# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d2375b38-75fb-4720-8f0c-393ac4038f19/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 KClO3 / Pnma (62) / materials id 556084](https://mdr.nims.go.jp/datasets/04ce2241-83bc-4bb9-a70d-bfa427a33b8d) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 13.397862640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.621750050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.666180940000000 ] # c points: - symbol: K # 1 coordinates: [ 0.353227430000000, 0.250000000000000, 0.998546930000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.646772570000000, 0.750000000000000, 0.001453070000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.146772570000000, 0.750000000000000, 0.498546930000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.853227430000000, 0.250000000000000, 0.501453070000000 ] mass: 39.098300 - symbol: Cl # 5 coordinates: [ 0.412301210000000, 0.750000000000000, 0.537190840000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.912301210000000, 0.750000000000000, 0.962809160000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.087698790000000, 0.250000000000000, 0.037190840000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.587698790000000, 0.250000000000000, 0.462809160000000 ] mass: 35.453000 - symbol: O # 9 coordinates: [ 0.847021850000000, 0.536225520000000, 0.004390210000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.347021850000000, 0.536225520000000, 0.495609790000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.556625590000000, 0.250000000000000, 0.154669260000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.847021850000000, 0.963774480000000, 0.004390210000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.443374410000000, 0.750000000000000, 0.845330740000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.652978150000000, 0.036225520000000, 0.504390210000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.056625590000000, 0.250000000000000, 0.345330740000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.152978150000000, 0.036225520000000, 0.995609790000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.943374410000000, 0.750000000000000, 0.654669260000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.652978150000000, 0.463774480000000, 0.504390210000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.347021850000000, 0.963774480000000, 0.495609790000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.152978150000000, 0.463774480000000, 0.995609790000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.074638770889802, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.177880551626446, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.214308020382939 ] # c*unit_cell: lattice: - [ 13.397862640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.621750050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.666180940000000 ] # c points: - symbol: K # 1 coordinates: [ 0.353227430000000, 0.250000000000000, 0.998546930000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.646772570000000, 0.750000000000000, 0.001453070000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.146772570000000, 0.750000000000000, 0.498546930000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.853227430000000, 0.250000000000000, 0.501453070000000 ] mass: 39.098300 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.412301210000000, 0.750000000000000, 0.537190840000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.912301210000000, 0.750000000000000, 0.962809160000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.087698790000000, 0.250000000000000, 0.037190840000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.587698790000000, 0.250000000000000, 0.462809160000000 ] mass: 35.453000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.847021850000000, 0.536225520000000, 0.004390210000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.347021850000000, 0.536225520000000, 0.495609790000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.556625590000000, 0.250000000000000, 0.154669260000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.847021850000000, 0.963774480000000, 0.004390210000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.443374410000000, 0.750000000000000, 0.845330740000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.652978150000000, 0.036225520000000, 0.504390210000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.056625590000000, 0.250000000000000, 0.345330740000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.152978150000000, 0.036225520000000, 0.995609790000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.943374410000000, 0.750000000000000, 0.654669260000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.652978150000000, 0.463774480000000, 0.504390210000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.347021850000000, 0.963774480000000, 0.495609790000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.152978150000000, 0.463774480000000, 0.995609790000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 13.397862640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.243500100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.998542820000001 ] # c points: - symbol: K # 1 coordinates: [ 0.353227430000000, 0.125000000000000, 0.332848976666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.353227430000000, 0.625000000000000, 0.332848976666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.353227430000000, 0.125000000000000, 0.666182310000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.353227430000000, 0.625000000000000, 0.666182310000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.353227430000000, 0.125000000000000, 0.999515643333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.353227430000000, 0.625000000000000, 0.999515643333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.646772570000000, 0.375000000000000, 0.000484356666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.646772570000000, 0.875000000000000, 0.000484356666667 ] mass: 39.098300 reduced_to: 7 - symbol: K # 9 coordinates: [ 0.646772570000000, 0.375000000000000, 0.333817690000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 10 coordinates: [ 0.646772570000000, 0.875000000000000, 0.333817690000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 11 coordinates: [ 0.646772570000000, 0.375000000000000, 0.667151023333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 12 coordinates: [ 0.646772570000000, 0.875000000000000, 0.667151023333333 ] mass: 39.098300 reduced_to: 7 - symbol: K # 13 coordinates: [ 0.146772570000000, 0.375000000000000, 0.166182310000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.146772570000000, 0.875000000000000, 0.166182310000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.146772570000000, 0.375000000000000, 0.499515643333333 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.146772570000000, 0.875000000000000, 0.499515643333333 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.146772570000000, 0.375000000000000, 0.832848976666667 ] mass: 39.098300 reduced_to: 13 - symbol: K # 18 coordinates: [ 0.146772570000000, 0.875000000000000, 0.832848976666667 ] mass: 39.098300 reduced_to: 13 - symbol: K # 19 coordinates: [ 0.853227430000000, 0.125000000000000, 0.167151023333333 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.853227430000000, 0.625000000000000, 0.167151023333333 ] mass: 39.098300 reduced_to: 19 - symbol: K # 21 coordinates: [ 0.853227430000000, 0.125000000000000, 0.500484356666667 ] mass: 39.098300 reduced_to: 19 - symbol: K # 22 coordinates: [ 0.853227430000000, 0.625000000000000, 0.500484356666667 ] mass: 39.098300 reduced_to: 19 - symbol: K # 23 coordinates: [ 0.853227430000000, 0.125000000000000, 0.833817690000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 24 coordinates: [ 0.853227430000000, 0.625000000000000, 0.833817690000000 ] mass: 39.098300 reduced_to: 19 - symbol: Cl # 25 coordinates: [ 0.412301210000000, 0.375000000000000, 0.179063613333333 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.412301210000000, 0.875000000000000, 0.179063613333333 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.412301210000000, 0.375000000000000, 0.512396946666667 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.412301210000000, 0.875000000000000, 0.512396946666667 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.412301210000000, 0.375000000000000, 0.845730280000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 30 coordinates: [ 0.412301210000000, 0.875000000000000, 0.845730280000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 31 coordinates: [ 0.912301210000000, 0.375000000000000, 0.320936386666667 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.912301210000000, 0.875000000000000, 0.320936386666667 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 33 coordinates: [ 0.912301210000000, 0.375000000000000, 0.654269720000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 34 coordinates: [ 0.912301210000000, 0.875000000000000, 0.654269720000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 35 coordinates: [ 0.912301210000000, 0.375000000000000, 0.987603053333333 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 36 coordinates: [ 0.912301210000000, 0.875000000000000, 0.987603053333333 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 37 coordinates: [ 0.087698790000000, 0.125000000000000, 0.012396946666667 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.087698790000000, 0.625000000000000, 0.012396946666667 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.087698790000000, 0.125000000000000, 0.345730280000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.087698790000000, 0.625000000000000, 0.345730280000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.087698790000000, 0.125000000000000, 0.679063613333333 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 42 coordinates: [ 0.087698790000000, 0.625000000000000, 0.679063613333333 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 43 coordinates: [ 0.587698790000000, 0.125000000000000, 0.154269720000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.587698790000000, 0.625000000000000, 0.154269720000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 45 coordinates: [ 0.587698790000000, 0.125000000000000, 0.487603053333333 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 46 coordinates: [ 0.587698790000000, 0.625000000000000, 0.487603053333333 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 47 coordinates: [ 0.587698790000000, 0.125000000000000, 0.820936386666667 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 48 coordinates: [ 0.587698790000000, 0.625000000000000, 0.820936386666667 ] mass: 35.453000 reduced_to: 43 - symbol: O # 49 coordinates: [ 0.847021850000000, 0.268112760000000, 0.001463403333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.847021850000000, 0.768112760000000, 0.001463403333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.847021850000000, 0.268112760000000, 0.334796736666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.847021850000000, 0.768112760000000, 0.334796736666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.847021850000000, 0.268112760000000, 0.668130070000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.847021850000000, 0.768112760000000, 0.668130070000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.347021850000000, 0.268112760000000, 0.165203263333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.347021850000000, 0.768112760000000, 0.165203263333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.347021850000000, 0.268112760000000, 0.498536596666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.347021850000000, 0.768112760000000, 0.498536596666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.347021850000000, 0.268112760000000, 0.831869930000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.347021850000000, 0.768112760000000, 0.831869930000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.556625590000000, 0.125000000000000, 0.051556420000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.556625590000000, 0.625000000000000, 0.051556420000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.556625590000000, 0.125000000000000, 0.384889753333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.556625590000000, 0.625000000000000, 0.384889753333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.556625590000000, 0.125000000000000, 0.718223086666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 66 coordinates: [ 0.556625590000000, 0.625000000000000, 0.718223086666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 67 coordinates: [ 0.847021850000000, 0.481887240000000, 0.001463403333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.847021850000000, 0.981887240000000, 0.001463403333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.847021850000000, 0.481887240000000, 0.334796736666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.847021850000000, 0.981887240000000, 0.334796736666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 71 coordinates: [ 0.847021850000000, 0.481887240000000, 0.668130070000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 72 coordinates: [ 0.847021850000000, 0.981887240000000, 0.668130070000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 73 coordinates: [ 0.443374410000000, 0.375000000000000, 0.281776913333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.443374410000000, 0.875000000000000, 0.281776913333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.443374410000000, 0.375000000000000, 0.615110246666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.443374410000000, 0.875000000000000, 0.615110246666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.443374410000000, 0.375000000000000, 0.948443580000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.443374410000000, 0.875000000000000, 0.948443580000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.652978150000000, 0.018112760000000, 0.168130070000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.652978150000000, 0.518112760000000, 0.168130070000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.652978150000000, 0.018112760000000, 0.501463403333333 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.652978150000000, 0.518112760000000, 0.501463403333333 ] mass: 15.999400 reduced_to: 79 - symbol: O # 83 coordinates: [ 0.652978150000000, 0.018112760000000, 0.834796736666667 ] mass: 15.999400 reduced_to: 79 - symbol: O # 84 coordinates: [ 0.652978150000000, 0.518112760000000, 0.834796736666667 ] mass: 15.999400 reduced_to: 79 - symbol: O # 85 coordinates: [ 0.056625590000000, 0.125000000000000, 0.115110246666667 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.056625590000000, 0.625000000000000, 0.115110246666667 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.056625590000000, 0.125000000000000, 0.448443580000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.056625590000000, 0.625000000000000, 0.448443580000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.056625590000000, 0.125000000000000, 0.781776913333333 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.056625590000000, 0.625000000000000, 0.781776913333333 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.152978150000000, 0.018112760000000, 0.331869930000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.152978150000000, 0.518112760000000, 0.331869930000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.152978150000000, 0.018112760000000, 0.665203263333333 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.152978150000000, 0.518112760000000, 0.665203263333333 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.152978150000000, 0.018112760000000, 0.998536596666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.152978150000000, 0.518112760000000, 0.998536596666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 97 coordinates: [ 0.943374410000000, 0.375000000000000, 0.218223086666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.943374410000000, 0.875000000000000, 0.218223086666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.943374410000000, 0.375000000000000, 0.551556420000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.943374410000000, 0.875000000000000, 0.551556420000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.943374410000000, 0.375000000000000, 0.884889753333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.943374410000000, 0.875000000000000, 0.884889753333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.652978150000000, 0.231887240000000, 0.168130070000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.652978150000000, 0.731887240000000, 0.168130070000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 105 coordinates: [ 0.652978150000000, 0.231887240000000, 0.501463403333333 ] mass: 15.999400 reduced_to: 103 - symbol: O # 106 coordinates: [ 0.652978150000000, 0.731887240000000, 0.501463403333333 ] mass: 15.999400 reduced_to: 103 - symbol: O # 107 coordinates: [ 0.652978150000000, 0.231887240000000, 0.834796736666667 ] mass: 15.999400 reduced_to: 103 - symbol: O # 108 coordinates: [ 0.652978150000000, 0.731887240000000, 0.834796736666667 ] mass: 15.999400 reduced_to: 103 - symbol: O # 109 coordinates: [ 0.347021850000000, 0.481887240000000, 0.165203263333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.347021850000000, 0.981887240000000, 0.165203263333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.347021850000000, 0.481887240000000, 0.498536596666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.347021850000000, 0.981887240000000, 0.498536596666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.347021850000000, 0.481887240000000, 0.831869930000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.347021850000000, 0.981887240000000, 0.831869930000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.152978150000000, 0.231887240000000, 0.331869930000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 116 coordinates: [ 0.152978150000000, 0.731887240000000, 0.331869930000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 117 coordinates: [ 0.152978150000000, 0.231887240000000, 0.665203263333333 ] mass: 15.999400 reduced_to: 115 - symbol: O # 118 coordinates: [ 0.152978150000000, 0.731887240000000, 0.665203263333333 ] mass: 15.999400 reduced_to: 115 - symbol: O # 119 coordinates: [ 0.152978150000000, 0.231887240000000, 0.998536596666667 ] mass: 15.999400 reduced_to: 115 - symbol: O # 120 coordinates: [ 0.152978150000000, 0.731887240000000, 0.998536596666667 ] mass: 15.999400 reduced_to: 115born_effective_charge:- # 1 (K) - [ 1.212362490000000, 0.000000000000000, 0.038075440000000 ] - [ 0.000000000000000, 1.231376010000000, 0.000000000000000 ] - [ -0.043923310000000, 0.000000000000000, 1.201329450000000 ]- # 2 (K) - [ 1.212362490000000, 0.000000000000000, 0.038075440000000 ] - [ 0.000000000000000, 1.231376010000000, 0.000000000000000 ] - [ -0.043923310000000, 0.000000000000000, 1.201329450000000 ]- # 3 (K) - [ 1.212362490000000, 0.000000000000000, -0.038075440000000 ] - [ 0.000000000000000, 1.231376010000000, 0.000000000000000 ] - [ 0.043923310000000, 0.000000000000000, 1.201329450000000 ]- # 4 (K) - [ 1.212362490000000, 0.000000000000000, -0.038075440000000 ] - [ 0.000000000000000, 1.231376010000000, 0.000000000000000 ] - [ 0.043923310000000, 0.000000000000000, 1.201329450000000 ]- # 5 (Cl) - [ 1.536517700000000, 0.000000000000000, 0.896517700000000 ] - [ 0.000000000000000, 2.800553680000000, 0.000000000000000 ] - [ 0.752908200000000, 0.000000000000000, 1.938513250000000 ]- # 6 (Cl) - [ 1.536517700000000, 0.000000000000000, -0.896517700000000 ] - [ 0.000000000000000, 2.800553680000000, 0.000000000000000 ] - [ -0.752908200000000, 0.000000000000000, 1.938513250000000 ]- # 7 (Cl) - [ 1.536517700000000, 0.000000000000000, -0.896517700000000 ] - [ 0.000000000000000, 2.800553680000000, 0.000000000000000 ] - [ -0.752908200000000, 0.000000000000000, 1.938513250000000 ]- # 8 (Cl) - [ 1.536517700000000, 0.000000000000000, 0.896517700000000 ] - [ 0.000000000000000, 2.800553680000000, 0.000000000000000 ] - [ 0.752908200000000, 0.000000000000000, 1.938513250000000 ]- # 9 (O) - [ -0.985234030000000, -0.345211300000000, 0.077073040000000 ] - [ -0.750772440000000, -1.650714910000000, 0.071749780000000 ] - [ 0.254496160000000, 0.296853740000000, -0.711098780000000 ]- # 10 (O) - [ -0.985234030000000, -0.345211300000000, -0.077073040000000 ] - [ -0.750772440000000, -1.650714910000000, -0.071749780000000 ] - [ -0.254496160000000, -0.296853740000000, -0.711098780000000 ]- # 11 (O) - [ -0.778412130000000, 0.000000000000000, -0.777708120000000 ] - [ 0.000000000000000, -0.730499870000000, 0.000000000000000 ] - [ -0.219220470000000, 