# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d682f2cd-ae38-4ccb-9c88-df23c44f960f/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 Y(BiO2)3 / R-3 (148) / materials id 754107](https://mdr.nims.go.jp/datasets/c9bc2998-7932-471d-ac09-0fa23d26a069) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.025586960000005, 2.901524023333330, 3.773260333333329 ] # a - [ -5.025586989999995, 2.901523963333331, 3.773260333333329 ] # b - [ 0.000000030000005, -5.803047986666670, 3.773260333333329 ] # c points: - symbol: Y # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 - symbol: Y # 2 coordinates: [ 0.500000000000000, 0.500000000000002, 0.500000000000000 ] mass: 88.905850 - symbol: Bi # 3 coordinates: [ 0.443973930000000, 0.929577030000002, 0.748859310000000 ] mass: 208.980400 - symbol: Bi # 4 coordinates: [ 0.929577030000000, 0.748859310000002, 0.443973930000000 ] mass: 208.980400 - symbol: Bi # 5 coordinates: [ 0.251140690000000, 0.556026070000001, 0.070422970000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.748859310000000, 0.443973930000002, 0.929577030000000 ] mass: 208.980400 - symbol: Bi # 7 coordinates: [ 0.070422970000000, 0.251140690000001, 0.556026070000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.556026070000000, 0.070422970000001, 0.251140690000000 ] mass: 208.980400 - symbol: O # 9 coordinates: [ 0.309060940000000, 0.928739420000001, 0.071447010000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.071260580000000, 0.928552990000002, 0.690939060000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.600645410000000, 0.811311150000002, 0.473296780000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.928552990000000, 0.690939060000002, 0.071260580000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.473296780000000, 0.600645390000002, 0.811311170000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.188688830000000, 0.526703240000001, 0.399354590000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.811311170000000, 0.473296760000002, 0.600645410000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.526703220000000, 0.399354610000001, 0.188688830000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.071447010000000, 0.309060940000001, 0.928739420000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.399354590000000, 0.188688850000001, 0.526703220000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.928739420000000, 0.071447010000001, 0.309060940000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.690939060000000, 0.071260580000002, 0.928552990000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.099490865597201, 0.057441078737233, 0.088340931684102 ] # a* - [ -0.099490866282984, 0.057441077708557, 0.088340931684103 ] # b* - [ 0.000000000685784, -0.114882156445790, 0.088340931684102 ] # c*unit_cell: lattice: - [ 10.051173950000001, 0.000000060000000, 0.000000000000000 ] # a - [ -5.025587020000000, 8.704571950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.319781000000001 ] # c points: - symbol: Y # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 2 - symbol: Y # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 88.905850 reduced_to: 2 - symbol: Y # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 88.905850 reduced_to: 2 - symbol: Bi # 7 coordinates: [ 0.736503840000000, 0.958610780000000, 0.707470090000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.222106940000000, 0.263496160000000, 0.707470090000000 ] mass: 208.980400 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.958610780000000, 0.222106940000000, 0.292529910000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.041389220000000, 0.777893060000000, 0.707470090000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.777893060000000, 0.736503840000000, 0.292529910000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.263496160000000, 0.041389220000000, 0.292529910000000 ] mass: 208.980400 reduced_to: 12 - symbol: Bi # 13 coordinates: [ 0.403170510000000, 0.291944110000000, 0.040803420000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 14 coordinates: [ 0.888773600000000, 0.596829490000000, 0.040803420000000 ] mass: 208.980400 reduced_to: 8 - symbol: Bi # 15 coordinates: [ 0.625277440000000, 0.555440270000000, 0.625863250000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 16 coordinates: [ 0.708055890000000, 0.111226400000000, 0.040803420000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 17 coordinates: [ 0.444559730000000, 0.069837170000000, 0.625863250000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 18 coordinates: [ 0.930162830000000, 0.374722560000000, 0.625863250000000 ] mass: 208.980400 reduced_to: 12 - symbol: Bi # 19 coordinates: [ 0.069837170000000, 0.625277440000000, 0.374136750000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 20 coordinates: [ 0.555440270000000, 0.930162830000000, 0.374136750000000 ] mass: 208.980400 reduced_to: 8 - symbol: Bi # 21 coordinates: [ 0.291944110000000, 0.888773600000000, 0.959196580000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 22 coordinates: [ 0.374722560000000, 0.444559730000000, 0.374136750000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 23 coordinates: [ 0.111226400000000, 0.403170510000000, 0.959196580000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 24 coordinates: [ 0.596829490000000, 0.708055890000000, 0.959196580000000 ] mass: 208.980400 reduced_to: 12 - symbol: O # 25 coordinates: [ 0.872645150000000, 0.364968780000000, 0.436415790000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.507676370000000, 0.872645150000000, 0.563584210000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.972227630000000, 0.155121000000000, 0.628417780000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.364968780000000, 0.492323630000000, 0.563584210000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.844879000000000, 0.817106610000000, 0.628417780000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.817106610000000, 0.972227630000000, 0.371582220000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.182893390000000, 0.027772370000000, 0.628417780000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.155121000000000, 0.182893390000000, 0.371582220000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.635031220000000, 0.507676370000000, 0.436415790000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.027772370000000, 0.844879000000000, 0.371582220000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.492323630000000, 0.127354850000000, 0.436415790000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.127354850000000, 0.635031220000000, 0.563584210000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.539311820000000, 0.698302110000000, 0.769749130000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 38 coordinates: [ 0.174343040000000, 0.205978480000000, 0.896917540000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 39 coordinates: [ 0.638894290000000, 0.488454340000000, 0.961751110000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 40 coordinates: [ 0.031635450000000, 0.825656960000000, 0.896917540000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 41 coordinates: [ 0.511545660000000, 0.150439950000000, 0.961751110000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 42 coordinates: [ 0.483773280000000, 0.305560960000000, 0.704915560000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 43 coordinates: [ 0.849560050000000, 0.361105710000000, 0.961751110000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 44 coordinates: [ 0.821787670000000, 0.516226720000000, 0.704915560000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 45 coordinates: [ 0.301697890000000, 0.841009710000000, 0.769749130000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 46 coordinates: [ 0.694439040000000, 0.178212330000000, 0.704915560000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 47 coordinates: [ 0.158990290000000, 0.460688180000000, 0.769749130000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 48 coordinates: [ 0.794021520000000, 0.968364550000000, 0.896917540000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 49 coordinates: [ 0.205978480000000, 0.031635450000000, 0.103082460000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.841009710000000, 0.539311820000000, 0.230250870000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.305560960000000, 0.821787670000000, 0.295084440000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.698302110000000, 0.158990290000000, 0.230250870000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.178212330000000, 0.483773280000000, 0.295084440000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.150439950000000, 0.638894290000000, 0.038248890000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.516226720000000, 0.694439040000000, 0.295084440000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.488454340000000, 0.849560050000000, 0.038248890000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 57 coordinates: [ 0.968364550000000, 0.174343040000000, 0.103082460000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.361105710000000, 0.511545660000000, 0.038248890000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 59 coordinates: [ 0.825656960000000, 0.794021520000000, 0.103082460000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 60 coordinates: [ 0.460688180000000, 0.301697890000000, 0.230250870000000 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 10.051173950000001, 0.000000060000000, 0.000000000000000 ] # a - [ -5.025587020000000, 8.704571950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.319781000000001 ] # c points: - symbol: Y # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 2 - symbol: Y # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 88.905850 reduced_to: 2 - symbol: Y # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 88.905850 reduced_to: 2 - symbol: Bi # 7 coordinates: [ 0.736503840000000, 0.958610780000000, 0.707470090000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.222106940000000, 0.263496160000000, 0.707470090000000 ] mass: 208.980400 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.958610780000000, 0.222106940000000, 0.292529910000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.041389220000000, 0.777893060000000, 0.707470090000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.777893060000000, 0.736503840000000, 0.292529910000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.263496160000000, 0.041389220000000, 0.292529910000000 ] mass: 208.980400 reduced_to: 12 - symbol: Bi # 13 coordinates: [ 0.403170510000000, 0.291944110000000, 0.040803420000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 14 coordinates: [ 0.888773600000000, 0.596829490000000, 0.040803420000000 ] mass: 208.980400 reduced_to: 8 - symbol: Bi # 15 coordinates: [ 0.625277440000000, 0.555440270000000, 0.625863250000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 16 coordinates: [ 0.708055890000000, 0.111226400000000, 0.040803420000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 17 coordinates: [ 0.444559730000000, 0.069837170000000, 0.625863250000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 18 coordinates: [ 0.930162830000000, 0.374722560000000, 0.625863250000000 ] mass: 208.980400 reduced_to: 12 - symbol: Bi # 19 coordinates: [ 0.069837170000000, 0.625277440000000, 0.374136750000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 20 coordinates: [ 0.555440270000000, 0.930162830000000, 0.374136750000000 ] mass: 208.980400 reduced_to: 8 - symbol: Bi # 21 coordinates: [ 0.291944110000000, 0.888773600000000, 0.959196580000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 22 coordinates: [ 0.374722560000000, 0.444559730000000, 0.374136750000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 23 coordinates: [ 0.111226400000000, 0.403170510000000, 0.959196580000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 24 coordinates: [ 0.596829490000000, 0.708055890000000, 0.959196580000000 ] mass: 208.980400 reduced_to: 12 - symbol: O # 25 coordinates: [ 0.872645150000000, 0.364968780000000, 0.436415790000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.507676370000000, 0.872645150000000, 0.563584210000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.972227630000000, 0.155121000000000, 0.628417780000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.364968780000000, 0.492323630000000, 0.563584210000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.844879000000000, 0.817106610000000, 0.628417780000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.817106610000000, 0.972227630000000, 0.371582220000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.182893390000000, 0.027772370000000, 0.628417780000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.155121000000000, 0.182893390000000, 0.371582220000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.635031220000000, 0.507676370000000, 0.436415790000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.027772370000000, 0.844879000000000, 0.371582220000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.492323630000000, 0.127354850000000, 