000585000000000, -0.0021492200000000 ] - [ 0.0001013200000000, 0.0000585000000000, -0.0021492200000000 ] - [ -0.0119910100000000, 0.0069230100000000, 0.0022734300000000 ] - [ 0.0119910100000000, 0.0069230100000000, 0.0022734300000000 ] - [ 0.0000000000000000, -0.0138460200000000, 0.0022734300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053387400000000 ] - [ 0.0000043200000000, -0.0000024900000000, -0.0021494900000000 ] - [ -0.0000043200000000, -0.0000024900000000, -0.0021494900000000 ] - [ 0.0000000000000000, 0.0000049900000000, -0.0021494900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021229100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021150000000000 ] - [ 0.0000000000000000, -0.0000083400000000, -0.0021682000000000 ] - [ 0.0000072200000000, 0.0000041700000000, -0.0021682000000000 ] - [ -0.0000072200000000, 0.0000041700000000, -0.0021682000000000 ] - [ 0.0000000000000000, -0.0017026000000000, -0.0020968600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007415000000000 ] - [ -0.0014744900000000, 0.0008513000000000, -0.0020968600000000 ] - [ 0.0014744900000000, 0.0008513000000000, -0.0020968600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008764700000000 ] - [ 0.0000000000000000, -0.0001970400000000, -0.0015295000000000 ] - [ 0.0001706400000000, 0.0000985200000000, -0.0015295000000000 ] - [ -0.0001706400000000, 0.0000985200000000, -0.0015295000000000 ] - [ -0.0000291900000000, 0.0000168600000000, -0.0010972500000000 ] - [ 0.0000291900000000, 0.0000168600000000, -0.0010972500000000 ] - [ 0.0000000000000000, -0.0000337100000000, -0.0010972500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020802000000000 ] - [ 0.0000000000000000, 0.0020686200000000, -0.0017204700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003550200000000 ] - [ 0.0017914800000000, -0.0010343100000000, -0.0017204700000000 ] - [ -0.0017914800000000, -0.0010343100000000, -0.0017204700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013562000000000 ] - [ 0.0000000000000000, 0.0000018200000000, -0.0013567500000000 ] - [ -0.0000015700000000, -0.0000009100000000, -0.0013567500000000 ] - [ 0.0000015700000000, -0.0000009100000000, -0.0013567500000000 ] - [ 0.0000010500000000, -0.0000006000000000, -0.0013298600000000 ] - [ -0.0000010500000000, -0.0000006000000000, -0.0013298600000000 ] - [ 0.0000000000000000, 0.0000012100000000, -0.0013298600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013290100000000 ] - [ 0.0000000000000000, -0.0004290000000000, 0.0006192200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002739500000000 ] - [ -0.0003715300000000, 0.0002145000000000, 0.0006192200000000 ] - [ 0.0003715300000000, 0.0002145000000000, 0.0006192200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012216500000000 ] - [ 0.0000000000000000, 0.0012928900000000, -0.0000017700000000 ] - [ -0.0011196800000000, -0.0006464500000000, -0.0000017700000000 ] - [ 0.0011196800000000, -0.0006464500000000, -0.0000017700000000 ] - [ 0.0003069800000000, -0.0001772400000000, 0.0005996300000000 ] - [ -0.0003069800000000, -0.0001772400000000, 0.0005996300000000 ] - [ 0.0000000000000000, 0.0003544700000000, 0.0005996300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007180000000000 ] - [ 0.0000000000000000, 0.0003613300000000, 0.0007095600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004373000000000 ] - [ 0.0003129300000000, -0.0001806700000000, 0.0007095600000000 ] - [ -0.0003129300000000, -0.0001806700000000, 0.0007095600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006202200000000 ] - [ 0.0000000000000000, -0.0000004400000000, 0.0006216400000000 ] - [ 0.0000003800000000, 0.0000002200000000, 0.0006216400000000 ] - [ -0.0000003800000000, 0.0000002200000000, 0.0006216400000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0006892300000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0006892300000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0006892300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006893000000000 ] - [ 0.0001189700000000, -0.0000686900000000, 0.0026972800000000 ] - [ -0.0001189700000000, -0.0000686900000000, 0.0026972800000000 ] - [ 0.0000000000000000, 0.0001373800000000, 0.0026972800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029412200000000 ] - [ 0.0061796900000000, -0.0035678400000000, -0.0198507700000000 ] - [ -0.0061796900000000, -0.0035678400000000, -0.0198507700000000 ] - [ 0.0000000000000000, 0.0071356900000000, -0.0198507700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0083581800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0305761800000000 ] - [ 0.0000000000000000, 0.0023888700000000, -0.0049168600000000 ] - [ -0.0020688200000000, -0.0011944300000000, -0.0049168600000000 ] - [ 0.0020688200000000, -0.0011944300000000, -0.0049168600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027932200000000 ] - [ 0.0000000000000000, -0.0002171100000000, 0.0029135700000000 ] - [ 0.0001880200000000, 0.0001085600000000, 0.0029135700000000 ] - [ -0.0001880200000000, 0.0001085600000000, 0.0029135700000000 ] - [ 0.0000000000000000, 0.0000118600000000, 0.0027894700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028014700000000 ] - [ 0.0000102700000000, -0.0000059300000000, 0.0027894700000000 ] - [ -0.0000102700000000, -0.0000059300000000, 0.0027894700000000 ] - [ 0.0000000000000000, 0.0000052200000000, 0.0028847200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028670900000000 ] - [ 0.0000045200000000, -0.0000026100000000, 0.0028847200000000 ] - [ -0.0000045200000000, -0.0000026100000000, 0.0028847200000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0017116800000000, -0.0000099700000000, -0.0000140600000000 ] - [ 0.0056611000000000, 0.0000008800000000, -0.0000007900000000 ] - [ 0.0013076000000000, -0.0017494600000000, 0.0014788300000000 ] - [ 0.0013032500000000, 0.0017344400000000, -0.0014567300000000 ] - [ -0.0001232800000000, 0.0000004300000000, -0.0000027500000000 ] - [ 0.0006248500000000, -0.0000009400000000, -0.0000041300000000 ] - [ 0.0002812300000000, -0.0002006600000000, -0.0001722500000000 ] - [ 0.0002785400000000, 0.0001976700000000, 0.0001641900000000 ] - [ 0.0000031500000000, 0.0000003200000000, 0.0000060900000000 ] - [ -0.0000037800000000, -0.0000004600000000, 0.0000048700000000 ] - [ 0.0000000700000000, 0.0000023200000000, 0.0000057800000000 ] - [ -0.0000012300000000, -0.0000013200000000, 0.0000054800000000 ] - [ -0.0003275600000000, 0.0000498700000000, 0.0018123800000000 ] - [ -0.0003197100000000, -0.0000561200000000, -0.0017980600000000 ] - [ 0.0003826700000000, -0.0000007600000000, -0.0000105000000000 ] - [ -0.0004154600000000, 0.0000019400000000, -0.0000081000000000 ] - [ 0.0000081800000000, 0.0000117500000000, -0.0000202200000000 ] - [ 0.0000080800000000, -0.0000118600000000, 0.0000349000000000 ] - [ -0.0000350700000000, 0.0000006200000000, 0.0000080100000000 ] - [ -0.0000123500000000, 0.0000003100000000, 0.0000076200000000 ] - [ -0.0000009100000000, -0.0000007400000000, -0.0000031300000000 ] - [ 0.0000009900000000, 0.0000000200000000, -0.0000022000000000 ] - [ -0.0000007700000000, -0.0000006300000000, -0.0000033400000000 ] - [ 0.0000006700000000, 0.0000003700000000, -0.0000020700000000 ] - [ -0.0913793900000000, 0.0006908800000000, 0.0001885600000000 ] - [ 0.0150985900000000, -0.0000047800000000, -0.0000272600000000 ] - [ 0.0036409800000000, -0.0066167700000000, 0.0001280700000000 ] - [ 0.0036336800000000, 0.0066178100000000, -0.0001758100000000 ] - [ -0.0008714700000000, 0.0000008200000000, 0.0000262500000000 ] - [ 0.0003504300000000, 0.0000036900000000, 0.0000155900000000 ] - [ 0.0010474500000000, -0.0011076400000000, -0.0041990900000000 ] - [ 0.0010477600000000, 0.0011081300000000, 0.0042213500000000 ] - [ 0.0000038500000000, -0.0000033100000000, -0.0000304400000000 ] - [ 0.0000017100000000, -0.0000018500000000, 0.0000051800000000 ] - [ -0.0000014200000000, -0.0000014700000000, -0.0000124300000000 ] - [ 0.0000040900000000, -0.0000026800000000, -0.0000120400000000 ] - [ -0.0000936200000000, 0.0000026800000000, 0.0000149200000000 ] - [ 0.0000427300000000, 0.0000023900000000, 0.0000159900000000 ] - [ 0.0000115000000000, -0.0000160300000000, 0.0000364500000000 ] - [ 0.0000106600000000, 0.0000205900000000, -0.0000056700000000 ] - [ 0.0000045700000000, -0.0000030700000000, -0.0000127800000000 ] - [ -0.0000009800000000, -0.0000011700000000, -0.0000139900000000 ] - [ 0.0000015800000000, -0.0000022900000000, -0.0000196200000000 ] - [ 0.0000048700000000, -0.0000037700000000, -0.0000089900000000 ] - [ -0.0000036100000000, 0.0000018900000000, 0.0000138900000000 ] - [ -0.0000038900000000, 0.0000013600000000, 0.0000148900000000 ] - [ -0.0000043400000000, 0.0000035600000000, 0.0000143400000000 ] - [ -0.0000041300000000, 0.0000034300000000, 0.0000165500000000 ] - [ -0.0001138300000000, 0.0000027900000000, 0.0000398300000000 ] - [ -0.0013444300000000, -0.0000020700000000, -0.0000239800000000 ] - [ -0.0002133700000000, 0.0006519600000000, -0.0006262900000000 ] - [ -0.0002137300000000, -0.0006537800000000, 0.0005597300000000 ] - [ 0.0025943900000000, -0.0000742700000000, 0.0000233800000000 ] - [ -0.0005096500000000, -0.0000048400000000, 0.0000325400000000 ] - [ 0.0255835000000000, -0.0133435800000000, -0.0086906200000000 ] - [ 0.0245457100000000, 0.0126073500000000, 0.0082804300000000 ] - [ 0.0000020400000000, 0.0000074500000000, -0.0000641600000000 ] - [ 0.0000012900000000, -0.0000079100000000, -0.0000033800000000 ] - [ 0.0000089700000000, 0.0000001700000000, -0.0000333600000000 ] - [ -0.0000115800000000, -0.0000002100000000, -0.0000333500000000 ] - [ -0.0000160600000000, 0.0000000500000000, 0.0000322100000000 ] - [ 0.0000129800000000, -0.0000000900000000, 0.0000324000000000 ] - [ 0.0000002000000000, -0.0000070600000000, 0.0000313800000000 ] - [ -0.0000000100000000, 0.0000077600000000, 0.0000335800000000 ] - [ 0.0000003900000000, -0.0000006900000000, -0.0000330400000000 ] - [ -0.0000004200000000, -0.0000006200000000, -0.0000330500000000 ] - [ -0.0000007800000000, 0.0000004700000000, -0.0000325500000000 ] - [ -0.0000004200000000, -0.0000005100000000, -0.0000343200000000 ] - [ -0.0000001300000000, -0.0000013000000000, 0.0000324700000000 ] - [ 0.0000000400000000, 0.0000017600000000, 0.0000321100000000 ] - [ -0.0000022400000000, 0.0000003400000000, 0.0000321600000000 ] - [ 0.0000026300000000, 0.0000005000000000, 0.0000321900000000 ] - [ -0.0001348100000000, -0.0007839600000000, 0.0004782500000000 ] - [ -0.0001369700000000, 0.0007809700000000, -0.0005654600000000 ] - [ -0.0015111500000000, 0.0000009900000000, -0.0000485800000000 ] - [ 0.0012194400000000, 0.0000017600000000, -0.0000420700000000 ] - [ 0.0052431800000000, 0.0028672400000000, 0.0051899800000000 ] - [ 0.0050681100000000, -0.0027337100000000, -0.0048936200000000 ] - [ 0.0001079200000000, 0.0000058700000000, 0.0000478400000000 ] - [ 0.0003059700000000, 0.0000190500000000, 0.0000332900000000 ] - [ 0.0005938600000000, -0.0000053200000000, -0.0000322900000000 ] - [ -0.0006389300000000, -0.0000008400000000, -0.0000399200000000 ] - [ 0.0000287200000000, 0.0003263500000000, -0.0005679700000000 ] - [ 0.0000354800000000, -0.0003220800000000, 0.0004965900000000 ] - [ -0.0000073100000000, -0.0000005200000000, 0.0000360000000000 ] - [ 0.0000081200000000, 0.0000007100000000, 0.0000343200000000 ] - [ -0.0000009300000000, -0.0000045300000000, 0.0000397900000000 ] - [ 0.0000010900000000, 0.0000041100000000, 0.0000311400000000 ] - [ 0.0000008400000000, 0.0000001500000000, -0.0000389700000000 ] - [ -0.0000011900000000, -0.0000014200000000, -0.0000380500000000 ] - [ 0.0000009500000000, 0.0000011000000000, -0.0000394300000000 ] - [ -0.0000016500000000, 0.0000000200000000, -0.0000393200000000 ] - [ 0.0000270400000000, 0.0000003600000000, 0.0000373900000000 ] - [ 0.0000000000000000, 0.0000007400000000, 0.0000371800000000 ] - [ 0.0000080600000000, 0.0000042200000000, 0.0000476000000000 ] - [ 0.0000084600000000, -0.0000053100000000, 0.0000262700000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0052446100000000, 0.0020892000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007734200000000 ] - [ 0.0045419600000000, -0.0026223000000000, 0.0020892000000000 ] - [ -0.0045419600000000, -0.0026223000000000, 0.0020892000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008838300000000 ] - [ 0.0000000000000000, -0.0018950400000000, 0.0015479200000000 ] - [ 0.0016411500000000, 0.0009475200000000, 0.0015479200000000 ] - [ -0.0016411500000000, 0.0009475200000000, 0.0015479200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013546900000000 ] - [ 0.0000000000000000, -0.0000030200000000, 0.0013529800000000 ] - [ 0.0000026100000000, 0.0000015100000000, 0.0013529800000000 ] - [ -0.0000026100000000, 0.0000015100000000, 0.0013529800000000 ] - [ -0.0003248600000000, -0.0001875600000000, 0.0017372600000000 ] - [ 0.0003248600000000, -0.0001875600000000, 0.0017372600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003547800000000 ] - [ 0.0000000000000000, 0.0003751200000000, 0.0017372600000000 ] - [ 0.0001488400000000, 0.0000859300000000, 0.0010935300000000 ] - [ -0.0001488400000000, 0.0000859300000000, 0.0010935300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020781000000000 ] - [ 0.0000000000000000, -0.0001718700000000, 0.0010935300000000 ] - [ 0.0000000000000000, -0.0000006400000000, 0.0013453800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013465600000000 ] - [ -0.0000005600000000, 0.0000003200000000, 0.0013453800000000 ] - [ 0.0000005600000000, 0.0000003200000000, 0.0013453800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0799782100000000 ] - [ 0.0000000000000000, -0.0001736200000000, -0.0046045600000000 ] - [ 0.0001503600000000, 0.0000868100000000, -0.0046045600000000 ] - [ -0.0001503600000000, 0.0000868100000000, -0.0046045600000000 ] - [ 0.0000000000000000, -0.0048445700000000, 0.0054533900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022505200000000 ] - [ -0.0041955200000000, 0.0024222900000000, 0.0054533900000000 ] - [ 0.0041955200000000, 0.0024222900000000, 0.0054533900000000 ] - [ 0.0000066100000000, 0.0000038200000000, 0.0008306200000000 ] - [ -0.0000066100000000, 0.0000038200000000, 0.0008306200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008243000000000 ] - [ 0.0000000000000000, -0.0000076300000000, 0.0008306200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009422800000000 ] - [ 0.0000000000000000, -0.0000275100000000, 0.0008504400000000 ] - [ 0.0000238300000000, 0.0000137600000000, 0.0008504400000000 ] - [ -0.0000238300000000, 0.0000137600000000, 0.0008504400000000 ] - [ 0.0000000000000000, 0.0000192500000000, 0.0008306600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008295300000000 ] - [ 0.0000166700000000, -0.0000096300000000, 0.0008306600000000 ] - [ -0.0000166700000000, -0.0000096300000000, 0.0008306600000000 ] - [ -0.0000023700000000, -0.0000013700000000, 0.0008604100000000 ] - [ 0.0000023700000000, -0.0000013700000000, 0.0008604100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008550100000000 ] - [ 0.0000000000000000, 0.0000027400000000, 0.0008604100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0195603700000000 ] - [ 0.0000000000000000, 0.0010352500000000, 0.0025983300000000 ] - [ -0.0008965500000000, -0.0005176200000000, 0.0025983300000000 ] - [ 0.0008965500000000, -0.0005176200000000, 0.0025983300000000 ] - [ 0.0000000000000000, -0.0110232700000000, 0.0053130200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018460900000000 ] - [ -0.0095464300000000, 0.0055116300000000, 0.0053130200000000 ] - [ 0.0095464300000000, 0.0055116300000000, 