0.000000000000000, -1.717645140000000 ]- # 12 (O) - [ -0.985234030000000, 0.345211300000000, 0.077073040000000 ] - [ 0.750772440000000, -1.650714910000000, -0.071749780000000 ] - [ 0.254496160000000, -0.296853740000000, -0.711098780000000 ]- # 13 (O) - [ -0.778412130000000, 0.000000000000000, -0.777708120000000 ] - [ 0.000000000000000, -0.730499870000000, 0.000000000000000 ] - [ -0.219220470000000, 0.000000000000000, -1.717645140000000 ]- # 14 (O) - [ -0.985234030000000, 0.345211300000000, -0.077073040000000 ] - [ 0.750772440000000, -1.650714910000000, 0.071749780000000 ] - [ -0.254496160000000, 0.296853740000000, -0.711098780000000 ]- # 15 (O) - [ -0.778412130000000, 0.000000000000000, 0.777708120000000 ] - [ 0.000000000000000, -0.730499870000000, 0.000000000000000 ] - [ 0.219220470000000, 0.000000000000000, -1.717645140000000 ]- # 16 (O) - [ -0.985234030000000, 0.345211300000000, 0.077073040000000 ] - [ 0.750772440000000, -1.650714910000000, -0.071749780000000 ] - [ 0.254496160000000, -0.296853740000000, -0.711098780000000 ]- # 17 (O) - [ -0.778412130000000, 0.000000000000000, 0.777708120000000 ] - [ 0.000000000000000, -0.730499870000000, 0.000000000000000 ] - [ 0.219220470000000, 0.000000000000000, -1.717645140000000 ]- # 18 (O) - [ -0.985234030000000, -0.345211300000000, -0.077073040000000 ] - [ -0.750772440000000, -1.650714910000000, -0.071749780000000 ] - [ -0.254496160000000, -0.296853740000000, -0.711098780000000 ]- # 19 (O) - [ -0.985234030000000, 0.345211300000000, -0.077073040000000 ] - [ 0.750772440000000, -1.650714910000000, 0.071749780000000 ] - [ -0.254496160000000, 0.296853740000000, -0.711098780000000 ]- # 20 (O) - [ -0.985234030000000, -0.345211300000000, 0.077073040000000 ] - [ -0.750772440000000, -1.650714910000000, 0.071749780000000 ] - [ 0.254496160000000, 0.296853740000000, -0.711098780000000 ]dielectric_constant: - [ 2.180939480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.411699120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.265917620000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0193306700000000, 0.0000000000000000, -0.0008536600000000 ] - [ -0.0003804500000000, 0.0000000000000000, 0.0008848800000000 ] - [ -0.0004945200000000, 0.0000000000000000, 0.0007740700000000 ] - [ -0.0000408300000000, 0.0000000000000000, 0.0007692000000000 ] - [ -0.0004942600000000, 0.0000000000000000, 0.0007018300000000 ] - [ -0.0000412000000000, 0.0000000000000000, 0.0006496700000000 ] - [ -0.0000156400000000, 0.0002145500000000, -0.0009709800000000 ] - [ -0.0000156400000000, -0.0002145500000000, -0.0009709800000000 ] - [ 0.0007116700000000, 0.0009983700000000, -0.0009322800000000 ] - [ 0.0007116700000000, -0.0009983700000000, -0.0009322800000000 ] - [ -0.0000377100000000, 0.0003003600000000, -0.0003960400000000 ] - [ -0.0000377100000000, -0.0003003600000000, -0.0003960400000000 ] - [ -0.0001344300000000, -0.0010330500000000, 0.0017908800000000 ] - [ -0.0001344300000000, 0.0010330500000000, 0.0017908800000000 ] - [ -0.0001346100000000, -0.0011558000000000, -0.0002672100000000 ] - [ -0.0001346100000000, 0.0011558000000000, -0.0002672100000000 ] - [ -0.0002873000000000, -0.0001064100000000, 0.0007598800000000 ] - [ -0.0002873000000000, 0.0001064100000000, 0.0007598800000000 ] - [ 0.0010853600000000, 0.0000000000000000, -0.0005943100000000 ] - [ 0.0004940100000000, 0.0000000000000000, -0.0006769700000000 ] - [ 0.0016822800000000, 0.0000000000000000, -0.0010219000000000 ] - [ 0.0005508400000000, 0.0000000000000000, -0.0008455600000000 ] - [ 0.0005005800000000, 0.0000000000000000, -0.0007797800000000 ] - [ 0.0003519600000000, 0.0000000000000000, -0.0007844300000000 ] - [ -0.0032501400000000, 0.0006605500000000, -0.0044389300000000 ] - [ -0.0032501400000000, -0.0006605500000000, -0.0044389300000000 ] - [ -0.0020773900000000, 0.0007188500000000, -0.0003804700000000 ] - [ -0.0020773900000000, -0.0007188500000000, -0.0003804700000000 ] - [ -0.0012456500000000, 0.0000027800000000, -0.0010679700000000 ] - [ -0.0012456500000000, -0.0000027800000000, -0.0010679700000000 ] - [ 0.0002701700000000, -0.0003935400000000, 0.0004308400000000 ] - [ 0.0002701700000000, 0.0003935400000000, 0.0004308400000000 ] - [ -0.0002976600000000, 0.0000546400000000, 0.0001491500000000 ] - [ -0.0002976600000000, -0.0000546400000000, 0.0001491500000000 ] - [ -0.0005509800000000, -0.0000024400000000, 0.0007369500000000 ] - [ -0.0005509800000000, 0.0000024400000000, 0.0007369500000000 ] - [ 0.0003573400000000, 0.0000000000000000, 0.0001557000000000 ] - [ 0.0008437200000000, 0.0000000000000000, -0.0005998400000000 ] - [ 0.0100957500000000, 0.0000000000000000, -0.0041833900000000 ] - [ 0.0013687800000000, 0.0000000000000000, -0.0010587200000000 ] - [ 0.0011961000000000, 0.0000000000000000, -0.0016365900000000 ] - [ 0.0010972600000000, 0.0000000000000000, -0.0010100400000000 ] - [ 0.0027762000000000, 0.0000000000000000, -0.0017156700000000 ] - [ 0.0007998400000000, 0.0000000000000000, 0.0006248700000000 ] - [ 0.0068000400000000, 0.0000000000000000, 0.0084524200000000 ] - [ 0.0008034900000000, 0.0000000000000000, 0.0009816700000000 ] - [ 0.0011734100000000, 0.0000000000000000, 0.0009611500000000 ] - [ 0.0009049300000000, 0.0000000000000000, 0.0008386200000000 ] - [ -0.0003664600000000, -0.0010648300000000, -0.0014169700000000 ] - [ -0.0002933300000000, -0.0010510700000000, -0.0014157100000000 ] - [ -0.0008832900000000, -0.0010693000000000, -0.0014275300000000 ] - [ -0.0007438700000000, -0.0013477200000000, -0.0013742100000000 ] - [ -0.0005209800000000, -0.0011882400000000, -0.0013731600000000 ] - [ -0.0004008800000000, -0.0011314500000000, -0.0013088300000000 ] - [ 0.0017741400000000, -0.0004331800000000, 0.0017743600000000 ] - [ 0.0009847400000000, -0.0003443200000000, 0.0018842000000000 ] - [ 0.0013435700000000, -0.0011317400000000, 0.0009219300000000 ] - [ 0.0006035500000000, -0.0006430600000000, 0.0014446800000000 ] - [ 0.0001555500000000, -0.0008932000000000, 0.0014377700000000 ] - [ 0.0001202200000000, -0.0008943900000000, 0.0014570600000000 ] - [ -0.0013200300000000, 0.0000000000000000, 0.0011795800000000 ] - [ -0.0011117900000000, 0.0000000000000000, -0.0001477000000000 ] - [ 0.0032950100000000, 0.0000000000000000, -0.0030356000000000 ] - [ -0.0011179000000000, 0.0000000000000000, -0.0004348300000000 ] - [ -0.0011418100000000, 0.0000000000000000, -0.0006975700000000 ] - [ -0.0011267800000000, 0.0000000000000000, -0.0003623600000000 ] - [ -0.0002933300000000, 0.0010510700000000, -0.0014157100000000 ] - [ -0.0003664600000000, 0.0010648300000000, -0.0014169700000000 ] - [ -0.0007438700000000, 0.0013477200000000, -0.0013742100000000 ] - [ -0.0008832900000000, 0.0010693000000000, -0.0014275300000000 ] - [ -0.0004008800000000, 0.0011314500000000, -0.0013088300000000 ] - [ -0.0005209800000000, 0.0011882400000000, -0.0013731600000000 ] - [ 0.0022668800000000, -0.0006983700000000, 0.0027004700000000 ] - [ 0.0022668800000000, 0.0006983700000000, 0.0027004700000000 ] - [ 0.0016556400000000, 0.0000831400000000, 0.0005492100000000 ] - [ 0.0016556400000000, -0.0000831400000000, 0.0005492100000000 ] - [ 0.0013077300000000, -0.0000218700000000, 0.0005830800000000 ] - [ 0.0013077300000000, 0.0000218700000000, 0.0005830800000000 ] - [ -0.0009013100000000, -0.0005123200000000, -0.0008532600000000 ] - [ 0.0000117100000000, -0.0010895200000000, -0.0013213400000000 ] - [ -0.0022709300000000, 0.0009732000000000, -0.0026649500000000 ] - [ 0.0000256500000000, -0.0010902000000000, -0.0014941900000000 ] - [ -0.0000994000000000, -0.0008755100000000, -0.0014242600000000 ] - [ 0.0000319000000000, -0.0010113900000000, -0.0014193600000000 ] - [ -0.0013570100000000, 0.0000000000000000, -0.0008419700000000 ] - [ -0.0011771200000000, 0.0000000000000000, 0.0000837300000000 ] - [ -0.0029135300000000, 0.0000000000000000, 0.0039670200000000 ] - [ -0.0013310100000000, 0.0000000000000000, 0.0005746900000000 ] - [ -0.0012867800000000, 0.0000000000000000, 0.0007497000000000 ] - [ -0.0012362300000000, 0.0000000000000000, 0.0004644100000000 ] - [ -0.0000569300000000, 0.0006227200000000, 0.0013429700000000 ] - [ -0.0000114800000000, -0.0006910800000000, 0.0014087500000000 ] - [ 0.0000833700000000, -0.0009400500000000, 0.0017463600000000 ] - [ 0.0000784700000000, -0.0008774700000000, 0.0015315800000000 ] - [ 0.0003876600000000, -0.0012418200000000, 0.0011593900000000 ] - [ 0.0001765600000000, -0.0009545000000000, 0.0013193100000000 ] - [ 0.0006461400000000, 0.0001326100000000, -0.0000376700000000 ] - [ 0.0006461400000000, -0.0001326100000000, -0.0000376700000000 ] - [ 0.0007926200000000, 0.0000763600000000, 0.0002867500000000 ] - [ 0.0007926200000000, -0.0000763600000000, 0.0002867500000000 ] - [ 0.0010149200000000, 0.0000081000000000, -0.0001963800000000 ] - [ 0.0010149200000000, -0.0000081000000000, -0.0001963800000000 ] - [ -0.0009013100000000, 0.0005123200000000, -0.0008532600000000 ] - [ 0.0000117100000000, 0.0010895200000000, -0.0013213400000000 ] - [ -0.0022709300000000, -0.0009732000000000, -0.0026649500000000 ] - [ 0.0000256500000000, 0.0010902000000000, -0.0014941900000000 ] - [ -0.0000994000000000, 0.0008755100000000, -0.0014242600000000 ] - [ 0.0000319000000000, 0.0010113900000000, -0.0014193600000000 ] - [ 0.0009847400000000, 0.0003443200000000, 0.0018842000000000 ] - [ 0.0017741400000000, 0.0004331800000000, 0.0017743600000000 ] - [ 0.0006035500000000, 0.0006430600000000, 0.0014446800000000 ] - [ 0.0013435700000000, 0.0011317400000000, 0.0009219300000000 ] - [ 0.0001202200000000, 0.0008943900000000, 0.0014570600000000 ] - [ 0.0001555500000000, 0.0008932000000000, 0.0014377700000000 ] - [ -0.0000569300000000, -0.0006227200000000, 0.0013429700000000 ] - [ -0.0000114800000000, 0.0006910800000000, 0.0014087500000000 ] - [ 0.0000833700000000, 0.0009400500000000, 0.0017463600000000 ] - [ 0.0000784700000000, 0.0008774700000000, 0.0015315800000000 ] - [ 0.0003876600000000, 0.0012418200000000, 0.0011593900000000 ] - [ 0.0001765600000000, 0.0009545000000000, 0.0013193100000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0197220500000000, 0.0000000000000000, 0.0022499800000000 ] - [ 0.0007432400000000, 0.0000000000000000, 0.0006425000000000 ] - [ 0.0008554100000000, 0.0000000000000000, 0.0007495000000000 ] - [ 0.0004027700000000, 0.0000000000000000, 0.0007567500000000 ] - [ 0.0008556500000000, 0.0000000000000000, 0.0008325800000000 ] - [ 0.0004023700000000, 0.0000000000000000, 0.0008820500000000 ] - [ -0.0003473600000000, -0.0002132100000000, -0.0005573700000000 ] - [ -0.0003473600000000, 0.0002132100000000, -0.0005573700000000 ] - [ -0.0010726000000000, -0.0009898700000000, -0.0005972700000000 ] - [ -0.0010726000000000, 0.0009898700000000, -0.0005972700000000 ] - [ -0.0003256600000000, -0.0002983700000000, -0.0011317900000000 ] - [ -0.0003256600000000, 0.0002983700000000, -0.0011317900000000 ] - [ -0.0002202300000000, 0.0010385200000000, -0.0002663500000000 ] - [ -0.0002202300000000, -0.0010385200000000, -0.0002663500000000 ] - [ -0.0002205400000000, 0.0011612700000000, 0.0017995400000000 ] - [ -0.0002205400000000, -0.0011612700000000, 0.0017995400000000 ] - [ -0.0000705500000000, 0.0001067300000000, 0.0007683100000000 ] - [ -0.0000705500000000, -0.0001067300000000, 0.0007683100000000 ] - [ -0.0007252900000000, 0.0000000000000000, -0.0009356200000000 ] - [ -0.0001342700000000, 0.0000000000000000, -0.0008517400000000 ] - [ -0.0013222600000000, 0.0000000000000000, -0.0005045100000000 ] - [ -0.0001914500000000, 0.0000000000000000, -0.0006827800000000 ] - [ -0.0001406900000000, 0.0000000000000000, -0.0007488100000000 ] - [ 0.0000079100000000, 0.0000000000000000, -0.0007436800000000 ] - [ 0.0014232000000000, -0.0006910900000000, 0.0028099000000000 ] - [ 0.0014232000000000, 0.0006910900000000, 0.0028099000000000 ] - [ 0.0002409700000000, -0.0007440700000000, -0.0012694100000000 ] - [ 0.0002409700000000, 0.0007440700000000, -0.0012694100000000 ] - [ -0.0005662400000000, -0.0000037300000000, -0.0005676600000000 ] - [ -0.0005662400000000, 0.0000037300000000, -0.0005676600000000 ] - [ -0.0020840000000000, 0.0004006500000000, 0.0012039000000000 ] - [ -0.0020840000000000, -0.0004006500000000, 0.0012039000000000 ] - [ -0.0015143900000000, -0.0000539900000000, 0.0014856900000000 ] - [ -0.0015143900000000, 0.0000539900000000, 0.0014856900000000 ] - [ -0.0012621000000000, 0.0000037600000000, 0.0008974500000000 ] - [ -0.0012621000000000, -0.0000037600000000, 0.0008974500000000 ] - [ 0.0014637500000000, 0.0000000000000000, -0.0017989500000000 ] - [ 0.0009702900000000, 0.0000000000000000, -0.0010376500000000 ] - [ -0.0083926900000000, 0.0000000000000000, 0.0025519400000000 ] - [ 0.0004495200000000, 0.0000000000000000, -0.0005793000000000 ] - [ 0.0006209700000000, 0.0000000000000000, 0.0000005600000000 ] - [ 0.0007216900000000, 0.0000000000000000, -0.0006290400000000 ] - [ -0.0009595500000000, 0.0000000000000000, 0.0033268300000000 ] - [ 0.0010090000000000, 0.0000000000000000, 0.0010102300000000 ] - [ -0.0049265200000000, 0.0000000000000000, -0.0068014400000000 ] - [ 0.0009994600000000, 0.0000000000000000, 0.0006498600000000 ] - [ 0.0006380700000000, 0.0000000000000000, 0.0006732800000000 ] - [ 0.0009038500000000, 0.0000000000000000, 0.0007916500000000 ] - [ 0.0002075900000000, -0.0009019700000000, -0.0014086100000000 ] - [ 0.0001346400000000, -0.0009151500000000, -0.0014105300000000 ] - [ 0.0007223700000000, -0.0009017500000000, -0.0013981100000000 ] - [ 0.0005847200000000, -0.0006167900000000, -0.0014520900000000 ] - [ 0.0003601400000000, -0.0007801200000000, -0.0014529300000000 ] - [ 0.0002414200000000, -0.0008354200000000, -0.0015165400000000 ] - [ -0.0019220100000000, -0.0015290200000000, 0.0010604100000000 ] - [ -0.0011492400000000, -0.0016329700000000, 0.0009408600000000 ] - [ -0.0014906200000000, -0.0008356200000000, 0.0018924500000000 ] - [ -0.0007634600000000, -0.0013320600000000, 0.0013826600000000 ] - [ -0.0003175500000000, -0.0010744100000000, 0.0013890800000000 ] - [ -0.0002810300000000, -0.0010731600000000, 0.0013698600000000 ] - [ -0.0009899700000000, 0.0000000000000000, -0.0017944300000000 ] - [ -0.0011972700000000, 0.0000000000000000, -0.0004763400000000 ] - [ -0.0052678300000000, 0.0000000000000000, 0.0025256900000000 ] - [ -0.0011910800000000, 0.0000000000000000, -0.0001935200000000 ] - [ -0.0011684700000000, 0.0000000000000000, 0.0000741500000000 ] - [ -0.0011820500000000, 0.0000000000000000, -0.0002573500000000 ] - [ 0.0001346400000000, 0.0009151500000000, -0.0014105300000000 ] - [ 0.0002075900000000, 0.0009019700000000, -0.0014086100000000 ] - [ 0.0005847200000000, 0.0006167900000000, -0.0014520900000000 ] - [ 0.0007223700000000, 0.0009017500000000, -0.0013981100000000 ] - [ 0.0002414200000000, 0.0008354200000000, -0.0015165400000000 ] - [ 0.0003601400000000, 0.0007801200000000, -0.0014529300000000 ] - [ 0.0000600300000000, 0.0007139600000000, -0.0020810600000000 ] - [ 0.0000600300000000, -0.0007139600000000, -0.0020810600000000 ] - [ 0.0006652900000000, -0.0000792100000000, 0.0000906600000000 ] - [ 0.0006652900000000, 0.0000792100000000, 0.0000906600000000 ] - [ 0.0010056900000000, 0.0000224400000000, 0.0000426300000000 ] - [ 0.0010056900000000, -0.0000224400000000, 0.0000426300000000 ] - [ 0.0010623900000000, -0.0014546600000000, -0.0019688000000000 ] - [ 0.0001517700000000, -0.0008773000000000, -0.0015054300000000 ] - [ 0.0024198400000000, -0.0029343900000000, -0.0001592900000000 ] - [ 0.0001429700000000, -0.0008834200000000, -0.0013303400000000 ] - [ 0.0002601500000000, -0.0010903600000000, -0.0014017300000000 ] - [ 0.0001294300000000, -0.0009540300000000, -0.0014058900000000 ] - [ -0.0009563800000000, 0.0000000000000000, 0.0014757900000000 ] - [ -0.0011374200000000, 0.0000000000000000, 0.0005451900000000 ] - [ 0.0006066100000000, 0.0000000000000000, -0.0033533800000000 ] - [ -0.0009832500000000, 0.0000000000000000, 0.0000496000000000 ] - [ -0.0010273600000000, 0.0000000000000000, -0.0001206000000000 ] - [ -0.0010780700000000, 0.0000000000000000, 0.0001627500000000 ] - [ 0.0000525900000000, -0.0026706400000000, 0.0014909100000000 ] - [ 0.0001640200000000, -0.0012719800000000, 0.0014175500000000 ] - [ 0.0000731500000000, -0.0010254400000000, 0.0010801800000000 ] - [ 0.0000763500000000, -0.0010861400000000, 0.0012968800000000 ] - [ -0.0002334300000000, -0.0007213200000000, 0.0016674700000000 ] - [ -0.0000183300000000, -0.0010126800000000, 0.0015062300000000 ] - [ 0.0016657400000000, -0.0001347200000000, -0.0005895900000000 ] - [ 0.0016657400000000, 0.0001347200000000, -0.0005895900000000 ] - [ 0.0015179100000000, -0.0000773500000000, -0.0009141800000000 ] - [ 0.0015179100000000, 0.0000773500000000, -0.0009141800000000 ] - [ 0.0012965600000000, -0.0000080500000000, -0.0004285200000000 ] - [ 0.0012965600000000, 0.0000080500000000, -0.0004285200000000 ] - [ 0.0010623900000000, 0.0014546600000000, -0.0019688000000000 ] - [ 0.0001517700000000, 0.0008773000000000, -0.0015054300000000 ] - [ 0.0024198400000000, 0.0029343900000000, -0.0001592900000000 ] - [ 0.0001429700000000, 0.0008834200000000, -0.0013303400000000 ] - [ 0.0002601500000000, 0.0010903600000000, -0.0014017300000000 ] - [ 0.0001294300000000, 0.0009540300000000, -0.0014058900000000 ] - [ -0.0011492400000000, 0.0016329700000000, 0.0009408600000000 ] - [ -0.0019220100000000, 0.0015290200000000, 0.0010604100000000 ] - [ -0.0007634600000000, 0.0013320600000000, 0.0013826600000000 ] - [ -0.0014906200000000, 0.0008356200000000, 0.0018924500000000 ] - [ -0.0002810300000000, 0.0010731600000000, 0.0013698600000000 ] - [ -0.0003175500000000, 0.0010744100000000, 0.0013890800000000 ] - [ 0.0000525900000000, 0.0026706400000000, 0.0014909100000000 ] - [ 0.0001640200000000, 0.0012719800000000, 0.0014175500000000 ] - [ 0.0000731500000000, 0.0010254400000000, 0.0010801800000000 ] - [ 0.0000763500000000, 0.0010861400000000, 0.0012968800000000 ] - [ -0.0002334300000000, 0.0007213200000000, 0.0016674700000000 ] - [ -0.0000183300000000, 0.0010126800000000, 0.0015062300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001928000000000, -0.0168234700000000, 0.0007817300000000 ] - [ 0.0001809600000000, 0.0021240600000000, 0.0007654400000000 ] - [ 0.0001803300000000, -0.0009766800000000, 0.0007618100000000 ] - [ 0.0001806900000000, 0.0007870200000000, 0.0007642400000000 ] - [ 0.0001806600000000, -0.0009768400000000, 0.0007652800000000 ] - [ 0.0001803100000000, 0.0007868700000000, 0.0007631300000000 ] - [ 0.0000336400000000, 0.0000022900000000, -0.0008967400000000 ] - [ -0.0003939600000000, 0.0000038500000000, -0.0006319100000000 ] - [ 0.0008153200000000, 0.0001730700000000, -0.0006336300000000 ] - [ -0.0011724200000000, 0.0001761400000000, -0.0008923400000000 ] - [ 0.0001189300000000, -0.0000020800000000, -0.0006426400000000 ] - [ -0.0004794800000000, -0.0000004600000000, -0.0008877000000000 ] - [ -0.0013409400000000, 0.0003779800000000, 0.0002182700000000 ] - [ 0.0009757200000000, 0.0003803000000000, 0.0013083200000000 ] - [ -0.0012175800000000, 0.0003771500000000, 0.0013450000000000 ] - [ 0.0008535800000000, 0.0003807500000000, 0.0001868000000000 ] - [ -0.0002865700000000, 0.0000026100000000, 0.0007645000000000 ] - [ -0.0000730200000000, 0.0000036500000000, 0.0007631900000000 ] - [ 0.0001801200000000, -0.0001182800000000, -0.0007635300000000 ] - [ 0.0001803000000000, 0.0001196300000000, -0.0007636700000000 ] - [ 0.0001797000000000, -0.0001031900000000, -0.0007645600000000 ] - [ 0.0001797900000000, 0.0001096200000000, -0.0007645300000000 ] - [ 0.0001799200000000, -0.0000562600000000, -0.0007647400000000 ] - [ 0.0001800500000000, 0.0000557600000000, -0.0007644400000000 ] - [ -0.0018386700000000, 0.0052401400000000, -0.0067522400000000 ] - [ 0.0000227900000000, 0.0052360700000000, 0.0050525200000000 ] - [ 0.0011429600000000, 0.0050197700000000, 0.0030326000000000 ] - [ -0.0029626200000000, 0.0050332100000000, -0.0046362800000000 ] - [ -0.0012529700000000, 0.0000020200000000, -0.0009056500000000 ] - [ -0.0005582200000000, 0.0000051200000000, -0.0007328700000000 ] - [ -0.0010374600000000, -0.0000118700000000, 0.0009197600000000 ] - [ -0.0007737100000000, -0.0000072900000000, 0.0007193100000000 ] - [ -0.0009823400000000, -0.0000032600000000, 0.0009597000000000 ] - [ -0.0008271800000000, 0.0000005100000000, 0.0006737900000000 ] - [ -0.0009462600000000, -0.0000016600000000, 0.0007788300000000 ] - [ -0.0008654100000000, 0.0000014500000000, 0.0008576800000000 ] - [ 0.0009051900000000, -0.0008112200000000, -0.0008170300000000 ] - [ 0.0009051800000000, 0.0007186200000000, -0.0008187200000000 ] - [ 0.0009237000000000, -0.0069582300000000, -0.0008229100000000 ] - [ 0.0009056800000000, 0.0017603700000000, -0.0008165900000000 ] - [ 0.0009070400000000, -0.0007783600000000, -0.0008210000000000 ] - [ 0.0009077900000000, 0.0006532100000000, -0.0008199500000000 ] - [ 0.0008998400000000, -0.0017552000000000, 