0.436415790000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.127354850000000, 0.635031220000000, 0.563584210000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.539311820000000, 0.698302110000000, 0.769749130000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 38 coordinates: [ 0.174343040000000, 0.205978480000000, 0.896917540000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 39 coordinates: [ 0.638894290000000, 0.488454340000000, 0.961751110000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 40 coordinates: [ 0.031635450000000, 0.825656960000000, 0.896917540000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 41 coordinates: [ 0.511545660000000, 0.150439950000000, 0.961751110000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 42 coordinates: [ 0.483773280000000, 0.305560960000000, 0.704915560000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 43 coordinates: [ 0.849560050000000, 0.361105710000000, 0.961751110000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 44 coordinates: [ 0.821787670000000, 0.516226720000000, 0.704915560000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 45 coordinates: [ 0.301697890000000, 0.841009710000000, 0.769749130000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 46 coordinates: [ 0.694439040000000, 0.178212330000000, 0.704915560000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 47 coordinates: [ 0.158990290000000, 0.460688180000000, 0.769749130000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 48 coordinates: [ 0.794021520000000, 0.968364550000000, 0.896917540000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 49 coordinates: [ 0.205978480000000, 0.031635450000000, 0.103082460000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.841009710000000, 0.539311820000000, 0.230250870000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.305560960000000, 0.821787670000000, 0.295084440000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.698302110000000, 0.158990290000000, 0.230250870000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.178212330000000, 0.483773280000000, 0.295084440000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.150439950000000, 0.638894290000000, 0.038248890000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.516226720000000, 0.694439040000000, 0.295084440000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.488454340000000, 0.849560050000000, 0.038248890000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 57 coordinates: [ 0.968364550000000, 0.174343040000000, 0.103082460000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.361105710000000, 0.511545660000000, 0.038248890000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 59 coordinates: [ 0.825656960000000, 0.794021520000000, 0.103082460000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 60 coordinates: [ 0.460688180000000, 0.301697890000000, 0.230250870000000 ] mass: 15.999400 reduced_to: 36displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000596945, 0.0000000000000000 ] forces: - [ -0.1414553900000000, 0.0000001400000000, -0.0000158000000000 ] - [ -0.0045511900000000, -0.0000369900000000, -0.0000007600000000 ] - [ 0.0032202400000000, 0.0000085300000000, 0.0000011400000000 ] - [ 0.0023375200000000, -0.0008334800000000, -0.0000107100000000 ] - [ 0.0032227600000000, -0.0000089800000000, -0.0000018100000000 ] - [ 0.0023397200000000, -0.0008479500000000, 0.0000118300000000 ] - [ 0.0052065900000000, 0.0010955300000000, 0.0171815400000000 ] - [ -0.0022565200000000, 0.0038304900000000, -0.0064203000000000 ] - [ -0.0007723500000000, -0.0040896400000000, -0.0109855700000000 ] - [ -0.0006143700000000, -0.0042872700000000, -0.0113704600000000 ] - [ -0.0023009300000000, 0.0036011000000000, -0.0060893200000000 ] - [ 0.0055117200000000, 0.0011789700000000, 0.0176848800000000 ] - [ 0.0103890000000000, 0.0211322800000000, -0.0013591500000000 ] - [ -0.0056620200000000, -0.0066392400000000, 0.0066285900000000 ] - [ -0.0007570700000000, 0.0018758700000000, 0.0004661100000000 ] - [ 0.0265161000000000, -0.0068758200000000, -0.0057768000000000 ] - [ 0.0033870000000000, 0.0001921400000000, 0.0001566700000000 ] - [ 0.0002296700000000, -0.0024595900000000, -0.0000831000000000 ] - [ -0.0000231400000000, -0.0025329600000000, -0.0004449100000000 ] - [ 0.0034679400000000, 0.0004334700000000, -0.0002052100000000 ] - [ 0.0265783100000000, -0.0068239200000000, -0.0055028400000000 ] - [ -0.0005768200000000, 0.0016989300000000, 0.0001122400000000 ] - [ -0.0056684700000000, -0.0069417000000000, 0.0069802700000000 ] - [ 0.0105945900000000, 0.0210210100000000, -0.0009723000000000 ] - [ -0.0017893700000000, 0.0021110500000000, 0.0012218200000000 ] - [ -0.0041684600000000, -0.0007919200000000, -0.0013853200000000 ] - [ 0.0032771000000000, 0.0025575900000000, -0.0006841100000000 ] - [ -0.0004360800000000, -0.0013363100000000, 0.0002112400000000 ] - [ 0.0050940500000000, -0.0020088500000000, -0.0002887100000000 ] - [ 0.0002177900000000, -0.0012807900000000, 0.0011730400000000 ] - [ 0.0002015600000000, -0.0012474600000000, 0.0015603900000000 ] - [ 0.0050580800000000, -0.0020144100000000, -0.0006841700000000 ] - [ -0.0004886100000000, -0.0014820800000000, 0.0001222900000000 ] - [ 0.0033025700000000, 0.0025964600000000, -0.0010778600000000 ] - [ -0.0040386100000000, -0.0007776000000000, -0.0014917300000000 ] - [ -0.0016973000000000, 0.0020026300000000, 0.0013206600000000 ] - [ -0.0016234200000000, -0.0025444200000000, -0.0031476700000000 ] - [ 0.0112247600000000, 0.0038109200000000, -0.0032230500000000 ] - [ -0.0012249000000000, -0.0051509600000000, 0.0018784800000000 ] - [ 0.0119265700000000, -0.0060509400000000, -0.0061476400000000 ] - [ -0.0077523100000000, -0.0009168300000000, -0.0007157300000000 ] - [ -0.0006749800000000, -0.0006669400000000, -0.0001360700000000 ] - [ -0.0008667700000000, 0.0026680700000000, -0.0005822500000000 ] - [ 0.0003218400000000, 0.0018380500000000, 0.0005663100000000 ] - [ -0.0016560000000000, 0.0008044000000000, 0.0054040900000000 ] - [ -0.0023460800000000, 0.0015180400000000, -0.0009800800000000 ] - [ 0.0014532800000000, -0.0007985100000000, -0.0023918900000000 ] - [ 0.0191157600000000, -0.0008315700000000, 0.0087444800000000 ] - [ 0.0206387300000000, -0.0004929200000000, 0.0097557300000000 ] - [ 0.0013268500000000, -0.0008351300000000, -0.0022889600000000 ] - [ -0.0023512400000000, 0.0014819500000000, -0.0006141300000000 ] - [ -0.0016193500000000, 0.0009255100000000, 0.0054710500000000 ] - [ 0.0003601600000000, 0.0018656700000000, 0.0009352300000000 ] - [ -0.0008303200000000, 0.0026694900000000, -0.0009645200000000 ] - [ -0.0007243600000000, -0.0006394600000000, 0.0002310000000000 ] - [ -0.0077940300000000, -0.0009190100000000, -0.0011077700000000 ] - [ 0.0115701300000000, -0.0057168400000000, -0.0058670600000000 ] - [ -0.0011849500000000, -0.0050899500000000, 0.0014918500000000 ] - [ 0.0113524600000000, 0.0037052500000000, -0.0032462700000000 ] - [ -0.0015374400000000, -0.0026531000000000, -0.0030468700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1057778900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0089017700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007173100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025123900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007247300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025296500000000 ] - [ 0.0075685700000000, 0.0018319100000000, 0.0111170800000000 ] - [ -0.0021978000000000, -0.0074705300000000, 0.0111170800000000 ] - [ -0.0056073100000000, 0.0058795400000000, 0.0115170100000000 ] - [ -0.0053707700000000, 0.0056386200000000, 0.0111170800000000 ] - [ -0.0022881800000000, -0.0077958500000000, 0.0115170100000000 ] - [ 0.0078954900000000, 0.0019163000000000, 0.0115170100000000 ] - [ -0.0002979100000000, 0.0081481700000000, -0.0110917700000000 ] - [ 0.0072054700000000, -0.0038160900000000, -0.0110917700000000 ] - [ 0.0004694600000000, 0.0015680100000000, 0.0028262500000000 ] - [ -0.0069075700000000, -0.0043320800000000, -0.0110917700000000 ] - [ -0.0015926700000000, -0.0003774400000000, 0.0028262500000000 ] - [ 0.0011232000000000, -0.0011905700000000, 0.0028262500000000 ] - [ 0.0008831200000000, -0.0012698600000000, 0.0024608400000000 ] - [ -0.0015412900000000, -0.0001298700000000, 0.0024608400000000 ] - [ -0.0071353600000000, -0.0041394000000000, -0.0106974400000000 ] - [ 0.0006581700000000, 0.0013997300000000, 0.0024608400000000 ] - [ 0.0071525000000000, -0.0041097000000000, -0.0106974400000000 ] - [ -0.0000171400000000, 0.0082491000000000, -0.0106974400000000 ] - [ 0.0008154800000000, -0.0007911300000000, -0.0029777200000000 ] - [ -0.0012327800000000, -0.0003271300000000, -0.0028848000000000 ] - [ -0.0008115600000000, 0.0006048800000000, -0.0032158700000000 ] - [ 0.0003330900000000, 0.0012311800000000, -0.0028848000000000 ] - [ -0.0001180700000000, -0.0010052700000000, -0.0032158700000000 ] - [ 0.0009628700000000, 0.0003699100000000, -0.0036105200000000 ] - [ 0.0009296200000000, 0.0004003900000000, -0.0032158700000000 ] - [ -0.0001610900000000, -0.0010188200000000, -0.0036105200000000 ] - [ 0.0002774000000000, 0.0011017900000000, -0.0029777200000000 ] - [ -0.0008017800000000, 0.0006489100000000, -0.0036105200000000 ] - [ -0.0010928800000000, -0.0003106600000000, -0.0029777200000000 ] - [ 0.0008996900000000, -0.0009040500000000, -0.0028848000000000 ] - [ -0.0006065400000000, -0.0020858900000000, 0.0023379300000000 ] - [ -0.0046804600000000, -0.0068991900000000, 0.0163767500000000 ] - [ -0.0005765500000000, -0.0010284000000000, 0.0015537500000000 ] - [ -0.0036346500000000, 0.0075029900000000, 0.0163767500000000 ] - [ 0.0011789000000000, 0.0000149000000000, 0.0015537500000000 ] - [ 0.0015660400000000, 0.0000714600000000, -0.0003859700000000 ] - [ -0.0006023500000000, 0.0010135000000000, 0.0015537500000000 ] - [ -0.0007211300000000, -0.0013919600000000, -0.0003859700000000 ] - [ 0.0021097000000000, 0.0005176700000000, 0.0023379300000000 ] - [ -0.0008449100000000, 0.0013205000000000, -0.0003859700000000 ] - [ -0.0015031700000000, 0.0015682200000000, 0.0023379300000000 ] - [ 0.0083151100000000, -0.0006038000000000, 0.0163767500000000 ] - [ 0.0088314800000000, -0.0004069400000000, 0.0165492400000000 ] - [ -0.0016419700000000, 0.0015459700000000, 0.0024502900000000 ] - [ -0.0008471000000000, 0.0012834900000000, -0.0000091900000000 ] - [ 0.0021598300000000, 0.0006490100000000, 0.0024502900000000 ] - [ -0.0006879800000000, -0.0013753600000000, -0.0000091900000000 ] - [ -0.0005666700000000, 0.0009826600000000, 0.0011761500000000 ] - [ 0.0015350900000000, 0.0000918700000000, -0.0000091900000000 ] - [ 0.0011343400000000, -0.0000005800000000, 0.0011761500000000 ] - [ -0.0040633200000000, 0.0078517600000000, 0.0165492400000000 ] - [ -0.0005676800000000, -0.0009820800000000, 0.0011761500000000 ] - [ -0.0047681600000000, -0.0074448100000000, 0.0165492400000000 ] - [ -0.0005178600000000, -0.0021949700000000, 0.0024502900000000 ]- atom: 2 displacement: [ 0.0100000000000000, 0.0000000000596945, 0.0000000000000000 ] forces: - [ -0.0045500600000000, 0.0000366300000000, -0.0000001200000000 ] - [ -0.1236391700000000, 0.0000004200000000, -0.0000143900000000 ] - [ 0.0023371700000000, 0.0008462700000000, -0.0000019900000000 ] - [ 0.0006638700000000, 0.0000023600000000, 0.0000000100000000 ] - [ 0.0023417200000000, 0.0008333900000000, 0.0000014200000000 ] - [ 0.0006674500000000, -0.0000032700000000, 0.0000012500000000 ] - [ 0.0161065900000000, 0.0044652000000000, -0.0184520400000000 ] - [ -0.0147808000000000, 0.0128194100000000, 0.0070677800000000 ] - [ -0.0063729700000000, -0.0181182100000000, 0.0112533100000000 ] - [ -0.0063121900000000, -0.0183615800000000, 0.0109063000000000 ] - [ -0.0147385500000000, 0.0125924700000000, 0.0074738300000000 ] - [ 0.0163900000000000, 0.0045809800000000, -0.0182504700000000 ] - [ 0.0002011300000000, 0.0014268000000000, -0.0015887300000000 ] - [ -0.0004977500000000, -0.0006722600000000, 0.0006670200000000 ] - [ 0.0012808400000000, 0.0063392900000000, -0.0000520100000000 ] - [ 0.0019301500000000, -0.0004964000000000, 0.0003758600000000 ] - [ 0.0155227700000000, 0.0018148700000000, 0.0023458800000000 ] - [ 0.0048478200000000, -0.0081502600000000, -0.0017177500000000 ] - [ 0.0045854400000000, -0.0082213600000000, -0.0020927700000000 ] - [ 0.0155247100000000, 0.0020412000000000, 0.0019292400000000 ] - [ 0.0017577500000000, -0.0003202300000000, 0.0007352700000000 ] - [ 0.0014420200000000, 0.0061207100000000, -0.0004108500000000 ] - [ -0.0005623600000000, -0.0009159900000000, 0.0010311400000000 ] - [ 0.0004449500000000, 0.0014825300000000, -0.0012210900000000 ] - [ -0.0008091700000000, 0.0021410500000000, -0.0007383100000000 ] - [ -0.0036980500000000, 0.0005783700000000, 0.0011360100000000 ] - [ 0.0143964400000000, -0.0084168300000000, -0.0068603200000000 ] - [ -0.0008744500000000, -0.0010771500000000, -0.0003480400000000 ] - [ 0.0097717100000000, 0.0063457500000000, -0.0039331800000000 ] - [ 0.0244440300000000, 0.0028846200000000, 0.0106385300000000 ] - [ 0.0256070500000000, 0.0031313700000000, 0.0121971000000000 ] - [ 0.0096432700000000, 