0.0053130200000000 ] - [ -0.0000260500000000, -0.0000150400000000, -0.0004480000000000 ] - [ 0.0000260500000000, -0.0000150400000000, -0.0004480000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004260700000000 ] - [ 0.0000000000000000, 0.0000300800000000, -0.0004480000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003948600000000 ] - [ 0.0000000000000000, -0.0000023700000000, -0.0003742100000000 ] - [ 0.0000020500000000, 0.0000011800000000, -0.0003742100000000 ] - [ -0.0000020500000000, 0.0000011800000000, -0.0003742100000000 ] - [ 0.0000000000000000, 0.0000044700000000, -0.0004445500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004430500000000 ] - [ 0.0000038700000000, -0.0000022400000000, -0.0004445500000000 ] - [ -0.0000038700000000, -0.0000022400000000, -0.0004445500000000 ] - [ 0.0000061000000000, 0.0000035200000000, -0.0003731400000000 ] - [ -0.0000061000000000, 0.0000035200000000, -0.0003731400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003906900000000 ] - [ 0.0000000000000000, -0.0000070400000000, -0.0003731400000000 ] - [ 0.0012441300000000, 0.0007183000000000, -0.0016464500000000 ] - [ -0.0012441300000000, 0.0007183000000000, -0.0016464500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021171400000000 ] - [ 0.0000000000000000, -0.0014365900000000, -0.0016464500000000 ] - [ 0.0012071200000000, 0.0006969300000000, 0.0083119200000000 ] - [ -0.0012071200000000, 0.0006969300000000, 0.0083119200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045782500000000 ] - [ 0.0000000000000000, -0.0013938600000000, 0.0083119200000000 ] - [ 0.0000000000000000, -0.0003116100000000, -0.0018384100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024329500000000 ] - [ -0.0002698700000000, 0.0001558100000000, -0.0018384100000000 ] - [ 0.0002698700000000, 0.0001558100000000, -0.0018384100000000 ] - [ 0.0000000000000000, -0.0000015400000000, -0.0017433200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017433500000000 ] - [ -0.0000013300000000, 0.0000007700000000, -0.0017433200000000 ] - [ 0.0000013300000000, 0.0000007700000000, -0.0017433200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018214300000000 ] - [ 0.0000000000000000, -0.0000012400000000, -0.0018194900000000 ] - [ 0.0000010800000000, 0.0000006200000000, -0.0018194900000000 ] - [ -0.0000010800000000, 0.0000006200000000, -0.0018194900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014519000000000 ] - [ 0.0000000000000000, 0.0002049600000000, -0.0018486000000000 ] - [ -0.0001775000000000, -0.0001024800000000, -0.0018486000000000 ] - [ 0.0001775000000000, -0.0001024800000000, -0.0018486000000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0052081700000000, -0.0020602400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007568400000000 ] - [ -0.0045104100000000, 0.0026040900000000, -0.0020602400000000 ] - [ 0.0045104100000000, 0.0026040900000000, -0.0020602400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008988300000000 ] - [ 0.0000000000000000, 0.0018989900000000, -0.0015510100000000 ] - [ -0.0016445700000000, -0.0009494900000000, -0.0015510100000000 ] - [ 0.0016445700000000, -0.0009494900000000, -0.0015510100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013420900000000 ] - [ 0.0000000000000000, 0.0000028600000000, -0.0013425400000000 ] - [ -0.0000024800000000, -0.0000014300000000, -0.0013425400000000 ] - [ 0.0000024800000000, -0.0000014300000000, -0.0013425400000000 ] - [ 0.0003233200000000, 0.0001866700000000, -0.0017426200000000 ] - [ -0.0003233200000000, 0.0001866700000000, -0.0017426200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003692000000000 ] - [ 0.0000000000000000, -0.0003733300000000, -0.0017426200000000 ] - [ -0.0001497200000000, -0.0000864400000000, -0.0010813000000000 ] - [ 0.0001497200000000, -0.0000864400000000, -0.0010813000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020710400000000 ] - [ 0.0000000000000000, 0.0001728900000000, -0.0010813000000000 ] - [ 0.0000000000000000, 0.0000003500000000, -0.0013490700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013507400000000 ] - [ 0.0000003100000000, -0.0000001800000000, -0.0013490700000000 ] - [ -0.0000003100000000, -0.0000001800000000, -0.0013490700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0804381800000000 ] - [ 0.0000000000000000, 0.0001742400000000, 0.0045657700000000 ] - [ -0.0001509000000000, -0.0000871200000000, 0.0045657700000000 ] - [ 0.0001509000000000, -0.0000871200000000, 0.0045657700000000 ] - [ 0.0000000000000000, 0.0048810400000000, -0.0054615500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022819600000000 ] - [ 0.0042271100000000, -0.0024405200000000, -0.0054615500000000 ] - [ -0.0042271100000000, -0.0024405200000000, -0.0054615500000000 ] - [ -0.0000031300000000, -0.0000018100000000, -0.0008588700000000 ] - [ 0.0000031300000000, -0.0000018100000000, -0.0008588700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008588200000000 ] - [ 0.0000000000000000, 0.0000036100000000, -0.0008588700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009129400000000 ] - [ 0.0000000000000000, 0.0000227200000000, -0.0008164000000000 ] - [ -0.0000196700000000, -0.0000113600000000, -0.0008164000000000 ] - [ 0.0000196700000000, -0.0000113600000000, -0.0008164000000000 ] - [ 0.0000000000000000, -0.0000173900000000, -0.0008593900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008548300000000 ] - [ -0.0000150600000000, 0.0000087000000000, -0.0008593900000000 ] - [ 0.0000150600000000, 0.0000087000000000, -0.0008593900000000 ] - [ -0.0000003500000000, -0.0000002000000000, -0.0008267200000000 ] - [ 0.0000003500000000, -0.0000002000000000, -0.0008267200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008172100000000 ] - [ 0.0000000000000000, 0.0000004000000000, -0.0008267200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0209200600000000 ] - [ 0.0000000000000000, -0.0010298800000000, -0.0026653600000000 ] - [ 0.0008919000000000, 0.0005149400000000, -0.0026653600000000 ] - [ -0.0008919000000000, 0.0005149400000000, -0.0026653600000000 ] - [ 0.0000000000000000, 0.0111022200000000, -0.0051109800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017761400000000 ] - [ 0.0096148100000000, -0.0055511100000000, -0.0051109800000000 ] - [ -0.0096148100000000, -0.0055511100000000, -0.0051109800000000 ] - [ 0.0000259000000000, 0.0000149600000000, 0.0003800800000000 ] - [ -0.0000259000000000, 0.0000149600000000, 0.0003800800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003579700000000 ] - [ 0.0000000000000000, -0.0000299100000000, 0.0003800800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004602500000000 ] - [ 0.0000000000000000, 0.0000014800000000, 0.0004399700000000 ] - [ -0.0000012900000000, -0.0000007400000000, 0.0004399700000000 ] - [ 0.0000012900000000, -0.0000007400000000, 0.0004399700000000 ] - [ 0.0000000000000000, -0.0000041700000000, 0.0003783200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003765500000000 ] - [ -0.0000036100000000, 0.0000020800000000, 0.0003783200000000 ] - [ 0.0000036100000000, 0.0000020800000000, 0.0003783200000000 ] - [ -0.0000064500000000, -0.0000037200000000, 0.0004388800000000 ] - [ 0.0000064500000000, -0.0000037200000000, 0.0004388800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004566000000000 ] - [ 0.0000000000000000, 0.0000074400000000, 0.0004388800000000 ] - [ -0.0012414000000000, -0.0007167200000000, 0.0015624900000000 ] - [ 0.0012414000000000, -0.0007167200000000, 0.0015624900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020233200000000 ] - [ 0.0000000000000000, 0.0014334400000000, 0.0015624900000000 ] - [ -0.0009935800000000, -0.0005736400000000, -0.0080845200000000 ] - [ 0.0009935800000000, -0.0005736400000000, -0.0080845200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044871400000000 ] - [ 0.0000000000000000, 0.0011472900000000, -0.0080845200000000 ] - [ 0.0000000000000000, 0.0003085900000000, 0.0017679500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023578200000000 ] - [ 0.0002672500000000, -0.0001542900000000, 0.0017679500000000 ] - [ -0.0002672500000000, -0.0001542900000000, 0.0017679500000000 ] - [ 0.0000000000000000, 0.0000010900000000, 0.0018145000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018138500000000 ] - [ 0.0000009500000000, -0.0000005500000000, 0.0018145000000000 ] - [ -0.0000009500000000, -0.0000005500000000, 0.0018145000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017417000000000 ] - [ 0.0000000000000000, 0.0000014200000000, 0.0017390700000000 ] - [ -0.0000012300000000, -0.0000007100000000, 0.0017390700000000 ] - [ 0.0000012300000000, -0.0000007100000000, 0.0017390700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015222000000000 ] - [ 0.0000000000000000, -0.0002052500000000, 0.0019186900000000 ] - [ 0.0001777500000000, 0.0001026300000000, 0.0019186900000000 ] - [ -0.0001777500000000, 0.0001026300000000, 0.0019186900000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007822000000000, 0.0000008800000000, 0.0000053100000000 ] - [ 0.0011056400000000, -0.0000022100000000, 0.0000065500000000 ] - [ 0.0001700700000000, -0.0005492700000000, 0.0003777600000000 ] - [ 0.0001672600000000, 0.0005487100000000, -0.0003642600000000 ] - [ 0.0014130500000000, -0.0000010300000000, -0.0000075600000000 ] - [ -0.0012223300000000, 0.0000034300000000, -0.0000079600000000 ] - [ -0.0001428400000000, 0.0006248400000000, 0.0011079200000000 ] - [ -0.0001341600000000, -0.0006266900000000, -0.0011107200000000 ] - [ 0.0000009600000000, 0.0000002100000000, 0.0000054000000000 ] - [ 0.0000000600000000, -0.0000000500000000, 0.0000043100000000 ] - [ 0.0000006100000000, 0.0000007300000000, 0.0000038400000000 ] - [ 0.0000002200000000, 0.0000002700000000, 0.0000043900000000 ] - [ -0.0000150100000000, 0.0000579200000000, 0.0003064500000000 ] - [ -0.0000154200000000, -0.0000576200000000, -0.0003238500000000 ] - [ 0.0001377000000000, 0.0000000600000000, -0.0000060600000000 ] - [ -0.0001152700000000, -0.0000001800000000, -0.0000089500000000 ] - [ 0.0000247600000000, 0.0000085200000000, 0.0003138500000000 ] - [ 0.0000257300000000, -0.0000073400000000, -0.0003053600000000 ] - [ 0.0001704100000000, 0.0000004800000000, -0.0000002200000000 ] - [ 0.0000115200000000, 0.0000000500000000, 0.0000054700000000 ] - [ 0.0000026900000000, -0.0000005700000000, -0.0000068000000000 ] - [ -0.0000013200000000, -0.0000002200000000, -0.0000061200000000 ] - [ 0.0000002900000000, 0.0000012500000000, -0.0000069600000000 ] - [ 0.0000008700000000, -0.0000012100000000, -0.0000066900000000 ] - [ -0.0001074800000000, 0.0000045800000000, -0.0000725400000000 ] - [ -0.0013416000000000, -0.0000048700000000, -0.0000172000000000 ] - [ -0.0002093100000000, 0.0006547600000000, -0.0009102500000000 ] - [ -0.0002093600000000, -0.0006526600000000, 0.0008770900000000 ] - [ 0.0025927100000000, -0.0001204300000000, 0.0000447200000000 ] - [ -0.0005143700000000, 0.0000043300000000, 0.0000170600000000 ] - [ 0.0255714300000000, -0.0133299100000000, -0.0097993200000000 ] - [ 0.0245512400000000, 0.0126191600000000, 0.0093676900000000 ] - [ 0.0000047200000000, -0.0000034700000000, -0.0000212900000000 ] - [ 0.0000020500000000, -0.0000013600000000, -0.0000107500000000 ] - [ 0.0000030000000000, -0.0000014100000000, -0.0000161400000000 ] - [ 0.0000053100000000, -0.0000029500000000, -0.0000150700000000 ] - [ -0.0000177800000000, 0.0000028100000000, 0.0000138300000000 ] - [ 0.0000082400000000, 0.0000024500000000, 0.0000153500000000 ] - [ -0.0000027400000000, -0.0000043600000000, 0.0000160500000000 ] - [ -0.0000034700000000, 0.0000087700000000, 0.0000132600000000 ] - [ -0.0000068300000000, -0.0000027500000000, -0.0000150900000000 ] - [ 0.0000134900000000, -0.0000014000000000, -0.0000171500000000 ] - [ 0.0000049800000000, -0.0000104500000000, 0.0000093700000000 ] - [ 0.0000074000000000, 0.0000046000000000, -0.0000422100000000 ] - [ -0.0000020000000000, 0.0000007600000000, 0.0000203400000000 ] - [ -0.0000045000000000, 0.0000039500000000, 0.0000073800000000 ] - [ -0.0000060400000000, 0.0000034800000000, 0.0000129800000000 ] - [ -0.0000003500000000, 0.0000021700000000, 0.0000153900000000 ] - [ -0.0636617400000000, 0.0008584100000000, 0.0004344800000000 ] - [ 0.0064361300000000, -0.0000049700000000, -0.0000483300000000 ] - [ -0.0008020000000000, -0.0041772100000000, 0.0023954600000000 ] - [ -0.0008061000000000, 0.0041727800000000, -0.0024463900000000 ] - [ -0.0002600800000000, -0.0000110500000000, 0.0000267700000000 ] - [ -0.0006019500000000, 0.0000014300000000, 0.0000337500000000 ] - [ 0.0032598600000000, -0.0020430200000000, 0.0065015500000000 ] - [ 0.0032247700000000, 0.0020015300000000, -0.0063723000000000 ] - [ 0.0000012200000000, 0.0000017500000000, -0.0000388300000000 ] - [ 0.0000006100000000, -0.0000019300000000, -0.0000265900000000 ] - [ 0.0000028100000000, 0.0000002000000000, -0.0000324800000000 ] - [ -0.0000023000000000, -0.0000001600000000, -0.0000325500000000 ] - [ -0.0000029600000000, 0.0000000800000000, 0.0000329400000000 ] - [ 0.0000039200000000, 0.0000000800000000, 0.0000331900000000 ] - [ 0.0000014900000000, -0.0000011600000000, 0.0000334900000000 ] - [ 0.0000013300000000, 0.0000017000000000, 0.0000328400000000 ] - [ -0.0000019800000000, -0.0000002400000000, -0.0000331000000000 ] - [ 0.0000032700000000, -0.0000003200000000, -0.0000329400000000 ] - [ 0.0000012700000000, -0.0000021700000000, -0.0000382500000000 ] - [ 0.0000013300000000, 0.0000018000000000, -0.0000278800000000 ] - [ 0.0000020100000000, 0.0000099100000000, 0.0000270100000000 ] - [ 0.0000016100000000, -0.0000092800000000, 0.0000385100000000 ] - [ 0.0000173000000000, 0.0000004800000000, 0.0000330700000000 ] - [ -0.0000147900000000, 0.0000003000000000, 0.0000328900000000 ] - [ 0.0008252900000000, 0.0033289000000000, -0.0034357000000000 ] - [ 0.0008178100000000, -0.0033261300000000, 0.0033186300000000 ] - [ 0.0050035500000000, 0.0000087500000000, -0.0000298800000000 ] - [ -0.0049416200000000, 0.0000080900000000, -0.0000425900000000 ] - [ -0.0000710700000000, -0.0000270400000000, 0.0000401700000000 ] - [ -0.0000667900000000, 0.0000270900000000, 0.0000430100000000 ] - [ 0.0004742700000000, 0.0000007100000000, 0.0000387000000000 ] - [ -0.0000219000000000, 0.0000037100000000, 0.0000384200000000 ] - [ 0.0001148200000000, -0.0000009300000000, -0.0000352700000000 ] - [ -0.0001123200000000, 0.0000011200000000, -0.0000367900000000 ] - [ 0.0000096400000000, 0.0000592400000000, -0.0002047800000000 ] - [ 0.0000133500000000, -0.0000599800000000, 0.0001316800000000 ] - [ -0.0000023500000000, -0.0000013500000000, 0.0000422200000000 ] - [ 0.0000036700000000, 0.0000000600000000, 0.0000407700000000 ] - [ -0.0000008300000000, -0.0000009200000000, 0.0000435800000000 ] - [ 0.0000015200000000, 0.0000022700000000, 0.0000407200000000 ] - [ -0.0000017200000000, 0.0000001800000000, -0.0000399300000000 ] - [ 0.0000021700000000, -0.0000010200000000, -0.0000383900000000 ] - [ 0.0000012200000000, -0.0000006100000000, -0.0000386300000000 ] - [ -0.0000010300000000, 0.0000016400000000, -0.0000388700000000 ] - [ -0.0000940000000000, 0.0000006100000000, 0.0000414300000000 ] - [ 0.0000889200000000, -0.0000013600000000, 0.0000413600000000 ] - [ 0.0000070100000000, -0.0000477900000000, -0.0000519700000000 ] - [ 0.0000032700000000, 0.0000490200000000, 0.0001325500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0015448500000000, -0.0006476900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003126700000000 ] - [ -0.0013378800000000, 0.0007724200000000, -0.0006476900000000 ] - [ 0.0013378800000000, 0.0007724200000000, -0.0006476900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011802500000000 ] - [ 0.0000000000000000, -0.0005087600000000, 0.0000276200000000 ] - [ 0.0004406000000000, 0.0002543800000000, 0.0000276200000000 ] - [ -0.0004406000000000, 0.0002543800000000, 0.0000276200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006513800000000 ] - [ 0.0000000000000000, 0.0000006300000000, -0.0006525300000000 ] - [ -0.0000005500000000, -0.0000003200000000, -0.0006525300000000 ] - [ 0.0000005500000000, -0.0000003200000000, -0.0006525300000000 ] - [ 0.0000165200000000, 0.0000095400000000, -0.0006830300000000 ] - [ -0.0000165200000000, 0.0000095400000000, -0.0006830300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004036800000000 ] - [ 0.0000000000000000, -0.0000190800000000, -0.0006830300000000 ] - [ 0.0002725900000000, 0.0001573800000000, -0.0006323000000000 ] - [ -0.0002725900000000, 0.0001573800000000, -0.0006323000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007567400000000 ] - [ 0.0000000000000000, -0.0003147600000000, -0.0006323000000000 ] - [ 0.0000000000000000, -0.0000020700000000, -0.0006595100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006596800000000 ] - [ -0.0000017900000000, 0.0000010300000000, -0.0006595100000000 ] - [ 0.0000017900000000, 0.0000010300000000, -0.0006595100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0208736000000000 ] - [ 0.0000000000000000, 0.0006836200000000, 0.0026150200000000 ] - [ -0.0005920300000000, -0.0003418100000000, 0.0026150200000000 ] - [ 0.0005920300000000, -0.0003418100000000, 0.0026150200000000 ] - [ 0.0000000000000000, -0.0097925400000000, 0.0052686900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018256400000000 ] - [ -0.0084805900000000, 0.0048962700000000, 0.0052686900000000 ] - [ 0.0084805900000000, 0.0048962700000000, 0.0052686900000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0004249300000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0004249300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004254600000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0004249300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004133900000000 ] - [ 0.0000000000000000, 0.0000002500000000, -0.0003898800000000 ] - [ -0.0000002200000000, -0.0000001200000000, -0.0003898800000000 ] - [ 0.0000002200000000, -0.0000001200000000, -0.0003898800000000 ] - [ 0.0000000000000000, 0.0000354800000000, -0.0004288600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004046600000000 ] - [ 0.0000307200000000, -0.0000177400000000, -0.0004288600000000 ] - [ -0.0000307200000000, -0.0000177400000000, -0.0004288600000000 ] - [ -0.0000017000000000, -0.0000009800000000, -0.0003895300000000 ] - [ 0.0000017000000000, -0.0000009800000000, -0.0003895300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004046600000000 ] - [ 0.0000000000000000, 0.0000019600000000, -0.0003895300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0454275100000000 ] - [ 0.0000000000000000, -0.0027907400000000, -0.0028263800000000 ] - [ 0.0024168600000000, 0.0013953700000000, -0.0028263800000000 ] - [ -0.0024168600000000, 0.0013953700000000, -0.0028263800000000 ] - [ 0.0000000000000000, 0.0074660600000000, -0.0017318400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016099700000000 ] - [ 0.0064657900000000, -0.0037330300000000, -0.0017318400000000 ] - [ -0.0064657900000000, -0.0037330300000000, -0.0017318400000000 ] - [ 0.0000054400000000, 0.0000031400000000, 0.0001697200000000 ] - [ -0.0000054400000000, 0.0000031400000000, 0.0001697200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001652600000000 ] - [ 0.0000000000000000, -0.0000062800000000, 0.0001697200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002405600000000 ] - [ 0.0000000000000000, -0.0000005000000000, 0.0002341300000000 ] - [ 0.0000004300000000, 0.0000002500000000, 0.0002341300000000 ] - [ -0.0000004300000000, 0.0000002500000000, 0.0002341300000000 ] - [ 0.0000000000000000, 0.0000069900000000, 0.0001702500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001658800000000 ] - [ 0.0000060500000000, -0.0000034900000000, 0.0001702500000000 ] - [ -0.0000060500000000, -0.0000034900000000, 0.0001702500000000 ] - [ -0.0000058900000000, -0.0000034000000000, 0.0002366900000000 ] - [ 0.0000058900000000, -0.0000034000000000, 0.0002366900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002420300000000 ] - [ 0.0000000000000000, 0.0000068100000000, 0.0002366900000000 ] - [ -0.0038858100000000, -0.0022434700000000, 0.0033468100000000 ] - [ 0.0038858100000000, -0.0022434700000000, 0.0033468100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033999600000000 ] - [ 0.0000000000000000, 0.0044869500000000, 0.0033468100000000 ] - [ 0.0035570100000000, 0.0020536400000000, 0.0015856500000000 ] - [ -0.0035570100000000, 0.0020536400000000, 0.0015856500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006441400000000 ] - [ 0.0000000000000000, -0.0041072900000000, 0.0015856500000000 ] - [ 0.0000000000000000, 0.0000724800000000, 0.0008662000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008927100000000 ] - [ 0.0000627700000000, -0.0000362400000000, 0.0008662000000000 ] - [ -0.0000627700000000, -0.0000362400000000, 0.0008662000000000 ] - [ 0.0000000000000000, 0.0000003200000000, 0.0009053100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009059000000000 ] - [ 0.0000002800000000, -0.0000001600000000, 0.0009053100000000 ] - [ -0.0000002800000000, -0.0000001600000000, 0.0009053100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008282400000000 ] - [ 0.0000000000000000, -0.0000034700000000, 0.0008307100000000 ] - [ 0.0000030000000000, 0.0000017300000000, 0.0008307100000000 ] - [ -0.0000030000000000, 0.0000017300000000, 0.0008307100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015067300000000 ] - [ 0.0000000000000000, 0.0000135500000000, 0.0006255600000000 ] - [ -0.0000117300000000, -0.0000067700000000, 0.0006255600000000 ] - [ 0.0000117300000000, -0.0000067700000000, 0.0006255600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0015520900000000, 0.0006633200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003251400000000 ] - [ 0.0013441500000000, -0.0007760500000000, 0.0006633200000000 ] - [ -0.0013441500000000, -0.0007760500000000, 0.0006633200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011911900000000 ] - [ 0.0000000000000000, 0.0005173400000000, -0.0000385100000000 ] - [ -0.0004480300000000, -0.0002586700000000, -0.0000385100000000 ] - [ 0.0004480300000000, -0.0002586700000000, -0.0000385100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006624000000000 ] - [ 0.0000000000000000, -0.0000010200000000, 0.0006620600000000 ] - [ 0.0000008800000000, 0.0000005100000000, 0.0006620600000000 ] - [ -0.0000008800000000, 0.0000005100000000, 0.0006620600000000 ] - [ -0.0000160500000000, -0.0000092700000000, 0.0006720000000000 ] - [ 0.0000160500000000, -0.0000092700000000, 0.0006720000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003967700000000 ] - [ 0.0000000000000000, 0.0000185300000000, 0.0006720000000000 ] - [ -0.0002825600000000, -0.0001631400000000, 0.0006413200000000 ] - [ 0.0002825600000000, -0.0001631400000000, 0.0006413200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007537000000000 ] - [ 0.0000000000000000, 0.0003262800000000, 0.0006413200000000 ] - [ 0.0000000000000000, 0.0000015100000000, 0.0006530800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006534400000000 ] - [ 0.0000013000000000, -0.0000007500000000, 0.0006530800000000 ] - [ -0.0000013000000000, -0.0000007500000000, 0.0006530800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0196068600000000 ] - [ 0.0000000000000000, -0.0006864100000000, -0.0026518700000000 ] - [ 0.0005944500000000, 0.0003432000000000, -0.0026518700000000 ] - [ -0.0005944500000000, 0.0003432000000000, -0.0026518700000000 ] - [ 