0.0008223300000000 ] - [ 0.0009077400000000, 0.0015075400000000, 0.0008185300000000 ] - [ 0.0008931600000000, -0.0013895700000000, 0.0008019200000000 ] - [ 0.0009059700000000, 0.0011281400000000, 0.0008207700000000 ] - [ 0.0009045400000000, -0.0003215400000000, 0.0008175200000000 ] - [ 0.0009051800000000, 0.0003223900000000, 0.0008162900000000 ] - [ -0.0000749000000000, -0.0009550300000000, -0.0014008100000000 ] - [ -0.0000852400000000, -0.0010134100000000, -0.0014245700000000 ] - [ -0.0000886600000000, -0.0008805700000000, -0.0014272900000000 ] - [ -0.0000813500000000, -0.0010788400000000, -0.0013995600000000 ] - [ -0.0000606800000000, -0.0009242700000000, -0.0014373200000000 ] - [ -0.0000993400000000, -0.0010453300000000, -0.0013861700000000 ] - [ -0.0005321300000000, 0.0004976900000000, 0.0002375000000000 ] - [ -0.0020636400000000, -0.0037653700000000, 0.0006258900000000 ] - [ -0.0015995900000000, -0.0007386500000000, 0.0028624100000000 ] - [ -0.0007057700000000, -0.0026469200000000, 0.0018672700000000 ] - [ 0.0000823900000000, -0.0007909800000000, 0.0013945600000000 ] - [ -0.0002491900000000, -0.0011809000000000, 0.0014301400000000 ] - [ -0.0011556300000000, 0.0003408600000000, -0.0003161100000000 ] - [ -0.0011571700000000, -0.0003182500000000, -0.0003154000000000 ] - [ -0.0011605100000000, 0.0009560300000000, -0.0003065500000000 ] - [ -0.0011573800000000, -0.0004814900000000, -0.0003186900000000 ] - [ -0.0011567600000000, 0.0001633200000000, -0.0003141800000000 ] - [ -0.0011554100000000, -0.0001682100000000, -0.0003113300000000 ] - [ -0.0000745900000000, 0.0009558200000000, -0.0014015000000000 ] - [ -0.0000830700000000, 0.0010102500000000, -0.0014251900000000 ] - [ -0.0000797600000000, 0.0008914000000000, -0.0014272200000000 ] - [ -0.0000723200000000, 0.0010877900000000, -0.0013991600000000 ] - [ -0.0000634700000000, 0.0009282900000000, -0.0014378900000000 ] - [ -0.0000989400000000, 0.0010439300000000, -0.0013874900000000 ] - [ 0.0005664700000000, -0.0010201300000000, 0.0033906800000000 ] - [ 0.0017626900000000, -0.0010805800000000, -0.0027570100000000 ] - [ 0.0005036300000000, -0.0006324200000000, -0.0019185600000000 ] - [ 0.0018178800000000, -0.0006374000000000, 0.0025477000000000 ] - [ 0.0011691900000000, -0.0000123900000000, 0.0007041500000000 ] - [ 0.0011447400000000, -0.0000135000000000, -0.0000725200000000 ] - [ -0.0001808800000000, -0.0001630600000000, -0.0015647400000000 ] - [ 0.0002433500000000, -0.0016980400000000, -0.0012871000000000 ] - [ -0.0002357100000000, -0.0002654500000000, -0.0016023300000000 ] - [ 0.0002486100000000, -0.0015576100000000, -0.0013856100000000 ] - [ 0.0000119500000000, -0.0008061300000000, -0.0014304900000000 ] - [ 0.0001486800000000, -0.0011602500000000, -0.0013940700000000 ] - [ -0.0011571500000000, 0.0002546000000000, 0.0003128300000000 ] - [ -0.0011568200000000, -0.0002098600000000, 0.0003144500000000 ] - [ -0.0011591900000000, 0.0010678400000000, 0.0003188100000000 ] - [ -0.0011563400000000, -0.0003480900000000, 0.0003114000000000 ] - [ -0.0011574600000000, 0.0001496700000000, 0.0003173200000000 ] - [ -0.0011575300000000, -0.0001241400000000, 0.0003159200000000 ] - [ -0.0015262200000000, 0.0028874800000000, 0.0013872900000000 ] - [ 0.0008097300000000, -0.0020713900000000, 0.0013679200000000 ] - [ -0.0002108300000000, -0.0005653500000000, 0.0015214600000000 ] - [ 0.0003157900000000, -0.0013534200000000, 0.0013286500000000 ] - [ -0.0002544200000000, -0.0005301300000000, 0.0012925900000000 ] - [ 0.0003667400000000, -0.0013990400000000, 0.0015127600000000 ] - [ 0.0012847200000000, -0.0000048700000000, -0.0003882500000000 ] - [ 0.0010288100000000, -0.0000065200000000, -0.0002460800000000 ] - [ 0.0012486100000000, 0.0000028500000000, -0.0004339700000000 ] - [ 0.0010624000000000, 0.0000019500000000, -0.0001904500000000 ] - [ 0.0011721800000000, 0.0000010900000000, -0.0002966500000000 ] - [ 0.0011412000000000, -0.0000001700000000, -0.0003321700000000 ] - [ 0.0003476100000000, 0.0018111900000000, -0.0012629100000000 ] - [ -0.0000851100000000, 0.0002664500000000, -0.0015392000000000 ] - [ 0.0004058800000000, 0.0017120900000000, -0.0012181700000000 ] - [ -0.0000845900000000, 0.0004142400000000, -0.0014397800000000 ] - [ 0.0001490900000000, 0.0011611800000000, -0.0013944000000000 ] - [ 0.0000121500000000, 0.0008062900000000, -0.0014307200000000 ] - [ 0.0019097000000000, -0.0017970900000000, 0.0022046100000000 ] - [ 0.0003794100000000, 0.0023973900000000, 0.0025003800000000 ] - [ 0.0005412700000000, -0.0006661700000000, 0.0009514800000000 ] - [ 0.0014459100000000, 0.0011581900000000, 0.0000610700000000 ] - [ 0.0000865000000000, 0.0007911600000000, 0.0013966000000000 ] - [ -0.0002422700000000, 0.0011753600000000, 0.0014330900000000 ] - [ 0.0016442200000000, 0.0048671700000000, 0.0014381400000000 ] - [ -0.0006508900000000, -0.0001057400000000, 0.0014566800000000 ] - [ 0.0003699000000000, 0.0014030500000000, 0.0013067800000000 ] - [ -0.0001590100000000, 0.0006111000000000, 0.0014994600000000 ] - [ 0.0004134800000000, 0.0014373400000000, 0.0015328300000000 ] - [ -0.0002056900000000, 0.0005702600000000, 0.0013131800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0013948400000000, 0.0000000000000000, -0.0231205500000000 ] - [ 0.0003012900000000, 0.0000000000000000, -0.0008127000000000 ] - [ 0.0001149800000000, 0.0000000000000000, 0.0027296200000000 ] - [ 0.0000641400000000, 0.0000000000000000, 0.0015337700000000 ] - [ 0.0001928300000000, 0.0000000000000000, 0.0027163000000000 ] - [ 0.0001863200000000, 0.0000000000000000, 0.0015341000000000 ] - [ -0.0003868500000000, -0.0001321000000000, -0.0002728200000000 ] - [ -0.0003868500000000, 0.0001321000000000, -0.0002728200000000 ] - [ -0.0003489800000000, 0.0001282700000000, -0.0017287200000000 ] - [ -0.0003489800000000, -0.0001282700000000, -0.0017287200000000 ] - [ 0.0001880800000000, 0.0001223400000000, -0.0003739700000000 ] - [ 0.0001880800000000, -0.0001223400000000, -0.0003739700000000 ] - [ 0.0008525900000000, -0.0005786500000000, 0.0006901900000000 ] - [ 0.0008525900000000, 0.0005786500000000, 0.0006901900000000 ] - [ -0.0012099300000000, 0.0005443200000000, 0.0006848800000000 ] - [ -0.0012099300000000, -0.0005443200000000, 0.0006848800000000 ] - [ -0.0001759400000000, -0.0000002800000000, 0.0012767700000000 ] - [ -0.0001759400000000, 0.0000002800000000, 0.0012767700000000 ] - [ 0.0000100500000000, 0.0000000000000000, -0.0009127400000000 ] - [ 0.0000929200000000, 0.0000000000000000, -0.0008610200000000 ] - [ 0.0004395500000000, 0.0000000000000000, -0.0009294100000000 ] - [ 0.0002615100000000, 0.0000000000000000, -0.0009301200000000 ] - [ 0.0001954300000000, 0.0000000000000000, -0.0004492000000000 ] - [ 0.0002003800000000, 0.0000000000000000, -0.0005022200000000 ] - [ -0.0039201500000000, -0.0073995000000000, -0.0016759000000000 ] - [ -0.0039201500000000, 0.0073995000000000, -0.0016759000000000 ] - [ 0.0018913800000000, 0.0068395600000000, 0.0016260000000000 ] - [ 0.0018913800000000, -0.0068395600000000, 0.0016260000000000 ] - [ -0.0003131000000000, 0.0000039700000000, 0.0005484000000000 ] - [ -0.0003131000000000, -0.0000039700000000, 0.0005484000000000 ] - [ -0.0006975700000000, 0.0000579500000000, 0.0002483300000000 ] - [ -0.0006975700000000, -0.0000579500000000, 0.0002483300000000 ] - [ -0.0009434500000000, 0.0001115200000000, 0.0009750400000000 ] - [ -0.0009434500000000, -0.0001115200000000, 0.0009750400000000 ] - [ -0.0010088100000000, -0.0001237700000000, 0.0011891500000000 ] - [ -0.0010088100000000, 0.0001237700000000, 0.0011891500000000 ] - [ 0.0012215500000000, 0.0000000000000000, -0.0003762800000000 ] - [ 0.0011149200000000, 0.0000000000000000, -0.0007082500000000 ] - [ 0.0014772800000000, 0.0000000000000000, -0.0031251300000000 ] - [ 0.0012672300000000, 0.0000000000000000, -0.0014589900000000 ] - [ 0.0000018600000000, 0.0000000000000000, 0.0000533100000000 ] - [ 0.0003920900000000, 0.0000000000000000, -0.0002978800000000 ] - [ -0.0016780900000000, 0.0000000000000000, 0.0014270900000000 ] - [ 0.0004338800000000, 0.0000000000000000, 0.0007269500000000 ] - [ 0.0044333400000000, 0.0000000000000000, 0.0023851000000000 ] - [ 0.0009430900000000, 0.0000000000000000, -0.0000049400000000 ] - [ 0.0014053000000000, 0.0000000000000000, 0.0021197600000000 ] - [ 0.0012496800000000, 0.0000000000000000, 0.0017148500000000 ] - [ 0.0000188500000000, -0.0008677400000000, -0.0015588700000000 ] - [ -0.0000442300000000, -0.0009904300000000, -0.0015295600000000 ] - [ -0.0001751900000000, -0.0011145900000000, -0.0011772000000000 ] - [ -0.0001437400000000, -0.0010566900000000, -0.0012280800000000 ] - [ -0.0001499000000000, -0.0010154300000000, -0.0015005200000000 ] - [ -0.0000730700000000, -0.0008963200000000, -0.0014778400000000 ] - [ 0.0026301800000000, 0.0000452300000000, 0.0048180300000000 ] - [ -0.0009540100000000, -0.0035043000000000, 0.0016246100000000 ] - [ -0.0025081000000000, -0.0015201400000000, 0.0050590900000000 ] - [ 0.0008005300000000, 0.0016788800000000, 0.0015479500000000 ] - [ -0.0002738600000000, -0.0011975200000000, 0.0008410200000000 ] - [ -0.0002839600000000, -0.0012058000000000, 0.0009638300000000 ] - [ -0.0004827200000000, 0.0000000000000000, -0.0008493700000000 ] - [ -0.0009253000000000, 0.0000000000000000, -0.0003911900000000 ] - [ -0.0008917300000000, 0.0000000000000000, 0.0003386300000000 ] - [ -0.0011522700000000, 0.0000000000000000, 0.0005345200000000 ] - [ -0.0014399100000000, 0.0000000000000000, -0.0014222600000000 ] - [ -0.0013516200000000, 0.0000000000000000, -0.0010509900000000 ] - [ -0.0000442300000000, 0.0009904300000000, -0.0015295600000000 ] - [ 0.0000188500000000, 0.0008677400000000, -0.0015588700000000 ] - [ -0.0001437400000000, 0.0010566900000000, -0.0012280800000000 ] - [ -0.0001751900000000, 0.0011145900000000, -0.0011772000000000 ] - [ -0.0000730700000000, 0.0008963200000000, -0.0014778400000000 ] - [ -0.0001499000000000, 0.0010154300000000, -0.0015005200000000 ] - [ 0.0019666600000000, 0.0010069300000000, 0.0029289700000000 ] - [ 0.0019666600000000, -0.0010069300000000, 0.0029289700000000 ] - [ 0.0002863800000000, -0.0009030700000000, -0.0018650300000000 ] - [ 0.0002863800000000, 0.0009030700000000, -0.0018650300000000 ] - [ 0.0010468800000000, 0.0000666300000000, -0.0009201200000000 ] - [ 0.0010468800000000, -0.0000666300000000, -0.0009201200000000 ] - [ 0.0011758200000000, -0.0016235100000000, -0.0015181200000000 ] - [ 0.0003649900000000, -0.0010187400000000, -0.0013801400000000 ] - [ -0.0009021200000000, -0.0003625300000000, -0.0013264800000000 ] - [ -0.0000154500000000, -0.0011219500000000, -0.0011680500000000 ] - [ -0.0001215700000000, -0.0007727000000000, -0.0017813100000000 ] - [ -0.0000606600000000, -0.0008438500000000, -0.0016950900000000 ] - [ -0.0015031000000000, 0.0000000000000000, 0.0001001500000000 ] - [ -0.0012736400000000, 0.0000000000000000, 0.0003165700000000 ] - [ -0.0011306000000000, 0.0000000000000000, 0.0017125200000000 ] - [ -0.0012189200000000, 0.0000000000000000, 0.0008882400000000 ] - [ -0.0009113500000000, 0.0000000000000000, -0.0005365400000000 ] - [ -0.0010029100000000, 0.0000000000000000, -0.0002455100000000 ] - [ -0.0003897700000000, -0.0006928000000000, 0.0027550700000000 ] - [ -0.0000726600000000, -0.0008659200000000, 0.0017976900000000 ] - [ 0.0006130200000000, -0.0011817400000000, 0.0010678300000000 ] - [ 0.0003790200000000, -0.0011555300000000, 0.0012157800000000 ] - [ -0.0002015500000000, -0.0010286500000000, 0.0010743100000000 ] - [ -0.0000951300000000, -0.0009153200000000, 0.0012266900000000 ] - [ 0.0010106400000000, 0.0000053800000000, 0.0001490700000000 ] - [ 0.0010106400000000, -0.0000053800000000, 0.0001490700000000 ] - [ 0.0012399900000000, -0.0000317300000000, -0.0003659100000000 ] - [ 0.0012399900000000, 0.0000317300000000, -0.0003659100000000 ] - [ 0.0011834300000000, 0.0000200100000000, -0.0006880500000000 ] - [ 0.0011834300000000, -0.0000200100000000, -0.0006880500000000 ] - [ 0.0011758200000000, 0.0016235100000000, -0.0015181200000000 ] - [ 0.0003649900000000, 0.0010187400000000, -0.0013801400000000 ] - [ -0.0009021200000000, 0.0003625300000000, -0.0013264800000000 ] - [ -0.0000154500000000, 0.0011219500000000, -0.0011680500000000 ] - [ -0.0001215700000000, 0.0007727000000000, -0.0017813100000000 ] - [ -0.0000606600000000, 0.0008438500000000, -0.0016950900000000 ] - [ -0.0009540100000000, 0.0035043000000000, 0.0016246100000000 ] - [ 0.0026301800000000, -0.0000452300000000, 0.0048180300000000 ] - [ 0.0008005300000000, -0.0016788800000000, 0.0015479500000000 ] - [ -0.0025081000000000, 0.0015201400000000, 0.0050590900000000 ] - [ -0.0002839600000000, 0.0012058000000000, 0.0009638300000000 ] - [ -0.0002738600000000, 0.0011975200000000, 0.0008410200000000 ] - [ -0.0003897700000000, 0.0006928000000000, 0.0027550700000000 ] - [ -0.0000726600000000, 0.0008659200000000, 0.0017976900000000 ] - [ 0.0006130200000000, 0.0011817400000000, 0.0010678300000000 ] - [ 0.0003790200000000, 0.0011555300000000, 0.0012157800000000 ] - [ -0.0002015500000000, 0.0010286500000000, 0.0010743100000000 ] - [ -0.0000951300000000, 0.0009153200000000, 0.0012266900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0017050500000000, 0.0000000000000000, 0.0246321400000000 ] - [ 0.0000593700000000, 0.0000000000000000, 0.0023396300000000 ] - [ 0.0002463600000000, 0.0000000000000000, -0.0011881400000000 ] - [ 0.0002968300000000, 0.0000000000000000, -0.0000051800000000 ] - [ 0.0001685800000000, 0.0000000000000000, -0.0011999000000000 ] - [ 0.0001746700000000, 0.0000000000000000, -0.0000038500000000 ] - [ 0.0000255300000000, 0.0001325700000000, -0.0012543200000000 ] - [ 0.0000255300000000, -0.0001325700000000, -0.0012543200000000 ] - [ -0.0000146500000000, -0.0001306000000000, 0.0002006600000000 ] - [ -0.0000146500000000, 0.0001306000000000, 0.0002006600000000 ] - [ -0.0005482900000000, -0.0001225800000000, -0.0011562300000000 ] - [ -0.0005482900000000, 0.0001225800000000, -0.0011562300000000 ] - [ -0.0012144400000000, 0.0005795400000000, 0.0008439900000000 ] - [ -0.0012144400000000, -0.0005795400000000, 0.0008439900000000 ] - [ 0.0008466600000000, -0.0005451900000000, 0.0008375500000000 ] - [ 0.0008466600000000, 0.0005451900000000, 0.0008375500000000 ] - [ -0.0001847600000000, 0.0000007500000000, 0.0002520600000000 ] - [ -0.0001847600000000, -0.0000007500000000, 0.0002520600000000 ] - [ 0.0003518000000000, 0.0000000000000000, -0.0006124900000000 ] - [ 0.0002680700000000, 0.0000000000000000, -0.0006654500000000 ] - [ -0.0000773100000000, 0.0000000000000000, -0.0006018200000000 ] - [ 0.0000993900000000, 0.0000000000000000, -0.0005999800000000 ] - [ 0.0001652700000000, 0.0000000000000000, -0.0010798000000000 ] - [ 0.0001605700000000, 0.0000000000000000, -0.0010265600000000 ] - [ 0.0021280700000000, 0.0074302900000000, 0.0000572200000000 ] - [ 0.0021280700000000, -0.0074302900000000, 0.0000572200000000 ] - [ -0.0037169900000000, -0.0068218500000000, -0.0032380600000000 ] - [ -0.0037169900000000, 0.0068218500000000, -0.0032380600000000 ] - [ -0.0014987200000000, -0.0000042800000000, -0.0021821100000000 ] - [ -0.0014987200000000, 0.0000042800000000, -0.0021821100000000 ] - [ -0.0011147800000000, -0.0000589800000000, 0.0013873000000000 ] - [ -0.0011147800000000, 0.0000589800000000, 0.0013873000000000 ] - [ -0.0008680100000000, -0.0001144200000000, 0.0006518100000000 ] - [ -0.0008680100000000, 0.0001144200000000, 0.0006518100000000 ] - [ -0.0008061400000000, 0.0001236900000000, 0.0004457700000000 ] - [ -0.0008061400000000, -0.0001236900000000, 0.0004457700000000 ] - [ 0.0005869400000000, 0.0000000000000000, -0.0012577000000000 ] - [ 0.0006961400000000, 0.0000000000000000, -0.0009230700000000 ] - [ 0.0003742000000000, 0.0000000000000000, 0.0014660500000000 ] - [ 0.0005486800000000, 0.0000000000000000, -0.0001808600000000 ] - [ 0.0018107000000000, 0.0000000000000000, -0.0016904400000000 ] - [ 0.0014238000000000, 0.0000000000000000, -0.0013412200000000 ] - [ 0.0035010000000000, 0.0000000000000000, 0.0002094800000000 ] - [ 0.0013809400000000, 0.0000000000000000, 0.0009132600000000 ] - [ -0.0026158200000000, 0.0000000000000000, -0.0007936500000000 ] - [ 0.0008700100000000, 0.0000000000000000, 0.0016341000000000 ] - [ 0.0004094400000000, 0.0000000000000000, -0.0004833500000000 ] - [ 0.0005621800000000, 0.0000000000000000, -0.0000842900000000 ] - [ -0.0001835600000000, -0.0011071600000000, -0.0012660500000000 ] - [ -0.0001196500000000, -0.0009844200000000, -0.0012955300000000 ] - [ 0.0000093800000000, -0.0008597200000000, -0.0016494900000000 ] - [ -0.0000236900000000, -0.0009219800000000, -0.0015967700000000 ] - [ -0.0000146500000000, -0.0009582500000000, -0.0013222800000000 ] - [ -0.0000920700000000, -0.0010786500000000, -0.0013455100000000 ] - [ -0.0028070100000000, -0.0018809000000000, -0.0021801400000000 ] - [ 0.0007863200000000, 0.0015317400000000, 0.0011950500000000 ] - [ 0.0023430600000000, -0.0002973200000000, -0.0020469400000000 ] - [ -0.0009583000000000, -0.0036444400000000, 0.0012749400000000 ] - [ 0.0001069100000000, -0.0007799600000000, 0.0019845300000000 ] - [ 0.0001190400000000, -0.0007682500000000, 0.0018626000000000 ] - [ -0.0018345200000000, 0.0000000000000000, 0.0002083100000000 ] - [ -0.0013877900000000, 0.0000000000000000, -0.0002456000000000 ] - [ -0.0013989800000000, 0.0000000000000000, -0.0009493700000000 ] - [ -0.0011597500000000, 0.0000000000000000, -0.0011710900000000 ] - [ -0.0008719300000000, 0.0000000000000000, 0.0007936200000000 ] - [ -0.0009591000000000, 0.0000000000000000, 0.0004219400000000 ] - [ -0.0001196500000000, 0.0009844200000000, -0.0012955300000000 ] - [ -0.0001835600000000, 0.0011071600000000, -0.0012660500000000 ] - [ -0.0000236900000000, 0.0009219800000000, -0.0015967700000000 ] - [ 0.0000093800000000, 0.0008597200000000, -0.0016494900000000 ] - [ -0.0000920700000000, 0.0010786500000000, -0.0013455100000000 ] - [ -0.0000146500000000, 0.0009582500000000, -0.0013222800000000 ] - [ 0.0003438700000000, -0.0010025300000000, -0.0023186800000000 ] - [ 0.0003438700000000, 0.0010025300000000, -0.0023186800000000 ] - [ 0.0020347700000000, 0.0009049400000000, 0.0025015600000000 ] - [ 0.0020347700000000, -0.0009049400000000, 0.0025015600000000 ] - [ 0.0012654100000000, -0.0000665700000000, 0.0015554200000000 ] - [ 0.0012654100000000, 0.0000665700000000, 0.0015554200000000 ] - [ -0.0010112500000000, -0.0003504800000000, -0.0013074300000000 ] - [ -0.0001985500000000, -0.0009574700000000, -0.0014456600000000 ] - [ 0.0010699500000000, -0.0016170500000000, -0.0014885700000000 ] - [ 0.0001836000000000, -0.0008553800000000, -0.0016554400000000 ] - [ 0.0002856800000000, -0.0012010800000000, -0.0010433900000000 ] - [ 0.0002248500000000, -0.0011280600000000, -0.0011291400000000 ] - [ -0.0008076000000000, 0.0000000000000000, 0.0005296200000000 ] - [ -0.0010398800000000, 0.0000000000000000, 0.0003166900000000 ] - [ -0.0011879500000000, 0.0000000000000000, -0.0010520800000000 ] - [ -0.0010957100000000, 0.0000000000000000, -0.0002529300000000 ] - [ -0.0014014900000000, 0.0000000000000000, 0.0011732200000000 ] - [ -0.0013111800000000, 0.0000000000000000, 0.0008807700000000 ] - [ 0.0005478600000000, -0.0012781100000000, 0.0000672200000000 ] - [ 0.0002335000000000, -0.0011064100000000, 0.0010261800000000 ] - [ -0.0004475900000000, -0.0007920100000000, 0.0017586300000000 ] - [ -0.0002164900000000, -0.0008178100000000, 0.0016112900000000 ] - [ 0.0003687200000000, -0.0009475000000000, 0.0017506900000000 ] - [ 0.0002610700000000, -0.0010602300000000, 0.0015976800000000 ] - [ 0.0013008300000000, -0.0000050500000000, -0.0007867500000000 ] - [ 0.0013008300000000, 0.0000050500000000, -0.0007867500000000 ] - [ 0.0010703800000000, 0.0000325700000000, -0.0002641300000000 ] - [ 0.0010703800000000, -0.0000325700000000, -0.0002641300000000 ] - [ 0.0011286100000000, -0.0000195100000000, 0.0000554400000000 ] - [ 0.0011286100000000, 0.0000195100000000, 0.0000554400000000 ] - [ -0.0010112500000000, 0.0003504800000000, -0.0013074300000000 ] - [ -0.0001985500000000, 0.0009574700000000, -0.0014456600000000 ] - [ 0.0010699500000000, 0.0016170500000000, -0.0014885700000000 ] - [ 0.0001836000000000, 0.0008553800000000, -0.0016554400000000 ] - [ 0.0002856800000000, 0.0012010800000000, -0.0010433900000000 ] - [ 0.0002248500000000, 0.0011280600000000, -0.0011291400000000 ] - [ 0.0007863200000000, -0.0015317400000000, 0.0011950500000000 ] - [ -0.0028070100000000, 0.0018809000000000, -0.0021801400000000 ] - [ -0.0009583000000000, 0.0036444400000000, 0.0012749400000000 ] - [ 0.0023430600000000, 0.0002973200000000, -0.0020469400000000 ] - [ 0.0001190400000000, 0.0007682500000000, 0.0018626000000000 ] - [ 0.0001069100000000, 0.0007799600000000, 0.0019845300000000 ] - [ 0.0005478600000000, 0.0012781100000000, 0.0000672200000000 ] - [ 0.0002335000000000, 0.0011064100000000, 0.0010261800000000 ] - [ -0.0004475900000000, 0.0007920100000000, 0.0017586300000000 ] - [ -0.0002164900000000, 0.0008178100000000, 0.0016112900000000 ] - [ 0.0003687200000000, 0.0009475000000000, 0.0017506900000000 ] - [ 0.0002610700000000, 0.0010602300000000, 0.0015976800000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0021373300000000, -0.0009234700000000, -0.0022460900000000 ] - [ -0.0021373300000000, 0.0009234700000000, -0.0022460900000000 ] - [ -0.0001569100000000, -0.0003444400000000, 0.0013535800000000 ] - [ -0.0001569100000000, 0.0003444400000000, 0.0013535800000000 ] - [ -0.0009710700000000, 0.0020484000000000, 0.0035602800000000 ] - [ -0.0009710700000000, -0.0020484000000000, 0.0035602800000000 ] - [ 0.0016875300000000, 0.0000000000000000, -0.0033628600000000 ] - [ -0.0002870000000000, 0.0000000000000000, -0.0012398300000000 ] - [ 0.0056731900000000, 0.0000000000000000, 0.0027756500000000 ] - [ -0.0002816000000000, 0.0000000000000000, -0.0007227000000000 ] - [ 0.0000829400000000, 0.0000000000000000, -0.0002677200000000 ] - [ -0.0001819400000000, 0.0000000000000000, -0.0004218200000000 ] - [ 0.0089651700000000, 0.0000000000000000, 0.0002085600000000 ] - [ 0.0002822700000000, 0.0000000000000000, 0.0004072100000000 ] - [ -0.0007269200000000, 0.0000000000000000, 0.0004495300000000 ] - [ -0.0002413300000000, 0.0000000000000000, 0.0005558900000000 ] - [ 0.0001093700000000, 0.0000000000000000, 0.0016628000000000 ] - [ 0.0000091200000000, 0.0000000000000000, 0.0012772700000000 ] - [ 0.0013565900000000, -0.0001338700000000, -0.0009712900000000 ] - [ 0.0013565900000000, 0.0001338700000000, -0.0009712900000000 ] - [ 0.0007864000000000, -0.0000779500000000, -0.0007240800000000 ] - [ 0.0007864000000000, 0.0000779500000000, -0.0007240800000000 ] - [ 0.0005347800000000, -0.0000413000000000, -0.0006640400000000 ] - [ 0.0005347800000000, 0.0000413000000000, -0.0006640400000000 ] - [ -0.4519007900000000, 0.0000000000000000, -0.0287765000000000 ] - [ -0.0046204600000000, 0.0000000000000000, -0.0030182300000000 ] - [ -0.0019400600000000, 0.0000000000000000, 0.0036734700000000 ] - [ -0.0013923100000000, 0.0000000000000000, -0.0010237400000000 ] - [ -0.0019331000000000, 0.0000000000000000, -0.0000393500000000 ] - [ -0.0013873800000000, 0.0000000000000000, -0.0006342200000000 ] - [ 0.0009379900000000, 0.0000000000000000, -0.0010285300000000 ] - [ -0.0000034400000000, 0.0000000000000000, 0.0001007500000000 ] - [ -0.0005522100000000, 0.0000000000000000, 0.0007549300000000 ] - [ -0.0005504400000000, 0.0000000000000000, 0.0006892300000000 ] - [ 0.0004911900000000, 0.0000000000000000, 0.0004188200000000 ] - [ -0.0000410800000000, 0.0000000000000000, 0.0005112500000000 ] - [ 0.0022166700000000, 0.0017793100000000, -0.0014713300000000 ] - [ 0.0022166700000000, -0.0017793100000000, -0.0014713300000000 ] - [ 0.0022107600000000, 0.0011991100000000, -0.0019429300000000 ] - [ 0.0022107600000000, -0.0011991100000000, -0.0019429300000000 ] - [ 0.0007502000000000, -0.0001663400000000, -0.0005161900000000 ] - [ 0.0007502000000000, 0.0001663400000000, -0.0005161900000000 ] - [ -0.0021729600000000, -0.0081676400000000, -0.0024590300000000 ] - [ -0.0021729600000000, 0.0081676400000000, -0.0024590300000000 ] - [ 0.0018451800000000, -0.0010731800000000, 0.0026204700000000 ] - [ 0.0018451800000000, 0.0010731800000000, 0.0026204700000000 ] - [ 0.0005631000000000, -0.0003696800000000, 0.0008916400000000 ] - [ 0.0005631000000000, 0.0003696800000000, 0.0008916400000000 ] - [ -0.0009369700000000, -0.0012462600000000, -0.0013235200000000 ] - [ -0.0006033300000000, -0.0011772500000000, -0.0013463200000000 ] - [ -0.0012990200000000, -0.0014163700000000, -0.0011929500000000 ] - [ -0.0006372100000000, -0.0012481500000000, -0.0013428700000000 ] - [ -0.0003390800000000, -0.0010447600000000, -0.0014788700000000 ] - [ -0.0003216800000000, -0.0010772800000000, -0.0014644400000000 ] - [ 0.1803466500000000, 0.1126310700000000, -0.0098299900000000 ] - [ 0.0013296400000000, 0.0002734800000000, 0.0018885700000000 ] - [ 0.0009127300000000, -0.0004982900000000, 0.0002624900000000 ] - [ 0.0002224100000000, -0.0009159600000000, 0.0015381500000000 ] - [ 0.0006055200000000, -0.0005047100000000, 0.0009476700000000 ] - [ 0.0001956000000000, -0.0007433100000000, 0.0009539100000000 ] - [ 0.0005220400000000, 0.0010193700000000, 0.0020025800000000 ] - [ 0.0005220400000000, -0.0010193700000000, 0.0020025800000000 ] - [ -0.0014334200000000, 0.0009617500000000, -0.0019134500000000 ] - [ -0.0014334200000000, -0.0009617500000000, -0.0019134500000000 ] - [ -0.0010090300000000, 0.0001061300000000, -0.0005269300000000 ] - [ -0.0010090300000000, -0.0001061300000000, -0.0005269300000000 ] - [ -0.0009369700000000, 0.0012462600000000, -0.0013235200000000 ] - [ -0.0006033300000000, 0.0011772500000000, -0.0013463200000000 ] - [ -0.0012990200000000, 0.0014163700000000, -0.0011929500000000 ] - [ -0.0006372100000000, 0.0012481500000000, -0.0013428700000000 ] - [ -0.0003390800000000, 0.0010447600000000, -0.0014788700000000 ] - [ -0.0003216800000000, 0.0010772800000000, -0.0014644400000000 ] - [ 0.0841688200000000, 0.0000000000000000, 0.0497932200000000 ] - [ 0.0023553200000000, 0.0000000000000000, 0.0024083800000000 ] - [ 0.0013971000000000, 0.0000000000000000, -0.0018275200000000 ] - [ 0.0014155800000000, 0.0000000000000000, 0.0003919500000000 ] - [ 0.0030658000000000, 0.0000000000000000, 0.0000281700000000 ] - [ 0.0016183400000000, 0.0000000000000000, 0.0001380500000000 ] - [ -0.0004196300000000, 0.0011515400000000, -0.0011748400000000 ] - [ 0.0006773000000000, -0.0062038800000000, -0.0002520900000000 ] - [ -0.0007341800000000, -0.0000706300000000, -0.0018841200000000 ] - [ -0.0001865900000000, -0.0013911000000000, -0.0018938500000000 ] - [ 0.0000694900000000, -0.0008511700000000, -0.0014384100000000 ] - [ 0.0002528500000000, -0.0012778100000000, -0.0013073100000000 ] - [ -0.0018457500000000, -0.0004114400000000, 0.0009666600000000 ] - [ -0.0018457500000000, 0.0004114400000000, 0.0009666600000000 ] - [ -0.0016662900000000, -0.0001791100000000, 0.0013852100000000 ] - [ -0.0016662900000000, 0.0001791100000000, 0.0013852100000000 ] - [ -0.0012282600000000, 0.0000183200000000, -0.0000983500000000 ] - [ -0.0012282600000000, -0.0000183200000000, -0.0000983500000000 ] - [ -0.0000589700000000, -0.0012130800000000, 0.0017092400000000 ] - [ -0.0008996300000000, 0.0002302200000000, 0.0021948100000000 ] - [ 0.0001310500000000, -0.0009533700000000, 0.0013080400000000 ] - [ 0.0002753900000000, -0.0011315600000000, 0.0012475500000000 ] - [ -0.0001021300000000, -0.0016386400000000, 0.0012993100000000 ] - [ -0.0017405800000000, 0.0005915800000000, 0.0008226900000000 ] - [ -0.0000576200000000, 0.0000000000000000, 0.0012564700000000 ] - [ 0.0006706600000000, 0.0000000000000000, 0.0003274800000000 ] - [ 0.0009725900000000, 0.0000000000000000, -0.0002282700000000 ] - [ 0.0009609700000000, 0.0000000000000000, -0.0001724400000000 ] - [ 0.0006392000000000, 0.0000000000000000, 0.0000265800000000 ] - [ 0.0007858700000000, 0.0000000000000000, -0.0000711000000000 ] - [ 0.0006773000000000, 0.0062038800000000, -0.0002520900000000 ] - [ -0.0004196300000000, -0.0011515400000000, -0.0011748400000000 ] - [ -0.0001865900000000, 0.0013911000000000, -0.0018938500000000 ] - [ -0.0007341800000000, 0.0000706300000000, -0.0018841200000000 ] - [ 0.0002528500000000, 0.0012778100000000, -0.0013073100000000 ] - [ 0.0000694900000000, 0.0008511700000000, -0.0014384100000000 ] - [ 0.1803466500000000, -0.1126310700000000, -0.0098299900000000 ] - [ 0.0013296400000000, -0.0002734800000000, 0.0018885700000000 ] - [ 0.0009127300000000, 0.0004982900000000, 0.0002624900000000 ] - [ 0.0002224100000000, 0.0009159600000000, 0.0015381500000000 ] - [ 0.0006055200000000, 0.0005047100000000, 0.0009476700000000 ] - [ 0.0001956000000000, 0.0007433100000000, 0.0009539100000000 ] - [ -0.0008996300000000, -0.0002302200000000, 0.0021948100000000 ] - [ -0.0000589700000000, 0.0012130800000000, 0.0017092400000000 ] - [ 0.0002753900000000, 0.0011315600000000, 0.0012475500000000 ] - [ 0.0001310500000000, 0.0009533700000000, 0.0013080400000000 ] - [ -0.0017405800000000, -0.0005915800000000, 0.0008226900000000 ] - [ -0.0001021300000000, 0.0016386400000000, 0.0012993100000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0025368000000000, 0.0009392700000000, 0.0038009700000000 ] - [ 0.0025368000000000, -0.0009392700000000, 0.0038009700000000 ] - [ 0.0005228700000000, 0.0003510100000000, 0.0001668200000000 ] - [ 0.0005228700000000, -0.0003510100000000, 0.0001668200000000 ] - [ 0.0013480400000000, -0.0020555100000000, -0.0020464300000000 ] - [ 0.0013480400000000, 0.0020555100000000, -0.0020464300000000 ] - [ -0.0020488700000000, 0.0000000000000000, 0.0018187100000000 ] - [ -0.0000786100000000, 0.0000000000000000, -0.0002905900000000 ] - [ -0.0060535600000000, 0.0000000000000000, -0.0042705600000000 ] - [ -0.0000866400000000, 0.0000000000000000, -0.0007973600000000 ] - [ -0.0004537600000000, 0.0000000000000000, -0.0012658900000000 ] - [ -0.0001838000000000, 0.0000000000000000, -0.0011110100000000 ] - [ -0.0095227300000000, 0.0000000000000000, 0.0013142800000000 ] - [ -0.0006368100000000, 0.0000000000000000, 0.0011249700000000 ] - [ 0.0003816200000000, 0.0000000000000000, 0.0010830600000000 ] - [ -0.0001134000000000, 0.0000000000000000, 0.0009744800000000 ] - [ -0.0004644500000000, 0.0000000000000000, -0.0001461400000000 ] - [ -0.0003664000000000, 0.0000000000000000, 0.0002435600000000 ] - [ -0.0009986800000000, 0.0001311800000000, -0.0005540600000000 ] - [ -0.0009986800000000, -0.0001311800000000, -0.0005540600000000 ] - [ -0.0004313800000000, 0.0000774000000000, -0.0008003900000000 ] - [ -0.0004313800000000, -0.0000774000000000, -0.0008003900000000 ] - [ -0.0001767900000000, 0.0000411100000000, -0.0008682900000000 ] - [ -0.0001767900000000, -0.0000411100000000, -0.0008682900000000 ] - [ 0.4595582900000000, 0.0000000000000000, 0.0263117500000000 ] - [ 0.0028131400000000, 0.0000000000000000, 0.0013948200000000 ] - [ 0.0001414300000000, 0.0000000000000000, -0.0054004500000000 ] - [ -0.0004245200000000, 0.0000000000000000, -0.0006186300000000 ] - [ 0.0001465000000000, 0.0000000000000000, -0.0016180800000000 ] - [ -0.0004209700000000, 0.0000000000000000, -0.0010088400000000 ] - [ -0.0027640100000000, 0.0000000000000000, 0.0026936600000000 ] - [ -0.0018122300000000, 0.0000000000000000, 0.0015464300000000 ] - [ -0.0012600400000000, 0.0000000000000000, 0.0008812300000000 ] - [ -0.0012590700000000, 0.0000000000000000, 0.0009480900000000 ] - [ -0.0023058300000000, 0.0000000000000000, 0.0012096400000000 ] - [ -0.0017708600000000, 0.0000000000000000, 0.0011234700000000 ] - [ -0.0004080200000000, -0.0018094400000000, -0.0001742000000000 ] - [ -0.0004080200000000, 0.0018094400000000, -0.0001742000000000 ] - [ -0.0004150700000000, -0.0012382500000000, 0.0003186600000000 ] - [ -0.0004150700000000, 0.0012382500000000, 0.0003186600000000 ] - [ 0.0010699800000000, 0.0001697400000000, -0.0011305400000000 ] - [ 0.0010699800000000, -0.0001697400000000, -0.0011305400000000 ] - [ 0.0039360900000000, 0.0081277800000000, 0.0040949600000000 ] - [ 0.0039360900000000, -0.0081277800000000, 0.0040949600000000 ] - [ -0.0000547300000000, 0.0010824200000000, -0.0010064500000000 ] - [ -0.0000547300000000, -0.0010824200000000, -0.0010064500000000 ] - [ 0.0012371600000000, 0.0003741900000000, 0.0007335100000000 ] - [ 0.0012371600000000, -0.0003741900000000, 0.0007335100000000 ] - [ 0.0007790200000000, -0.0007250500000000, -0.0014980700000000 ] - [ 0.0004443100000000, -0.0007933800000000, -0.0014775100000000 ] - [ 0.0011458300000000, -0.0005484200000000, -0.0016382300000000 ] - [ 0.0004789700000000, -0.0007222900000000, -0.0014851900000000 ] - [ 0.0001813500000000, -0.0009253300000000, -0.0013450100000000 ] - [ 0.0001603600000000, -0.0008962300000000, -0.0013581900000000 ] - [ -0.1849705200000000, -0.1215338300000000, 0.0121641400000000 ] - [ -0.0014935300000000, -0.0022466400000000, 0.0009296700000000 ] - [ -0.0010886700000000, -0.0014803400000000, 0.0025869200000000 ] - [ -0.0003826200000000, -0.0010506600000000, 0.0012901700000000 ] - [ -0.0007788300000000, -0.0014748300000000, 0.0018814300000000 ] - [ -0.0003611500000000, -0.0012291000000000, 0.0018733600000000 ] - [ -0.0028258400000000, -0.0010180800000000, -0.0026273400000000 ] - [ -0.0028258400000000, 0.0010180800000000, -0.0026273400000000 ] - [ -0.0008675600000000, -0.0009691000000000, 0.0012979800000000 ] - [ -0.0008675600000000, 0.0009691000000000, 0.0012979800000000 ] - [ -0.0013013300000000, -0.0001079100000000, -0.0000906800000000 ] - [ -0.0013013300000000, 0.0001079100000000, -0.0000906800000000 ] - [ 0.0007790200000000, 0.0007250500000000, -0.0014980700000000 ] - [ 0.0004443100000000, 0.0007933800000000, -0.0014775100000000 ] - [ 0.0011458300000000, 0.0005484200000000, -0.0016382300000000 ] - [ 0.0004789700000000, 0.0007222900000000, -0.0014851900000000 ] - [ 0.0001813500000000, 0.0009253300000000, -0.0013450100000000 ] - [ 0.0001603600000000, 0.0008962300000000, -0.0013581900000000 ] - [ -0.0823122600000000, 0.0000000000000000, -0.0473764300000000 ] - [ -0.0000386400000000, 0.0000000000000000, -0.0017909600000000 ] - [ 0.0009195000000000, 0.0000000000000000, 0.0025041000000000 ] - [ 0.0009012300000000, 0.0000000000000000, 0.0002436200000000 ] - [ -0.0007524300000000, 0.0000000000000000, 0.0006013300000000 ] - [ 0.0006990200000000, 0.0000000000000000, 0.0004977800000000 ] - [ 0.0005923100000000, -0.0031130500000000, -0.0016533500000000 ] - [ -0.0004977800000000, 0.0041988200000000, -0.0025704200000000 ] - [ 0.0009100500000000, -0.0019115500000000, -0.0009354700000000 ] - [ 0.0003589200000000, -0.0005820300000000, -0.0009288400000000 ] - [ 0.0000984300000000, -0.0011252100000000, -0.0013824500000000 ] - [ -0.0000864200000000, -0.0006920400000000, -0.0015150400000000 ] - [ -0.0004664400000000, 0.0004200900000000, -0.0003309300000000 ] - [ -0.0004664400000000, -0.0004200900000000, -0.0003309300000000 ] - [ -0.0006448500000000, 0.0001857800000000, -0.0007695300000000 ] - [ -0.0006448500000000, -0.0001857800000000, -0.0007695300000000 ] - [ -0.0010900500000000, -0.0000195800000000, 0.0007393600000000 ] - [ -0.0010900500000000, 0.0000195800000000, 0.0007393600000000 ] - [ 0.0002081900000000, -0.0007451600000000, 0.0011123800000000 ] - [ 0.0010780400000000, -0.0022307700000000, 0.0006104800000000 ] - [ 0.0000250200000000, -0.0010159100000000, 0.0015209300000000 ] - [ -0.0001224200000000, -0.0008342200000000, 0.0015804800000000 ] - [ 0.0002515100000000, -0.0003205200000000, 0.0015267900000000 ] - [ 0.0019160600000000, -0.0025846100000000, 0.0020191900000000 ] - [ 0.0023872400000000, 0.0000000000000000, -0.0019096100000000 ] - [ 0.0016469800000000, 0.0000000000000000, -0.0009679600000000 ] - [ 0.0013403900000000, 0.0000000000000000, -0.0004004700000000 ] - [ 0.0013538900000000, 0.0000000000000000, -0.0004607700000000 ] - [ 0.0016763600000000, 0.0000000000000000, -0.0006485700000000 ] - [ 0.0015310900000000, 0.0000000000000000, -0.0005558200000000 ] - [ -0.0004977800000000, -0.0041988200000000, -0.0025704200000000 ] - [ 0.0005923100000000, 0.0031130500000000, -0.0016533500000000 ] - [ 0.0003589200000000, 0.0005820300000000, -0.0009288400000000 ] - [ 0.0009100500000000, 0.0019115500000000, -0.0009354700000000 ] - [ -0.0000864200000000, 0.0006920400000000, -0.0015150400000000 ] - [ 0.0000984300000000, 0.0011252100000000, -0.0013824500000000 ] - [ -0.1849705200000000, 0.1215338300000000, 0.0121641400000000 ] - [ -0.0014935300000000, 0.0022466400000000, 0.0009296700000000 ] - [ -0.0010886700000000, 0.0014803400000000, 0.0025869200000000 ] - [ -0.0003826200000000, 0.0010506600000000, 0.0012901700000000 ] - [ -0.0007788300000000, 0.0014748300000000, 0.0018814300000000 ] - [ -0.0003611500000000, 0.0012291000000000, 0.0018733600000000 ] - [ 0.0010780400000000, 0.0022307700000000, 0.0006104800000000 ] - [ 0.0002081900000000, 0.0007451600000000, 0.0011123800000000 ] - [ -0.0001224200000000, 0.0008342200000000, 0.0015804800000000 ] - [ 0.0000250200000000, 0.0010159100000000, 0.0015209300000000 ] - [ 0.0019160600000000, 0.0025846100000000, 0.0020191900000000 ] - [ 0.0002515100000000, 0.0003205200000000, 0.0015267900000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008520000000000, 0.0052237700000000, -0.0066126300000000 ] - [ -0.0004990000000000, 0.0052510900000000, 0.0082158800000000 ] - [ 0.0001835000000000, 0.0000046100000000, 0.0007663000000000 ] - [ 0.0001775900000000, 0.0000013200000000, 0.0007592900000000 ] - [ 0.0009040600000000, 0.0050156800000000, 0.0075757100000000 ] - [ -0.0005592000000000, 0.0050353700000000, -0.0060841400000000 ] - [ -0.0001806600000000, -0.0017574800000000, -0.0007606700000000 ] - [ -0.0001789500000000, 0.0015100300000000, -0.0007648300000000 ] - [ -0.0001960400000000, -0.0013909400000000, -0.0007711300000000 ] - [ -0.0001781500000000, 0.0011293500000000, -0.0007620600000000 ] - [ -0.0001809800000000, -0.0003241600000000, -0.0007662700000000 ] - [ -0.0001797900000000, 0.0003252900000000, -0.0007659300000000 ] - [ -0.0001857500000000, -0.0069586000000000, 0.0007608000000000 ] - [ -0.0001834300000000, 0.0017628200000000, 0.0007639600000000 ] - [ -0.0001773200000000, -0.0008146100000000, 0.0007642500000000 ] - [ -0.0001801800000000, 0.0007225400000000, 0.0007656000000000 ] - [ -0.0001798600000000, -0.0007807800000000, 0.0007654600000000 ] - [ -0.0001797600000000, 0.0006536800000000, 0.0007638300000000 ] - [ -0.0002176600000000, -0.0000074900000000, -0.0008230200000000 ] - [ 0.0005768900000000, -0.0000102500000000, -0.0007041400000000 ] - [ 0.0002333700000000, -0.0000008600000000, -0.0008773100000000 ] - [ 0.0001241400000000, -0.0000021600000000, -0.0006522200000000 ] - [ 0.0001768900000000, -0.0000005300000000, -0.0006411300000000 ] - [ 0.0001831000000000, -0.0000012400000000, -0.0008877900000000 ] - [ 0.0089767300000000, -0.4843026300000000, 0.0020418000000000 ] - [ -0.0008866400000000, 0.0116326900000000, -0.0008091500000000 ] - [ -0.0008981700000000, -0.0027820900000000, -0.0008367600000000 ] - [ -0.0009031200000000, 0.0027540100000000, -0.0008169900000000 ] - [ -0.0009096700000000, -0.0027827100000000, -0.0008276900000000 ] - [ -0.0009060300000000, 0.0027544200000000, -0.0008218600000000 ] - [ -0.0009072000000000, -0.0013080100000000, 0.0008176300000000 ] - [ -0.0009071200000000, 0.0012897800000000, 0.0008208200000000 ] - [ -0.0009048500000000, -0.0004329000000000, 0.0008172900000000 ] - [ -0.0009048800000000, 0.0004338700000000, 0.0008184700000000 ] - [ -0.0009045100000000, -0.0014496900000000, 0.0008191400000000 ] - [ -0.0009058500000000, 0.0014974700000000, 0.0008189900000000 ] - [ 0.0021245500000000, 0.0017405800000000, -0.0010506100000000 ] - [ -0.0003143900000000, 0.0017250200000000, -0.0005875200000000 ] - [ 0.0026951800000000, 0.0017330500000000, -0.0024246000000000 ] - [ -0.0008937700000000, 0.0017323200000000, 0.0007917600000000 ] - [ 0.0007392200000000, 0.0000043800000000, -0.0007827200000000 ] - [ 0.0010749700000000, 0.0000016100000000, -0.0008573800000000 ] - [ -0.0072259600000000, 0.0022721500000000, -0.0005101600000000 ] - [ 0.0090689500000000, 0.0021922300000000, 0.0021646500000000 ] - [ -0.0001725600000000, -0.0000562300000000, -0.0007954100000000 ] - [ 0.0019807700000000, -0.0000695300000000, 0.0024302600000000 ] - [ 0.0005336400000000, 0.0000244300000000, 0.0015122000000000 ] - [ 0.0012766600000000, 0.0000195400000000, 0.0001208600000000 ] - [ 0.0003046000000000, -0.0002445300000000, -0.0015366700000000 ] - [ -0.0004679600000000, -0.0017411500000000, -0.0012844800000000 ] - [ 0.0003041500000000, -0.0003049000000000, -0.0013685200000000 ] - [ -0.0004475500000000, -0.0016608200000000, -0.0014540000000000 ] - [ 0.0000522200000000, -0.0007441600000000, -0.0014216300000000 ] - [ -0.0002128300000000, -0.0012253200000000, -0.0014023600000000 ] - [ 0.1336254800000000, 0.2022429300000000, 0.0038110600000000 ] - [ -0.0030132500000000, -0.0085491100000000, 0.0011988600000000 ] - [ 0.0006893300000000, 0.0005708500000000, 0.0019961000000000 ] - [ -0.0008136200000000, -0.0026262700000000, 0.0008079900000000 ] - [ 0.0008152200000000, 0.0007509900000000, 0.0009927000000000 ] - [ -0.0008444500000000, -0.0026476600000000, 0.0019428300000000 ] - [ 0.0019082000000000, -0.0009613800000000, 0.0001854700000000 ] - [ -0.0042346600000000, -0.0009470700000000, -0.0008269600000000 ] - [ -0.0004291800000000, 0.0001186000000000, 0.0013848900000000 ] - [ -0.0018834300000000, 0.0001275300000000, -0.0020131600000000 ] - [ -0.0010938700000000, -0.0000022300000000, -0.0006142500000000 ] - [ -0.0012170500000000, -0.0000009000000000, -0.0000073800000000 ] - [ -0.0004633300000000, 0.0017238600000000, -0.0012902100000000 ] - [ 0.0003111600000000, 0.0002198200000000, -0.0015420600000000 ] - [ -0.0004592000000000, 