0.0063748300000000, -0.0043922300000000 ] - [ -0.0009195300000000, -0.0012200500000000, -0.0004520200000000 ] - [ 0.0145219300000000, -0.0087400000000000, -0.0076375200000000 ] - [ -0.0035715200000000, 0.0005987000000000, 0.0010430800000000 ] - [ -0.0007160600000000, 0.0020415100000000, -0.0006406600000000 ] - [ -0.0010487900000000, -0.0023270900000000, 0.0008849800000000 ] - [ 0.0009552300000000, -0.0001421100000000, -0.0008784200000000 ] - [ -0.0001756500000000, -0.0006929100000000, 0.0005947700000000 ] - [ 0.0008460000000000, -0.0001666400000000, -0.0026177900000000 ] - [ -0.0010608000000000, -0.0000160900000000, 0.0000568000000000 ] - [ 0.0010154000000000, -0.0031204500000000, -0.0006535000000000 ] - [ -0.0000835100000000, 0.0004614100000000, -0.0000772900000000 ] - [ 0.0004599900000000, 0.0036438800000000, 0.0014511000000000 ] - [ -0.0006062900000000, 0.0013623600000000, -0.0002419800000000 ] - [ -0.0051183900000000, -0.0001489000000000, -0.0013506500000000 ] - [ 0.0025778500000000, -0.0008232200000000, -0.0007893800000000 ] - [ 0.0010678400000000, -0.0004205800000000, 0.0036281200000000 ] - [ 0.0009733300000000, -0.0003080900000000, 0.0035628600000000 ] - [ 0.0024284900000000, -0.0008548700000000, -0.0006915700000000 ] - [ -0.0051156700000000, -0.0001946300000000, -0.0009756700000000 ] - [ -0.0005701100000000, 0.0014900100000000, -0.0001473700000000 ] - [ 0.0004865900000000, 0.0036610300000000, 0.0018133500000000 ] - [ -0.0000483100000000, 0.0004311700000000, -0.0004603500000000 ] - [ 0.0009625600000000, -0.0030805200000000, -0.0002823900000000 ] - [ -0.0011081200000000, -0.0000289900000000, -0.0003250100000000 ] - [ 0.0007940900000000, -0.0003083200000000, -0.0027103800000000 ] - [ -0.0001625700000000, -0.0006466900000000, 0.0002108100000000 ] - [ 0.0011043000000000, -0.0001133100000000, -0.0009834500000000 ] - [ -0.0009596300000000, -0.0024415900000000, 0.0009838800000000 ]- atom: 2 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0089010800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1702025500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025172700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0071760500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025231000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0071835400000000 ] - [ -0.0244712100000000, -0.0049571400000000, 0.0149484500000000 ] - [ 0.0079425900000000, 0.0236712600000000, 0.0149484500000000 ] - [ 0.0162198200000000, -0.0183752900000000, 0.0152662000000000 ] - [ 0.0165286200000000, -0.0187141200000000, 0.0149484500000000 ] - [ 0.0078035600000000, 0.0232344300000000, 0.0152662000000000 ] - [ -0.0240233800000000, -0.0048591300000000, 0.0152662000000000 ] - [ 0.0005783500000000, -0.0010949400000000, 0.0061891800000000 ] - [ -0.0012374200000000, 0.0000466100000000, 0.0061891800000000 ] - [ -0.0052991000000000, -0.0104667900000000, -0.0065769700000000 ] - [ 0.0006590800000000, 0.0010483400000000, 0.0061891800000000 ] - [ 0.0117140500000000, 0.0006442400000000, -0.0065769700000000 ] - [ -0.0064149600000000, 0.0098225500000000, -0.0065769700000000 ] - [ -0.0066551100000000, 0.0097467000000000, -0.0069354400000000 ] - [ 0.0117684400000000, 0.0008901500000000, -0.0069354400000000 ] - [ 0.0004881300000000, 0.0012258400000000, 0.0065521300000000 ] - [ -0.0051133300000000, -0.0106368500000000, -0.0069354400000000 ] - [ -0.0013056700000000, -0.0001901900000000, 0.0065521300000000 ] - [ 0.0008175400000000, -0.0010356500000000, 0.0065521300000000 ] - [ -0.0008212800000000, -0.0006755100000000, 0.0084354300000000 ] - [ -0.0003034100000000, 0.0010249500000000, 0.0085420200000000 ] - [ -0.0082504500000000, 0.0100661000000000, 0.0170446800000000 ] - [ 0.0010393400000000, -0.0002497100000000, 0.0085420200000000 ] - [ -0.0045922700000000, -0.0121781500000000, 0.0170446800000000 ] - [ 0.0119583200000000, 0.0019500200000000, 0.0159783500000000 ] - [ 0.0128427200000000, 0.0021120500000000, 0.0170446800000000 ] - [ -0.0042903900000000, -0.0113312200000000, 0.0159783500000000 ] - [ 0.0009956500000000, -0.0003735000000000, 0.0084354300000000 ] - [ -0.0076679300000000, 0.0093812000000000, 0.0159783500000000 ] - [ -0.0001743700000000, 0.0010490100000000, 0.0084354300000000 ] - [ -0.0007359300000000, -0.0007752400000000, 0.0085420200000000 ] - [ 0.0008847500000000, 0.0038821900000000, -0.0037443400000000 ] - [ 0.0003645300000000, 0.0005868200000000, -0.0070392300000000 ] - [ 0.0003613300000000, -0.0003749600000000, -0.0021686600000000 ] - [ 0.0003259400000000, -0.0006091000000000, -0.0070392300000000 ] - [ 0.0001440600000000, 0.0005004000000000, -0.0021686600000000 ] - [ -0.0040701900000000, 0.0019757700000000, -0.0014263800000000 ] - [ -0.0005053900000000, -0.0001254400000000, -0.0021686600000000 ] - [ 0.0037461700000000, 0.0025370000000000, -0.0014263800000000 ] - [ -0.0038044500000000, -0.0011748800000000, -0.0037443400000000 ] - [ 0.0003240200000000, -0.0045127800000000, -0.0014263800000000 ] - [ 0.0029197100000000, -0.0027073100000000, -0.0037443400000000 ] - [ -0.0006904600000000, 0.0000222800000000, -0.0070392300000000 ] - [ -0.0007910400000000, 0.0001375500000000, -0.0071243200000000 ] - [ 0.0027750600000000, -0.0027277200000000, -0.0036602100000000 ] - [ 0.0003229400000000, -0.0045527100000000, -0.0010649300000000 ] - [ -0.0037498000000000, -0.0010394100000000, -0.0036602100000000 ] - [ 0.0037812900000000, 0.0025560300000000, -0.0010649300000000 ] - [ -0.0004761000000000, -0.0001579600000000, -0.0025552100000000 ] - [ -0.0041042300000000, 0.0019966800000000, -0.0010649300000000 ] - [ 0.0001012500000000, 0.0004913000000000, -0.0025552100000000 ] - [ 0.0002764000000000, -0.0007538400000000, -0.0071243200000000 ] - [ 0.0003748500000000, -0.0003333400000000, -0.0025552100000000 ] - [ 0.0005146400000000, 0.0006162900000000, -0.0071243200000000 ] - [ 0.0009747500000000, 0.0037671300000000, -0.0036602100000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000596945, 0.0000000000000000 ] forces: - [ 0.0052934200000000, 0.0006867200000000, 0.0077322100000000 ] - [ 0.0162964200000000, 0.0052267300000000, -0.0243901600000000 ] - [ 0.0001044200000000, -0.0022269200000000, 0.0009961500000000 ] - [ 0.0047162800000000, -0.0081570900000000, -0.0065113200000000 ] - [ 0.0105010900000000, 0.0160328600000000, -0.0001265100000000 ] - [ 0.0003306600000000, 0.0012835400000000, 0.0006791700000000 ] - [ -0.1018260500000000, 0.0007485300000000, 0.0022233100000000 ] - [ 0.0118821900000000, 0.0084430100000000, 0.0019509900000000 ] - [ -0.0016498600000000, 0.0007540800000000, -0.0007734900000000 ] - [ 0.0204274600000000, -0.0035243000000000, 0.0035566900000000 ] - [ -0.0014019700000000, -0.0008947000000000, -0.0017766300000000 ] - [ 0.0033509300000000, -0.0000787100000000, 0.0006656900000000 ] - [ 0.0015557400000000, 0.0001108600000000, 0.0004524600000000 ] - [ -0.0000376100000000, -0.0013635700000000, 0.0007156200000000 ] - [ -0.0092955200000000, -0.0150261300000000, 0.0023568500000000 ] - [ -0.0044014200000000, 0.0015801400000000, 0.0009850700000000 ] - [ 0.0287129900000000, -0.0069005100000000, 0.0035258600000000 ] - [ -0.0142998300000000, -0.0029608800000000, 0.0039048100000000 ] - [ 0.0015577700000000, 0.0002685800000000, 0.0002783000000000 ] - [ -0.0031045300000000, -0.0023779900000000, 0.0136025800000000 ] - [ 0.0037739600000000, 0.0005078000000000, -0.0019180800000000 ] - [ 0.0006053900000000, 0.0017274200000000, -0.0005970000000000 ] - [ -0.0007776900000000, 0.0021148800000000, 0.0005254200000000 ] - [ -0.0063561100000000, -0.0057588200000000, -0.0047737800000000 ] - [ 0.0004098200000000, 0.0000990300000000, -0.0007565700000000 ] - [ 0.0001689800000000, 0.0015228100000000, -0.0064277400000000 ] - [ 0.0146922000000000, 0.0022713500000000, -0.0022747200000000 ] - [ 0.0021179600000000, -0.0029071900000000, 0.0004436700000000 ] - [ 0.0161696000000000, -0.0016453200000000, -0.0026669700000000 ] - [ 0.0038297700000000, 0.0001787200000000, 0.0028736800000000 ] - [ -0.0092620200000000, -0.0014931100000000, 0.0000464600000000 ] - [ -0.0018645600000000, -0.0020293200000000, 0.0030631100000000 ] - [ -0.0000552800000000, 0.0009536700000000, -0.0001897900000000 ] - [ -0.0022434400000000, 0.0010956100000000, 0.0033205700000000 ] - [ -0.0012695600000000, 0.0017697900000000, -0.0038171700000000 ] - [ -0.0030253200000000, 0.0013243000000000, 0.0000609200000000 ] - [ 0.0100841600000000, -0.0041160600000000, 0.0034167200000000 ] - [ -0.0014896600000000, -0.0019981400000000, -0.0020414700000000 ] - [ -0.0008861800000000, 0.0012481800000000, 0.0018572700000000 ] - [ -0.0033596500000000, 0.0007475300000000, -0.0024748200000000 ] - [ -0.0001417900000000, 0.0000451500000000, 0.0027960700000000 ] - [ -0.0061134600000000, 0.0074667700000000, -0.0005778000000000 ] - [ 0.0006138300000000, 0.0004582300000000, 0.0019487000000000 ] - [ 0.0020894800000000, 0.0039056600000000, -0.0018140400000000 ] - [ -0.0082977700000000, -0.0023604600000000, 0.0016422900000000 ] - [ 0.0042955800000000, 0.0044732500000000, -0.0030605900000000 ] - [ 0.0000225900000000, -0.0032642400000000, 0.0014626200000000 ] - [ 0.0173852100000000, 0.0017992800000000, 0.0082109800000000 ] - [ -0.0010038300000000, 0.0002535800000000, -0.0006664700000000 ] - [ -0.0003459700000000, 0.0006709900000000, -0.0006064800000000 ] - [ -0.0020695100000000, -0.0007533100000000, -0.0005977500000000 ] - [ 0.0010671800000000, 0.0026034200000000, -0.0039529100000000 ] - [ -0.0001272100000000, -0.0007013000000000, 0.0003870900000000 ] - [ -0.0001678800000000, -0.0008440500000000, -0.0005114700000000 ] - [ 0.0012643100000000, -0.0023414300000000, -0.0002764000000000 ] - [ -0.0003249100000000, 0.0005339500000000, 0.0000353500000000 ] - [ 0.0006356800000000, -0.0008446200000000, -0.0008220800000000 ] - [ 0.0006693500000000, 0.0005028800000000, -0.0007488700000000 ] - [ 0.0009621000000000, 0.0013529600000000, 0.0001264900000000 ] - [ -0.0003879400000000, -0.0001940800000000, -0.0006920600000000 ]- atom: 7 displacement: [ -0.0100000000000000, -0.0000000000596945, 0.0000000000000000 ] forces: - [ -0.0054241500000000, -0.0007000900000000, -0.0077300800000000 ] - [ -0.0162012800000000, -0.0051661600000000, 0.0241072100000000 ] - [ -0.0001017100000000, 0.0022379900000000, -0.0010119600000000 ] - [ -0.0047166900000000, 0.0081775000000000, 0.0065578100000000 ] - [ -0.0104812600000000, -0.0162029400000000, 0.0001883000000000 ] - [ -0.0003150000000000, -0.0012915700000000, -0.0007156700000000 ] - [ 0.1007980000000000, -0.0008103000000000, -0.0016422900000000 ] - [ -0.0117960800000000, -0.0080973100000000, -0.0023053100000000 ] - [ 0.0014672200000000, -0.0005763700000000, 0.0011132700000000 ] - [ -0.0201526900000000, 0.0032583900000000, -0.0039175300000000 ] - [ 0.0013413400000000, 0.0006513800000000, 0.0021027700000000 ] - [ -0.0031126300000000, 0.0001519500000000, -0.0003253500000000 ] - [ -0.0018102900000000, -0.0001547100000000, -0.0008280400000000 ] - [ 0.0000839900000000, 0.0016064300000000, -0.0010827400000000 ] - [ 0.0090388500000000, 0.0151842300000000, -0.0019410100000000 ] - [ 0.0046788600000000, -0.0018283600000000, -0.0014455900000000 ] - [ -0.0289996100000000, 0.0067951400000000, -0.0032171700000000 ] - [ 0.0145523400000000, 0.0030088400000000, -0.0035331200000000 ] - [ -0.0018080800000000, -0.0003503700000000, -0.0006604400000000 ] - [ 0.0031862600000000, 0.0026410600000000, -0.0140694100000000 ] - [ -0.0039362300000000, -0.0003170100000000, 0.0023432700000000 ] - [ -0.0004245300000000, -0.0019070400000000, 0.0002243600000000 ] - [ 0.0007161500000000, -0.0023730500000000, -0.0001407000000000 ] - [ 0.0066270900000000, 0.0059759400000000, 0.0049866800000000 ] - [ -0.0004986600000000, 0.0000213800000000, 0.0006681100000000 ] - [ -0.0005308200000000, -0.0016337300000000, 0.0063408200000000 ] - [ -0.0142559700000000, -0.0017652700000000, 0.0023730100000000 ] - [ -0.0020590000000000, 0.0030440000000000, -0.0003489200000000 ] - [ -0.0150562200000000, 0.0009475400000000, 0.0025721400000000 ] - [ -0.0037911400000000, -0.0002166200000000, -0.0032473000000000 ] - [ 0.0092104400000000, 0.0015130800000000, 0.0003447700000000 ] - [ 0.0018261900000000, 0.0019990500000000, -0.0034306600000000 ] - [ -0.0000027400000000, -0.0010925200000000, 0.0000923000000000 ] - [ 0.0022559000000000, -0.0010414800000000, -0.0036885300000000 ] - [ 0.0014120100000000, -0.0017611400000000, 0.0037518400000000 ] - [ 0.0030985500000000, -0.0014409100000000, 0.0000515300000000 ] - [ -0.0103050600000000, 0.0039833100000000, -0.0034919100000000 ] - [ 0.0013460800000000, 0.0019678800000000, 0.0021116700000000 ] - [ 0.0008975200000000, -0.0013107700000000, -0.0014749900000000 ] - [ 0.0034047400000000, -0.0006073100000000, 0.0025285400000000 ] - [ 0.0001705000000000, -0.0000408400000000, -0.0024395700000000 ] - [ 0.0061438900000000, -0.0074995000000000, 0.0001718900000000 ] - [ -0.0006528700000000, -0.0004122600000000, -0.0015742900000000 ] - [ -0.0021122300000000, -0.0038982600000000, 0.0014391400000000 ] - [ 0.0083029600000000, 0.0022494500000000, -0.0017792500000000 ] - [ -0.0047040300000000, -0.0040120100000000, 0.0026517700000000 ] - [ 0.0001044200000000, 