0.0000000000000000, 0.0098001800000000, -0.0051574300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017955600000000 ] - [ 0.0084872100000000, -0.0049000900000000, -0.0051574300000000 ] - [ -0.0084872100000000, -0.0049000900000000, -0.0051574300000000 ] - [ 0.0000025600000000, 0.0000014800000000, 0.0003960800000000 ] - [ -0.0000025600000000, 0.0000014800000000, 0.0003960800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003929400000000 ] - [ 0.0000000000000000, -0.0000029600000000, 0.0003960800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004413400000000 ] - [ 0.0000000000000000, -0.0000030100000000, 0.0004226400000000 ] - [ 0.0000026100000000, 0.0000015100000000, 0.0004226400000000 ] - [ -0.0000026100000000, 0.0000015100000000, 0.0004226400000000 ] - [ 0.0000000000000000, -0.0000343800000000, 0.0003982900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003778800000000 ] - [ -0.0000297700000000, 0.0000171900000000, 0.0003982900000000 ] - [ 0.0000297700000000, 0.0000171900000000, 0.0003982900000000 ] - [ -0.0000011500000000, -0.0000006600000000, 0.0004224400000000 ] - [ 0.0000011500000000, -0.0000006600000000, 0.0004224400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004428300000000 ] - [ 0.0000000000000000, 0.0000013300000000, 0.0004224400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0439276100000000 ] - [ 0.0000000000000000, 0.0027971600000000, 0.0027454700000000 ] - [ -0.0024224100000000, -0.0013985800000000, 0.0027454700000000 ] - [ 0.0024224100000000, -0.0013985800000000, 0.0027454700000000 ] - [ 0.0000000000000000, -0.0073980400000000, 0.0017983800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016704500000000 ] - [ -0.0064068900000000, 0.0036990200000000, 0.0017983800000000 ] - [ 0.0064068900000000, 0.0036990200000000, 0.0017983800000000 ] - [ -0.0000051100000000, -0.0000029500000000, -0.0002359100000000 ] - [ 0.0000051100000000, -0.0000029500000000, -0.0002359100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002320800000000 ] - [ 0.0000000000000000, 0.0000059000000000, -0.0002359100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001749000000000 ] - [ 0.0000000000000000, 0.0000001600000000, -0.0001680500000000 ] - [ -0.0000001400000000, -0.0000000800000000, -0.0001680500000000 ] - [ 0.0000001400000000, -0.0000000800000000, -0.0001680500000000 ] - [ 0.0000000000000000, -0.0000070700000000, -0.0002349800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002312100000000 ] - [ -0.0000061300000000, 0.0000035400000000, -0.0002349800000000 ] - [ 0.0000061300000000, 0.0000035400000000, -0.0002349800000000 ] - [ 0.0000057100000000, 0.0000033000000000, -0.0001714100000000 ] - [ -0.0000057100000000, 0.0000033000000000, -0.0001714100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001766800000000 ] - [ 0.0000000000000000, -0.0000066000000000, -0.0001714100000000 ] - [ 0.0039694600000000, 0.0022917700000000, -0.0034616300000000 ] - [ -0.0039694600000000, 0.0022917700000000, -0.0034616300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034544200000000 ] - [ 0.0000000000000000, -0.0045835400000000, -0.0034616300000000 ] - [ -0.0035704300000000, -0.0020613900000000, -0.0015068600000000 ] - [ 0.0035704300000000, -0.0020613900000000, -0.0015068600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007210500000000 ] - [ 0.0000000000000000, 0.0041227700000000, -0.0015068600000000 ] - [ 0.0000000000000000, -0.0000738300000000, -0.0009370600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009649300000000 ] - [ -0.0000639400000000, 0.0000369200000000, -0.0009370600000000 ] - [ 0.0000639400000000, 0.0000369200000000, -0.0009370600000000 ] - [ 0.0000000000000000, -0.0000019500000000, -0.0008306000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008312700000000 ] - [ -0.0000016900000000, 0.0000009800000000, -0.0008306000000000 ] - [ 0.0000016900000000, 0.0000009800000000, -0.0008306000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009071600000000 ] - [ 0.0000000000000000, 0.0000044600000000, -0.0009091300000000 ] - [ -0.0000038600000000, -0.0000022300000000, -0.0009091300000000 ] - [ 0.0000038600000000, -0.0000022300000000, -0.0009091300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014505300000000 ] - [ 0.0000000000000000, -0.0000137600000000, -0.0005486900000000 ] - [ 0.0000119100000000, 0.0000068800000000, -0.0005486900000000 ] - [ -0.0000119100000000, 0.0000068800000000, -0.0005486900000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000800500000000, 0.0004244700000000, -0.0001172400000000 ] - [ -0.0000828400000000, -0.0004228200000000, 0.0001258000000000 ] - [ 0.0006522900000000, 0.0000013500000000, 0.0000043500000000 ] - [ -0.0008074300000000, 0.0000005900000000, 0.0000026900000000 ] - [ 0.0191759300000000, 0.0067924400000000, 0.0058508200000000 ] - [ 0.0206398200000000, -0.0076441100000000, -0.0063382700000000 ] - [ -0.0000014400000000, -0.0000250100000000, 0.0000035000000000 ] - [ 0.0074091100000000, 0.0000796400000000, -0.0000133500000000 ] - [ 0.0000003700000000, 0.0000017600000000, 0.0000101700000000 ] - [ -0.0000005400000000, -0.0000017500000000, -0.0000111800000000 ] - [ 0.0000031200000000, 0.0000006300000000, 0.0000001400000000 ] - [ -0.0000031600000000, 0.0000001700000000, -0.0000007100000000 ] - [ -0.0000628500000000, 0.0000001000000000, -0.0000118400000000 ] - [ 0.0000545900000000, -0.0000004600000000, -0.0000117200000000 ] - [ -0.0000033300000000, -0.0000335400000000, -0.0001985200000000 ] - [ -0.0000039700000000, 0.0000337200000000, 0.0001756100000000 ] - [ 0.0146262900000000, -0.0000146700000000, -0.0000207500000000 ] - [ -0.0065001500000000, 0.0000020300000000, 0.0000341200000000 ] - [ -0.0000902500000000, 0.0037266200000000, 0.0020834900000000 ] - [ -0.0000448100000000, -0.0037009200000000, -0.0020584900000000 ] - [ 0.0000038400000000, -0.0000220600000000, -0.0000131300000000 ] - [ 0.0000039900000000, 0.0000214400000000, -0.0000034900000000 ] - [ -0.0000338000000000, -0.0000002100000000, -0.0000085600000000 ] - [ 0.0000404300000000, -0.0000001400000000, -0.0000081100000000 ] - [ -0.0001308500000000, -0.0007799100000000, 0.0012232000000000 ] - [ -0.0001339400000000, 0.0007856800000000, -0.0012638800000000 ] - [ -0.0015079500000000, 0.0000037900000000, 0.0000001600000000 ] - [ 0.0012234100000000, -0.0000075600000000, -0.0000313700000000 ] - [ 0.0050389800000000, -0.0027366800000000, -0.0009947800000000 ] - [ 0.0052665600000000, 0.0028629500000000, 0.0012065900000000 ] - [ 0.0003040000000000, 0.0000797300000000, -0.0000314900000000 ] - [ 0.0001033200000000, 0.0000002400000000, 0.0000190800000000 ] - [ 0.0000041400000000, -0.0000025600000000, -0.0000175900000000 ] - [ 0.0000024000000000, -0.0000020800000000, -0.0000149700000000 ] - [ 0.0000024400000000, -0.0000020300000000, -0.0000149900000000 ] - [ 0.0000034300000000, -0.0000026600000000, -0.0000168100000000 ] - [ -0.0000014900000000, 0.0000065200000000, 0.0000128600000000 ] - [ -0.0000052000000000, -0.0000016200000000, 0.0000101900000000 ] - [ 0.0000042800000000, 0.0000032700000000, 0.0000116100000000 ] - [ -0.0000103600000000, 0.0000011500000000, 0.0000118300000000 ] - [ 0.0000325800000000, 0.0003203700000000, -0.0002842700000000 ] - [ 0.0000387000000000, -0.0003283700000000, 0.0002509300000000 ] - [ 0.0005974200000000, -0.0000028400000000, -0.0000156000000000 ] - [ -0.0006352600000000, 0.0000005300000000, -0.0000183900000000 ] - [ 0.0000227700000000, 0.0000018600000000, 0.0000120900000000 ] - [ -0.0000036500000000, 0.0000024500000000, 0.0000083800000000 ] - [ 0.0000039400000000, 0.0000076700000000, -0.0001669200000000 ] - [ 0.0000050700000000, -0.0000017400000000, 0.0001902500000000 ] - [ 0.0008180400000000, 0.0033188300000000, -0.0039439200000000 ] - [ 0.0008235300000000, -0.0033360600000000, 0.0039113800000000 ] - [ 