0.0016640600000000, -0.0014572300000000 ] - [ 0.0002893400000000, 0.0003040100000000, -0.0013731300000000 ] - [ -0.0002101900000000, 0.0012235300000000, -0.0014044100000000 ] - [ 0.0000520000000000, 0.0007437800000000, -0.0014215600000000 ] - [ 0.0008417600000000, 0.0582061500000000, -0.0005351100000000 ] - [ 0.0011527000000000, -0.0023264100000000, 0.0003035700000000 ] - [ 0.0011557800000000, 0.0005203600000000, 0.0003245800000000 ] - [ 0.0011556500000000, -0.0004910200000000, 0.0003119600000000 ] - [ 0.0011557000000000, 0.0024751500000000, 0.0003269900000000 ] - [ 0.0011566800000000, -0.0012404800000000, 0.0003184700000000 ] - [ 0.0034336400000000, -0.0038985500000000, -0.0014174200000000 ] - [ -0.0020033800000000, 0.0007552900000000, -0.0011563100000000 ] - [ 0.0005670500000000, -0.0015388500000000, -0.0011292300000000 ] - [ -0.0004147100000000, -0.0004035200000000, -0.0016908600000000 ] - [ 0.0002801000000000, -0.0011774400000000, -0.0016026400000000 ] - [ -0.0001142800000000, -0.0008028000000000, -0.0012161400000000 ] - [ -0.0018540500000000, -0.0002155600000000, 0.0006800400000000 ] - [ -0.0004581500000000, -0.0002113100000000, -0.0000526000000000 ] - [ -0.0017353700000000, -0.0003480800000000, 0.0017575100000000 ] - [ -0.0005756800000000, -0.0003476400000000, -0.0011351200000000 ] - [ -0.0011756300000000, -0.0000074600000000, 0.0000957700000000 ] - [ -0.0011377800000000, -0.0000052100000000, 0.0005349500000000 ] - [ -0.0005412600000000, -0.0016486000000000, 0.0017914900000000 ] - [ 0.0023702800000000, -0.0019065500000000, 0.0005434100000000 ] - [ 0.0001454200000000, -0.0011177600000000, 0.0014301000000000 ] - [ 0.0000156800000000, -0.0008487500000000, 0.0013977400000000 ] - [ -0.0001937600000000, -0.0019990700000000, 0.0011984700000000 ] - [ 0.0024658300000000, -0.0017332300000000, 0.0023637200000000 ] - [ 0.0011550000000000, 0.0003913900000000, -0.0003131900000000 ] - [ 0.0011570700000000, -0.0003990800000000, -0.0003174400000000 ] - [ 0.0011545500000000, 0.0001628600000000, -0.0003084900000000 ] - [ 0.0011556500000000, -0.0001661000000000, -0.0003147500000000 ] - [ 0.0011555900000000, 0.0003269300000000, -0.0003128200000000 ] - [ 0.0011568600000000, -0.0003240800000000, -0.0003145500000000 ] - [ 0.0021657500000000, 0.0026716900000000, -0.0016775200000000 ] - [ -0.0032815400000000, -0.0019232100000000, -0.0014086100000000 ] - [ 0.0005750300000000, 0.0015563500000000, -0.0011320700000000 ] - [ -0.0004005100000000, 0.0004348600000000, -0.0016953000000000 ] - [ 0.0002718700000000, 0.0011577100000000, -0.0016096500000000 ] - [ -0.0001192200000000, 0.0007906400000000, -0.0012211500000000 ] - [ -0.1433377200000000, 0.2144845400000000, -0.0030273100000000 ] - [ 0.0028447500000000, -0.0065589000000000, 0.0016241200000000 ] - [ -0.0008579000000000, 0.0025456000000000, 0.0008363200000000 ] - [ 0.0006534500000000, -0.0006565600000000, 0.0020157000000000 ] - [ -0.0009702700000000, 0.0027161700000000, 0.0018383700000000 ] - [ 0.0006836100000000, -0.0006797000000000, 0.0008874900000000 ] - [ -0.0021998700000000, 0.0000585800000000, 0.0022774700000000 ] - [ 0.0007049600000000, 0.0003193200000000, 0.0010311600000000 ] - [ 0.0001408200000000, 0.0011139900000000, 0.0014301600000000 ] - [ 0.0000120000000000, 0.0008476600000000, 0.0013993300000000 ] - [ -0.0023136900000000, 0.0002198800000000, 0.0004597800000000 ] - [ 0.0003596600000000, -0.0000238800000000, 0.0016269300000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0034648900000000, -0.0059499000000000, -0.0001166100000000 ] - [ -0.0034648900000000, 0.0059499000000000, -0.0001166100000000 ] - [ -0.0000716400000000, -0.0000925400000000, 0.0021347200000000 ] - [ -0.0000716400000000, 0.0000925400000000, 0.0021347200000000 ] - [ 0.0006190800000000, 0.0038307400000000, 0.0032130700000000 ] - [ 0.0006190800000000, -0.0038307400000000, 0.0032130700000000 ] - [ -0.0026953900000000, 0.0000000000000000, -0.0001532800000000 ] - [ -0.0003736600000000, 0.0000000000000000, -0.0008525800000000 ] - [ 0.0074856000000000, 0.0000000000000000, 0.0008300000000000 ] - [ -0.0000150100000000, 0.0000000000000000, -0.0015912600000000 ] - [ -0.0000312900000000, 0.0000000000000000, 0.0005403800000000 ] - [ -0.0001561400000000, 0.0000000000000000, 0.0001359800000000 ] - [ 0.0032197200000000, 0.0000000000000000, -0.0015337500000000 ] - [ 0.0000639500000000, 0.0000000000000000, 0.0001231300000000 ] - [ -0.0011668700000000, 0.0000000000000000, 0.0012040300000000 ] - [ -0.0003998800000000, 0.0000000000000000, 0.0008704100000000 ] - [ 0.0006359900000000, 0.0000000000000000, 0.0016425500000000 ] - [ 0.0000106100000000, 0.0000000000000000, 0.0012895600000000 ] - [ 0.0005683400000000, -0.0001011300000000, -0.0013352600000000 ] - [ 0.0005683400000000, 0.0001011300000000, -0.0013352600000000 ] - [ 0.0008514900000000, -0.0001438500000000, -0.0006055800000000 ] - [ 0.0008514900000000, 0.0001438500000000, -0.0006055800000000 ] - [ 0.0002617300000000, 0.0000385800000000, -0.0003904800000000 ] - [ 0.0002617300000000, -0.0000385800000000, -0.0003904800000000 ] - [ -0.0316942500000000, 0.0000000000000000, -0.4777757400000000 ] - [ -0.0031272400000000, 0.0000000000000000, -0.0036042300000000 ] - [ -0.0001135600000000, 0.0000000000000000, 0.0057525200000000 ] - [ -0.0007216900000000, 0.0000000000000000, -0.0002235200000000 ] - [ 0.0036066800000000, 0.0000000000000000, 0.0056903500000000 ] - [ -0.0011073500000000, 0.0000000000000000, -0.0002143700000000 ] - [ 0.0009607000000000, 0.0000000000000000, -0.0012381300000000 ] - [ -0.0001817200000000, 0.0000000000000000, -0.0000999800000000 ] - [ -0.0008416300000000, 0.0000000000000000, 0.0013495700000000 ] - [ -0.0007748300000000, 0.0000000000000000, 0.0011175000000000 ] - [ -0.0005083400000000, 0.0000000000000000, 0.0007948200000000 ] - [ -0.0006002500000000, 0.0000000000000000, 0.0007974500000000 ] - [ 0.0020416500000000, 0.0016162800000000, -0.0014141900000000 ] - [ 0.0020416500000000, -0.0016162800000000, -0.0014141900000000 ] - [ 0.0015646500000000, 0.0002346300000000, -0.0014281200000000 ] - [ 0.0015646500000000, -0.0002346300000000, -0.0014281200000000 ] - [ 0.0005984400000000, -0.0000405800000000, -0.0000830900000000 ] - [ 0.0005984400000000, 0.0000405800000000, -0.0000830900000000 ] - [ -0.0023923800000000, -0.0013335200000000, -0.0056033700000000 ] - [ -0.0023923800000000, 0.0013335200000000, -0.0056033700000000 ] - [ 0.0027269100000000, -0.0016196900000000, 0.0046450600000000 ] - [ 0.0027269100000000, 0.0016196900000000, 0.0046450600000000 ] - [ 0.0009879100000000, 0.0006933400000000, 0.0020387000000000 ] - [ 0.0009879100000000, -0.0006933400000000, 0.0020387000000000 ] - [ -0.0001837100000000, -0.0011201900000000, -0.0013774000000000 ] - [ -0.0002318900000000, -0.0010217200000000, -0.0013987100000000 ] - [ -0.0014510700000000, -0.0012697600000000, -0.0009728100000000 ] - [ -0.0005011300000000, -0.0012367800000000, -0.0011530700000000 ] - [ -0.0002080400000000, -0.0009371300000000, -0.0016981100000000 ] - [ -0.0002278100000000, -0.0009932000000000, -0.0016428800000000 ] - [ 0.0044513600000000, 0.0182006600000000, 0.0719243300000000 ] - [ 0.0008770600000000, -0.0001414700000000, 0.0022872100000000 ] - [ 0.0002325000000000, -0.0010291800000000, -0.0005439800000000 ] - [ 0.0000056900000000, -0.0012189500000000, 0.0011323500000000 ] - [ -0.0017954400000000, -0.0027064000000000, 0.0000382600000000 ] - [ 0.0000324100000000, -0.0008463000000000, 0.0009762200000000 ] - [ 0.0007728800000000, -0.0009979200000000, 0.0033489800000000 ] - [ 0.0007728800000000, 0.0009979200000000, 0.0033489800000000 ] - [ -0.0021553600000000, 0.0016857700000000, -0.0034040700000000 ] - [ -0.0021553600000000, -0.0016857700000000, -0.0034040700000000 ] - [ -0.0011395900000000, -0.0000760400000000, -0.0015251700000000 ] - [ -0.0011395900000000, 0.0000760400000000, -0.0015251700000000 ] - [ -0.0001837100000000, 0.0011201900000000, -0.0013774000000000 ] - [ -0.0002318900000000, 0.0010217200000000, -0.0013987100000000 ] - [ -0.0014510700000000, 0.0012697600000000, -0.0009728100000000 ] - [ -0.0005011300000000, 0.0012367800000000, -0.0011530700000000 ] - [ -0.0002080400000000, 0.0009371300000000, -0.0016981100000000 ] - [ -0.0002278100000000, 0.0009932000000000, -0.0016428800000000 ] - [ 0.0224071900000000, 0.0000000000000000, 0.3339932900000000 ] - [ 0.0018232400000000, 0.0000000000000000, 0.0027145700000000 ] - [ 0.0008832200000000, 0.0000000000000000, -0.0032321300000000 ] - [ 0.0011796600000000, 0.0000000000000000, -0.0004209700000000 ] - [ 0.0007066000000000, 0.0000000000000000, -0.0066800500000000 ] - [ 0.0013180600000000, 0.0000000000000000, -0.0000848400000000 ] - [ 0.0005095900000000, -0.0010747000000000, -0.0004607100000000 ] - [ 0.0010297900000000, -0.0029949400000000, 0.0012194100000000 ] - [ -0.0014139100000000, 0.0006509400000000, -0.0023546200000000 ] - [ -0.0004711200000000, -0.0014589800000000, -0.0024121700000000 ] - [ 0.0002094300000000, -0.0011532600000000, -0.0017365700000000 ] - [ 0.0000535300000000, -0.0004998500000000, -0.0019190400000000 ] - [ -0.0017775000000000, -0.0003770300000000, 0.0010531400000000 ] - [ -0.0017775000000000, 0.0003770300000000, 0.0010531400000000 ] - [ -0.0013943600000000, -0.0000687000000000, 0.0007645000000000 ] - [ -0.0013943600000000, 0.0000687000000000, 0.0007645000000000 ] - [ -0.0011523000000000, -0.0000211600000000, -0.0004142200000000 ] - [ -0.0011523000000000, 0.0000211600000000, -0.0004142200000000 ] - [ 0.0001080200000000, -0.0008339000000000, 0.0017695300000000 ] - [ 0.0000803300000000, -0.0008975600000000, 0.0022757900000000 ] - [ 0.0002193400000000, -0.0010896200000000, 0.0011394200000000 ] - [ 0.0002256300000000, -0.0011210700000000, 0.0009856900000000 ] - [ -0.0000415200000000, -0.0015764500000000, 0.0013904500000000 ] - [ -0.0014444600000000, 0.0003401900000000, 0.0010832800000000 ] - [ 0.0002800200000000, 0.0000000000000000, 0.0015064700000000 ] - [ 0.0008387400000000, 0.0000000000000000, 0.0005465300000000 ] - [ 0.0011024200000000, 0.0000000000000000, -0.0007155500000000 ] - [ 0.0010658700000000, 0.0000000000000000, -0.0005180800000000 ] - [ 0.0009112600000000, 0.0000000000000000, -0.0004224500000000 ] - [ 0.0009902700000000, 0.0000000000000000, -0.0003979600000000 ] - [ 0.0010297900000000, 0.0029949400000000, 0.0012194100000000 ] - [ 0.0005095900000000, 0.0010747000000000, -0.0004607100000000 ] - [ -0.0004711200000000, 0.0014589800000000, -0.0024121700000000 ] - [ -0.0014139100000000, -0.0006509400000000, -0.0023546200000000 ] - [ 0.0000535300000000, 0.0004998500000000, -0.0019190400000000 ] - [ 0.0002094300000000, 0.0011532600000000, -0.0017365700000000 ] - [ 0.0044513600000000, -0.0182006600000000, 0.0719243300000000 ] - [ 0.0008770600000000, 0.0001414700000000, 0.0022872100000000 ] - [ 0.0002325000000000, 0.0010291800000000, -0.0005439800000000 ] - [ 0.0000056900000000, 0.0012189500000000, 0.0011323500000000 ] - [ -0.0017954400000000, 0.0027064000000000, 0.0000382600000000 ] - [ 0.0000324100000000, 0.0008463000000000, 0.0009762200000000 ] - [ 0.0000803300000000, 0.0008975600000000, 0.0022757900000000 ] - [ 0.0001080200000000, 0.0008339000000000, 0.0017695300000000 ] - [ 0.0002256300000000, 0.0011210700000000, 0.0009856900000000 ] - [ 0.0002193400000000, 0.0010896200000000, 0.0011394200000000 ] - [ -0.0014444600000000, -0.0003401900000000, 0.0010832800000000 ] - [ -0.0000415200000000, 0.0015764500000000, 0.0013904500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0037852900000000, 0.0058530200000000, 0.0016179000000000 ] - [ 0.0037852900000000, -0.0058530200000000, 0.0016179000000000 ] - [ 0.0004294200000000, 0.0000812400000000, -0.0005993400000000 ] - [ 0.0004294200000000, -0.0000812400000000, -0.0005993400000000 ] - [ -0.0002679400000000, -0.0038381600000000, -0.0016535400000000 ] - [ -0.0002679400000000, 0.0038381600000000, -0.0016535400000000 ] - [ 0.0023463700000000, 0.0000000000000000, -0.0013699500000000 ] - [ 0.0000112400000000, 0.0000000000000000, -0.0006688300000000 ] - [ -0.0077670400000000, 0.0000000000000000, -0.0023457500000000 ] - [ -0.0003471600000000, 0.0000000000000000, 0.0000542500000000 ] - [ -0.0003203000000000, 0.0000000000000000, -0.0020628700000000 ] - [ -0.0002040300000000, 0.0000000000000000, -0.0016619700000000 ] - [ -0.0035168200000000, 0.0000000000000000, 0.0030567500000000 ] - [ -0.0004170000000000, 0.0000000000000000, 0.0014033100000000 ] - [ 0.0007874800000000, 0.0000000000000000, 0.0003234900000000 ] - [ 0.0000376300000000, 0.0000000000000000, 0.0006535700000000 ] - [ -0.0010020300000000, 0.0000000000000000, -0.0001044500000000 ] - [ -0.0003707400000000, 0.0000000000000000, 0.0002448700000000 ] - [ -0.0002047400000000, 0.0001011600000000, -0.0001938700000000 ] - [ -0.0002047400000000, -0.0001011600000000, -0.0001938700000000 ] - [ -0.0004854000000000, 0.0001430700000000, -0.0009250800000000 ] - [ -0.0004854000000000, -0.0001430700000000, -0.0009250800000000 ] - [ 0.0001015900000000, -0.0000386100000000, -0.0011335300000000 ] - [ 0.0001015900000000, 0.0000386100000000, -0.0011335300000000 ] - [ 0.0235284700000000, 0.0000000000000000, 0.4527628300000000 ] - [ 0.0012861800000000, 0.0000000000000000, 0.0019437800000000 ] - [ -0.0016882200000000, 0.0000000000000000, -0.0073062200000000 ] - [ -0.0010937500000000, 0.0000000000000000, -0.0014181700000000 ] - [ -0.0054646900000000, 0.0000000000000000, -0.0073715900000000 ] - [ -0.0006991300000000, 0.0000000000000000, -0.0014111700000000 ] - [ -0.0027589600000000, 0.0000000000000000, 0.0028533800000000 ] - [ -0.0016248800000000, 0.0000000000000000, 0.0017290700000000 ] - [ -0.0009677700000000, 0.0000000000000000, 0.0002845600000000 ] - [ -0.0010326000000000, 0.0000000000000000, 0.0005156800000000 ] - [ -0.0012986300000000, 0.0000000000000000, 0.0008456100000000 ] - [ -0.0012111500000000, 0.0000000000000000, 0.0008428900000000 ] - [ -0.0002216500000000, -0.0016003000000000, -0.0002106600000000 ] - [ -0.0002216500000000, 0.0016003000000000, -0.0002106600000000 ] - [ 0.0002658100000000, -0.0002285600000000, -0.0002229700000000 ] - [ 0.0002658100000000, 0.0002285600000000, -0.0002229700000000 ] - [ 0.0012099100000000, 0.0000338600000000, -0.0015484100000000 ] - [ 0.0012099100000000, -0.0000338600000000, -0.0015484100000000 ] - [ 0.0041588900000000, 0.0013402800000000, 0.0072494100000000 ] - [ 0.0041588900000000, -0.0013402800000000, 0.0072494100000000 ] - [ -0.0009015900000000, 0.0016059000000000, -0.0029875700000000 ] - [ -0.0009015900000000, -0.0016059000000000, -0.0029875700000000 ] - [ 0.0008298300000000, -0.0006978700000000, -0.0003927500000000 ] - [ 0.0008298300000000, 0.0006978700000000, -0.0003927500000000 ] - [ 0.0000213500000000, -0.0008488000000000, -0.0014500500000000 ] - [ 0.0000717600000000, -0.0009439100000000, -0.0014295600000000 ] - [ 0.0012823500000000, -0.0007034100000000, -0.0018481500000000 ] - [ 0.0003371600000000, -0.0007338000000000, -0.0016706400000000 ] - [ 0.0000468900000000, -0.0010304500000000, -0.0011272800000000 ] - [ 0.0000632500000000, -0.0009787400000000, -0.0011808900000000 ] - [ -0.0042941100000000, -0.0199267200000000, -0.0682529700000000 ] - [ -0.0010232800000000, -0.0018121700000000, 0.0005405800000000 ] - [ -0.0003861900000000, -0.0009359800000000, 0.0033415100000000 ] - [ -0.0001631200000000, -0.0007498800000000, 0.0016971700000000 ] - [ 0.0016512100000000, 0.0007494200000000, 0.0027852700000000 ] - [ -0.0001960900000000, -0.0011259500000000, 0.0018463700000000 ] - [ -0.0030780500000000, 0.0010024300000000, -0.0039829500000000 ] - [ -0.0030780500000000, -0.0010024300000000, -0.0039829500000000 ] - [ -0.0001673500000000, -0.0016708100000000, 0.0027584100000000 ] - [ -0.0001673500000000, 0.0016708100000000, 0.0027584100000000 ] - [ -0.0011755000000000, 0.0000778900000000, 0.0008916800000000 ] - [ -0.0011755000000000, -0.0000778900000000, 0.0008916800000000 ] - [ 0.0000213500000000, 0.0008488000000000, -0.0014500500000000 ] - [ 0.0000717600000000, 0.0009439100000000, -0.0014295600000000 ] - [ 0.0012823500000000, 0.0007034100000000, -0.0018481500000000 ] - [ 0.0003371600000000, 0.0007338000000000, -0.0016706400000000 ] - [ 0.0000468900000000, 0.0010304500000000, -0.0011272800000000 ] - [ 0.0000632500000000, 0.0009787400000000, -0.0011808900000000 ] - [ -0.0143958700000000, 0.0000000000000000, -0.3117178500000000 ] - [ 0.0004979200000000, 0.0000000000000000, -0.0020662300000000 ] - [ 0.0014289800000000, 0.0000000000000000, 0.0038169000000000 ] - [ 0.0011357400000000, 0.0000000000000000, 0.0010529700000000 ] - [ 0.0016175300000000, 0.0000000000000000, 0.0073290000000000 ] - [ 0.0009956700000000, 0.0000000000000000, 0.0007048400000000 ] - [ -0.0003346700000000, -0.0008990600000000, -0.0023688600000000 ] - [ -0.0008502600000000, 0.0010170700000000, -0.0040413800000000 ] - [ 0.0015667800000000, -0.0026091000000000, -0.0004732700000000 ] - [ 0.0006286200000000, -0.0005154300000000, -0.0004139600000000 ] - [ -0.0000533100000000, -0.0008100800000000, -0.0010910600000000 ] - [ 0.0001041700000000, -0.0014667800000000, -0.0009090300000000 ] - [ -0.0005432900000000, 0.0003704900000000, -0.0004317400000000 ] - [ -0.0005432900000000, -0.0003704900000000, -0.0004317400000000 ] - [ -0.0009251100000000, 0.0000668700000000, -0.0001225500000000 ] - [ -0.0009251100000000, -0.0000668700000000, -0.0001225500000000 ] - [ -0.0011598900000000, 0.0000212900000000, 0.0010361100000000 ] - [ -0.0011598900000000, -0.0000212900000000, 0.0010361100000000 ] - [ 0.0000452000000000, -0.0011312800000000, 0.0010614900000000 ] - [ 0.0000731200000000, -0.0010663400000000, 0.0005646000000000 ] - [ -0.0000590500000000, -0.0008750200000000, 0.0016883600000000 ] - [ -0.0000598800000000, -0.0008507700000000, 0.0018394400000000 ] - [ 0.0002018600000000, -0.0003996400000000, 0.0014292000000000 ] - [ 0.0015949900000000, -0.0022982000000000, 0.0017297400000000 ] - [ 0.0020224200000000, 0.0000000000000000, -0.0021176500000000 ] - [ 0.0014713600000000, 0.0000000000000000, -0.0011703100000000 ] - [ 0.0012082500000000, 0.0000000000000000, 0.0000943400000000 ] - [ 0.0012449100000000, 0.0000000000000000, -0.0001086000000000 ] - [ 0.0013997100000000, 0.0000000000000000, -0.0002083000000000 ] - [ 0.0013229300000000, 0.0000000000000000, -0.0002325000000000 ] - [ -0.0008502600000000, -0.0010170700000000, -0.0040413800000000 ] - [ -0.0003346700000000, 0.0008990600000000, -0.0023688600000000 ] - [ 0.0006286200000000, 0.0005154300000000, -0.0004139600000000 ] - [ 0.0015667800000000, 0.0026091000000000, -0.0004732700000000 ] - [ 0.0001041700000000, 0.0014667800000000, -0.0009090300000000 ] - [ -0.0000533100000000, 0.0008100800000000, -0.0010910600000000 ] - [ -0.0042941100000000, 0.0199267200000000, -0.0682529700000000 ] - [ -0.0010232800000000, 0.0018121700000000, 0.0005405800000000 ] - [ -0.0003861900000000, 0.0009359800000000, 0.0033415100000000 ] - [ -0.0001631200000000, 0.0007498800000000, 0.0016971700000000 ] - [ 0.0016512100000000, -0.0007494200000000, 0.0027852700000000 ] - [ -0.0001960900000000, 0.0011259500000000, 0.0018463700000000 ] - [ 0.0000731200000000, 0.0010663400000000, 0.0005646000000000 ] - [ 0.0000452000000000, 0.0011312800000000, 0.0010614900000000 ] - [ -0.0000598800000000, 0.0008507700000000, 0.0018394400000000 ] - [ -0.0000590500000000, 0.0008750200000000, 0.0016883600000000 ] - [ 0.0015949900000000, 0.0022982000000000, 0.0017297400000000 ] - [ 0.0002018600000000, 0.0003996400000000, 0.0014292000000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001071000000000, 0.0000059000000000, 0.0008629500000000 ] - [ -0.0000340200000000, -0.0000061500000000, 0.0007994900000000 ] - [ -0.0002604800000000, 0.0000189300000000, 0.0006948100000000 ] - [ -0.0001407900000000, -0.0000171600000000, 0.0007722000000000 ] - [ -0.0006203700000000, -0.0000083000000000, 0.0006689800000000 ] - [ -0.0004848500000000, -0.0000022300000000, 0.0007019100000000 ] - [ -0.0003228300000000, 0.0016264500000000, -0.0012302700000000 ] - [ -0.0002676700000000, -0.0007290300000000, -0.0009141100000000 ] - [ -0.0001753100000000, 0.0002915700000000, -0.0002327300000000 ] - [ -0.0001790900000000, -0.0002363600000000, -0.0004639600000000 ] - [ 0.0001308800000000, 0.0003345100000000, -0.0010446700000000 ] - [ -0.0000824700000000, -0.0002872500000000, -0.0009394000000000 ] - [ -0.0011605800000000, 0.0002679400000000, -0.0003327600000000 ] - [ -0.0002493400000000, -0.0001657700000000, 0.0004799000000000 ] - [ -0.0003594800000000, 0.0000690300000000, 0.0009658300000000 ] - [ -0.0002289900000000, -0.0000689400000000, 0.0009050400000000 ] - [ -0.0025237100000000, 0.0003230200000000, 0.0017466700000000 ] - [ -0.0002378900000000, -0.0001678700000000, 0.0008613600000000 ] - [ 0.0015849300000000, -0.0015223500000000, 0.0016580300000000 ] - [ 0.0008638500000000, -0.0006212600000000, -0.0016366500000000 ] - [ 0.0004169300000000, 0.0001622600000000, -0.0005712200000000 ] - [ 0.0003807100000000, -0.0001661300000000, -0.0005605100000000 ] - [ 0.0020153600000000, -0.0004559100000000, -0.0034766500000000 ] - [ 0.0012471400000000, -0.0019870600000000, 0.0001040300000000 ] - [ -0.0017607600000000, 0.0003849900000000, -0.0009219900000000 ] - [ -0.0014288900000000, -0.0003882700000000, -0.0009688700000000 ] - [ -0.0011655900000000, 0.0001314600000000, -0.0009461200000000 ] - [ -0.0011475800000000, -0.0001305800000000, -0.0009640100000000 ] - [ -0.0021238800000000, 0.0003813000000000, -0.0021790000000000 ] - [ -0.0014626100000000, -0.0003680200000000, -0.0012381400000000 ] - [ 0.0000881800000000, 0.0007723800000000, 0.0005157900000000 ] - [ -0.0006041200000000, -0.0007321900000000, 0.0007360900000000 ] - [ -0.0002133700000000, 0.0008931100000000, 0.0025422000000000 ] - [ -0.0006261200000000, -0.0007612500000000, 0.0007034200000000 ] - [ 0.1834515600000000, 0.1416035900000000, -0.0040069600000000 ] - [ 0.0005072200000000, -0.0029252800000000, -0.0001303300000000 ] - [ 0.0015160400000000, 0.0020729900000000, -0.0017600700000000 ] - [ 0.0004008100000000, -0.0033661900000000, -0.0012403400000000 ] - [ 0.0010775500000000, 0.0001918700000000, -0.0007931200000000 ] - [ 0.0008944500000000, -0.0002000400000000, -0.0009510000000000 ] - [ 0.0006369000000000, 0.0004965100000000, -0.0002727000000000 ] - [ 0.0000872500000000, -0.0004841800000000, 0.0006697200000000 ] - [ -0.0000824500000000, -0.0022805300000000, 0.0008197100000000 ] - [ 0.0007721100000000, 0.0006179700000000, 0.0008483700000000 ] - [ 0.0011033400000000, 0.0000634100000000, 0.0009611000000000 ] - [ 0.0009571500000000, -0.0000655400000000, 0.0009576600000000 ] - [ -0.0009190200000000, -0.0023799400000000, -0.0006969400000000 ] - [ 0.0007297600000000, 0.0002693100000000, 0.0006972300000000 ] - [ -0.1490270000000000, -0.1375939300000000, 0.0291774400000000 ] - [ 0.0001970800000000, 0.0007372000000000, -0.0013053500000000 ] - [ -0.0008818000000000, -0.0017904500000000, -0.0016436000000000 ] - [ -0.0000662300000000, -0.0006467900000000, -0.0014004000000000 ] - [ -0.0008830300000000, -0.0017029500000000, -0.0016832400000000 ] - [ -0.0000691100000000, -0.0005672800000000, -0.0015287500000000 ] - [ 0.0003766100000000, -0.0010084300000000, 0.0013908700000000 ] - [ 0.0003248600000000, -0.0006930700000000, 0.0014611700000000 ] - [ 0.0000653000000000, -0.0009995800000000, 0.0013974000000000 ] - [ 0.0001200100000000, -0.0008507700000000, 0.0014077000000000 ] - [ 0.0006096600000000, -0.0008359800000000, 0.0015953400000000 ] - [ 0.0003464300000000, -0.0006576600000000, 0.0014601100000000 ] - [ -0.0003839900000000, 0.0005022400000000, -0.0001602400000000 ] - [ -0.0010590100000000, -0.0002971600000000, -0.0003419700000000 ] - [ -0.0011271200000000, 0.0000014800000000, -0.0006275300000000 ] - [ -0.0011399600000000, 0.0000053000000000, -0.0004674800000000 ] - [ -0.0004775300000000, 0.0004631900000000, 0.0011923700000000 ] - [ -0.0010671800000000, -0.0000124700000000, -0.0001768300000000 ] - [ -0.0340496800000000, -0.0127999700000000, -0.0080018700000000 ] - [ -0.0019347100000000, 0.0035268900000000, -0.0011837900000000 ] - [ -0.0003754900000000, 0.0008867800000000, -0.0013679800000000 ] - [ -0.0004831600000000, 0.0015306600000000, -0.0016924700000000 ] - [ -0.0003768800000000, 0.0007460700000000, -0.0020256900000000 ] - [ -0.0004823900000000, 0.0014723400000000, -0.0012088500000000 ] - [ 0.0014567700000000, -0.0000939300000000, 0.0004242700000000 ] - [ 0.0013738600000000, 0.0000892800000000, 0.0004359500000000 ] - [ 0.0012844400000000, -0.0000585700000000, 0.0004605900000000 ] - [ 0.0012840100000000, 0.0000612900000000, 0.0004620100000000 ] - [ 0.0020571400000000, -0.0001162900000000, 0.0014455100000000 ] - [ 0.0014511800000000, 0.0001247300000000, 0.0006827100000000 ] - [ -0.0001624900000000, 0.0000885400000000, -0.0016696800000000 ] - [ 0.0001555700000000, -0.0017009300000000, -0.0015966500000000 ] - [ -0.0000257700000000, -0.0009268500000000, -0.0014375500000000 ] - [ -0.0000241700000000, -0.0009641100000000, -0.0014766500000000 ] - [ 0.0001570600000000, -0.0002873900000000, -0.0010286300000000 ] - [ -0.0001663800000000, -0.0014599100000000, -0.0011728900000000 ] - [ -0.0014223400000000, -0.0005180100000000, 0.0012089600000000 ] - [ -0.0009673800000000, 0.0006990800000000, 0.0008327000000000 ] - [ -0.0012235700000000, -0.0000523200000000, 0.0002376500000000 ] - [ -0.0011846800000000, 0.0000523400000000, 0.0002910800000000 ] - [ -0.0012057100000000, -0.0004245300000000, -0.0001809000000000 ] - [ -0.0007371500000000, 0.0005317500000000, -0.0010157200000000 ] - [ 0.0001066800000000, -0.0010241500000000, 0.0014119100000000 ] - [ 0.0001056600000000, -0.0008849900000000, 0.0015185800000000 ] - [ 0.0004024600000000, -0.0013003500000000, 0.0012495900000000 ] - [ 0.0004025700000000, -0.0009648500000000, 0.0010944100000000 ] - [ 0.0005953100000000, -0.0018056100000000, 0.0015228000000000 ] - [ 0.0006033500000000, 0.0006994300000000, 0.0017233900000000 ] - [ 0.0003642400000000, -0.0004514900000000, 0.0004942100000000 ] - [ 0.0009231300000000, 0.0002988500000000, -0.0002447500000000 ] - [ 0.0009911600000000, -0.0001490000000000, -0.0011375400000000 ] - [ 0.0010232200000000, 0.0001328800000000, -0.0002465800000000 ] - [ -0.0043780900000000, 0.0099329600000000, -0.0199574300000000 ] - [ 0.0006228700000000, 0.0005786200000000, 0.0005728800000000 ] - [ 0.0022152700000000, 0.0024900200000000, -0.0026846900000000 ] - [ -0.0001088500000000, 0.0008278500000000, -0.0014444300000000 ] - [ -0.0000886300000000, 0.0008596400000000, -0.0014576100000000 ] - [ 0.0000410700000000, 0.0010322400000000, -0.0014567300000000 ] - [ 0.0022115000000000, 0.0026731600000000, -0.0000824800000000 ] - [ -0.0001085000000000, 0.0009951200000000, -0.0013919700000000 ] - [ 0.0005171000000000, 0.0006343700000000, 0.0014477900000000 ] - [ 0.0002006300000000, 0.0010675000000000, 0.0014063500000000 ] - [ 0.0001375800000000, 0.0008539000000000, 0.0014020500000000 ] - [ 0.0000498900000000, 0.0009940100000000, 0.0014031300000000 ] - [ 0.0007637800000000, 0.0004638600000000, 0.0016006400000000 ] - [ 0.0002030900000000, 0.0010268800000000, 0.0014417100000000 ] - [ 0.0000291500000000, 0.0008119700000000, 0.0014717500000000 ] - [ 0.0001879600000000, 0.0011046900000000, 0.0014540700000000 ] - [ 0.0001705000000000, 0.0007090800000000, 0.0012360900000000 ] - [ 0.0006575500000000, 0.0015799800000000, 0.0010698400000000 ] - [ 0.0000472500000000, -0.0004644100000000, 0.0017917700000000 ] - [ 0.0009623000000000, 0.0023632200000000, 0.0014221400000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004699100000000, -0.0000050000000000, 0.0006667100000000 ] - [ 0.0003964800000000, 0.0000041800000000, 0.0007290800000000 ] - [ 0.0006239200000000, -0.0000185900000000, 0.0008338500000000 ] - [ 0.0005035300000000, 0.0000166100000000, 0.0007565000000000 ] - [ 0.0009892300000000, 0.0000090200000000, 0.0008587500000000 ] - [ 0.0008482900000000, 0.0000005000000000, 0.0008267300000000 ] - [ -0.0002162200000000, -0.0015413600000000, -0.0002977400000000 ] - [ -0.0000944200000000, 0.0007331200000000, -0.0006144800000000 ] - [ -0.0001882800000000, -0.0002920300000000, -0.0012981000000000 ] - [ -0.0001828500000000, 0.0002362900000000, -0.0010654500000000 ] - [ -0.0004928200000000, -0.0003355300000000, -0.0004807500000000 ] - [ -0.0002795400000000, 0.0002884300000000, -0.0005883700000000 ] - [ 0.0008048000000000, -0.0002608000000000, 0.0018622900000000 ] - [ -0.0001082200000000, 0.0001628400000000, 0.0010516400000000 ] - [ 0.0000015900000000, -0.0000692100000000, 0.0005628300000000 ] - [ -0.0001294700000000, 0.0000693000000000, 0.0006236400000000 ] - [ 0.0021690700000000, -0.0003194100000000, -0.0002215000000000 ] - [ -0.0001189400000000, 0.0001657100000000, 0.0006643300000000 ] - [ -0.0012524700000000, 0.0015193100000000, -0.0031964400000000 ] - [ -0.0005065700000000, 0.0006259300000000, 0.0001185300000000 ] - [ -0.0000582200000000, -0.0001625900000000, -0.0009562000000000 ] - [ -0.0000220400000000, 0.0001666800000000, -0.0009676600000000 ] - [ -0.0016844900000000, 0.0004514400000000, 0.0019523600000000 ] - [ -0.0008899300000000, 0.0019881900000000, -0.0016439600000000 ] - [ -0.0000419700000000, -0.0003833300000000, -0.0007158600000000 ] - [ -0.0003783300000000, 0.0003881500000000, -0.0006634800000000 ] - [ -0.0006436800000000, -0.0001306800000000, -0.0006898800000000 ] - [ -0.0006641600000000, 0.0001324400000000, -0.0006723800000000 ] - [ 0.0003232100000000, -0.0003812200000000, 0.0005569500000000 ] - [ -0.0003442600000000, 0.0003698100000000, -0.0003982500000000 ] - [ -0.0019122700000000, -0.0007753000000000, 0.0011353200000000 ] - [ -0.0012098100000000, 0.0007320100000000, 0.0009057900000000 ] - [ -0.0015986700000000, -0.0008924200000000, -0.0009042300000000 ] - [ -0.0011847600000000, 0.0007638600000000, 0.0009317800000000 ] - [ -0.1818665800000000, -0.1352416900000000, 0.0047580200000000 ] - [ -0.0023172200000000, 0.0029314200000000, 0.0017697600000000 ] - [ 0.0003396500000000, -0.0020940500000000, 0.0001195300000000 ] - [ 0.0014112700000000, 0.0033476100000000, -0.0003960100000000 ] - [ 0.0007370200000000, -0.0001946200000000, -0.0008415000000000 ] - [ 0.0009215000000000, 0.0002004100000000, -0.0006862100000000 ] - [ 0.0011817500000000, -0.0004951200000000, -0.0013737700000000 ] - [ 0.0017298400000000, 0.0004856700000000, -0.0023119100000000 ] - [ 0.0018953400000000, 0.0022932900000000, 0.0008100100000000 ] - [ 0.0010386400000000, -0.0006290500000000, 0.0007825300000000 ] - [ 0.0007057200000000, -0.0000629200000000, 0.0006746700000000 ] - [ 0.0008506000000000, 0.0000650000000000, 0.0006783600000000 ] - [ 0.0027389400000000, 0.0024001900000000, 0.0023421800000000 ] - [ 0.0010845600000000, -0.0002832000000000, 0.0009400800000000 ] - [ 0.1461700500000000, 0.1293077200000000, -0.0307841200000000 ] - [ -0.0003592600000000, -0.0027160800000000, -0.0015193900000000 ] - [ 0.0007279100000000, -0.0001742200000000, -0.0011835300000000 ] - [ -0.0000901100000000, -0.0013180800000000, -0.0014278300000000 ] - [ 0.0007264200000000, -0.0002642800000000, -0.0011437800000000 ] - [ -0.0000933000000000, -0.0014059100000000, -0.0012939100000000 ] - [ -0.0005451700000000, -0.0009668400000000, 0.0014341300000000 ] - [ -0.0004838500000000, -0.0012709300000000, 0.0013631700000000 ] - [ -0.0002282200000000, -0.0009699400000000, 0.0014284600000000 ] - [ -0.0002811900000000, -0.0011204600000000, 0.0014183400000000 ] - [ -0.0007756200000000, -0.0011349200000000, 0.0012298000000000 ] - [ -0.0005132300000000, -0.0013155400000000, 0.0013666800000000 ] - [ -0.0019306900000000, -0.0005073100000000, -0.0004620400000000 ] - [ -0.0012540700000000, 0.0003036900000000, -0.0002826900000000 ] - [ -0.0011827700000000, -0.0000010800000000, 0.0000032600000000 ] - [ -0.0011715500000000, -0.0000050400000000, -0.0001630900000000 ] - [ -0.0018405200000000, -0.0004673900000000, -0.0018326100000000 ] - [ -0.0012446400000000, 0.0000148900000000, -0.0004488500000000 ] - [ 0.0334780300000000, 0.0145454700000000, 0.0051637900000000 ] - [ 0.0017934400000000, -0.0015691800000000, -0.0016429300000000 ] - [ 0.0002211800000000, 0.0010780400000000, -0.0014616200000000 ] - [ 0.0003227200000000, 0.0004382900000000, -0.0011344100000000 ] - [ 0.0002195800000000, 0.0012222000000000, -0.0008024700000000 ] - [ 0.0003234300000000, 0.0004956400000000, -0.0016163500000000 ] - [ 0.0008549100000000, 0.0000944500000000, 0.0002032000000000 ] - [ 0.0009371800000000, -0.0000899100000000, 0.0001815800000000 ] - [ 0.0010294000000000, 0.0000587100000000, 0.0001687100000000 ] - [ 0.0010291200000000, -0.0000612000000000, 0.0001636100000000 ] - [ 0.0002452800000000, 0.0001165300000000, -0.0008313800000000 ] - [ 0.0008614600000000, -0.0001250200000000, -0.0000524900000000 ] - [ 0.0003277000000000, -0.0020639500000000, -0.0011540800000000 ] - [ 0.0000039300000000, -0.0002552900000000, -0.0012242500000000 ] - [ 0.0001873800000000, -0.0010388700000000, -0.0013888100000000 ] - [ 0.0001893600000000, -0.0010070000000000, -0.0013481400000000 ] - [ 0.0000053300000000, -0.0016867800000000, -0.0017982200000000 ] - [ 0.0003222200000000, -0.0004931500000000, -0.0016576000000000 ] - [ -0.0009010800000000, 0.0005210400000000, -0.0005808900000000 ] - [ -0.0013480400000000, -0.0006953400000000, -0.0002052700000000 ] - [ -0.0010914600000000, 0.0000517500000000, 0.0003901300000000 ] - [ -0.0011297700000000, -0.0000534700000000, 0.0003342500000000 ] - [ -0.0011096300000000, 0.0004243300000000, 0.0008206500000000 ] - [ -0.0015781100000000, -0.0005300400000000, 0.0016487900000000 ] - [ 0.0000478500000000, -0.0009407300000000, 0.0014122100000000 ] - [ 0.0000475200000000, -0.0010772900000000, 0.0013076100000000 ] - [ -0.0002459600000000, -0.0006655300000000, 0.0015804000000000 ] - [ -0.0002454500000000, -0.0010005700000000, 0.0017334700000000 ] - [ -0.0004524600000000, -0.0001486600000000, 0.0013024800000000 ] - [ -0.0004450100000000, -0.0026558700000000, 0.0011025900000000 ] - [ 0.0019498600000000, 0.0004491100000000, -0.0011436200000000 ] - [ 0.0013907900000000, -0.0002994000000000, -0.0003922100000000 ] - [ 0.0013186700000000, 0.0001494500000000, 0.0005164300000000 ] - [ 0.0012882200000000, -0.0001324200000000, -0.0003835000000000 ] - [ 0.0066295900000000, -0.0098053800000000, 0.0190426100000000 ] - [ 0.0016930700000000, -0.0005796100000000, -0.0012060400000000 ] - [ -0.0020609700000000, -0.0005302700000000, -0.0001322500000000 ] - [ 0.0002731700000000, 0.0011409300000000, -0.0013822300000000 ] - [ 0.0002497200000000, 0.0011064500000000, -0.0013691200000000 ] - [ 0.0001247500000000, 0.0009390700000000, -0.0013688700000000 ] - [ -0.0020656900000000, -0.0007234200000000, -0.0027535500000000 ] - [ 0.0002730800000000, 0.0009772900000000, -0.0014330200000000 ] - [ -0.0006802700000000, 0.0013354100000000, 0.0013777900000000 ] - [ -0.0003607100000000, 0.0008967800000000, 0.0014172500000000 ] - [ -0.0002987800000000, 0.0011148700000000, 0.0014231800000000 ] - [ -0.0002065800000000, 0.0009706800000000, 0.0014245400000000 ] - [ -0.0009275900000000, 0.0015065800000000, 0.0012234000000000 ] - [ -0.0003663700000000, 0.0009402700000000, 0.0013864400000000 ] - [ 0.0001306900000000, 0.0011584600000000, 0.0013514000000000 ] - [ -0.0000339500000000, 0.0008585700000000, 0.0013695800000000 ] - [ -0.0000168200000000, 0.0012534600000000, 0.0015922700000000 ] - [ -0.0005054400000000, 0.0003804300000000, 0.0017603700000000 ] - [ 0.0000939100000000, 0.0024255500000000, 0.0010332700000000 ] - [ -0.0008012800000000, -0.0003890100000000, 0.0014012600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000980000000000, 0.0000305700000000, 0.0008798400000000 ] - [ 0.0001115000000000, -0.0000304600000000, 0.0007573100000000 ] - [ -0.0000250000000000, 0.0000595300000000, 0.0007321900000000 ] - [ 0.0000317900000000, -0.0000578400000000, 0.0008526500000000 ] - [ 0.0000952500000000, 0.0001028500000000, 0.0006327800000000 ] - [ -0.0001872000000000, -0.0000953000000000, 0.0006927200000000 ] - [ -0.0018515500000000, 0.0038760300000000, -0.0010534300000000 ] - [ -0.0004672900000000, -0.0010896700000000, -0.0008792100000000 ] - [ -0.0002239300000000, 0.0004207000000000, -0.0005649600000000 ] - [ -0.0002836300000000, -0.0003709900000000, -0.0005912600000000 ] - [ 0.0000801100000000, 0.0004558400000000, -0.0007195300000000 ] - [ -0.0002079100000000, -0.0004179600000000, -0.0008325300000000 ] - [ -0.0006490000000000, 0.0008254200000000, 0.0001216100000000 ] - [ -0.0000744400000000, -0.0007170700000000, 0.0007266800000000 ] - [ -0.0002864900000000, 0.0001788800000000, 0.0009750500000000 ] - [ -0.0001514300000000, -0.0001794900000000, 0.0009032400000000 ] - [ -0.0021306900000000, 0.0007228700000000, 0.0013863300000000 ] - [ -0.0000772700000000, -0.0005725100000000, 0.0006288800000000 ] - [ 0.0000314000000000, 0.0001735500000000, -0.0000966100000000 ] - [ 0.0005255000000000, -0.0016539200000000, -0.0034318900000000 ] - [ 0.0002709500000000, 0.0001915400000000, -0.0005512200000000 ] - [ 0.0002697300000000, -0.0001928600000000, -0.0005423300000000 ] - [ 0.0007306100000000, 0.0014157600000000, -0.0017729300000000 ] - [ 0.0008240100000000, -0.0027791800000000, 0.0017671800000000 ] - [ -0.0011644900000000, 0.0007406200000000, -0.0009563400000000 ] - [ -0.0010971500000000, -0.0007599000000000, -0.0008579100000000 ] - [ -0.0009639400000000, 0.0002402600000000, -0.0007752200000000 ] - [ -0.0009962900000000, -0.0002397500000000, -0.0008281000000000 ] - [ -0.0013402900000000, 0.0006799800000000, -0.0011062700000000 ] - [ -0.0011660000000000, -0.0006793600000000, -0.0010730100000000 ] - [ -0.0004243800000000, 0.0015580900000000, 0.0008771000000000 ] - [ -0.0008353400000000, -0.0016402300000000, 0.0010543300000000 ] - [ -0.0004162700000000, 0.0017338900000000, 0.0025437500000000 ] - [ -0.0006597500000000, -0.0016604000000000, 0.0006816800000000 ] - [ 0.1203987700000000, 0.2134054000000000, -0.0192986800000000 ] - [ 0.0003536500000000, -0.0075551200000000, -0.0000110200000000 ] - [ 0.0060954600000000, 0.0017126700000000, -0.0028319900000000 ] - [ -0.0012361100000000, -0.0029112700000000, -0.0009065600000000 ] - [ 0.0011983200000000, 0.0001751900000000, -0.0003388900000000 ] - [ 0.0007702000000000, -0.0001935300000000, -0.0009931600000000 ] - [ 0.0013086000000000, 0.0005782700000000, -0.0012916600000000 ] - [ -0.0000134200000000, -0.0005531400000000, 0.0008074200000000 ] - [ -0.0003233700000000, -0.0009291400000000, 0.0007317700000000 ] - [ 0.0011396800000000, -0.0006606900000000, 0.0006715500000000 ] - [ 0.0010519300000000, 0.0001331100000000, 0.0009545800000000 ] - [ 0.0008706400000000, -0.0001338000000000, 0.0009279200000000 ] - [ -0.0006834500000000, -0.0007613200000000, -0.0004980200000000 ] - [ 0.0015616400000000, -0.0010095200000000, 0.0014075700000000 ] - [ -0.1380264500000000, -0.2551782000000000, 0.0325439400000000 ] - [ 0.0016481000000000, 0.0038949700000000, -0.0014268400000000 ] - [ -0.0007969800000000, -0.0021993900000000, -0.0018212700000000 ] - [ 0.0003382400000000, -0.0000479700000000, -0.0013093500000000 ] - [ -0.0008890400000000, -0.0022025500000000, -0.0014867800000000 ] - [ 0.0002531400000000, -0.0000512300000000, -0.0016645500000000 ] - [ -0.0001037100000000, -0.0013316800000000, 0.0013807600000000 ] - [ 0.0002111400000000, -0.0005525000000000, 0.0014804600000000 ] - [ -0.0000972000000000, -0.0011228100000000, 0.0013703000000000 ] - [ 0.0000552500000000, -0.0008262700000000, 0.0013869700000000 ] - [ 0.0000693600000000, -0.0013152600000000, 0.0014655200000000 ] - [ 0.0002463100000000, -0.0005399700000000, 0.0014472500000000 ] - [ -0.0004574900000000, 0.0001097000000000, -0.0000087900000000 ] - [ -0.0013316700000000, 0.0001177300000000, -0.0002330700000000 ] - [ -0.0011284700000000, -0.0000233300000000, -0.0005772900000000 ] - [ -0.0011549300000000, 0.0000291600000000, -0.0003481500000000 ] - [ -0.0006978300000000, 0.0001641400000000, 0.0007744800000000 ] - [ -0.0013593600000000, 0.0001999500000000, -0.0008615700000000 ] - [ 0.0138538600000000, 0.0367638800000000, -0.0047015400000000 ] - [ -0.0026320100000000, 0.0072959700000000, -0.0010951900000000 ] - [ 0.0001613500000000, 0.0002836200000000, -0.0013236800000000 ] - [ -0.0005708000000000, 0.0020536000000000, -0.0019746600000000 ] - [ 0.0000154900000000, 0.0002877500000000, -0.0021963500000000 ] - [ -0.0006277300000000, 0.0020528900000000, -0.0009274600000000 ] - [ 0.0012672700000000, -0.0001684800000000, 0.0004056900000000 ] - [ 0.0012462800000000, 0.0001666800000000, 0.0003319400000000 ] - [ 0.0011936300000000, -0.0000918000000000, 0.0002813700000000 ] - [ 0.0012111500000000, 0.0000934300000000, 0.0003375300000000 ] - [ 0.0012839500000000, -0.0002133300000000, 0.0005654600000000 ] - [ 0.0012992600000000, 0.0002130400000000, 0.0005429700000000 ] - [ 0.0005616400000000, -0.0004512100000000, -0.0016303400000000 ] - [ -0.0006177800000000, -0.0008260500000000, -0.0010643600000000 ] - [ 0.0000595500000000, -0.0009602500000000, -0.0014443000000000 ] - [ 0.0000275300000000, -0.0009647700000000, -0.0014892400000000 ] - [ 0.0007999700000000, -0.0008204700000000, -0.0010113300000000 ] - [ -0.0009935800000000, -0.0004552800000000, -0.0017047600000000 ] - [ -0.0035115300000000, 0.0001525900000000, 0.0013942100000000 ] - [ -0.0002726200000000, 0.0007006500000000, 0.0006399000000000 ] - [ -0.0012272800000000, -0.0000559000000000, 0.0000221400000000 ] - [ -0.0011511200000000, 0.0000559700000000, 0.0002892400000000 ] - [ -0.0015945600000000, -0.0004287500000000, 0.0008761000000000 ] - [ -0.0006187900000000, 0.0005151300000000, -0.0011378700000000 ] - [ -0.0000162100000000, -0.0009678900000000, 0.0012648000000000 ] - [ 0.0001198200000000, -0.0009665100000000, 0.0014960100000000 ] - [ 0.0000637200000000, -0.0010227700000000, 0.0014544400000000 ] - [ 0.0003973900000000, -0.0010213600000000, 