0.0032870800000000, -0.0015959200000000 ] - [ -0.0172167200000000, -0.0019294300000000, -0.0076710000000000 ] - [ 0.0009397300000000, -0.0001425000000000, 0.0006004700000000 ] - [ 0.0002119600000000, -0.0007009300000000, 0.0007182800000000 ] - [ 0.0020735100000000, 0.0007224900000000, 0.0009805200000000 ] - [ -0.0010246400000000, -0.0024876000000000, 0.0041119000000000 ] - [ 0.0001587000000000, 0.0007221700000000, -0.0000020100000000 ] - [ 0.0001978000000000, 0.0008211400000000, 0.0001282600000000 ] - [ -0.0013056000000000, 0.0023779100000000, 0.0006621000000000 ] - [ 0.0002340700000000, -0.0005406400000000, -0.0004046700000000 ] - [ -0.0006844000000000, 0.0007320900000000, 0.0007664600000000 ] - [ -0.0006944800000000, -0.0004990800000000, 0.0003929600000000 ] - [ -0.0007841600000000, -0.0013518100000000, -0.0001694600000000 ] - [ 0.0004799000000000, 0.0000824800000000, 0.0008027300000000 ]- atom: 7 displacement: [ -0.0050000000458805, 0.0086602540113553, 0.0000000000000000 ] forces: - [ -0.0017412800000000, -0.0036078700000000, -0.0022663600000000 ] - [ -0.0042464800000000, -0.0194385000000000, 0.0078850900000000 ] - [ -0.0022146700000000, 0.0026792300000000, -0.0015814500000000 ] - [ -0.0094924000000000, 0.0125225300000000, 0.0118027000000000 ] - [ 0.0130198000000000, 0.0009976000000000, 0.0071779400000000 ] - [ 0.0011033100000000, 0.0000249400000000, -0.0012741700000000 ] - [ 0.0510393000000000, -0.0775771300000000, 0.0040198500000000 ] - [ 0.0085241200000000, 0.0035203300000000, 0.0031097900000000 ] - [ 0.0009647800000000, -0.0008941700000000, -0.0018831000000000 ] - [ -0.0202410900000000, 0.0018051200000000, -0.0042924200000000 ] - [ 0.0002838200000000, -0.0005335600000000, 0.0017140200000000 ] - [ -0.0015982600000000, -0.0007611200000000, -0.0009550100000000 ] - [ -0.0007065400000000, 0.0016863400000000, 0.0004573700000000 ] - [ -0.0014258800000000, 0.0030864900000000, -0.0005560100000000 ] - [ -0.0026647800000000, 0.0317899000000000, 0.0077272900000000 ] - [ 0.0015035600000000, -0.0029605500000000, 0.0026861800000000 ] - [ -0.0264133400000000, -0.0054014100000000, -0.0062877700000000 ] - [ 0.0048218500000000, 0.0322615700000000, -0.0082042700000000 ] - [ -0.0008481700000000, 0.0016038100000000, -0.0015328100000000 ] - [ 0.0018068700000000, -0.0018270800000000, -0.0044727700000000 ] - [ -0.0010625600000000, -0.0013371000000000, 0.0002841700000000 ] - [ 0.0016028900000000, 0.0007155600000000, 0.0006935200000000 ] - [ 0.0016986800000000, 0.0015120000000000, 0.0026023900000000 ] - [ -0.0017159300000000, 0.0044195700000000, -0.0217030300000000 ] - [ 0.0006514400000000, -0.0014421400000000, 0.0045075900000000 ] - [ -0.0017683700000000, 0.0074679700000000, 0.0005185600000000 ] - [ -0.0100537800000000, 0.0047503800000000, 0.0033738100000000 ] - [ -0.0022199700000000, -0.0022109900000000, -0.0015264300000000 ] - [ -0.0052184800000000, 0.0085681600000000, -0.0010016500000000 ] - [ -0.0014159600000000, 0.0023318900000000, -0.0008804200000000 ] - [ 0.0066058000000000, 0.0035690300000000, -0.0003472400000000 ] - [ -0.0000796900000000, 0.0013491700000000, -0.0008172500000000 ] - [ -0.0000369000000000, -0.0021026400000000, -0.0049785100000000 ] - [ 0.0016543200000000, 0.0011582700000000, -0.0015608700000000 ] - [ 0.0002208600000000, -0.0004775100000000, 0.0040111300000000 ] - [ -0.0009043000000000, -0.0058449200000000, -0.0004445200000000 ] - [ -0.0050920300000000, 0.0020402100000000, 0.0027749100000000 ] - [ 0.0003035400000000, 0.0011683300000000, -0.0024909900000000 ] - [ 0.0025031500000000, -0.0040004200000000, -0.0015299900000000 ] - [ 0.0016726300000000, 0.0002794900000000, 0.0029184900000000 ] - [ 0.0012338800000000, 0.0007477400000000, -0.0030664100000000 ] - [ 0.0024265100000000, -0.0084407000000000, 0.0026290200000000 ] - [ -0.0005795600000000, -0.0015125400000000, -0.0033756600000000 ] - [ 0.0054726900000000, -0.0094590100000000, 0.0008393300000000 ] - [ 0.0037214400000000, 0.0040722300000000, -0.0008953000000000 ] - [ 0.0009679200000000, 0.0041047000000000, 0.0037934800000000 ] - [ -0.0027457900000000, -0.0031699300000000, -0.0027180600000000 ] - [ -0.0080861100000000, 0.0125134100000000, -0.0032271000000000 ] - [ 0.0003022200000000, 0.0004948100000000, 0.0007913000000000 ] - [ 0.0004231500000000, -0.0007988500000000, 0.0008167500000000 ] - [ -0.0001393400000000, 0.0001015400000000, 0.0010614500000000 ] - [ 0.0000535200000000, -0.0002162600000000, 0.0017783000000000 ] - [ -0.0007891700000000, 0.0000809300000000, 0.0003678200000000 ] - [ 0.0000878200000000, -0.0005520100000000, -0.0003016800000000 ] - [ -0.0009594700000000, 0.0010334700000000, 0.0006752300000000 ] - [ -0.0017956200000000, 0.0015812300000000, 0.0007580900000000 ] - [ -0.0003826800000000, 0.0008747500000000, 0.0010483200000000 ] - [ -0.0015811400000000, -0.0024558600000000, 0.0006510800000000 ] - [ 0.0029910300000000, 0.0004919400000000, 0.0009459700000000 ] - [ 0.0005588400000000, -0.0003823600000000, -0.0002496900000000 ]- atom: 7 displacement: [ 0.0050000000458805, -0.0086602540113553, 0.0000000000000000 ] forces: - [ 0.0016490600000000, 0.0036120200000000, 0.0022192700000000 ] - [ 0.0041685300000000, 0.0195055000000000, -0.0078619200000000 ] - [ 0.0022122700000000, -0.0026814200000000, 0.0015545600000000 ] - [ 0.0094029000000000, -0.0124167900000000, -0.0116799100000000 ] - [ -0.0129919300000000, -0.0009351000000000, -0.0071812400000000 ] - [ -0.0010951200000000, -0.0000211700000000, 0.0012685300000000 ] - [ -0.0516403000000000, 0.0775957100000000, -0.0037854800000000 ] - [ -0.0085377700000000, -0.0032747500000000, -0.0034788700000000 ] - [ -0.0011426700000000, 0.0010567600000000, 0.0022389700000000 ] - [ 0.0204996400000000, -0.0020149600000000, 0.0039131500000000 ] - [ -0.0003522900000000, 0.0003038200000000, -0.0013590800000000 ] - [ 0.0018332400000000, 0.0008269000000000, 0.0013073300000000 ] - [ 0.0004405700000000, -0.0017523600000000, -0.0008282500000000 ] - [ 0.0014857100000000, -0.0028241600000000, 0.0001928000000000 ] - [ 0.0025080700000000, -0.0318638200000000, -0.0074636600000000 ] - [ -0.0012541200000000, 0.0027118600000000, -0.0030819100000000 ] - [ 0.0261266000000000, 0.0050612600000000, 0.0065587600000000 ] - [ -0.0044349400000000, -0.0319050600000000, 0.0084460500000000 ] - [ 0.0006046800000000, -0.0016579200000000, 0.0011452100000000 ] - [ -0.0017261300000000, 0.0020476000000000, 0.0041432700000000 ] - [ 0.0008888600000000, 0.0015136800000000, 0.0000908300000000 ] - [ -0.0014303400000000, -0.0008949300000000, -0.0010661700000000 ] - [ -0.0017454600000000, -0.0017755800000000, -0.0022202700000000 ] - [ 0.0019552200000000, -0.0042591900000000, 0.0221423600000000 ] - [ -0.0007359900000000, 0.0015492200000000, -0.0045652800000000 ] - [ 0.0015891900000000, -0.0074529900000000, -0.0004639700000000 ] - [ 0.0101260600000000, -0.0045719000000000, -0.0030832600000000 ] - [ 0.0022917000000000, 0.0023484200000000, 0.0016306600000000 ] - [ 0.0066022500000000, -0.0094327300000000, 0.0008201800000000 ] - [ 0.0014594000000000, -0.0023722500000000, 0.0004857800000000 ] - [ -0.0065755600000000, -0.0035500200000000, 0.0007266100000000 ] - [ 0.0000461900000000, -0.0013669500000000, 0.0004284400000000 ] - [ -0.0000173100000000, 0.0019691200000000, 0.0049143900000000 ] - [ -0.0016307600000000, -0.0011207500000000, 0.0011681000000000 ] - [ -0.0000892100000000, 0.0004993900000000, -0.0040671300000000 ] - [ 0.0009788600000000, 0.0056820900000000, 0.0005607800000000 ] - [ 0.0048878800000000, -0.0025260900000000, -0.0027093900000000 ] - [ -0.0004400000000000, -0.0011761700000000, 0.0025905100000000 ] - [ -0.0024894900000000, 0.0039418800000000, 0.0018902800000000 ] - [ -0.0016303700000000, -0.0001502900000000, -0.0028289000000000 ] - [ -0.0011898200000000, -0.0007301300000000, 0.0034077100000000 ] - [ -0.0023521100000000, 0.0084547400000000, -0.0030146000000000 ] - [ 0.0005399900000000, 0.0015403000000000, 0.0037156700000000 ] - [ -0.0055339700000000, 0.0094242400000000, -0.0012045400000000 ] - [ -0.0037625900000000, -0.0041805300000000, 0.0007841600000000 ] - [ -0.0017336500000000, -0.0030181900000000, -0.0041218300000000 ] - [ 0.0028598400000000, 0.0031890400000000, 0.0025950100000000 ] - [ 0.0081600300000000, -0.0126244200000000, 0.0033469300000000 ] - [ -0.0003718200000000, -0.0003756900000000, -0.0008626600000000 ] - [ -0.0005568700000000, 0.0007692000000000, -0.0007116000000000 ] - [ 0.0001215900000000, -0.0001516000000000, -0.0006857200000000 ] - [ -0.0000048400000000, 0.0003628600000000, -0.0016564100000000 ] - [ 0.0008228500000000, -0.0000610200000000, 0.0000127600000000 ] - [ -0.0000613900000000, 0.0005232700000000, -0.0000825900000000 ] - [ 0.0009258800000000, -0.0010169600000000, -0.0002994300000000 ] - [ 0.0017405700000000, -0.0015995400000000, -0.0011298500000000 ] - [ 0.0003263900000000, -0.0009945000000000, -0.0011189300000000 ] - [ 0.0015767500000000, 0.0024801700000000, -0.0010244100000000 ] - [ -0.0028386800000000, -0.0004954600000000, -0.0010185700000000 ] - [ -0.0004652700000000, 0.0002763200000000, 0.0003567900000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0175159900000000, 0.0028521300000000, 0.0113760000000000 ] - [ -0.0182687500000000, -0.0021828100000000, 0.0151162800000000 ] - [ -0.0002678400000000, -0.0001790200000000, 0.0026564500000000 ] - [ -0.0018966600000000, 0.0013544500000000, -0.0068069400000000 ] - [ -0.0011519000000000, 0.0072095400000000, -0.0108955600000000 ] - [ -0.0014119400000000, 0.0001686600000000, 0.0063857800000000 ] - [ 0.0010445800000000, 0.0055825900000000, -0.1374727500000000 ] - [ -0.0040906200000000, -0.0018306200000000, -0.0080218400000000 ] - [ 0.0003200200000000, -0.0018977200000000, 0.0061494100000000 ] - [ -0.0053569300000000, -0.0007705900000000, -0.0080227300000000 ] - [ -0.0020830500000000, 0.0021404800000000, 0.0061447900000000 ] - [ 0.0006194700000000, -0.0009857000000000, 0.0040224500000000 ] - [ 0.0003514000000000, -0.0013131100000000, 0.0016110000000000 ] - [ 0.0009166000000000, 0.0000882400000000, 0.0018837500000000 ] - [ 0.0029759700000000, 0.0057705300000000, -0.0036965000000000 ] - [ -0.0094831600000000, 0.0104369900000000, 0.0177939600000000 ] - [ 0.0075973200000000, -0.0069848100000000, -0.0036904500000000 ] - [ 0.0038421400000000, -0.0074850900000000, -0.0015285700000000 ] - [ 0.0005198500000000, 0.0010783300000000, 0.0016258500000000 ] - [ 0.0028661000000000, -0.0029592100000000, 0.0177074000000000 ] - [ -0.0028418600000000, -0.0011118800000000, -0.0023791900000000 ] - [ -0.0004350300000000, 0.0006442200000000, 0.0018970000000000 ] - [ 0.0000621400000000, 0.0022934100000000, -0.0023781300000000 ] - [ -0.0047861100000000, -0.0282781600000000, 0.0188167900000000 ] - [ -0.0002454100000000, -0.0001278800000000, -0.0017819100000000 ] - [ -0.0074928800000000, -0.0009603400000000, -0.0018033100000000 ] - [ 0.0010183000000000, 0.0008129300000000, 0.0110624200000000 ] - [ -0.0004450300000000, -0.0005404600000000, 0.0000834700000000 ] - [ -0.0032099500000000, 0.0013285200000000, 0.0138500400000000 ] - [ 0.0013932600000000, 0.0003243100000000, -0.0071023500000000 ] - [ 0.0015095900000000, -0.0002616800000000, 0.0012870100000000 ] - [ 0.0005107500000000, 0.0012820800000000, -0.0024662100000000 ] - [ 0.0005711500000000, -0.0000119100000000, -0.0000048300000000 ] - [ 0.0010586600000000, -0.0009877900000000, -0.0022685500000000 ] - [ -0.0012512600000000, 0.0020187000000000, -0.0023870100000000 ] - [ 0.0000020600000000, -0.0005438800000000, -0.0003449300000000 ] - [ 0.0014867900000000, 0.0012728500000000, 0.0118185400000000 ] - [ -0.0036596300000000, -0.0034628100000000, 0.0046479500000000 ] - [ -0.0033354300000000, 0.0030251900000000, 0.0013481000000000 ] - [ -0.0035048600000000, 0.0027670800000000, 0.0039740800000000 ] - [ 0.0026705000000000, -0.0008838600000000, 0.0023526700000000 ] - [ 0.0024352700000000, 0.0016482500000000, 0.0019781300000000 ] - [ 0.0009902800000000, -0.0026056000000000, 0.0015396300000000 ] - [ -0.0016943100000000, -0.0004387600000000, 0.0016459000000000 ] - [ 0.0026295400000000, 0.0011253300000000, 0.0050885800000000 ] - [ -0.0003157200000000, 0.0010983100000000, 0.0098987000000000 ] - [ -0.0005171500000000, 0.0000312000000000, 0.0044519600000000 ] - [ 0.0190200600000000, 0.0067032700000000, 0.0604690600000000 ] - [ -0.0032524800000000, 0.0002267700000000, -0.0038989400000000 ] - [ 0.0001564300000000, 0.0000862800000000, -0.0026862400000000 ] - [ -0.0015373800000000, -0.0013551600000000, -0.0023086400000000 ] - [ 0.0001998300000000, 0.0010448200000000, -0.0105421900000000 ] - [ 0.0008012500000000, 0.0004932500000000, -0.0013544200000000 ] - [ 0.0001429000000000, -0.0001536900000000, -0.0009406900000000 ] - [ 0.0001742600000000, -0.0015736800000000, -0.0021296200000000 ] - [ 0.0044047200000000, 0.0011343300000000, -0.0036412100000000 ] - [ -0.0006731400000000, -0.0033623100000000, -0.0058728800000000 ] - [ 0.0049165200000000, 0.0045172900000000, -0.0032869000000000 ] - [ -0.0013369000000000, 0.0024573800000000, -0.0063057200000000 ] - [ -0.0001783300000000, 0.0002308000000000, -0.0026639300000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0173487600000000, -0.0028319600000000, -0.0112609800000000 ] - [ 0.0184351500000000, 0.0022165700000000, -0.0150990600000000 ] - [ 0.0002591800000000, 0.0001845200000000, -0.0026313900000000 ] - [ 0.0019134900000000, -0.0013808100000000, 0.0067062700000000 ] - [ 0.0011790400000000, -0.0071608000000000, 0.0108942800000000 ] - [ 0.0013993500000000, -0.0001712200000000, -0.0063553200000000 ] - [ -0.0027895000000000, -0.0056632500000000, 0.1330846200000000 ] - [ 0.0041145600000000, 0.0020623800000000, 0.0075890600000000 ] - [ -0.0004879900000000, 0.0021171500000000, -0.0057552000000000 ] - [ 0.0054890200000000, 0.0005759900000000, 0.0075885300000000 ] - [ 0.0020388200000000, -0.0024191500000000, -0.0057598800000000 ] - [ -0.0003708900000000, 0.0010549000000000, -0.0036334600000000 ] - [ -0.0005881800000000, 0.0012363800000000, -0.0019732900000000 ] - [ -0.0008434500000000, 0.0001564100000000, -0.0022488200000000 ] - [ -0.0031294900000000, -0.0055390300000000, 0.0041018400000000 ] - [ 0.0095731600000000, -0.0105145300000000, -0.0180028900000000 ] - [ -0.0075928800000000, 0.0067471300000000, 0.0041080100000000 ] - [ -0.0035951700000000, 0.0074465400000000, 0.0019510900000000 ] - [ -0.0007606800000000, -0.0011462000000000, -0.0019568300000000 ] - [ -0.0029033400000000, 0.0031783200000000, -0.0180883000000000 ] - [ 0.0026460200000000, 0.0012879800000000, 0.0027090000000000 ] - [ 0.0006150200000000, -0.0008260400000000, -0.0022350400000000 ] - [ -0.0001313600000000, -0.0025159300000000, 0.0027099400000000 ] - [ 0.0049756100000000, 0.0279890800000000, -0.0182689000000000 ] - [ 0.0001536800000000, 0.0002289200000000, 0.0016431200000000 ] - [ 0.0070745600000000, 0.0008217300000000, 0.0015518500000000 ] - [ -0.0008065200000000, -0.0005714300000000, -0.0107825300000000 ] - [ 0.0004901300000000, 0.0006691200000000, -0.0000018600000000 ] - [ 0.0035737400000000, -0.0015311500000000, -0.0135138800000000 ] - [ -0.0013735800000000, -0.0003617800000000, 0.0067721800000000 ] - [ -0.0015440200000000, 0.0002994500000000, -0.0009077900000000 ] - [ -0.0005554100000000, -0.0012913900000000, 0.0020621400000000 ] - [ -0.0006201900000000, -0.0001160800000000, -0.0001213200000000 ] - [ -0.0010490400000000, 0.0010256600000000, 0.0018664100000000 ] - [ 0.0013968400000000, -0.0019878400000000, 0.0022516400000000 ] - [ 0.0000806100000000, 0.0004498200000000, 0.0004209300000000 ] - [ -0.0015602300000000, -0.0011915700000000, -0.0118297100000000 ] - [ 0.0034730200000000, 0.0033999100000000, -0.0045110000000000 ] - [ 0.0032852900000000, -0.0030274800000000, -0.0009409300000000 ] - [ 0.0035152400000000, -0.0025998800000000, -0.0038377700000000 ] - [ -0.0026153600000000, 0.0008840100000000, -0.0019446100000000 ] - [ -0.0023990100000000, -0.0016768600000000, -0.0023438500000000 ] - [ -0.0010060500000000, 0.0026193700000000, -0.0011373300000000 ] - [ 0.0016425100000000, 0.0004368400000000, -0.0020006300000000 ] - [ -0.0026675600000000, -0.0012506400000000, -0.0051489400000000 ] - [ 0.0002693200000000, -0.0009883600000000, -0.0102283800000000 ] - [ 0.0006466600000000, -0.0000026700000000, -0.0045155400000000 ] - [ -0.0177387000000000, -0.0066190000000000, -0.0563569500000000 ] - [ 0.0031310000000000, -0.0001114900000000, 0.0037897900000000 ] - [ -0.0003019800000000, -0.0001045900000000, 0.0027759000000000 ] - [ 0.0015436400000000, 0.0013140000000000, 0.0026708200000000 ] - [ -0.0001398500000000, -0.0009206800000000, 0.0105674800000000 ] - [ -0.0007654900000000, -0.0004795600000000, 0.0017155000000000 ] - [ -0.0001070600000000, 0.0001195100000000, 0.0005588000000000 ] - [ -0.0002092000000000, 0.0015984300000000, 0.0024938200000000 ] - [ -0.0044190500000000, -0.0011354500000000, 0.0032349600000000 ] - [ 0.0006157100000000, 0.0031993200000000, 0.0057515700000000 ] - [ -0.0048587200000000, -0.0044264100000000, 0.0028848100000000 ] - [ 0.0014818500000000, -0.0024176800000000, 0.0061906000000000 ] - [ 0.0002664800000000, -0.0003385800000000, 0.0027474200000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000596945, 0.0000000000000000 ] forces: - [ -0.0017418600000000, 0.0021480400000000, 0.0008602500000000 ] - [ -0.0007600200000000, 0.0010715300000000, -0.0007818900000000 ] - [ 0.0191666300000000, 0.0010782900000000, 0.0080261700000000 ] - [ 0.0010127200000000, 0.0001218800000000, -0.0007332000000000 ] - [ -0.0015646100000000, -0.0008870300000000, -0.0005676400000000 ] - [ -0.0009958300000000, -0.0011950300000000, 0.0009239800000000 ] - [ 0.0003350300000000, 0.0010223600000000, -0.0003785900000000 ] - [ -0.0017104400000000, 0.0000911000000000, -0.0004400000000000 ] - [ 0.0071644900000000, 0.0023838200000000, 0.0045334700000000 ] - [ 0.0005975700000000, -0.0007790500000000, -0.0012500200000000 ] - [ -0.0008785500000000, 0.0045290600000000, -0.0001020900000000 ] - [ -0.0029395400000000, -0.0027940800000000, 0.0001449900000000 ] - [ -0.0010903000000000, -0.0002033900000000, -0.0033613800000000 ] - [ 0.0010141800000000, 0.0007183100000000, -0.0026943600000000 ] - [ -0.0013114000000000, 0.0021748000000000, 0.0049118100000000 ] - [ 0.0035815100000000, 0.0000725300000000, -0.0015831600000000 ] - [ -0.0006754900000000, -0.0023734800000000, 0.0042449300000000 ] - [ 0.0174043100000000, 0.0006419100000000, 0.0185939900000000 ] - [ 0.0100956300000000, 0.0001568600000000, 0.0013107900000000 ] - [ 0.0017392200000000, -0.0033427300000000, -0.0004766900000000 ] - [ -0.0000700800000000, -0.0004183200000000, -0.0000126300000000 ] - [ -0.0069047700000000, -0.0008389000000000, 0.0000910900000000 ] - [ -0.0002999400000000, -0.0019210300000000, 0.0009751900000000 ] - [ -0.0003076200000000, 0.0003719500000000, -0.0000351700000000 ] - [ -0.0644996600000000, -0.0109807900000000, -0.0367093600000000 ] - [ -0.0003870800000000, 0.0005255200000000, -0.0008401400000000 ] - [ 0.0005203300000000, -0.0001316300000000, 0.0014605100000000 ] - [ 0.0005993400000000, 0.0000486000000000, -0.0012996900000000 ] - [ -0.0002961000000000, -0.0004864300000000, 0.0001691600000000 ] - [ -0.0008114700000000, -0.0039197100000000, 0.0011561500000000 ] - [ 0.0003700500000000, -0.0000308500000000, 0.0004376800000000 ] - [ 0.0038947300000000, 0.0005613700000000, 0.0012880600000000 ] - [ 0.0095677600000000, -0.0055253900000000, -0.0023508100000000 ] - [ -0.0021778300000000, 0.0030156400000000, -0.0009815100000000 ] - [ 0.0053429100000000, 0.0079738400000000, -0.0025565200000000 ] - [ 0.0004462900000000, 0.0033116600000000, 0.0020571200000000 ] - [ 0.0005272100000000, -0.0004695000000000, 0.0000049600000000 ] - [ 0.0011942100000000, 0.0001662300000000, 0.0003049200000000 ] - [ -0.0000289900000000, -0.0003292200000000, 0.0004694800000000 ] - [ 0.0001677000000000, -0.0007586300000000, 0.0009781700000000 ] - [ -0.0009500400000000, 0.0006145500000000, 0.0002740900000000 ] - [ 0.0005335100000000, 0.0001426300000000, -0.0005179500000000 ] - [ -0.0007640600000000, 0.0002611000000000, 0.0004295200000000 ] - [ -0.0056343000000000, 0.0023796600000000, -0.0012013100000000 ] - [ 0.0002158200000000, 0.0007567900000000, 0.0001838200000000 ] - [ -0.0036341800000000, -0.0033008500000000, -0.0010383300000000 ] - [ 0.0019065000000000, 0.0003312600000000, -0.0007326900000000 ] - [ -0.0005913000000000, -0.0002102800000000, 0.0001679100000000 ] - [ 0.0005304200000000, 0.0006209400000000, 0.0011429200000000 ] - [ -0.0016739200000000, -0.0072942500000000, 0.0058551300000000 ] - [ 0.0019495600000000, 0.0017752400000000, 0.0000562500000000 ] - [ -0.0055357900000000, 0.0050767200000000, 0.0057670100000000 ] - [ 0.0048064100000000, 0.0031497600000000, -0.0019208100000000 ] - [ -0.0007504200000000, 0.0005917900000000, -0.0001173400000000 ] - [ 0.0005669800000000, 0.0006724900000000, 0.0008020000000000 ] - [ 0.0002552600000000, 0.0002453800000000, -0.0004794500000000 ] - [ -0.0003229600000000, -0.0016654700000000, -0.0127337300000000 ] - [ 0.0009444200000000, -0.0001651200000000, -0.0001176100000000 ] - [ 0.0003046000000000, -0.0008078100000000, 0.0008943200000000 ] - [ 0.0125532300000000, 0.0020253800000000, 0.0074982300000000 ]- atom: 25 displacement: [ -0.0100000000000000, -0.0000000000596945, 0.0000000000000000 ] forces: - [ 0.0017429400000000, -0.0021482900000000, -0.0008540400000000 ] - [ 0.0007640500000000, -0.0010698700000000, 0.0007761700000000 ] - [ -0.0205854200000000, -0.0013149000000000, -0.0091335200000000 ] - [ -0.0010276400000000, -0.0001220100000000, 0.0007484500000000 ] - [ 0.0015958600000000, 0.0009090600000000, 0.0005560600000000 ] - [ 0.0010125500000000, 0.0011765400000000, -0.0009358100000000 ] - [ -0.0005753200000000, -0.0011044900000000, 0.0000215100000000 ] - [ 0.0018053800000000, 0.0001378800000000, 0.0000652300000000 ] - [ -0.0071642800000000, -0.0023272600000000, -0.0042947600000000 ] - [ -0.0004248200000000, 0.0006116600000000, 0.0008954800000000 ] - [ 0.0008148300000000, -0.0048147300000000, 0.0004772500000000 ] - [ 0.0031877100000000, 0.0029173300000000, 0.0002224000000000 ] - [ 0.0008511500000000, 0.0001380600000000, 0.0030244200000000 ] - [ -0.0009600700000000, -0.0004763800000000, 0.0023438300000000 ] - [ 0.0011362400000000, -0.0020117500000000, -0.0045974700000000 ] - [ -0.0034017400000000, -0.0002496500000000, 0.0012286600000000 ] - [ 0.0006039900000000, 0.0021459500000000, -0.0039131700000000 ] - [ -0.0172000700000000, -0.0005761100000000, -0.0181406400000000 ] - [ -0.0102960800000000, -0.0000894300000000, -0.0017355800000000 ] - [ -0.0016688900000000, 0.0036006400000000, 0.0001167800000000 ] - [ -0.0001128600000000, 0.0006073000000000, 0.0003817100000000 ] - [ 0.0071244900000000, 0.0006602300000000, -0.0004614300000000 ] - [ 0.0002249500000000, 0.0016532800000000, -0.0005585500000000 ] - [ 0.0005618800000000, -0.0003067200000000, 0.0004089900000000 ] - [ 0.0659355200000000, 0.0113568400000000, 0.0379941400000000 ] - [ 0.0002535000000000, -0.0005503900000000, 0.0009381900000000 ] - [ -0.0005617500000000, 0.0001204300000000, -0.0010397600000000 ] - [ -0.0005522400000000, 0.0000888700000000, 0.0014226800000000 ] - [ 0.0003374500000000, 0.0005032800000000, 0.0002181400000000 ] - [ 0.0008325000000000, 0.0038981200000000, -0.0015240400000000 ] - [ -0.0004022300000000, 0.0000676200000000, -0.0000523700000000 ] - [ -0.0039571200000000, -0.0005819600000000, -0.0016801500000000 ] - [ -0.0097306100000000, 0.0054697200000000, 0.0022856400000000 ] - [ 0.0022164700000000, -0.0029894400000000, 0.0006005300000000 ] - [ -0.0052485200000000, -0.0080479900000000, 0.0024943900000000 ] - [ -0.0003924300000000, -0.0034122300000000, -0.0019559700000000 ] - [ -0.0006296900000000, 0.0005763000000000, -0.0001087700000000 ] - [ -0.0013506100000000, -0.0001873200000000, -0.0002215500000000 ] - [ 0.0000199100000000, 0.0002893700000000, -0.0000911600000000 ] - [ -0.0001138600000000, 0.0009024700000000, -0.0008930300000000 ] - [ 0.0009971400000000, -0.0006058000000000, 0.0001032000000000 ] - [ -0.0005015200000000, -0.0001712000000000, 0.0001485100000000 ] - [ 0.0007398000000000, -0.0002304900000000, -0.0000531700000000 ] - [ 0.0056274700000000, -0.0023976700000000, 0.0008366800000000 ] - [ -0.0002628200000000, -0.0008968400000000, -0.0002875800000000 ] - [ 0.0036674000000000, 0.0033534900000000, 0.0006680700000000 ] - [ -0.0018642000000000, -0.0003411300000000, 0.0005526000000000 ] - [ 0.0006871500000000, 0.0000951200000000, -0.0000824300000000 ] - [ -0.0006266500000000, -0.0005147000000000, -0.0012445800000000 ] - [ 0.0015825500000000, 0.0073364100000000, -0.0058094400000000 ] - [ -0.0020310500000000, -0.0019038400000000, 0.0003566900000000 ] - [ 0.0056298900000000, -0.0049871300000000, -0.0056806600000000 ] - [ -0.0047507800000000, -0.0030901100000000, 0.0022258500000000 ] - [ 0.0007884400000000, -0.0006253900000000, -0.0002641500000000 ] - [ -0.0006119100000000, -0.0006418200000000, -0.0004337000000000 ] - [ -0.0003007400000000, -0.0002586000000000, 0.0001006000000000 ] - [ 0.0002857400000000, 0.0015359000000000, 0.0125739900000000 ] - [ -0.0009435000000000, 0.0002118400000000, -0.0002703700000000 ] - [ -0.0001584200000000, 0.0008365100000000, -0.0009987500000000 ] - [ -0.0126191000000000, -0.0021545900000000, -0.0074702900000000 ]- atom: 25 displacement: [ -0.0050000000458805, 0.0086602540113553, 0.0000000000000000 ] forces: - [ 0.0026455900000000, -0.0032020100000000, -0.0011560000000000 ] - [ 0.0021820700000000, -0.0029270800000000, -0.0002472500000000 ] - [ -0.0105779100000000, 0.0069093300000000, -0.0047935000000000 ] - [ -0.0008327900000000, 0.0007117200000000, 0.0004523400000000 ] - [ -0.0014519300000000, 0.0007748600000000, -0.0015811100000000 ] - [ -0.0015657800000000, 0.0019913500000000, 0.0028564300000000 ] - [ -0.0003105000000000, -0.0020448600000000, -0.0002411500000000 ] - [ 0.0018053900000000, 0.0000968500000000, -0.0005313800000000 ] - [ 0.0013423000000000, 0.0011852700000000, -0.0071396800000000 ] - [ 0.0012760500000000, -0.0009483100000000, -0.0015063000000000 ] - [ 0.0030670000000000, -0.0036833600000000, 0.0009442600000000 ] - [ 0.0028540300000000, -0.0036200100000000, -0.0002289900000000 ] - [ 0.0005336900000000, 0.0005861300000000, 0.0015563400000000 ] - [ -0.0006029000000000, 0.0000831900000000, 0.0029876400000000 ] - [ 0.0009521600000000, -0.0009444900000000, -0.0033966200000000 ] - [ -0.0036878800000000, -0.0012671700000000, -0.0015899200000000 ] - [ -0.0010520300000000, -0.0008186900000000, -0.0003885600000000 ] - [ -0.0069219400000000, 0.0132371100000000, -0.0033328600000000 ] - [ -0.0086904300000000, 0.0003695500000000, 0.0000611800000000 ] - [ -0.0054055000000000, -0.0038225400000000, -0.0025395900000000 ] - [ -0.0003013300000000, -0.0003528000000000, 0.0004176200000000 ] - [ 0.0029361100000000, 0.0015050200000000, -0.0007658500000000 ] - [ 0.0001964100000000, 0.0028742400000000, -0.0007234700000000 ] - [ 0.0002222800000000, -0.0005320300000000, 0.0005450400000000 ] - [ 0.0227824700000000, -0.0268979100000000, 0.0127036700000000 ] - [ 0.0001198200000000, 0.0001885700000000, 0.0012087400000000 ] - [ -0.0004442300000000, -0.0007444400000000, -0.0022193000000000 ] - [ 0.0001543800000000, -0.0002302700000000, 0.0013831400000000 ] - [ -0.0007108000000000, 0.0006770300000000, 0.0002330100000000 ] - [ 0.0010535300000000, 0.0046192500000000, -0.0014119600000000 ] - [ -0.0003688800000000, 0.0007859800000000, 0.0000394800000000 ] - [ -0.0060893300000000, 0.0006503000000000, -0.0028856200000000 ] - [ -0.0069517800000000, 0.0020659800000000, 0.0006757900000000 ] - [ -0.0045049100000000, 0.0038436800000000, 0.0007164200000000 ] - [ 0.0016746000000000, -0.0008268300000000, 0.0017570900000000 ] - [ 0.0027587500000000, 0.0005542200000000, 0.0067254900000000 ] - [ 0.0001570800000000, 0.0006271500000000, 0.0002248800000000 ] - [ -0.0009954000000000, -0.0002242200000000, 0.0002152600000000 ] - [ -0.0002448700000000, -0.0003326400000000, -0.0001741100000000 ] - [ -0.0003208500000000, 0.0013370300000000, 0.0005525100000000 ] - [ 0.0014153300000000, -0.0003184700000000, 0.0003728800000000 ] - [ -0.0003426100000000, -0.0003066400000000, 0.0001398800000000 ] - [ 0.0007612300000000, -0.0012460200000000, 0.0000858000000000 ] - [ 0.0045637200000000, -0.0022551800000000, 0.0012027900000000 ] - [ -0.0000664300000000, 0.0001777000000000, 0.0004063000000000 ] - [ 0.0004025300000000, 0.0006364900000000, -0.0014172500000000 ] - [ -0.0022224700000000, -0.0004884300000000, 0.0004356600000000 ] - [ 0.0002323000000000, 0.0011399500000000, 0.0008471800000000 ] - [ -0.0007873200000000, 0.0000895900000000, -0.0004469000000000 ] - [ -0.0021403400000000, 0.0029915200000000, -0.0058955800000000 ] - [ 0.0102241100000000, 0.0104436600000000, -0.0043814700000000 ] - [ 0.0037107800000000, 0.0003270700000000, 0.0019515500000000 ] - [ 0.0011613800000000, -0.0058253800000000, -0.0010256800000000 ] - [ 0.0006094000000000, -0.0009644300000000, -0.0013905300000000 ] - [ -0.0001772400000000, -0.0000223600000000, 0.0002214000000000 ] - [ 0.0005034300000000, 0.0006801900000000, -0.0008744100000000 ] - [ 0.0003289000000000, 0.0023057000000000, 0.0159326600000000 ] - [ -0.0003241900000000, -0.0004780300000000, -0.0011095100000000 ] - [ -0.0001155100000000, 0.0010856200000000, -0.0011873100000000 ] - [ -0.0044187100000000, -0.0002267200000000, -0.0032706000000000 ]- atom: 25 displacement: [ 0.0050000000458805, -0.0086602540113553, 0.0000000000000000 ] forces: - [ -0.0026583100000000, 0.0032122300000000, 0.0011690600000000 ] - [ -0.0022015000000000, 0.0029370400000000, 0.0002299400000000 ] - [ 0.0104396400000000, -0.0070250700000000, 0.0046534800000000 ] - [ 0.0008183100000000, -0.0007128300000000, -0.0004268900000000 ] - [ 0.0014688700000000, -0.0007494000000000, 0.0015641600000000 ] - [ 0.0015596100000000, -0.0019849000000000, -0.0028387100000000 ] - [ 0.0000778800000000, 0.0019714000000000, -0.0001324300000000 ] - [ -0.0017333000000000, 0.0001237500000000, 0.0001556500000000 ] - [ -0.0013154200000000, -0.0011564100000000, 0.0074292200000000 ] - [ -0.0010960200000000, 0.0007781100000000, 0.0011420500000000 ] - [ -0.0031382800000000, 0.0034392100000000, -0.0005699800000000 ] - [ -0.0026043800000000, 0.0036705700000000, 0.0005929900000000 ] - [ -0.0007807700000000, -0.0006539000000000, -0.0019296500000000 ] - [ 0.0006638600000000, 0.0001623200000000, -0.0033386400000000 ] - [ -0.0011383800000000, 0.0011219200000000, 0.0037357600000000 ] - [ 0.0038875700000000, 0.0010868900000000, 0.0012292600000000 ] - [ 0.0009727400000000, 0.0005624000000000, 0.0007500300000000 ] - [ 0.0071517800000000, -0.0131583300000000, 0.0035000400000000 ] - [ 0.0085196600000000, -0.0000203100000000, -0.0005476900000000 ] - [ 0.0054846800000000, 0.0040832200000000, 0.0021647500000000 ] - [ 0.0001206600000000, 0.0005340100000000, -0.0000406800000000 ] - [ -0.0027526000000000, -0.0016834900000000, 0.0003997600000000 ] - [ -0.0002727400000000, -0.0031498400000000, 0.0011492900000000 ] - [ 0.0000272700000000, 0.0006041100000000, -0.0001694500000000 ] - [ -0.0230844900000000, 0.0267984300000000, -0.0121303900000000 ] - [ -0.0002682300000000, -0.0002152800000000, -0.0010948600000000 ] - [ 0.0004423900000000, 0.0007242500000000, 0.0026694200000000 ] - [ -0.0001011700000000, 0.0003660800000000, -0.0012713400000000 ] - [ 0.0007490200000000, -0.0006712500000000, 0.0001592700000000 ] - [ -0.0010008200000000, -0.0046645400000000, 0.0010135300000000 ] - [ 0.0003504300000000, -0.0007500800000000, 0.0003480000000000 ] - [ 0.0060554600000000, -0.0006640700000000, 0.0025177100000000 ] - [ 0.0068402300000000, -0.0022039400000000, -0.0007724000000000 ] - [ 0.0045296300000000, -0.0038184300000000, -0.0010992500000000 ] - [ -0.0015233000000000, 0.0008758400000000, -0.0018439600000000 ] - [ -0.0026422500000000, -0.0006678100000000, -0.0066026900000000 ] - [ -0.0002521200000000, -0.0005266700000000, -0.0003298400000000 ] - [ 0.0008514400000000, 0.0002046500000000, -0.0001293400000000 ] - [ 0.0002336000000000, 0.0002842300000000, 0.0005513700000000 ] - [ 0.0003744300000000, -0.0011968000000000, -0.0004699000000000 ] - [ -0.0013778600000000, 0.0003359200000000, 0.0000020400000000 ] - [ 0.0003853800000000, 0.0002807700000000, -0.0005139000000000 ] - [ -0.0007914700000000, 0.0012769200000000, 0.0002859800000000 ] - [ -0.0045594800000000, 0.0022096300000000, -0.0015555500000000 ] - [ 0.0000209200000000, -0.0003102900000000, -0.0005127500000000 ] - [ -0.0003662000000000, -0.0005483800000000, 0.0010544300000000 ] - [ 0.0022645200000000, 0.0004784900000000, -0.0006132000000000 ] - [ -0.0001392500000000, -0.0012571900000000, -0.0007606200000000 ] - [ 0.0006934900000000, 0.0000264800000000, 0.0003537400000000 ] - [ 0.0019957400000000, -0.0030175700000000, 0.0059318400000000 ] - [ -0.0101671600000000, -0.0104061800000000, 0.0047216800000000 ] - [ -0.0036846100000000, -0.0001803000000000, -0.0018496700000000 ] - [ -0.0011151400000000, 0.0058314600000000, 0.0014121600000000 ] - [ -0.0005758700000000, 0.0009317100000000, 0.0010026000000000 ] - [ 0.0001423300000000, 0.0000441600000000, 0.0001496800000000 ] - [ -0.0005455400000000, -0.0006960200000000, 0.0004873400000000 ] - [ -0.0003833700000000, -0.0024633700000000, -0.0161851300000000 ] - [ 0.0003341900000000, 0.0005176300000000, 0.0007193500000000 ] - [ 0.0002636700000000, -0.0010597800000000, 0.0010859000000000 ] - [ 0.0045506400000000, 0.0001386100000000, 0.0033973800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0012746500000000, -0.0009327700000000, -0.0029413000000000 ] - [ -0.0006910100000000, 0.0008655400000000, 0.0085099300000000 ] - [ 0.0088666300000000, 0.0015401200000000, 0.0163314300000000 ] - [ 0.0036204000000000, 0.0010043100000000, -0.0070958000000000 ] - [ -0.0030966100000000, -0.0044980200000000, 0.0024053100000000 ] - [ 0.0009456900000000, -0.0003212500000000, -0.0037270100000000 ] - [ -0.0008336000000000, 0.0048077100000000, -0.0018941000000000 ] - [ -0.0049266500000000, 0.0031455400000000, -0.0001229400000000 ] - [ 0.0058695900000000, -0.0039375100000000, -0.0016106200000000 ] - [ -0.0001691700000000, -0.0046149200000000, -0.0024998300000000 ] - [ -0.0016110600000000, 0.0003239100000000, 0.0002127300000000 ] - [ 0.0001176900000000, -0.0005261700000000, -0.0002058800000000 ] - [ -0.0007555200000000, 0.0005602900000000, -0.0040408100000000 ] - [ 0.0011149300000000, 0.0004059400000000, -0.0059981100000000 ] - [ 0.0045345500000000, 0.0003644400000000, 0.0047858600000000 ] - [ -0.0010502600000000, -0.0005681400000000, -0.0064328600000000 ] - [ 0.0028436100000000, 0.0011055500000000, 0.0041098400000000 ] - [ 0.0085651600000000, 0.0008870300000000, 0.0605672400000000 ] - [ 0.0033866700000000, 0.0052545900000000, 0.0116143300000000 ] - [ -0.0007922400000000, -0.0013760700000000, 0.0049423500000000 ] - [ -0.0001902000000000, -0.0007343500000000, -0.0025536800000000 ] - [ 0.0012176600000000, 0.0023235500000000, 0.0043089400000000 ] - [ 0.0016824900000000, 0.0035499200000000, -0.0103979600000000 ] - [ -0.0006247800000000, -0.0007517900000000, -0.0025257500000000 ] - [ -0.0376835000000000, -0.0072171600000000, -0.1072033800000000 ] - [ 0.0012639700000000, 0.0007979700000000, -0.0041428500000000 ] - [ 0.0048085000000000, -0.0080279300000000, -0.0026075900000000 ] - [ -0.0002416000000000, -0.0011160700000000, -0.0041433900000000 ] - [ 0.0003960300000000, 0.0002142300000000, -0.0015451500000000 ] - [ 0.0004274800000000, 0.0034382300000000, -0.0043264900000000 ] - [ -0.0010993200000000, -0.0002862600000000, -0.0015356300000000 ] - [ -0.0056040600000000, 0.0005118100000000, -0.0050625800000000 ] - [ 0.0007302400000000, -0.0025701000000000, -0.0064512800000000 ] - [ 0.0035050900000000, -0.0028354300000000, -0.0017424700000000 ] - [ 0.0008129400000000, 0.0022805300000000, -0.0064544100000000 ] - [ 0.0020543200000000, 0.0088252200000000, -0.0053589700000000 ] - [ 0.0011512700000000, 0.0002784400000000, 0.0018080300000000 ] - [ 0.0004393800000000, -0.0013944000000000, 0.0032186200000000 ] - [ -0.0004238100000000, 0.0002670100000000, 0.0021151700000000 ] - [ -0.0004113100000000, 0.0001259800000000, 0.0032156000000000 ] - [ 0.0000922600000000, -0.0005334800000000, 0.0022845700000000 ] - [ -0.0000129900000000, -0.0001500100000000, -0.0000001800000000 ] - [ -0.0005858800000000, -0.0005771400000000, 0.0030445100000000 ] - [ -0.0108583000000000, 0.0061385100000000, 0.0018891200000000 ] - [ 0.0001686000000000, 0.0011409800000000, 0.0018803900000000 ] - [ -0.0070785300000000, -0.0080636100000000, 0.0014822600000000 ] - [ 0.0161867300000000, 0.0053738800000000, 0.0134836700000000 ] - [ 0.0001761700000000, 0.0009439800000000, 0.0032782100000000 ] - [ 0.0000096500000000, 0.0004069900000000, 0.0018210500000000 ] - [ 0.0018023900000000, -0.0076725900000000, 0.0079445000000000 ] - [ -0.0045772900000000, -0.0032870800000000, 0.0026798600000000 ] - [ 0.0000937100000000, 0.0067979500000000, 0.0079477100000000 ] - [ -0.0033846200000000, -0.0024795100000000, 0.0008955400000000 ] - [ -0.0002749900000000, 0.0005478500000000, 0.0011306900000000 ] - [ 0.0001493200000000, 0.0001680600000000, 0.0004227800000000 ] - [ -0.0001953500000000, 0.0003879400000000, 0.0011288300000000 ] - [ 0.0000841700000000, -0.0007302500000000, 0.0134801000000000 ] - [ 0.0007091900000000, 0.0005180300000000, 0.0014991600000000 ] - [ 0.0005293500000000, -0.0005192600000000, 0.0018868300000000 ] - [ 0.0075421200000000, 0.0004192500000000, 0.0062958800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0012684200000000, 0.0009207000000000, 0.0029224600000000 ] - [ 0.0006879900000000, -0.0008548100000000, -0.0084674500000000 ] - [ -0.0096202200000000, -0.0016611800000000, -0.0165912500000000 ] - [ -0.0035704300000000, -0.0009971500000000, 0.0070691800000000 ] - [ 0.0030974100000000, 0.0044822800000000, -0.0023828400000000 ] - [ -0.0009232500000000, 0.0003087000000000, 0.0036781900000000 ] - [ 0.0005898900000000, -0.0048461400000000, 0.0015303500000000 ] - [ 0.0049658000000000, -0.0028886400000000, -0.0002395700000000 ] - [ -0.0059200000000000, 0.0040039400000000, 0.0017438400000000 ] - [ 0.0003409400000000, 0.0044176600000000, 0.0021383900000000 ] - [ 0.0015454600000000, -0.0005852900000000, 0.0001278200000000 ] - [ 0.0001079500000000, 0.0006285400000000, 0.0005642900000000 ] - [ 0.0005113400000000, -0.0006181200000000, 0.0036498000000000 ] - [ -0.0010537900000000, -0.0001740500000000, 0.0056228500000000 ] - [ -0.0047018500000000, -0.0001701700000000, -0.0043717000000000 ] - [ 0.0012111500000000, 0.0003937500000000, 0.0060599700000000 ] - [ -0.0029039200000000, -0.0013547800000000, -0.0037007300000000 ] - [ -0.0073369300000000, -0.0006919100000000, -0.0562669000000000 ] - [ -0.0035249700000000, -0.0050709000000000, -0.0120298400000000 ] - [ 0.0008891900000000, 0.0016070300000000, -0.0052949000000000 ] - [ 0.0000131000000000, 0.0009132100000000, 0.0029070100000000 ] - [ -0.0010367900000000, -0.0025078200000000, -0.0046579200000000 ] - [ -0.0017532200000000, -0.0037817600000000, 0.0107142900000000 ] - [ 0.0008716000000000, 0.0008121700000000, 0.0028838800000000 ] - [ 0.0370369000000000, 0.0072303100000000, 0.1036705000000000 ] - [ -0.0013941100000000, -0.0008149700000000, 0.0042194400000000 ] - [ -0.0047951600000000, 0.0079335800000000, 0.0029669400000000 ] - [ 0.0002846900000000, 0.0012442200000000, 0.0042187600000000 ] - [ -0.0003486200000000, -0.0002106200000000, 0.0019214800000000 ] - [ -0.0004258900000000, -0.0034754600000000, 0.0039545500000000 ] - [ 0.0010660700000000, 0.0003155100000000, 