0.0050022100000000, -0.0000230100000000, -0.0000262200000000 ] - [ -0.0049424300000000, -0.0000078100000000, -0.0000523800000000 ] - [ -0.0000814900000000, 0.0000310900000000, -0.0035252800000000 ] - [ -0.0000553200000000, -0.0000235900000000, 0.0036015000000000 ] - [ -0.0000210100000000, -0.0000002700000000, 0.0000340500000000 ] - [ 0.0004743900000000, 0.0000034800000000, 0.0000296200000000 ] - [ -0.0000031900000000, -0.0000001900000000, -0.0000317100000000 ] - [ 0.0000018600000000, 0.0000001200000000, -0.0000319200000000 ] - [ -0.0000006900000000, -0.0000015100000000, -0.0000282300000000 ] - [ -0.0000002600000000, 0.0000012300000000, -0.0000351600000000 ] - [ 0.0000004800000000, 0.0000010500000000, 0.0000332700000000 ] - [ 0.0000001700000000, -0.0000010500000000, 0.0000349100000000 ] - [ 0.0000022900000000, 0.0000003700000000, 0.0000342900000000 ] - [ -0.0000014600000000, 0.0000001400000000, 0.0000342500000000 ] - [ 0.0000096000000000, 0.0000593100000000, 0.0000324200000000 ] - [ 0.0000118800000000, -0.0000608700000000, -0.0000945600000000 ] - [ 0.0001148100000000, -0.0000004800000000, -0.0000315600000000 ] - [ -0.0001140700000000, 0.0000009600000000, -0.0000310600000000 ] - [ -0.0000945900000000, 0.0000005800000000, 0.0000380000000000 ] - [ 0.0000884600000000, 0.0000011700000000, 0.0000335700000000 ] - [ 0.0000046500000000, -0.0000486000000000, 0.0000219500000000 ] - [ 0.0000053800000000, 0.0000478700000000, 0.0000459900000000 ] - [ -0.1162892400000000, 0.0007380600000000, 0.0004005500000000 ] - [ 0.0390460100000000, 0.0000160400000000, -0.0000375700000000 ] - [ 0.0031550900000000, -0.0208021100000000, 0.0040902300000000 ] - [ 0.0030529600000000, 0.0206982300000000, -0.0042183500000000 ] - [ -0.0006825700000000, -0.0000021800000000, 0.0000434900000000 ] - [ 0.0008925900000000, 0.0000033000000000, 0.0000404300000000 ] - [ 0.0000223100000000, -0.0005002700000000, 0.0000540100000000 ] - [ 0.0000328800000000, 0.0004986200000000, 0.0000297600000000 ] - [ -0.0000027100000000, -0.0000430400000000, 0.0000466200000000 ] - [ -0.0000002200000000, 0.0000422900000000, -0.0001076100000000 ] - [ -0.0000755100000000, -0.0000006100000000, -0.0000302000000000 ] - [ 0.0000709800000000, 0.0000008200000000, -0.0000308600000000 ] - [ -0.0000008000000000, 0.0000024200000000, 0.0000400700000000 ] - [ 0.0000010000000000, -0.0000020300000000, 0.0000452700000000 ] - [ 0.0000039500000000, -0.0000009000000000, 0.0000427800000000 ] - [ -0.0000031900000000, 0.0000001200000000, 0.0000421800000000 ] - [ -0.0000013500000000, 0.0000424100000000, -0.0000510100000000 ] - [ -0.0000021400000000, -0.0000422300000000, -0.0000092700000000 ] - [ 0.0000700200000000, 0.0000001000000000, -0.0000312300000000 ] - [ -0.0000750900000000, -0.0000004000000000, -0.0000312900000000 ] - [ 0.0024368000000000, 0.0017290600000000, 0.0158492100000000 ] - [ 0.0023729400000000, -0.0017439200000000, -0.0159135200000000 ] - [ -0.0005850400000000, 0.0000132800000000, 0.0000221700000000 ] - [ -0.0006028000000000, -0.0000372600000000, 0.0000994700000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002443000000000, 0.0001410400000000, -0.0027386600000000 ] - [ 0.0002443000000000, 0.0001410400000000, -0.0027386600000000 ] - [ 0.0000000000000000, -0.0002820900000000, -0.0027386600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029856600000000 ] - [ 0.0032746400000000, 0.0018906100000000, 0.0198879200000000 ] - [ -0.0032746400000000, 0.0018906100000000, 0.0198879200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0083875500000000 ] - [ 0.0000000000000000, -0.0037812200000000, 0.0198879200000000 ] - [ -0.0000037700000000, -0.0000021700000000, -0.0028323700000000 ] - [ 0.0000037700000000, -0.0000021700000000, -0.0028323700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028470000000000 ] - [ 0.0000000000000000, 0.0000043500000000, -0.0028323700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027666400000000 ] - [ 0.0000000000000000, -0.0000429200000000, -0.0028863500000000 ] - [ 0.0000371700000000, 0.0000214600000000, -0.0028863500000000 ] - [ -0.0000371700000000, 0.0000214600000000, -0.0028863500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0305019500000000 ] - [ 0.0000000000000000, 0.0017810800000000, 0.0048947000000000 ] - [ -0.0015424600000000, -0.0008905400000000, 0.0048947000000000 ] - [ 0.0015424600000000, -0.0008905400000000, 0.0048947000000000 ] - [ 0.0000416200000000, -0.0000240300000000, -0.0028567900000000 ] - [ -0.0000416200000000, -0.0000240300000000, -0.0028567900000000 ] - [ 0.0000000000000000, 0.0000480600000000, -0.0028567900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028364700000000 ] - [ 0.0005271000000000, 0.0003043200000000, -0.0016249100000000 ] - [ -0.0005271000000000, 0.0003043200000000, -0.0016249100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020580700000000 ] - [ 0.0000000000000000, -0.0006086500000000, -0.0016249100000000 ] - [ -0.0051391800000000, 0.0029671000000000, 0.0083001000000000 ] - [ 0.0051391800000000, 0.0029671000000000, 0.0083001000000000 ] - [ 0.0000000000000000, -0.0059342100000000, 0.0083001000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045555100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017949800000000 ] - [ 0.0000000000000000, 0.0000016800000000, -0.0017918100000000 ] - [ -0.0000014600000000, -0.0000008400000000, -0.0017918100000000 ] - [ 0.0000014600000000, -0.0000008400000000, -0.0017918100000000 ] - [ -0.0000030400000000, -0.0000017500000000, -0.0017648000000000 ] - [ 0.0000030400000000, -0.0000017500000000, -0.0017648000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017626300000000 ] - [ 0.0000000000000000, 0.0000035100000000, -0.0017648000000000 ] - [ -0.0005314600000000, 0.0003068400000000, -0.0018124600000000 ] - [ 0.0005314600000000, 0.0003068400000000, -0.0018124600000000 ] - [ 0.0000000000000000, -0.0006136800000000, -0.0018124600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024068700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014719600000000 ] - [ 0.0000000000000000, -0.0000161700000000, -0.0018664400000000 ] - [ 0.0000140000000000, 0.0000080800000000, -0.0018664400000000 ] - [ -0.0000140000000000, 0.0000080800000000, -0.0018664400000000 ] - [ -0.0033946800000000, -0.0019599200000000, 0.0033892700000000 ] - [ 0.0033946800000000, -0.0019599200000000, 0.0033892700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034084100000000 ] - [ 0.0000000000000000, 0.0039198400000000, 0.0033892700000000 ] - [ -0.0000103800000000, 0.0000059900000000, 0.0015883500000000 ] - [ 0.0000103800000000, 0.0000059900000000, 0.0015883500000000 ] - [ 0.0000000000000000, -0.0000119900000000, 0.0015883500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006511600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008313400000000 ] - [ 0.0000000000000000, -0.0000002600000000, 0.0008345800000000 ] - [ 0.0000002200000000, 0.0000001300000000, 0.0008345800000000 ] - [ -0.0000002200000000, 0.0000001300000000, 0.0008345800000000 ] - [ -0.0000010400000000, -0.0000006000000000, 0.0009006100000000 ] - [ 0.0000010400000000, -0.0000006000000000, 0.0009006100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009011600000000 ] - [ 0.0000000000000000, 0.0000012000000000, 0.0009006100000000 ] - [ -0.0001683300000000, 0.0000971900000000, 0.0008664500000000 ] - [ 0.0001683300000000, 0.0000971900000000, 0.0008664500000000 ] - [ 0.0000000000000000, -0.0001943700000000, 0.0008664500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008946600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015136300000000 ] - [ 0.0000000000000000, 0.0001053800000000, 0.0006214600000000 ] - [ -0.0000912600000000, -0.0000526900000000, 0.0006214600000000 ] - [ 0.0000912600000000, -0.0000526900000000, 0.0006214600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1184176200000000 ] - [ 0.0000000000000000, -0.0048172200000000, -0.0183813400000000 ] - [ 0.0041718300000000, 0.0024086100000000, -0.0183813400000000 ] - [ -0.0041718300000000, 0.0024086100000000, -0.0183813400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038143000000000 ] - [ 0.0000000000000000, -0.0000073200000000, 0.0037351600000000 ] - [ 0.0000063400000000, 0.0000036600000000, 0.0037351600000000 ] - [ -0.0000063400000000, 0.0000036600000000, 0.0037351600000000 ] - [ 0.0000200100000000, -0.0000115500000000, 0.0036999800000000 ] - [ -0.0000200100000000, -0.0000115500000000, 0.0036999800000000 ] - [ 0.0000000000000000, 0.0000231100000000, 0.0036999800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037904900000000 ] - [ -0.0000027900000000, 0.0000016100000000, 0.0037953000000000 ] - [ 0.0000027900000000, 0.0000016100000000, 0.0037953000000000 ] - [ 0.0000000000000000, -0.0000032300000000, 0.0037953000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037849500000000 ] - [ -0.0000748400000000, -0.0000432100000000, 0.0036956600000000 ] - [ 0.0000748400000000, -0.0000432100000000, 0.0036956600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037850000000000 ] - [ 0.0000000000000000, 0.0000864200000000, 0.0036956600000000 ] - [ 0.0157700100000000, 0.0091048200000000, 0.0081584600000000 ] - [ -0.0157700100000000, 0.0091048200000000, 0.0081584600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036060300000000 ] - [ 0.0000000000000000, -0.0182096400000000, 0.0081584600000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002473700000000, -0.0001428200000000, 0.0027595200000000 ] - [ -0.0002473700000000, -0.0001428200000000, 0.0027595200000000 ] - [ 0.0000000000000000, 0.0002856400000000, 0.0027595200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029996300000000 ] - [ -0.0034368600000000, -0.0019842700000000, -0.0199761900000000 ] - [ 0.0034368600000000, -0.0019842700000000, -0.0199761900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0084133200000000 ] - [ 0.0000000000000000, 0.0039685400000000, -0.0199761900000000 ] - [ 0.0000039200000000, 0.0000022600000000, 0.0028483800000000 ] - [ -0.0000039200000000, 0.0000022600000000, 0.0028483800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028613900000000 ] - [ 0.0000000000000000, -0.0000045200000000, 0.0028483800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027571600000000 ] - [ 0.0000000000000000, 0.0000432700000000, 0.0028782900000000 ] - [ -0.0000374700000000, -0.0000216400000000, 0.0028782900000000 ] - [ 0.0000374700000000, -0.0000216400000000, 0.0028782900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0331396600000000 ] - [ 0.0000000000000000, -0.0017793700000000, -0.0049277100000000 ] - [ 0.0015409800000000, 0.0008896900000000, -0.0049277100000000 ] - [ -0.0015409800000000, 0.0008896900000000, -0.0049277100000000 ] - [ -0.0000415200000000, 0.0000239700000000, 0.0028504100000000 ] - [ 0.0000415200000000, 0.0000239700000000, 0.0028504100000000 ] - [ 0.0000000000000000, -0.0000479400000000, 0.0028504100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028324600000000 ] - [ -0.0005190500000000, -0.0002996800000000, 0.0015836100000000 ] - [ 0.0005190500000000, -0.0002996800000000, 0.0015836100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020837700000000 ] - [ 0.0000000000000000, 0.0005993500000000, 0.0015836100000000 ] - [ 0.0049455500000000, -0.0028553200000000, -0.0080945900000000 ] - [ -0.0049455500000000, -0.0028553200000000, -0.0080945900000000 ] - [ 0.0000000000000000, 0.0057106300000000, -0.0080945900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0045067600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017665700000000 ] - [ 0.0000000000000000, 0.0000020500000000, 0.0017644200000000 ] - [ -0.0000017700000000, -0.0000010200000000, 0.0017644200000000 ] - [ 0.0000017700000000, -0.0000010200000000, 0.0017644200000000 ] - [ 0.0000048000000000, 0.0000027700000000, 0.0017962100000000 ] - [ -0.0000048000000000, 0.0000027700000000, 0.0017962100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017978400000000 ] - [ 0.0000000000000000, -0.0000055400000000, 0.0017962100000000 ] - [ 0.0005345900000000, -0.0003086400000000, 0.0017922000000000 ] - [ -0.0005345900000000, -0.0003086400000000, 0.0017922000000000 ] - [ 0.0000000000000000, 0.0006172900000000, 0.0017922000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023818100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015017500000000 ] - [ 0.0000000000000000, 0.0000116200000000, 0.0019017100000000 ] - [ -0.0000100700000000, -0.0000058100000000, 0.0019017100000000 ] - [ 0.0000100700000000, -0.0000058100000000, 0.0019017100000000 ] - [ 0.0033602400000000, 0.0019400400000000, -0.0034158900000000 ] - [ -0.0033602400000000, 0.0019400400000000, -0.0034158900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034442200000000 ] - [ 0.0000000000000000, -0.0038800700000000, -0.0034158900000000 ] - [ -0.0000124300000000, 0.0000071700000000, -0.0015056200000000 ] - [ 0.0000124300000000, 0.0000071700000000, -0.0015056200000000 ] - [ 0.0000000000000000, -0.0000143500000000, -0.0015056200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007130000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009002400000000 ] - [ 0.0000000000000000, 0.0000011000000000, -0.0009024700000000 ] - [ -0.0000009500000000, -0.0000005500000000, -0.0009024700000000 ] - [ 0.0000009500000000, -0.0000005500000000, -0.0009024700000000 ] - [ 0.0000014500000000, 0.0000008400000000, -0.0008362200000000 ] - [ -0.0000014500000000, 0.0000008400000000, -0.0008362200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008358700000000 ] - [ 0.0000000000000000, -0.0000016800000000, -0.0008362200000000 ] - [ 0.0001692500000000, -0.0000977200000000, -0.0009342700000000 ] - [ -0.0001692500000000, -0.0000977200000000, -0.0009342700000000 ] - [ 0.0000000000000000, 0.0001954300000000, -0.0009342700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009611200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014447400000000 ] - [ 0.0000000000000000, -0.0001070200000000, -0.0005534400000000 ] - [ 0.0000926900000000, 0.0000535100000000, -0.0005534400000000 ] - [ -0.0000926900000000, 0.0000535100000000, -0.0005534400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1208792200000000 ] - [ 0.0000000000000000, 0.0047752400000000, 0.0182797100000000 ] - [ -0.0041354800000000, -0.0023876200000000, 0.0182797100000000 ] - [ 0.0041354800000000, -0.0023876200000000, 0.0182797100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037454400000000 ] - [ 0.0000000000000000, 0.0000239400000000, -0.0036734400000000 ] - [ -0.0000207300000000, -0.0000119700000000, -0.0036734400000000 ] - [ 0.0000207300000000, -0.0000119700000000, -0.0036734400000000 ] - [ -0.0000216400000000, 0.0000124900000000, -0.0037762800000000 ] - [ 0.0000216400000000, 0.0000124900000000, -0.0037762800000000 ] - [ 0.0000000000000000, -0.0000249800000000, -0.0037762800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038653600000000 ] - [ 0.0000039800000000, -0.0000023000000000, -0.0037236700000000 ] - [ -0.0000039800000000, -0.0000023000000000, -0.0037236700000000 ] - [ 0.0000000000000000, 0.0000046000000000, -0.0037236700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037134000000000 ] - [ 0.0000778100000000, 0.0000449200000000, -0.0037803400000000 ] - [ -0.0000778100000000, 0.0000449200000000, -0.0037803400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038713000000000 ] - [ 0.0000000000000000, -0.0000898500000000, -0.0037803400000000 ] - [ -0.0159909900000000, -0.0092324000000000, -0.0081713500000000 ] - [ 0.0159909900000000, -0.0092324000000000, -0.0081713500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037178800000000 ] - [ 0.0000000000000000, 0.0184648000000000, -0.0081713500000000 ]