0.0019105900000000 ] - [ 0.0056009400000000, -0.0005160700000000, 0.0046864800000000 ] - [ -0.0007206600000000, 0.0024221800000000, 0.0063396600000000 ] - [ -0.0034391200000000, 0.0028366800000000, 0.0013360800000000 ] - [ -0.0006324700000000, -0.0022354400000000, 0.0063364500000000 ] - [ -0.0019550000000000, -0.0088829700000000, 0.0054006100000000 ] - [ -0.0012396200000000, -0.0001729600000000, -0.0019082200000000 ] - [ -0.0005866000000000, 0.0013545800000000, -0.0031098000000000 ] - [ 0.0004055900000000, -0.0003091200000000, -0.0017238900000000 ] - [ 0.0004591100000000, 0.0000243900000000, -0.0031130300000000 ] - [ -0.0000515600000000, 0.0005419500000000, -0.0018936000000000 ] - [ 0.0000507500000000, 0.0001256000000000, -0.0003768200000000 ] - [ 0.0005451300000000, 0.0006093200000000, -0.0026368200000000 ] - [ 0.0107612100000000, -0.0061233800000000, -0.0022619700000000 ] - [ -0.0002118500000000, -0.0012686800000000, -0.0019773700000000 ] - [ 0.0070401100000000, 0.0080610200000000, -0.0018499800000000 ] - [ -0.0159262100000000, -0.0053043300000000, -0.0135038300000000 ] - [ -0.0000710900000000, -0.0010587500000000, -0.0031739600000000 ] - [ -0.0001076300000000, -0.0002966600000000, -0.0018949300000000 ] - [ -0.0020021500000000, 0.0077394100000000, -0.0079006100000000 ] - [ 0.0044752400000000, 0.0031435900000000, -0.0022699000000000 ] - [ -0.0000687000000000, -0.0067616000000000, -0.0078978400000000 ] - [ 0.0034255200000000, 0.0025098000000000, -0.0004969400000000 ] - [ 0.0003127100000000, -0.0005750900000000, -0.0014964300000000 ] - [ -0.0001937600000000, -0.0001393700000000, -0.0000476800000000 ] - [ 0.0001438500000000, -0.0004093600000000, -0.0014980400000000 ] - [ -0.0001521700000000, 0.0006122000000000, -0.0135084400000000 ] - [ -0.0006945100000000, -0.0004674800000000, -0.0018631500000000 ] - [ -0.0003865200000000, 0.0005579700000000, -0.0019711800000000 ] - [ -0.0074224700000000, -0.0005252600000000, -0.0061963100000000 ]- atom: 27 displacement: [ 0.0100000000000000, 0.0000000000596945, 0.0000000000000000 ] forces: - [ 0.0032983100000000, 0.0030445100000000, -0.0008035100000000 ] - [ 0.0145193000000000, -0.0093105000000000, -0.0081880600000000 ] - [ -0.0023541500000000, -0.0003018800000000, -0.0008463000000000 ] - [ -0.0051215100000000, -0.0004380500000000, 0.0003258800000000 ] - [ -0.0012071700000000, -0.0028765700000000, -0.0005719900000000 ] - [ -0.0001687500000000, -0.0005070100000000, 0.0003648200000000 ] - [ 0.0141116500000000, -0.0035849900000000, 0.0008424700000000 ] - [ 0.0113525200000000, 0.0045709900000000, 0.0030248600000000 ] - [ 0.0033023800000000, -0.0003461000000000, -0.0008259800000000 ] - [ 0.0005754800000000, 0.0070350000000000, -0.0007126700000000 ] - [ 0.0011738500000000, 0.0001240000000000, 0.0010283500000000 ] - [ -0.0021218900000000, 0.0006349600000000, 0.0012370400000000 ] - [ -0.0022005600000000, -0.0013804500000000, -0.0017314900000000 ] - [ 0.0004977600000000, 0.0004838000000000, -0.0001564800000000 ] - [ -0.0028140700000000, -0.0054359200000000, -0.0024662900000000 ] - [ -0.0008952200000000, 0.0009597800000000, 0.0010917100000000 ] - [ -0.0109818200000000, 0.0034992400000000, 0.0006449400000000 ] - [ 0.0044444200000000, 0.0044090700000000, -0.0001067600000000 ] - [ -0.0010084500000000, 0.0023340000000000, -0.0034854000000000 ] - [ 0.0000611100000000, -0.0000254100000000, -0.0022680700000000 ] - [ -0.0013316200000000, 0.0003121700000000, 0.0002342200000000 ] - [ -0.0008168600000000, -0.0014113900000000, 0.0015843900000000 ] - [ 0.0022352000000000, -0.0021273100000000, -0.0010352300000000 ] - [ 0.0008037200000000, -0.0014042500000000, 0.0050739200000000 ] - [ 0.0004955500000000, -0.0001402400000000, 0.0047648700000000 ] - [ 0.0035552800000000, -0.0003939600000000, 0.0033080100000000 ] - [ -0.0734799300000000, 0.0114396300000000, 0.0149206000000000 ] - [ 0.0007656100000000, 0.0048803300000000, -0.0031702400000000 ] - [ -0.0042880100000000, -0.0039059300000000, 0.0031865000000000 ] - [ -0.0033164300000000, 0.0013217200000000, 0.0001649200000000 ] - [ 0.0126595700000000, -0.0058470100000000, 0.0006723200000000 ] - [ 0.0008963800000000, 0.0011198800000000, -0.0050114400000000 ] - [ 0.0006114400000000, 0.0001286000000000, 0.0007519200000000 ] - [ 0.0042702800000000, -0.0051199000000000, -0.0052446500000000 ] - [ 0.0010222300000000, -0.0002240800000000, -0.0000611400000000 ] - [ -0.0021482500000000, -0.0065231900000000, 0.0035087300000000 ] - [ 0.0019401600000000, 0.0129630000000000, -0.0045747600000000 ] - [ -0.0043124300000000, -0.0032417900000000, 0.0107924500000000 ] - [ 0.0004029700000000, 0.0009569400000000, -0.0006938900000000 ] - [ -0.0000186900000000, -0.0004066300000000, 0.0001860100000000 ] - [ 0.0012331000000000, -0.0001439000000000, 0.0000163700000000 ] - [ 0.0186011200000000, 0.0004568700000000, -0.0023037200000000 ] - [ 0.0000867500000000, -0.0004429800000000, 0.0000764200000000 ] - [ 0.0110366700000000, -0.0048327500000000, -0.0045477500000000 ] - [ 0.0007318900000000, -0.0006324100000000, -0.0002637300000000 ] - [ 0.0128889600000000, -0.0014632700000000, -0.0014847500000000 ] - [ -0.0055630000000000, 0.0028778000000000, -0.0005119000000000 ] - [ -0.0035955500000000, -0.0017062500000000, -0.0070098800000000 ] - [ -0.0000735000000000, -0.0002330600000000, -0.0004590100000000 ] - [ 0.0002616700000000, -0.0002959400000000, 0.0004816400000000 ] - [ 0.0004079400000000, -0.0010080300000000, 0.0007792700000000 ] - [ -0.0003556400000000, -0.0003179400000000, -0.0002882800000000 ] - [ -0.0004787200000000, 0.0001209700000000, -0.0000897900000000 ] - [ -0.0002186000000000, 0.0008204000000000, 0.0001444500000000 ] - [ -0.0003832900000000, 0.0010716700000000, -0.0001113500000000 ] - [ 0.0009798200000000, -0.0001289200000000, -0.0005438400000000 ] - [ -0.0008944700000000, -0.0003834900000000, 0.0007563700000000 ] - [ 0.0008428000000000, 0.0014594300000000, -0.0006037100000000 ] - [ -0.0009079400000000, -0.0005925200000000, -0.0005457700000000 ] - [ 0.0009906300000000, 0.0001092700000000, 0.0007543700000000 ]- atom: 27 displacement: [ -0.0100000000000000, -0.0000000000596945, 0.0000000000000000 ] forces: - [ -0.0032817000000000, -0.0030405500000000, 0.0008087900000000 ] - [ -0.0143971800000000, 0.0088994300000000, 0.0077258200000000 ] - [ 0.0023430600000000, 0.0002960000000000, 0.0008457200000000 ] - [ 0.0051119700000000, 0.0004115100000000, -0.0003229100000000 ] - [ 0.0012021800000000, 0.0028710300000000, 0.0005729100000000 ] - [ 0.0001698400000000, 0.0005059400000000, -0.0003706700000000 ] - [ -0.0148358400000000, 0.0030008500000000, -0.0009794300000000 ] - [ -0.0101433500000000, -0.0036415800000000, -0.0028533200000000 ] - [ -0.0034832900000000, 0.0005302400000000, 0.0011547200000000 ] - [ -0.0003412500000000, -0.0071651800000000, 0.0003277000000000 ] - [ -0.0012400700000000, -0.0003794000000000, -0.0006671800000000 ] - [ 0.0023776000000000, -0.0005608500000000, -0.0008700300000000 ] - [ 0.0019463400000000, 0.0013121500000000, 0.0013507200000000 ] - [ -0.0004316400000000, -0.0002372900000000, -0.0002157500000000 ] - [ 0.0025947500000000, 0.0055743000000000, 0.0028307800000000 ] - [ 0.0010698700000000, -0.0011386200000000, -0.0014619300000000 ] - [ 0.0108782100000000, -0.0037403400000000, -0.0002650100000000 ] - [ -0.0045536800000000, -0.0039198500000000, 0.0004781000000000 ] - [ 0.0007739400000000, -0.0024007700000000, 0.0031362900000000 ] - [ -0.0000064700000000, 0.0002789100000000, 0.0019057900000000 ] - [ 0.0011497800000000, -0.0001307000000000, 0.0001233100000000 ] - [ 0.0010002900000000, 0.0012383400000000, -0.0019412500000000 ] - [ -0.0022859800000000, 0.0018812200000000, 0.0014096300000000 ] - [ -0.0005617700000000, 0.0014554700000000, -0.0047028600000000 ] - [ -0.0005850600000000, 0.0002573500000000, -0.0048392100000000 ] - [ -0.0036537800000000, 0.0003794700000000, -0.0031837100000000 ] - [ 0.0729182000000000, -0.0115894800000000, -0.0149745800000000 ] - [ -0.0007093800000000, -0.0047390700000000, 0.0032443200000000 ] - [ 0.0043318100000000, 0.0039890400000000, -0.0028082900000000 ] - [ 0.0033504700000000, -0.0013412800000000, -0.0005307700000000 ] - [ -0.0124889000000000, 0.0057544100000000, -0.0002767400000000 ] - [ -0.0009560900000000, -0.0011355600000000, 0.0046245200000000 ] - [ -0.0006606900000000, -0.0002557300000000, -0.0008526500000000 ] - [ -0.0042575100000000, 0.0051907100000000, 0.0048908000000000 ] - [ -0.0008772400000000, 0.0002464800000000, -0.0000572000000000 ] - [ 0.0022442500000000, 0.0064474100000000, -0.0034354300000000 ] - [ -0.0020396100000000, -0.0128815200000000, 0.0044774300000000 ] - [ 0.0041170100000000, 0.0031725900000000, -0.0106363200000000 ] - [ -0.0004149600000000, -0.0009921500000000, 0.0010791400000000 ] - [ 0.0000643500000000, 0.0005507500000000, -0.0000840300000000 ] - [ -0.0011859700000000, 0.0001550100000000, 0.0003688700000000 ] - [ -0.0184847400000000, -0.0004786400000000, 0.0018974200000000 ] - [ -0.0001179200000000, 0.0004731500000000, 0.0003073200000000 ] - [ -0.0110401300000000, 0.0047682100000000, 0.0041437300000000 ] - [ -0.0007783700000000, 0.0004928100000000, 0.0001740300000000 ] - [ -0.0130299500000000, 0.0015153500000000, 0.0011815900000000 ] - [ 0.0056686200000000, -0.0028853700000000, 0.0004040700000000 ] - [ 0.0037041700000000, 0.0016224500000000, 0.0071094200000000 ] - [ -0.0000240900000000, 0.0003464500000000, 0.0003702300000000 ] - [ -0.0004039700000000, 0.0002740900000000, -0.0003787800000000 ] - [ -0.0004102400000000, 0.0009688200000000, -0.0004064500000000 ] - [ 0.0004084700000000, 0.0004499700000000, 0.0003903600000000 ] - [ 0.0005106700000000, -0.0001057400000000, 0.0004657500000000 ] - [ 0.0002513700000000, -0.0008517100000000, -0.0005247800000000 ] - [ 0.0003498500000000, -0.0010469200000000, 0.0004829900000000 ] - [ -0.0010207100000000, 0.0001165900000000, 0.0001639900000000 ] - [ 0.0008400600000000, 0.0002432000000000, -0.0008371600000000 ] - [ -0.0008303100000000, -0.0014101000000000, 0.0002221900000000 ] - [ 0.0010535100000000, 0.0006181500000000, 0.0004570700000000 ] - [ -0.0008987900000000, -0.0002194400000000, -0.0006490500000000 ]- atom: 27 displacement: [ -0.0050000000458805, 0.0086602540113553, 0.0000000000000000 ] forces: - [ 0.0005921700000000, 0.0005679900000000, 0.0009589800000000 ] - [ -0.0142966800000000, 0.0200044100000000, 0.0117606300000000 ] - [ 0.0024837600000000, 0.0006263100000000, 0.0015578600000000 ] - [ 0.0024293600000000, 0.0025534700000000, -0.0040958300000000 ] - [ -0.0038605900000000, -0.0031965600000000, -0.0005935600000000 ] - [ -0.0004991200000000, -0.0003618500000000, -0.0004840700000000 ] - [ -0.0056849100000000, 0.0071680600000000, 0.0000075800000000 ] - [ -0.0047575600000000, 0.0106396900000000, 0.0002664700000000 ] - [ -0.0024701700000000, 0.0031264900000000, 0.0015716900000000 ] - [ 0.0027169500000000, -0.0092463300000000, 0.0013252100000000 ] - [ -0.0011671400000000, -0.0025436900000000, -0.0011870500000000 ] - [ 0.0021702500000000, 0.0014016100000000, -0.0012068600000000 ] - [ 0.0002845500000000, 0.0003977200000000, -0.0005564800000000 ] - [ 0.0003741200000000, -0.0008672200000000, -0.0009964200000000 ] - [ 0.0037021500000000, -0.0047882500000000, 0.0026000600000000 ] - [ -0.0002553200000000, 0.0012023200000000, 0.0000176600000000 ] - [ 0.0053841800000000, 0.0018370500000000, 0.0013913400000000 ] - [ 0.0011871100000000, 0.0041121500000000, 0.0012005600000000 ] - [ 0.0014236600000000, -0.0045579000000000, 0.0041115000000000 ] - [ -0.0012134500000000, 0.0007983800000000, -0.0007471300000000 ] - [ 0.0000132400000000, -0.0000618900000000, 0.0003037000000000 ] - [ 0.0000187400000000, 0.0005973500000000, 0.0008119700000000 ] - [ -0.0005368600000000, 0.0005527000000000, -0.0030055500000000 ] - [ 0.0002210200000000, -0.0014729900000000, 0.0016329200000000 ] - [ -0.0004196300000000, -0.0006566500000000, -0.0094031200000000 ] - [ 0.0024183300000000, 0.0014091900000000, 0.0024248300000000 ] - [ 0.0466495000000000, -0.0719871600000000, -0.0262055700000000 ] - [ -0.0001883300000000, -0.0010245900000000, 0.0004946900000000 ] - [ 0.0015726700000000, 0.0153055500000000, -0.0026929500000000 ] - [ 0.0034548900000000, -0.0003424000000000, 0.0039396300000000 ] - [ -0.0140748500000000, 0.0017410100000000, -0.0030750600000000 ] - [ -0.0001463600000000, -0.0039060800000000, 0.0030527700000000 ] - [ -0.0000536900000000, 0.0003674500000000, -0.0011363400000000 ] - [ -0.0065675700000000, 0.0083430600000000, 0.0078788400000000 ] - [ -0.0001516000000000, -0.0005444400000000, -0.0004213100000000 ] - [ 0.0037703200000000, 0.0085585900000000, -0.0041591500000000 ] - [ 0.0005640600000000, 0.0049935800000000, -0.0005883600000000 ] - [ -0.0004080600000000, -0.0006577100000000, 0.0001020300000000 ] - [ -0.0010742300000000, 0.0003030700000000, 0.0014018900000000 ] - [ -0.0001274600000000, 0.0005838900000000, 0.0000254900000000 ] - [ -0.0003203000000000, -0.0006125300000000, 0.0011522300000000 ] - [ -0.0000790500000000, 0.0015570500000000, -0.0011349200000000 ] - [ -0.0000144900000000, -0.0001606300000000, 0.0014433300000000 ] - [ -0.0186752600000000, 0.0107574000000000, 0.0080321100000000 ] - [ -0.0004462300000000, 0.0003713900000000, 0.0001278100000000 ] - [ -0.0077904500000000, -0.0069241200000000, 0.0016494100000000 ] - [ 0.0045747200000000, 0.0033230900000000, 0.0038443400000000 ] - [ -0.0010209200000000, -0.0002975300000000, -0.0034332800000000 ] - [ -0.0003061800000000, -0.0002594700000000, 0.0004059100000000 ] - [ -0.0009287900000000, 0.0009001100000000, -0.0002169700000000 ] - [ 0.0006442600000000, 0.0012937800000000, 0.0000128100000000 ] - [ 0.0002013500000000, -0.0007287000000000, -0.0002509600000000 ] - [ -0.0000794000000000, 0.0000668200000000, 0.0001986700000000 ] - [ 0.0000499600000000, 0.0004174300000000, 0.0000735400000000 ] - [ 0.0006856100000000, 0.0001531100000000, 0.0003272500000000 ] - [ 0.0001864800000000, -0.0001615900000000, -0.0002976200000000 ] - [ -0.0000497200000000, -0.0009548500000000, -0.0006238700000000 ] - [ 0.0008342300000000, 0.0007069400000000, -0.0000845600000000 ] - [ -0.0003455600000000, 0.0003030000000000, 0.0003751400000000 ] - [ -0.0005976900000000, -0.0007260700000000, 0.0001161200000000 ]- atom: 27 displacement: [ 0.0050000000458805, -0.0086602540113553, 0.0000000000000000 ] forces: - [ -0.0005806100000000, -0.0005932600000000, -0.0009321600000000 ] - [ 0.0150249700000000, -0.0208557200000000, -0.0130447100000000 ] - [ -0.0024636600000000, -0.0006148300000000, -0.0015431600000000 ] - [ -0.0023909400000000, -0.0025141900000000, 0.0040818200000000 ] - [ 0.0038037700000000, 0.0031880200000000, 0.0005742300000000 ] - [ 0.0004917900000000, 0.0003619000000000, 0.0004971200000000 ] - [ 0.0052971000000000, -0.0074627500000000, -0.0002806600000000 ] - [ 0.0049224400000000, -0.0103876500000000, -0.0006508900000000 ] - [ 0.0022758300000000, -0.0029308000000000, -0.0011986600000000 ] - [ -0.0025746100000000, 0.0090277200000000, -0.0017306600000000 ] - [ 0.0011211700000000, 0.0022953300000000, 0.0015743000000000 ] - [ -0.0019316700000000, -0.0013477100000000, 0.0015915100000000 ] - [ -0.0005105300000000, -0.0004617000000000, 0.0002146300000000 ] - [ -0.0003064500000000, 0.0011138100000000, 0.0006282500000000 ] - [ -0.0037779400000000, 0.0050491400000000, -0.0022337500000000 ] - [ 0.0004297900000000, -0.0013704800000000, -0.0003688300000000 ] - [ -0.0054682900000000, -0.0021274700000000, -0.0010348300000000 ] - [ -0.0016532300000000, -0.0030889500000000, -0.0008961300000000 ] - [ -0.0016826000000000, 0.0044761900000000, -0.0044412300000000 ] - [ 0.0012781300000000, -0.0005448700000000, 0.0003644300000000 ] - [ -0.0002010300000000, 0.0002367500000000, 0.0000537100000000 ] - [ 0.0001636000000000, -0.0007829500000000, -0.0011860000000000 ] - [ 0.0004480500000000, -0.0007693700000000, 0.0033738300000000 ] - [ 0.0000362900000000, 0.0015313000000000, -0.0012237400000000 ] - [ 0.0003337400000000, 0.0007398600000000, 0.0092227800000000 ] - [ -0.0025187600000000, -0.0014220500000000, -0.0022874400000000 ] - [ -0.0465133600000000, 0.0720393800000000, 0.0277710900000000 ] - [ 0.0002203300000000, 0.0011164100000000, -0.0003580000000000 ] - [ -0.0015529000000000, -0.0155380800000000, 0.0031094400000000 ] - [ -0.0034617200000000, 0.0003251000000000, -0.0043186200000000 ] - [ 0.0141981100000000, -0.0017098900000000, 0.0034833300000000 ] - [ 0.0001033000000000, 0.0039365000000000, -0.0034281800000000 ] - [ 0.0000016300000000, -0.0004994200000000, 0.0010296900000000 ] - [ 0.0066261400000000, -0.0083697900000000, -0.0083024400000000 ] - [ 0.0002901300000000, 0.0005620900000000, 0.0003192400000000 ] - [ -0.0036222500000000, -0.0085928100000000, 0.0042263700000000 ] - [ -0.0006372300000000, -0.0047726100000000, 0.0004537100000000 ] - [ 0.0002833800000000, 0.0006612800000000, -0.0000884100000000 ] - [ 0.0010461700000000, -0.0003511400000000, -0.0010087700000000 ] - [ 0.0001780700000000, -0.0004292500000000, 0.0000892700000000 ] - [ 0.0003578500000000, 0.0006253000000000, -0.0007618200000000 ] - [ -0.0000591100000000, -0.0015998200000000, 0.0007924200000000 ] - [ -0.0000185800000000, 0.0001863800000000, -0.0010560300000000 ] - [ 0.0183921900000000, -0.0106661100000000, -0.0082844900000000 ] - [ 0.0004151300000000, -0.0004995600000000, -0.0002160000000000 ] - [ 0.0077485600000000, 0.0069203200000000, -0.0019997600000000 ] - [ -0.0043780500000000, -0.0032601800000000, -0.0038830000000000 ] - [ 0.0010971100000000, 0.0001801300000000, 0.0034731100000000 ] - [ 0.0002017500000000, 0.0003771800000000, -0.0005083600000000 ] - [ 0.0007834900000000, -0.0009211800000000, 0.0003056700000000 ] - [ -0.0006346500000000, -0.0013245100000000, 0.0003538000000000 ] - [ -0.0001535700000000, 0.0008499500000000, 0.0003378500000000 ] - [ 0.0001295500000000, -0.0000498600000000, 0.0001683000000000 ] - [ -0.0000145700000000, -0.0004553500000000, -0.0004591500000000 ] - [ -0.0007257400000000, -0.0001299800000000, 0.0000453100000000 ] - [ -0.0002197900000000, 0.0001464600000000, -0.0000883600000000 ] - [ 0.0000007700000000, 0.0008047700000000, 0.0005076200000000 ] - [ -0.0008138900000000, -0.0006596300000000, -0.0003089800000000 ] - [ 0.0004881300000000, -0.0002688500000000, -0.0004848900000000 ] - [ 0.0006772300000000, 0.0006214900000000, -0.0000346900000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0008864200000000, 0.0010735000000000, -0.0034162800000000 ] - [ -0.0069714600000000, 0.0086387200000000, 0.0162621000000000 ] - [ -0.0007958400000000, -0.0004064500000000, -0.0002011700000000 ] - [ -0.0011626500000000, -0.0012164800000000, -0.0012233100000000 ] - [ 0.0016839900000000, 0.0000809500000000, 0.0013611900000000 ] - [ 0.0004034700000000, -0.0000777700000000, -0.0023558300000000 ] - [ -0.0024795500000000, 0.0022743300000000, 0.0107746200000000 ] - [ -0.0007991700000000, 0.0036957100000000, 0.0135284900000000 ] - [ -0.0024588800000000, 0.0022411000000000, -0.0067212700000000 ] - [ 0.0007770900000000, 0.0001505700000000, 0.0009147200000000 ] - [ -0.0006562900000000, -0.0034964600000000, -0.0020752200000000 ] - [ 0.0036123800000000, 0.0004862800000000, -0.0018783800000000 ] - [ -0.0009149500000000, 0.0005163400000000, -0.0026697300000000 ] - [ 0.0002100600000000, -0.0002035800000000, -0.0017125300000000 ] - [ -0.0025437600000000, -0.0017508800000000, 0.0023261900000000 ] - [ 0.0000753800000000, -0.0006424200000000, -0.0024897400000000 ] - [ 0.0009897800000000, 0.0011559600000000, 0.0019916900000000 ] - [ -0.0027187900000000, 0.0029381500000000, 0.0102287700000000 ] - [ 0.0015389000000000, -0.0010467600000000, 0.0009515300000000 ] - [ -0.0031925200000000, -0.0010284300000000, 0.0019623900000000 ] - [ 0.0003371800000000, -0.0000303800000000, -0.0005626300000000 ] - [ 0.0018672200000000, 0.0029631700000000, 0.0011511600000000 ] - [ 0.0009083200000000, -0.0009288800000000, -0.0032532000000000 ] - [ -0.0004428200000000, 0.0006797800000000, -0.0028872600000000 ] - [ 0.0011933000000000, -0.0020316200000000, -0.0028260200000000 ] - [ -0.0027741200000000, -0.0001647700000000, -0.0048194800000000 ] - [ 0.0145796600000000, -0.0221159600000000, -0.0460234300000000 ] - [ -0.0000958300000000, 0.0015445200000000, -0.0040812000000000 ] - [ 0.0028156600000000, 0.0021685400000000, -0.0047342200000000 ] - [ 0.0032421300000000, 0.0036510400000000, 0.0067112500000000 ] - [ -0.0029145800000000, -0.0017644900000000, -0.0047341000000000 ] - [ -0.0044691600000000, -0.0021807800000000, 0.0067094800000000 ] - [ -0.0001169100000000, 0.0001668700000000, -0.0017592400000000 ] - [ -0.0050487900000000, 0.0064216500000000, 0.0077191500000000 ] - [ 0.0001051300000000, 0.0000173300000000, -0.0017733800000000 ] - [ -0.0007558000000000, 0.0005212600000000, -0.0014751300000000 ] - [ -0.0001898300000000, -0.0052642700000000, 0.0024151500000000 ] - [ 0.0013377900000000, 0.0003886600000000, 0.0021075800000000 ] - [ 0.0005900500000000, 0.0001228800000000, 0.0005823100000000 ] - [ 0.0000336600000000, -0.0003128200000000, 0.0002319300000000 ] - [ 0.0001777700000000, -0.0002445200000000, 0.0005026600000000 ] - [ 0.0081526000000000, 0.0002980800000000, -0.0008958700000000 ] - [ -0.0000036900000000, 0.0003285100000000, 0.0008640200000000 ] - [ 0.0030800800000000, -0.0006865400000000, -0.0009232500000000 ] - [ -0.0006777300000000, 0.0002709800000000, 0.0001826200000000 ] - [ -0.0013319500000000, 0.0013559600000000, -0.0013207300000000 ] - [ -0.0011405800000000, 0.0031270700000000, 0.0006405000000000 ] - [ -0.0008296500000000, -0.0020043000000000, 0.0017052300000000 ] - [ 0.0002321500000000, -0.0002001000000000, 0.0018682600000000 ] - [ -0.0007448000000000, 0.0007145000000000, 0.0013600200000000 ] - [ -0.0008870200000000, 0.0008534300000000, 0.0005840400000000 ] - [ 0.0011426800000000, 0.0007965500000000, 0.0013613400000000 ] - [ -0.0011144200000000, -0.0007738400000000, 0.0008637800000000 ] - [ -0.0000888100000000, 0.0004537300000000, 0.0004869900000000 ] - [ 0.0009354500000000, -0.0003363200000000, 0.0005016300000000 ] - [ -0.0006221800000000, 0.0000324700000000, 0.0004873200000000 ] - [ -0.0001646900000000, 0.0001246800000000, 0.0027805500000000 ] - [ -0.0004079500000000, -0.0000882300000000, 0.0009259800000000 ] - [ 0.0002592900000000, -0.0001940400000000, 0.0020380000000000 ] - [ 0.0001204400000000, -0.0010622000000000, 0.0017299400000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0008752200000000, -0.0010668100000000, 0.0034101000000000 ] - [ 0.0075297200000000, -0.0093516400000000, -0.0167581200000000 ] - [ 0.0007984700000000, 0.0004051700000000, 0.0001939900000000 ] - [ 0.0011647900000000, 0.0012075500000000, 0.0012691300000000 ] - [ -0.0016863300000000, -0.0000789000000000, -0.0013692000000000 ] - [ -0.0004024500000000, 0.0000768900000000, 0.0023670100000000 ] - [ 0.0021662900000000, -0.0024978600000000, -0.0110706400000000 ] - [ 0.0010312200000000, -0.0034028900000000, -0.0138347900000000 ] - [ 0.0023004900000000, -0.0020856600000000, 0.0071614700000000 ] - [ -0.0005959000000000, -0.0002989600000000, -0.0012823600000000 ] - [ 0.0005887200000000, 0.0032816400000000, 0.0024542400000000 ] - [ -0.0033960500000000, -0.0004093600000000, 0.0022559500000000 ] - [ 0.0006642300000000, -0.0005868800000000, 0.0023114000000000 ] - [ -0.0001446600000000, 0.0004514700000000, 0.0013571600000000 ] - [ 0.0023501200000000, 0.0019406100000000, -0.0019997200000000 ] - [ 0.0001129100000000, 0.0004610400000000, 0.0021307800000000 ] - [ -0.0010540200000000, -0.0014208600000000, -0.0016498200000000 ] - [ 0.0029949800000000, -0.0029042700000000, -0.0098975600000000 ] - [ -0.0017919600000000, 0.0009797500000000, -0.0013382900000000 ] - [ 0.0032817600000000, 0.0012794300000000, -0.0023365900000000 ] - [ -0.0005206600000000, 0.0002113000000000, 0.0009383100000000 ] - [ -0.0017009700000000, -0.0031656600000000, -0.0015281200000000 ] - [ -0.0009805200000000, 0.0006685000000000, 0.0036247700000000 ] - [ 0.0006984100000000, -0.0005975900000000, 0.0032826100000000 ] - [ -0.0013085300000000, 0.0021708400000000, 0.0027481500000000 ] - [ 0.0026281300000000, 0.0001429400000000, 0.0049278200000000 ] - [ -0.0153252500000000, 0.0229421000000000, 0.0469564500000000 ] - [ 0.0001588300000000, -0.0014011100000000, 0.0041978800000000 ] - [ -0.0027942000000000, -0.0021669500000000, 0.0051589500000000 ] - [ -0.0032400300000000, -0.0037345700000000, -0.0071661200000000 ] - [ 0.0028886100000000, 0.0018081100000000, 0.0051588700000000 ] - [ 0.0044867700000000, 0.0021864400000000, -0.0071677800000000 ] - [ 0.0000652300000000, -0.0002963100000000, 0.0016869300000000 ] - [ 0.0050872100000000, -0.0064114100000000, -0.0081709900000000 ] - [ 0.0000331700000000, 0.0000045500000000, 0.0016933300000000 ] - [ 0.0008272900000000, -0.0006621600000000, 0.0016021800000000 ] - [ 0.0001094600000000, 0.0054214100000000, -0.0025350400000000 ] - [ -0.0014214500000000, -0.0003728000000000, -0.0020458100000000 ] - [ -0.0005968200000000, -0.0001669800000000, -0.0002121400000000 ] - [ 0.0000207100000000, 0.0004508700000000, -0.0001463800000000 ] - [ -0.0001349900000000, 0.0002608900000000, -0.0001309900000000 ] - [ -0.0081647700000000, -0.0003177300000000, 0.0005409100000000 ] - [ -0.0000340400000000, -0.0002950400000000, -0.0004903000000000 ] - [ -0.0030478100000000, 0.0006277600000000, 0.0005143000000000 ] - [ 0.0006300900000000, -0.0004028300000000, -0.0002887500000000 ] - [ 0.0013335700000000, -0.0013198300000000, 0.0009352200000000 ] - [ 0.0012981800000000, -0.0030672400000000, -0.0007519600000000 ] - [ 0.0008784400000000, 0.0018346300000000, -0.0016283700000000 ] - [ -0.0003293100000000, 0.0003144400000000, -0.0019716400000000 ] - [ 0.0006149500000000, -0.0007437100000000, -0.0012679500000000 ] - [ 0.0008858700000000, -0.0009060300000000, -0.0002109600000000 ] - [ -0.0011039000000000, -0.0006674000000000, -0.0012675500000000 ] - [ 0.0011537400000000, 0.0008010800000000, -0.0004898200000000 ] - [ 0.0001186900000000, -0.0004839900000000, -0.0008741500000000 ] - [ -0.0009774600000000, 0.0003620200000000, -0.0001315900000000 ] - [ 0.0005799900000000, -0.0000454100000000, -0.0008738200000000 ] - [ 0.0001175700000000, -0.0002711800000000, -0.0029012700000000 ] - [ 0.0004184900000000, 0.0001290000000000, -0.0013141200000000 ] - [ -0.0001096100000000, 0.0002189200000000, -0.0021414200000000 ] - [ -0.0000306600000000, 0.0009606500000000, -0.0016337600000000 ]