0.0010653700000000 ] - [ -0.0015933800000000, -0.0000952000000000, 0.0015112800000000 ] - [ 0.0009116000000000, -0.0000952000000000, 0.0018124200000000 ] - [ 0.0008760700000000, -0.0010492200000000, -0.0000466200000000 ] - [ 0.0010385800000000, 0.0007085400000000, -0.0005415000000000 ] - [ 0.0010498900000000, -0.0002943400000000, -0.0012016800000000 ] - [ 0.0010384700000000, 0.0002935900000000, -0.0002325300000000 ] - [ 0.0049902300000000, -0.0010530400000000, -0.0104600200000000 ] - [ 0.0007518800000000, 0.0014216300000000, 0.0004685100000000 ] - [ 0.0017793300000000, 0.0012688800000000, -0.0021644900000000 ] - [ 0.0000877000000000, 0.0014918900000000, -0.0013210600000000 ] - [ -0.0000428700000000, 0.0008126900000000, -0.0014692200000000 ] - [ 0.0001306200000000, 0.0011112300000000, -0.0014643800000000 ] - [ 0.0015931500000000, 0.0012678800000000, -0.0006015800000000 ] - [ -0.0000771800000000, 0.0014937500000000, -0.0015081900000000 ] - [ 0.0002698100000000, 0.0005795500000000, 0.0015035700000000 ] - [ -0.0001637600000000, 0.0013187700000000, 0.0013538100000000 ] - [ 0.0000494900000000, 0.0008560900000000, 0.0013765900000000 ] - [ -0.0000902700000000, 0.0010901700000000, 0.0013809000000000 ] - [ 0.0004427400000000, 0.0006048600000000, 0.0014393500000000 ] - [ -0.0001251100000000, 0.0012490200000000, 0.0014724200000000 ] - [ -0.0000918200000000, 0.0007740300000000, 0.0013097100000000 ] - [ 0.0002013300000000, 0.0011751800000000, 0.0014449500000000 ] - [ -0.0001918300000000, 0.0003734900000000, 0.0014068900000000 ] - [ 0.0006783500000000, 0.0016951600000000, 0.0010681300000000 ] - [ -0.0013617800000000, -0.0016787200000000, 0.0017245900000000 ] - [ 0.0014608600000000, 0.0027678600000000, 0.0014486300000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002622700000000, -0.0000304600000000, 0.0006495700000000 ] - [ 0.0002492100000000, 0.0000293300000000, 0.0007714300000000 ] - [ 0.0003845500000000, -0.0000601500000000, 0.0007954600000000 ] - [ 0.0003287700000000, 0.0000582600000000, 0.0006749900000000 ] - [ 0.0002640200000000, -0.0001044200000000, 0.0008957900000000 ] - [ 0.0005459400000000, 0.0000961100000000, 0.0008365600000000 ] - [ 0.0014382300000000, -0.0038789000000000, -0.0004759000000000 ] - [ 0.0001120600000000, 0.0010920200000000, -0.0006487500000000 ] - [ -0.0001406100000000, -0.0004208800000000, -0.0009611100000000 ] - [ -0.0000754800000000, 0.0003709100000000, -0.0009375000000000 ] - [ -0.0004428400000000, -0.0004558800000000, -0.0008120400000000 ] - [ -0.0001511600000000, 0.0004184000000000, -0.0006963600000000 ] - [ 0.0002935500000000, -0.0008246800000000, 0.0014052500000000 ] - [ -0.0002871100000000, 0.0007178900000000, 0.0008007300000000 ] - [ -0.0000714300000000, -0.0001798400000000, 0.0005537500000000 ] - [ -0.0002086200000000, 0.0001805700000000, 0.0006254700000000 ] - [ 0.0017773500000000, -0.0007255100000000, 0.0001403500000000 ] - [ -0.0002840900000000, 0.0005736000000000, 0.0009008800000000 ] - [ 0.0003274800000000, -0.0002507100000000, -0.0013266800000000 ] - [ -0.0001636700000000, 0.0016601600000000, 0.0018868100000000 ] - [ 0.0000899400000000, -0.0001947300000000, -0.0009764500000000 ] - [ 0.0000905000000000, 0.0001960600000000, -0.0009862000000000 ] - [ -0.0003665500000000, -0.0014860500000000, 0.0001438900000000 ] - [ -0.0004644100000000, 0.0027879300000000, -0.0032803100000000 ] - [ -0.0006445700000000, -0.0007411200000000, -0.0006812100000000 ] - [ -0.0007132000000000, 0.0007615100000000, -0.0007765700000000 ] - [ -0.0008461600000000, -0.0002397900000000, -0.0008652500000000 ] - [ -0.0008160000000000, 0.0002417600000000, -0.0008114500000000 ] - [ -0.0004730700000000, -0.0006810600000000, -0.0005370300000000 ] - [ -0.0006420600000000, 0.0006822400000000, -0.0005661600000000 ] - [ -0.0014067600000000, -0.0015606900000000, 0.0007809900000000 ] - [ -0.0009716900000000, 0.0016421800000000, 0.0005811200000000 ] - [ -0.0013894600000000, -0.0017347800000000, -0.0009149700000000 ] - [ -0.0011493300000000, 0.0016655800000000, 0.0009578800000000 ] - [ -0.1138562800000000, -0.2033196500000000, 0.0188781900000000 ] - [ -0.0021685000000000, 0.0075555900000000, 0.0016555300000000 ] - [ -0.0043067400000000, -0.0017146100000000, 0.0011842000000000 ] - [ 0.0030302400000000, 0.0029127800000000, -0.0007271900000000 ] - [ 0.0006136000000000, -0.0001816000000000, -0.0013018900000000 ] - [ 0.0010444200000000, 0.0001974000000000, -0.0006462100000000 ] - [ 0.0005005700000000, -0.0005796700000000, -0.0003443200000000 ] - [ 0.0018279000000000, 0.0005571800000000, -0.0024496000000000 ] - [ 0.0021392700000000, 0.0009195700000000, 0.0008973400000000 ] - [ 0.0006730800000000, 0.0006716300000000, 0.0009659900000000 ] - [ 0.0007565300000000, -0.0001355600000000, 0.0006807900000000 ] - [ 0.0009353100000000, 0.0001361800000000, 0.0007091500000000 ] - [ 0.0024958000000000, 0.0007482000000000, 0.0021370300000000 ] - [ 0.0002466400000000, 0.0010195800000000, 0.0002266300000000 ] - [ 0.1289754300000000, 0.2419624900000000, -0.0333489400000000 ] - [ -0.0018062900000000, -0.0058628400000000, -0.0013984500000000 ] - [ 0.0006446300000000, 0.0002390500000000, -0.0010063500000000 ] - [ -0.0004997900000000, -0.0019218800000000, -0.0015153300000000 ] - [ 0.0007291900000000, 0.0002358000000000, -0.0013368200000000 ] - [ -0.0004182900000000, -0.0019251600000000, -0.0011596300000000 ] - [ -0.0000594600000000, -0.0006425000000000, 0.0014436100000000 ] - [ -0.0003673500000000, -0.0014124800000000, 0.0013440400000000 ] - [ -0.0000647200000000, -0.0008484100000000, 0.0014557800000000 ] - [ -0.0002146300000000, -0.0011453600000000, 0.0014393300000000 ] - [ -0.0002266800000000, -0.0006504700000000, 0.0013623800000000 ] - [ -0.0004109700000000, -0.0014354900000000, 0.0013788700000000 ] - [ -0.0018577500000000, -0.0001079400000000, -0.0006170100000000 ] - [ -0.0009816200000000, -0.0001199100000000, -0.0003983900000000 ] - [ -0.0011815400000000, 0.0000244500000000, -0.0000487700000000 ] - [ -0.0011572000000000, -0.0000297300000000, -0.0002857200000000 ] - [ -0.0016147500000000, -0.0001618900000000, -0.0014033500000000 ] - [ -0.0009503900000000, -0.0002016700000000, 0.0002393800000000 ] - [ -0.0134978600000000, -0.0333438000000000, 0.0018753000000000 ] - [ 0.0024663500000000, -0.0053479500000000, -0.0017288600000000 ] - [ -0.0003139000000000, 0.0016773100000000, -0.0015050100000000 ] - [ 0.0004075300000000, -0.0000832100000000, -0.0008479600000000 ] - [ -0.0001754700000000, 0.0016815800000000, -0.0006281400000000 ] - [ 0.0004665200000000, -0.0000843000000000, -0.0019002800000000 ] - [ 0.0010481700000000, 0.0001688600000000, 0.0002247000000000 ] - [ 0.0010667700000000, -0.0001672700000000, 0.0002884200000000 ] - [ 0.0011228300000000, 0.0000915900000000, 0.0003541500000000 ] - [ 0.0011035500000000, -0.0000932700000000, 0.0002918300000000 ] - [ 0.0010337500000000, 0.0002137500000000, 0.0000669400000000 ] - [ 0.0010161300000000, -0.0002133200000000, 0.0000907900000000 ] - [ -0.0004055600000000, -0.0015145600000000, -0.0011937200000000 ] - [ 0.0007813600000000, -0.0011491000000000, -0.0017631800000000 ] - [ 0.0001006200000000, -0.0010051900000000, -0.0013815300000000 ] - [ 0.0001389400000000, -0.0010106100000000, -0.0013349800000000 ] - [ -0.0006469200000000, -0.0011416900000000, -0.0018150100000000 ] - [ 0.0011576500000000, -0.0015192900000000, -0.0011186300000000 ] - [ 0.0012038300000000, -0.0001520500000000, -0.0007577100000000 ] - [ -0.0020358100000000, -0.0007000500000000, -0.0000113700000000 ] - [ -0.0010886400000000, 0.0000560900000000, 0.0006104700000000 ] - [ -0.0011639500000000, -0.0000577600000000, 0.0003386500000000 ] - [ -0.0007182400000000, 0.0004292500000000, -0.0002464900000000 ] - [ -0.0016964400000000, -0.0005160900000000, 0.0017714000000000 ] - [ 0.0001726900000000, -0.0009978600000000, 0.0015611700000000 ] - [ 0.0000353300000000, -0.0009990700000000, 0.0013306600000000 ] - [ 0.0000974400000000, -0.0009471100000000, 0.0013726400000000 ] - [ -0.0002381600000000, -0.0009475600000000, 0.0017614100000000 ] - [ 0.0017606200000000, -0.0018770400000000, 0.0013181000000000 ] - [ -0.0007483400000000, -0.0018772700000000, 0.0010133800000000 ] - [ 0.0014348500000000, 0.0010434600000000, -0.0006216800000000 ] - [ 0.0012751600000000, -0.0007094700000000, -0.0000901100000000 ] - [ 0.0012595300000000, 0.0002946400000000, 0.0005812500000000 ] - [ 0.0012747200000000, -0.0002935300000000, -0.0004027400000000 ] - [ -0.0026206300000000, 0.0009286400000000, 0.0098893000000000 ] - [ 0.0015665700000000, -0.0014225800000000, -0.0011095500000000 ] - [ -0.0016149200000000, 0.0007146600000000, -0.0006582500000000 ] - [ 0.0000672000000000, 0.0004686900000000, -0.0015058300000000 ] - [ 0.0002044700000000, 0.0011561100000000, -0.0013570100000000 ] - [ 0.0000346800000000, 0.0008612300000000, -0.0013606400000000 ] - [ -0.0014269300000000, 0.0007121600000000, -0.0022238800000000 ] - [ 0.0002339800000000, 0.0004709200000000, -0.0013176600000000 ] - [ -0.0004300900000000, 0.0013914000000000, 0.0013209100000000 ] - [ 0.0000081700000000, 0.0006448100000000, 0.0014703800000000 ] - [ -0.0002100000000000, 0.0011142400000000, 0.0014489700000000 ] - [ -0.0000653500000000, 0.0008753800000000, 0.0014469900000000 ] - [ -0.0005995700000000, 0.0013615600000000, 0.0013876300000000 ] - [ -0.0000354800000000, 0.0007198700000000, 0.0013547500000000 ] - [ 0.0002540400000000, 0.0012001800000000, 0.0015145500000000 ] - [ -0.0000467800000000, 0.0007876800000000, 0.0013799100000000 ] - [ 0.0003518400000000, 0.0015958400000000, 0.0014188500000000 ] - [ -0.0005248000000000, 0.0002660800000000, 0.0017616900000000 ] - [ 0.0015281400000000, 0.0036505600000000, 0.0011026500000000 ] - [ -0.0012948300000000, -0.0007935100000000, 0.0013751600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001766900000000, 0.0000119300000000, 0.0006185100000000 ] - [ 0.0001784300000000, -0.0000126300000000, 0.0006481000000000 ] - [ 0.0002209700000000, -0.0000248500000000, 0.0006752800000000 ] - [ 0.0002850300000000, 0.0000251200000000, 0.0006977100000000 ] - [ 0.0001673400000000, -0.0000146300000000, 0.0010020700000000 ] - [ 0.0002210600000000, 0.0000140000000000, 0.0009508200000000 ] - [ -0.0002467000000000, 0.0000097500000000, 0.0005837600000000 ] - [ -0.0001844200000000, 0.0000495100000000, -0.0003767600000000 ] - [ 0.0001542900000000, -0.0001087600000000, -0.0011116900000000 ] - [ -0.0000620200000000, 0.0000860500000000, -0.0009638400000000 ] - [ -0.0004356200000000, 0.0001185600000000, -0.0011051700000000 ] - [ -0.0002739900000000, -0.0000974700000000, -0.0009519600000000 ] - [ -0.0007354600000000, -0.0001537400000000, 0.0006649400000000 ] - [ -0.0002721400000000, 0.0001281500000000, 0.0008001600000000 ] - [ -0.0001681200000000, -0.0000195200000000, 0.0003938400000000 ] - [ -0.0001729400000000, 0.0000197300000000, 0.0004804500000000 ] - [ 0.0010792700000000, -0.0001939500000000, 0.0008437800000000 ] - [ -0.0000973400000000, 0.0000284700000000, 0.0010083400000000 ] - [ 0.0006664600000000, -0.0014652900000000, 0.0028601700000000 ] - [ 0.0001468400000000, -0.0004529200000000, -0.0006141900000000 ] - [ 0.0001557500000000, 0.0000189300000000, -0.0013398300000000 ] - [ 0.0001361400000000, -0.0000162900000000, -0.0012174300000000 ] - [ -0.0001765000000000, 0.0010608900000000, 0.0026589200000000 ] - [ -0.0002926900000000, 0.0007987400000000, -0.0005606300000000 ] - [ -0.0008156600000000, -0.0001265000000000, -0.0007796000000000 ] - [ -0.0008382300000000, 0.0001318100000000, -0.0007998300000000 ] - [ -0.0009728100000000, -0.0000092600000000, -0.0011054500000000 ] - [ -0.0009597300000000, 0.0000109700000000, -0.0010506900000000 ] - [ -0.0006823100000000, 0.0000419800000000, -0.0003783600000000 ] - [ -0.0008338200000000, -0.0000371500000000, -0.0005580000000000 ] - [ 0.0002620400000000, -0.0005864000000000, -0.0011317200000000 ] - [ -0.0010321400000000, 0.0006100500000000, 0.0005359500000000 ] - [ -0.0004380300000000, 0.0004178200000000, -0.0005647500000000 ] - [ -0.0004457900000000, -0.0005216400000000, 0.0003802800000000 ] - [ 0.0096712400000000, -0.0039401000000000, 0.0710451400000000 ] - [ -0.0013885000000000, 0.0002363200000000, 0.0016949400000000 ] - [ -0.0002632900000000, 0.0002564300000000, 0.0018270100000000 ] - [ 0.0006756500000000, 0.0000035700000000, 0.0001354300000000 ] - [ 0.0008010000000000, 0.0001960000000000, -0.0013253500000000 ] - [ 0.0009350500000000, -0.0001911300000000, -0.0011404700000000 ] - [ 0.0013899200000000, -0.0002804600000000, -0.0018194900000000 ] - [ 0.0013855300000000, 0.0002853300000000, -0.0017659400000000 ] - [ 0.0017041700000000, 0.0008725400000000, 0.0016743300000000 ] - [ 0.0012056700000000, -0.0003794500000000, 0.0011750200000000 ] - [ 0.0007385800000000, 0.0000162000000000, 0.0003883000000000 ] - [ 0.0007987100000000, -0.0000157000000000, 0.0005415400000000 ] - [ 0.0003096900000000, -0.0009507400000000, 0.0004981300000000 ] - [ 0.0007886900000000, 0.0002172100000000, 0.0007944300000000 ] - [ 0.0299450700000000, 0.0323937500000000, -0.0682435700000000 ] - [ 0.0000220800000000, -0.0010119800000000, -0.0016262700000000 ] - [ -0.0003482900000000, -0.0010566200000000, -0.0008143200000000 ] - [ -0.0001973800000000, -0.0012379700000000, -0.0013060000000000 ] - [ -0.0003081900000000, -0.0013888500000000, -0.0008155800000000 ] - [ -0.0000701200000000, -0.0008870300000000, -0.0013020000000000 ] - [ -0.0000604000000000, -0.0009539200000000, 0.0014030800000000 ] - [ -0.0001289600000000, -0.0010522000000000, 0.0013941400000000 ] - [ -0.0000648700000000, -0.0009412400000000, 0.0015262100000000 ] - [ -0.0000751700000000, -0.0009599300000000, 0.0015080800000000 ] - [ -0.0002626000000000, -0.0010341800000000, 0.0012820000000000 ] - [ -0.0001302100000000, -0.0010222200000000, 0.0013340800000000 ] - [ -0.0014102400000000, -0.0001054400000000, -0.0011437300000000 ] - [ -0.0012666800000000, 0.0000640300000000, -0.0006714900000000 ] - [ -0.0011464000000000, -0.0000134600000000, 0.0000682500000000 ] - [ -0.0011437500000000, 0.0000120600000000, -0.0000702600000000 ] - [ -0.0009040600000000, 0.0001883800000000, 0.0002122500000000 ] - [ -0.0011081200000000, -0.0000392900000000, -0.0002176900000000 ] - [ -0.0066502700000000, 0.0042130500000000, -0.0124443800000000 ] - [ 0.0001615900000000, 0.0006469200000000, -0.0021557600000000 ] - [ -0.0006952400000000, 0.0017742100000000, -0.0010381300000000 ] - [ 0.0001254600000000, 0.0004934700000000, -0.0009996100000000 ] - [ -0.0000344800000000, 0.0008970300000000, -0.0010353500000000 ] - [ -0.0003584600000000, 0.0015447100000000, -0.0010024100000000 ] - [ 0.0010842500000000, 0.0000308000000000, 0.0003397700000000 ] - [ 0.0011104800000000, -0.0000301200000000, 0.0003440500000000 ] - [ 0.0011975700000000, -0.0000083300000000, 0.0005472700000000 ] - [ 0.0011859300000000, 0.0000093300000000, 0.0004984600000000 ] - [ 0.0010506200000000, -0.0000026200000000, -0.0001006000000000 ] - [ 0.0011315800000000, -0.0000013500000000, 0.0000560000000000 ] - [ -0.0001636000000000, -0.0012797100000000, -0.0015092400000000 ] - [ -0.0003043000000000, -0.0005781100000000, -0.0014617800000000 ] - [ 0.0001453900000000, -0.0010606300000000, -0.0012481500000000 ] - [ 0.0001069400000000, -0.0010169800000000, -0.0012472200000000 ] - [ 0.0002647700000000, -0.0006342700000000, -0.0014599300000000 ] - [ 0.0003419600000000, -0.0012016800000000, -0.0015080800000000 ] - [ 0.0000276300000000, -0.0005074900000000, -0.0011420200000000 ] - [ -0.0010073800000000, 0.0001297700000000, -0.0002893700000000 ] - [ -0.0011307400000000, -0.0000287100000000, 0.0007615300000000 ] - [ -0.0011523200000000, 0.0000272100000000, 0.0006513200000000 ] - [ -0.0016030600000000, 0.0002196100000000, 0.0010327500000000 ] - [ -0.0014374800000000, -0.0003947600000000, 0.0010603900000000 ] - [ 0.0001837800000000, -0.0010656200000000, 0.0015513100000000 ] - [ 0.0000769200000000, -0.0008327500000000, 0.0015511700000000 ] - [ -0.0002397900000000, -0.0006357700000000, 0.0016302700000000 ] - [ -0.0000868700000000, -0.0010235900000000, 0.0016303000000000 ] - [ 0.0003915600000000, -0.0013840600000000, 0.0009148600000000 ] - [ 0.0001856400000000, -0.0010804800000000, 0.0009178800000000 ] - [ 0.0014607900000000, 0.0007129600000000, 0.0020904200000000 ] - [ 0.0012390400000000, -0.0002545700000000, -0.0001645000000000 ] - [ 0.0009908300000000, -0.0000714900000000, 0.0007577200000000 ] - [ 0.0010216000000000, 0.0000776200000000, 0.0001970600000000 ] - [ -0.0339429100000000, -0.0325153800000000, -0.0029616600000000 ] - [ 0.0012640500000000, 0.0000903600000000, -0.0010900800000000 ] - [ -0.0012622300000000, 0.0001705400000000, -0.0012788200000000 ] - [ 0.0000591100000000, 0.0010754100000000, -0.0014772300000000 ] - [ 0.0001251500000000, 0.0010399000000000, -0.0012058300000000 ] - [ 0.0001267600000000, 0.0010373400000000, -0.0012896900000000 ] - [ 0.0013536300000000, 0.0017346500000000, -0.0012833900000000 ] - [ 0.0001131000000000, 0.0008904300000000, -0.0014742700000000 ] - [ -0.0001164700000000, 0.0010776300000000, 0.0013886300000000 ] - [ -0.0000728000000000, 0.0009221100000000, 0.0014092400000000 ] - [ -0.0000695800000000, 0.0009485800000000, 0.0015198300000000 ] - [ -0.0000668000000000, 0.0009488600000000, 0.0015144000000000 ] - [ -0.0002691600000000, 0.0010109600000000, 0.0013033800000000 ] - [ -0.0001076400000000, 0.0010413400000000, 0.0013146900000000 ] - [ 0.0001413700000000, 0.0008830800000000, 0.0015965300000000 ] - [ 0.0001197000000000, 0.0010140900000000, 0.0015054400000000 ] - [ -0.0000993300000000, 0.0009774100000000, 0.0016650600000000 ] - [ -0.0002702400000000, 0.0006319700000000, 0.0016486900000000 ] - [ 0.0004600900000000, 0.0012993000000000, 0.0008093000000000 ] - [ 0.0000862000000000, 0.0010164700000000, 0.0012264300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001847600000000, -0.0000113100000000, 0.0009111900000000 ] - [ 0.0001832700000000, 0.0000111000000000, 0.0008816000000000 ] - [ 0.0001407000000000, 0.0000247500000000, 0.0008525800000000 ] - [ 0.0000767400000000, -0.0000250200000000, 0.0008296500000000 ] - [ 0.0001964400000000, 0.0000139300000000, 0.0005279500000000 ] - [ 0.0001426700000000, -0.0000138900000000, 0.0005793800000000 ] - [ -0.0000987900000000, -0.0000411300000000, -0.0021051500000000 ] - [ -0.0001755000000000, -0.0000408900000000, -0.0011488100000000 ] - [ -0.0005126300000000, 0.0001057200000000, -0.0004182300000000 ] - [ -0.0002975100000000, -0.0000837600000000, -0.0005649000000000 ] - [ 0.0000733900000000, -0.0001211600000000, -0.0004246000000000 ] - [ -0.0000863300000000, 0.0001001400000000, -0.0005774900000000 ] - [ 0.0003803700000000, 0.0001486500000000, 0.0008735500000000 ] - [ -0.0000878900000000, -0.0001236700000000, 0.0007321800000000 ] - [ -0.0001908500000000, 0.0000179000000000, 0.0011331100000000 ] - [ -0.0001867700000000, -0.0000178200000000, 0.0010473400000000 ] - [ -0.0014268200000000, 0.0001908200000000, 0.0006789200000000 ] - [ -0.0002615300000000, -0.0000254900000000, 0.0005190800000000 ] - [ -0.0003035100000000, 0.0013382900000000, -0.0042455000000000 ] - [ 0.0002095600000000, 0.0004625600000000, -0.0008887600000000 ] - [ 0.0002042300000000, -0.0000191700000000, -0.0001912600000000 ] - [ 0.0002233500000000, 0.0000168900000000, -0.0003140200000000 ] - [ 0.0005373800000000, -0.0012037100000000, -0.0043376300000000 ] - [ 0.0006504700000000, -0.0007798600000000, -0.0009891800000000 ] - [ -0.0009897000000000, 0.0001223600000000, -0.0008535400000000 ] - [ -0.0009697300000000, -0.0001261300000000, -0.0008312300000000 ] - [ -0.0008385300000000, 0.0000086400000000, -0.0005333700000000 ] - [ -0.0008534900000000, -0.0000075700000000, -0.0005875400000000 ] - [ -0.0011269000000000, -0.0000461200000000, -0.0012554700000000 ] - [ -0.0009749700000000, 0.0000433000000000, -0.0010775900000000 ] - [ -0.0020614200000000, 0.0005745300000000, 0.0027568100000000 ] - [ -0.0007825500000000, -0.0005983400000000, 0.0011034100000000 ] - [ -0.0013721000000000, -0.0004283100000000, 0.0021857000000000 ] - [ -0.0013647500000000, 0.0005342800000000, 0.0012540700000000 ] - [ -0.0123414700000000, 0.0028458200000000, -0.0691395800000000 ] - [ -0.0004283000000000, -0.0001904300000000, -0.0000534100000000 ] - [ 0.0020546100000000, -0.0002640800000000, -0.0034385200000000 ] - [ 0.0011531000000000, 0.0000120400000000, -0.0017759100000000 ] - [ 0.0010091100000000, -0.0001972800000000, -0.0003144700000000 ] - [ 0.0008796100000000, 0.0001905600000000, -0.0004944400000000 ] - [ 0.0004240700000000, 0.0002800700000000, 0.0001797600000000 ] - [ 0.0004363500000000, -0.0002818000000000, 0.0001166800000000 ] - [ 0.0001177900000000, -0.0008626200000000, -0.0000374800000000 ] - [ 0.0006068700000000, 0.0003800700000000, 0.0004665600000000 ] - [ 0.0010708900000000, -0.0000159800000000, 0.0012455200000000 ] - [ 0.0010103800000000, 0.0000156200000000, 0.0010936500000000 ] - [ 0.0015057800000000, 0.0009537700000000, 0.0011450400000000 ] - [ 0.0010159000000000, -0.0002130400000000, 0.0008344600000000 ] - [ -0.0300032600000000, -0.0334500400000000, 0.0654649500000000 ] - [ -0.0001932400000000, -0.0009854500000000, -0.0011982800000000 ] - [ 0.0001893200000000, -0.0009082900000000, -0.0020080300000000 ] - [ 0.0000365100000000, -0.0007338600000000, -0.0015215100000000 ] - [ 0.0001529900000000, -0.0005734300000000, -0.0020100300000000 ] - [ -0.0000968600000000, -0.0010930200000000, -0.0015181600000000 ] - [ -0.0001055500000000, -0.0010188000000000, 0.0014218100000000 ] - [ -0.0000313600000000, -0.0009158700000000, 0.0014297700000000 ] - [ -0.0000974200000000, -0.0010282800000000, 0.0013011100000000 ] - [ -0.0000862600000000, -0.0010124600000000, 0.0013193100000000 ] - [ 0.0001023300000000, -0.0009315700000000, 0.0015456100000000 ] - [ -0.0000373600000000, -0.0009543200000000, 0.0014933700000000 ] - [ -0.0009083500000000, 0.0001029900000000, 0.0005129000000000 ] - [ -0.0010447400000000, -0.0000630300000000, 0.0000385500000000 ] - [ -0.0011638900000000, 0.0000140000000000, -0.0006911500000000 ] - [ -0.0011681000000000, -0.0000119000000000, -0.0005613400000000 ] - [ -0.0014105900000000, -0.0001885900000000, -0.0008462300000000 ] - [ -0.0012000300000000, 0.0000383800000000, -0.0003993200000000 ] - [ 0.0065133500000000, -0.0023613200000000, 0.0096660400000000 ] - [ -0.0002999500000000, 0.0012838400000000, -0.0006746500000000 ] - [ 0.0005274500000000, 0.0002064900000000, -0.0017874000000000 ] - [ -0.0002835800000000, 0.0014682100000000, -0.0018217100000000 ] - [ -0.0001269500000000, 0.0010776600000000, -0.0017853400000000 ] - [ 0.0002001700000000, 0.0004186400000000, -0.0018249700000000 ] - [ 0.0012280800000000, -0.0000291400000000, 0.0002869000000000 ] - [ 0.0012010300000000, 0.0000284500000000, 0.0002746300000000 ] - [ 0.0011175300000000, 0.0000088400000000, 0.0000874100000000 ] - [ 0.0011280500000000, -0.0000096400000000, 0.0001307900000000 ] - [ 0.0012609300000000, 0.0000044600000000, 0.0007259000000000 ] - [ 0.0011820500000000, -0.0000002100000000, 0.0005756500000000 ] - [ 0.0003227100000000, -0.0006951600000000, -0.0013149300000000 ] - [ 0.0004670700000000, -0.0013841700000000, -0.0013672600000000 ] - [ 0.0000165100000000, -0.0009065600000000, -0.0015765200000000 ] - [ 0.0000584200000000, -0.0009553700000000, -0.0015755800000000 ] - [ -0.0001071300000000, -0.0013340200000000, -0.0013659700000000 ] - [ -0.0001741600000000, -0.0007650300000000, -0.0013144500000000 ] - [ -0.0023258600000000, 0.0005022900000000, 0.0017561100000000 ] - [ -0.0013139000000000, -0.0001352700000000, 0.0009166900000000 ] - [ -0.0011831900000000, 0.0000280900000000, -0.0001282500000000 ] - [ -0.0011613900000000, -0.0000280000000000, -0.0000244100000000 ] - [ -0.0007098000000000, -0.0002184800000000, -0.0003987400000000 ] - [ -0.0008804600000000, 0.0003948600000000, -0.0004193000000000 ] - [ -0.0000254100000000, -0.0009019100000000, 0.0012750400000000 ] - [ 0.0000781900000000, -0.0011296700000000, 0.0012752000000000 ] - [ 0.0003999700000000, -0.0013329500000000, 0.0011993100000000 ] - [ 0.0002437900000000, -0.0009417500000000, 0.0011995300000000 ] - [ -0.0002289800000000, -0.0005853000000000, 0.0019073800000000 ] - [ -0.0000336900000000, -0.0008882400000000, 0.0019100300000000 ] - [ 0.0008590300000000, -0.0006972600000000, -0.0026910600000000 ] - [ 0.0010759800000000, 0.0002487600000000, -0.0004709600000000 ] - [ 0.0013182500000000, 0.0000738000000000, -0.0013678500000000 ] - [ 0.0012904000000000, -0.0000789700000000, -0.0008269800000000 ] - [ 0.0369381700000000, 0.0331102400000000, 0.0018955900000000 ] - [ 0.0010529300000000, -0.0000989300000000, 0.0004550600000000 ] - [ 0.0014104200000000, 0.0017944900000000, -0.0015403000000000 ] - [ 0.0001017800000000, 0.0008872800000000, -0.0013513000000000 ] - [ 0.0000361000000000, 0.0009278400000000, -0.0016188900000000 ] - [ 0.0000391300000000, 0.0009349500000000, -0.0015343300000000 ] - [ -0.0011992100000000, 0.0002282100000000, -0.0015455400000000 ] - [ 0.0000510300000000, 0.0010761300000000, -0.0013489200000000 ] - [ -0.0000478000000000, 0.0008958800000000, 0.0014356400000000 ] - [ -0.0000850300000000, 0.0010402000000000, 0.0014150000000000 ] - [ -0.0000919700000000, 0.0010217400000000, 0.0013068400000000 ] - [ -0.0000892200000000, 0.0010155700000000, 0.0013145100000000 ] - [ 0.0001077200000000, 0.0009591400000000, 0.0015235900000000 ] - [ -0.0000534000000000, 0.0009246500000000, 0.0015133300000000 ] - [ 0.0000224300000000, 0.0010892800000000, 0.0012289500000000 ] - [ 0.0000361000000000, 0.0009501100000000, 0.0013185500000000 ] - [ 0.0002572600000000, 0.0009896200000000, 0.0011628800000000 ] - [ 0.0004211300000000, 0.0013261200000000, 0.0011835900000000 ] - [ -0.0002981800000000, 0.0006776000000000, 0.0020140000000000 ] - [ 0.0000662100000000, 0.0009442000000000, 0.0015980200000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000105900000000, 0.0000000000000000, 0.0014393300000000 ] - [ 0.0002230800000000, 0.0000000000000000, 0.0009945200000000 ] - [ 0.0001940900000000, 0.0000000000000000, 0.0004825300000000 ] - [ 0.0002074900000000, 0.0000000000000000, 0.0005685600000000 ] - [ 0.0043174700000000, 0.0000000000000000, 0.0009731100000000 ] - [ 0.0002167900000000, 0.0000000000000000, 0.0007670500000000 ] - [ 0.0009182100000000, -0.0005983000000000, 0.0000407700000000 ] - [ 0.0009182100000000, 0.0005983000000000, 0.0000407700000000 ] - [ 0.0003138500000000, -0.0006501700000000, -0.0016318100000000 ] - [ 0.0003138500000000, 0.0006501700000000, -0.0016318100000000 ] - [ -0.0000298800000000, 0.0000121300000000, -0.0008721400000000 ] - [ -0.0000298800000000, -0.0000121300000000, -0.0008721400000000 ] - [ -0.0006881700000000, 0.0001279200000000, 0.0009083300000000 ] - [ -0.0006881700000000, -0.0001279200000000, 0.0009083300000000 ] - [ -0.0003201700000000, 0.0000158900000000, 0.0007373800000000 ] - [ -0.0003201700000000, -0.0000158900000000, 0.0007373800000000 ] - [ -0.0005410200000000, 0.0000931500000000, 0.0006791100000000 ] - [ -0.0005410200000000, -0.0000931500000000, 0.0006791100000000 ] - [ -0.0015682200000000, 0.0000000000000000, -0.0007964600000000 ] - [ 0.0000065400000000, 0.0000000000000000, -0.0007028800000000 ] - [ 0.0000511700000000, 0.0000000000000000, -0.0010074700000000 ] - [ 0.0001008600000000, 0.0000000000000000, -0.0009176700000000 ] - [ -0.0000220800000000, 0.0000000000000000, -0.0004161300000000 ] - [ 0.0001596500000000, 0.0000000000000000, -0.0006471300000000 ] - [ 0.0007567700000000, 0.0030567600000000, 0.0010946000000000 ] - [ 0.0007567700000000, -0.0030567600000000, 0.0010946000000000 ] - [ -0.0007602700000000, 0.0000625100000000, -0.0007995200000000 ] - [ -0.0007602700000000, -0.0000625100000000, -0.0007995200000000 ] - [ -0.0011860900000000, 0.0007196200000000, -0.0018074900000000 ] - [ -0.0011860900000000, -0.0007196200000000, -0.0018074900000000 ] - [ -0.0014145400000000, -0.0005749300000000, 0.0010521500000000 ] - [ -0.0014145400000000, 0.0005749300000000, 0.0010521500000000 ] - [ -0.0009753100000000, -0.0000205600000000, 0.0008145800000000 ] - [ -0.0009753100000000, 0.0000205600000000, 0.0008145800000000 ] - [ -0.0015928000000000, -0.0006962200000000, 0.0014326800000000 ] - [ -0.0015928000000000, 0.0006962200000000, 0.0014326800000000 ] - [ -0.0003095500000000, 0.0000000000000000, 0.0000469400000000 ] - [ 0.0004190600000000, 0.0000000000000000, -0.0005042900000000 ] - [ 0.0003897500000000, 0.0000000000000000, -0.0005751900000000 ] - [ 0.0005362400000000, 0.0000000000000000, -0.0006529500000000 ] - [ 0.0007239500000000, 0.0000000000000000, -0.0007665100000000 ] - [ 0.0007124700000000, 0.0000000000000000, -0.0007303700000000 ] - [ 0.0840361200000000, 0.0000000000000000, 0.0191257200000000 ] - [ 0.0020980700000000, 0.0000000000000000, 0.0014768900000000 ] - [ 0.0011500200000000, 0.0000000000000000, 0.0005544500000000 ] - [ 0.0011607800000000, 0.0000000000000000, 0.0008407900000000 ] - [ 0.0027980100000000, 0.0000000000000000, 0.0003738900000000 ] - [ 0.0013641800000000, 0.0000000000000000, 0.0009782500000000 ] - [ 0.0006919200000000, -0.0002840200000000, -0.0016615900000000 ] - [ 0.0000175100000000, -0.0011580200000000, -0.0015235300000000 ] - [ 0.0005970000000000, -0.0005288600000000, -0.0011621000000000 ] - [ 0.0000081500000000, -0.0011863100000000, -0.0013680000000000 ] - [ -0.0000518800000000, -0.0009564100000000, -0.0014049900000000 ] - [ -0.0000646100000000, -0.0009831100000000, -0.0014011300000000 ] - [ -0.0003412200000000, -0.0033266800000000, 0.0002446400000000 ] - [ 0.0001105100000000, -0.0001050100000000, 0.0012602600000000 ] - [ -0.0001463700000000, -0.0010533700000000, 0.0013865400000000 ] - [ -0.0001073500000000, -0.0009776200000000, 0.0014081900000000 ] - [ -0.0001288600000000, -0.0014182800000000, 0.0018577000000000 ] - [ 0.0003367300000000, -0.0004493400000000, 0.0016901700000000 ] - [ -0.0812186500000000, 0.0000000000000000, -0.0899175000000000 ] - [ -0.0016424900000000, 0.0000000000000000, -0.0009377000000000 ] - [ -0.0016319300000000, 0.0000000000000000, -0.0001388300000000 ] - [ -0.0013507700000000, 0.0000000000000000, -0.0003389400000000 ] - [ -0.0016292200000000, 0.0000000000000000, -0.0000972000000000 ] - [ -0.0013497900000000, 0.0000000000000000, -0.0004396100000000 ] - [ 0.0000175100000000, 0.0011580200000000, -0.0015235300000000 ] - [ 0.0006919200000000, 0.0002840200000000, -0.0016615900000000 ] - [ 0.0000081500000000, 0.0011863100000000, -0.0013680000000000 ] - [ 0.0005970000000000, 0.0005288600000000, -0.0011621000000000 ] - [ -0.0000646100000000, 0.0009831100000000, -0.0014011300000000 ] - [ -0.0000518800000000, 0.0009564100000000, -0.0014049900000000 ] - [ 0.0004111500000000, -0.0002642200000000, -0.0010203000000000 ] - [ 0.0004111500000000, 0.0002642200000000, -0.0010203000000000 ] - [ 0.0010648500000000, -0.0000173700000000, 0.0003811900000000 ] - [ 0.0010648500000000, 0.0000173700000000, 0.0003811900000000 ] - [ 0.0011258300000000, -0.0006960900000000, 0.0013094600000000 ] - [ 0.0011258300000000, 0.0006960900000000, 0.0013094600000000 ] - [ -0.0054493500000000, -0.0049363500000000, 0.0342752200000000 ] - [ -0.0004523200000000, -0.0005774800000000, -0.0015182300000000 ] - [ -0.0000852600000000, -0.0008754700000000, -0.0012519300000000 ] - [ -0.0000490700000000, -0.0008680800000000, -0.0012791900000000 ] - [ -0.0007078000000000, -0.0007044700000000, -0.0017142000000000 ] - [ -0.0001534400000000, -0.0008635900000000, -0.0014943400000000 ] - [ -0.0006296600000000, 0.0000000000000000, -0.0004324400000000 ] - [ -0.0009160600000000, 0.0000000000000000, 0.0000294600000000 ] - [ -0.0009517200000000, 0.0000000000000000, 0.0001226100000000 ] - [ -0.0009967300000000, 0.0000000000000000, 0.0001734800000000 ] - [ -0.0010043200000000, 0.0000000000000000, 0.0002834800000000 ] - [ -0.0010385200000000, 0.0000000000000000, 0.0002300100000000 ] - [ 0.0003796100000000, -0.0010931300000000, 0.0013408000000000 ] - [ 0.0002946400000000, -0.0010706200000000, 0.0013677500000000 ] - [ 0.0002057500000000, -0.0010181400000000, 0.0014532600000000 ] - [ 0.0002047500000000, -0.0010353500000000, 0.0014426100000000 ] - [ 0.0009796300000000, -0.0011069600000000, 0.0013091000000000 ] - [ 0.0003736600000000, -0.0011246100000000, 0.0013881400000000 ] - [ 0.0014598500000000, 0.0001123100000000, -0.0005496800000000 ] - [ 0.0014598500000000, -0.0001123100000000, -0.0005496800000000 ] - [ 0.0012265800000000, 0.0000061400000000, -0.0002595100000000 ] - [ 0.0012265800000000, -0.0000061400000000, -0.0002595100000000 ] - [ 0.0014604700000000, 0.0001058600000000, -0.0008758500000000 ] - [ 0.0014604700000000, -0.0001058600000000, -0.0008758500000000 ] - [ -0.0054493500000000, 0.0049363500000000, 0.0342752200000000 ] - [ -0.0004523200000000, 0.0005774800000000, -0.0015182300000000 ] - [ -0.0000852600000000, 0.0008754700000000, -0.0012519300000000 ] - [ -0.0000490700000000, 0.0008680800000000, -0.0012791900000000 ] - [ -0.0007078000000000, 0.0007044700000000, -0.0017142000000000 ] - [ -0.0001534400000000, 0.0008635900000000, -0.0014943400000000 ] - [ 0.0001105100000000, 0.0001050100000000, 0.0012602600000000 ] - [ -0.0003412200000000, 0.0033266800000000, 0.0002446400000000 ] - [ -0.0001073500000000, 0.0009776200000000, 0.0014081900000000 ] - [ -0.0001463700000000, 0.0010533700000000, 0.0013865400000000 ] - [ 0.0003367300000000, 0.0004493400000000, 0.0016901700000000 ] - [ -0.0001288600000000, 0.0014182800000000, 0.0018577000000000 ] - [ 0.0003796100000000, 0.0010931300000000, 0.0013408000000000 ] - [ 0.0002946400000000, 0.0010706200000000, 0.0013677500000000 ] - [ 0.0002057500000000, 0.0010181400000000, 0.0014532600000000 ] - [ 0.0002047500000000, 0.0010353500000000, 0.0014426100000000 ] - [ 0.0009796300000000, 0.0011069600000000, 0.0013091000000000 ] - [ 0.0003736600000000, 0.0011246100000000, 0.0013881400000000 ]- atom: 61 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003406200000000, 0.0000000000000000, 0.0000884500000000 ] - [ 0.0001373800000000, 0.0000000000000000, 0.0005325500000000 ] - [ 0.0001675300000000, 0.0000000000000000, 0.0010507000000000 ] - [ 0.0001534000000000, 0.0000000000000000, 0.0009624200000000 ] - [ -0.0042452200000000, 0.0000000000000000, 0.0004644500000000 ] - [ 0.0001436600000000, 0.0000000000000000, 0.0007594300000000 ] - [ -0.0012914400000000, 0.0005991600000000, -0.0015845700000000 ] - [ -0.0012914400000000, -0.0005991600000000, -0.0015845700000000 ] - [ -0.0006783700000000, 0.0006652300000000, 0.0001172400000000 ] - [ -0.0006783700000000, -0.0006652300000000, 0.0001172400000000 ] - [ -0.0003332100000000, -0.0000131700000000, -0.0006525300000000 ] - [ -0.0003332100000000, 0.0000131700000000, -0.0006525300000000 ] - [ 0.0003332300000000, -0.0001291100000000, 0.0006180500000000 ] - [ 0.0003332300000000, 0.0001291100000000, 0.0006180500000000 ] - [ -0.0000381800000000, -0.0000166300000000, 0.0007920200000000 ] - [ -0.0000381800000000, 0.0000166300000000, 0.0007920200000000 ] - [ 0.0001857200000000, -0.0000946200000000, 0.0008496700000000 ] - [ 0.0001857200000000, 0.0000946200000000, 0.0008496700000000 ] - [ 0.0019540300000000, 0.0000000000000000, -0.0007393900000000 ] - [ 0.0003557400000000, 0.0000000000000000, -0.0008268300000000 ] - [ 0.0003120400000000, 0.0000000000000000, -0.0005166700000000 ] - [ 0.0002597200000000, 0.0000000000000000, -0.0006088000000000 ] - [ 0.0003794200000000, 0.0000000000000000, -0.0011128100000000 ] - [ 0.0002002500000000, 0.0000000000000000, -0.0008822500000000 ] - [ -0.0025934100000000, -0.0030861000000000, -0.0027570200000000 ] - [ -0.0025934100000000, 0.0030861000000000, -0.0027570200000000 ] - [ -0.0010533800000000, -0.0000616500000000, -0.0008342500000000 ] - [ -0.0010533800000000, 0.0000616500000000, -0.0008342500000000 ] - [ -0.0006208900000000, -0.0007342000000000, 0.0001828100000000 ] - [ -0.0006208900000000, 0.0007342000000000, 0.0001828100000000 ] - [ -0.0003925400000000, 0.0005851100000000, 0.0005817300000000 ] - [ -0.0003925400000000, -0.0005851100000000, 0.0005817300000000 ] - [ -0.0008363000000000, 0.0000182000000000, 0.0008199500000000 ] - [ -0.0008363000000000, -0.0000182000000000, 0.0008199500000000 ] - [ -0.0002124600000000, 0.0006998800000000, 0.0001963000000000 ] - [ -0.0002124600000000, -0.0006998800000000, 0.0001963000000000 ] - [ 0.0021384100000000, 0.0000000000000000, -0.0016952900000000 ] - [ 0.0013982500000000, 0.0000000000000000, -0.0011362800000000 ] - [ 0.0014291100000000, 0.0000000000000000, -0.0010631400000000 ] - [ 0.0012838100000000, 0.0000000000000000, -0.0009843700000000 ] - [ 0.0010927600000000, 0.0000000000000000, -0.0008712600000000 ] - [ 0.0011066100000000, 0.0000000000000000, -0.0009086600000000 ] - [ -0.0824595300000000, 0.0000000000000000, -0.0174943200000000 ] - [ -0.0002971100000000, 0.0000000000000000, 0.0001485200000000 ] - [ 0.0006714100000000, 0.0000000000000000, 0.0010982700000000 ] - [ 0.0006457300000000, 0.0000000000000000, 0.0007955200000000 ] - [ -0.0010225200000000, 0.0000000000000000, 0.0012823400000000 ] - [ 0.0004435600000000, 0.0000000000000000, 0.0006536800000000 ] - [ -0.0008559000000000, -0.0016857300000000, -0.0011595900000000 ] - [ -0.0001786100000000, -0.0008094700000000, -0.0013009700000000 ] - [ -0.0007661500000000, -0.0014468100000000, -0.0016679800000000 ] - [ -0.0001695200000000, -0.0007789200000000, -0.0014588800000000 ] - [ -0.0001083300000000, -0.0010107100000000, -0.0014213500000000 ] - [ -0.0000961600000000, -0.0009859900000000, -0.0014242300000000 ] - [ 0.0001820800000000, 0.0013903000000000, 0.0025982500000000 ] - [ -0.0002694400000000, -0.0018687200000000, 0.0015664700000000 ] - [ -0.0000143700000000, -0.0009158400000000, 0.0014383400000000 ] - [ -0.0000517000000000, -0.0009900700000000, 0.0014170600000000 ] - [ -0.0000326700000000, -0.0005429500000000, 0.0009640000000000 ] - [ -0.0005039700000000, -0.0015273300000000, 0.0011331600000000 ] - [ 0.0796054000000000, 0.0000000000000000, 0.0884062700000000 ] - [ -0.0006645900000000, 0.0000000000000000, 0.0003213300000000 ] - [ -0.0006779700000000, 0.0000000000000000, -0.0005089000000000 ] - [ -0.0009601000000000, 0.0000000000000000, -0.0002944700000000 ] - [ -0.0006751500000000, 0.0000000000000000, -0.0005482800000000 ] - [ -0.0009589300000000, 0.0000000000000000, -0.0001826500000000 ] - [ -0.0001786100000000, 0.0008094700000000, -0.0013009700000000 ] - [ -0.0008559000000000, 0.0016857300000000, -0.0011595900000000 ] - [ -0.0001695200000000, 0.0007789200000000, -0.0014588800000000 ] - [ -0.0007661500000000, 0.0014468100000000, -0.0016679800000000 ] - [ -0.0000961600000000, 0.0009859900000000, -0.0014242300000000 ] - [ -0.0001083300000000, 0.0010107100000000, -0.0014213500000000 ] - [ 0.0019120300000000, 0.0002629900000000, 0.0016616800000000 ] - [ 0.0019120300000000, -0.0002629900000000, 0.0016616800000000 ] - [ 0.0012497700000000, 0.0000178700000000, 0.0002445900000000 ] - [ 0.0012497700000000, -0.0000178700000000, 0.0002445900000000 ] - [ 0.0011856200000000, 0.0007064700000000, -0.0006899700000000 ] - [ 0.0011856200000000, -0.0007064700000000, -0.0006899700000000 ] - [ 0.0055595900000000, 0.0026742600000000, -0.0366035300000000 ] - [ 0.0006186400000000, -0.0013935000000000, -0.0013066000000000 ] - [ 0.0002416900000000, -0.0010855400000000, -0.0015788600000000 ] - [ 0.0002160700000000, -0.0011055000000000, -0.0015470100000000 ] - [ 0.0008800200000000, -0.0012661900000000, -0.0011113600000000 ] - [ 0.0003157600000000, -0.0011021100000000, -0.0013306500000000 ] - [ -0.0016901200000000, 0.0000000000000000, 0.0010675800000000 ] - [ -0.0014003700000000, 0.0000000000000000, 0.0006026500000000 ] - [ -0.0013655200000000, 0.0000000000000000, 0.0005085700000000 ] - [ -0.0013182400000000, 0.0000000000000000, 0.0004500300000000 ] - [ -0.0013109300000000, 0.0000000000000000, 0.0003462200000000 ] - [ -0.0012769500000000, 0.0000000000000000, 0.0003985600000000 ] - [ -0.0002223100000000, -0.0008746100000000, 0.0014843300000000 ] - [ -0.0001419400000000, -0.0008916400000000, 0.0014581200000000 ] - [ -0.0000485800000000, -0.0009485300000000, 0.0013731400000000 ] - [ -0.0000495900000000, -0.0009286400000000, 0.0013848900000000 ] - [ -0.0008324700000000, -0.0008569000000000, 0.0015190800000000 ] - [ -0.0002168700000000, -0.0008414000000000, 0.0014381700000000 ] - [ 0.0008484800000000, -0.0001147500000000, -0.0000775700000000 ] - [ 0.0008484800000000, 0.0001147500000000, -0.0000775700000000 ] - [ 0.0010835600000000, -0.0000058800000000, -0.0003689200000000 ] - [ 0.0010835600000000, 0.0000058800000000, -0.0003689200000000 ] - [ 0.0008486900000000, -0.0001059900000000, 0.0002552700000000 ] - [ 0.0008486900000000, 0.0001059900000000, 0.0002552700000000 ] - [ 0.0055595900000000, -0.0026742600000000, -0.0366035300000000 ] - [ 0.0006186400000000, 0.0013935000000000, -0.0013066000000000 ] - [ 0.0002416900000000, 0.0010855400000000, -0.0015788600000000 ] - [ 0.0002160700000000, 0.0011055000000000, -0.0015470100000000 ] - [ 0.0008800200000000, 0.0012661900000000, -0.0011113600000000 ] - [ 0.0003157600000000, 0.0011021100000000, -0.0013306500000000 ] - [ -0.0002694400000000, 0.0018687200000000, 0.0015664700000000 ] - [ 0.0001820800000000, -0.0013903000000000, 0.0025982500000000 ] - [ -0.0000517000000000, 0.0009900700000000, 0.0014170600000000 ] - [ -0.0000143700000000, 0.0009158400000000, 0.0014383400000000 ] - [ -0.0005039700000000, 0.0015273300000000, 0.0011331600000000 ] - [ -0.0000326700000000, 0.0005429500000000, 0.0009640000000000 ] - [ -0.0002223100000000, 0.0008746100000000, 0.0014843300000000 ] - [ -0.0001419400000000, 0.0008916400000000, 0.0014581200000000 ] - [ -0.0000485800000000, 0.0009485300000000, 0.0013731400000000 ] - [ -0.0000495900000000, 0.0009286400000000, 0.0013848900000000 ] - [ -0.0008324700000000, 0.0008569000000000, 0.0015190800000000 ] - [ -0.0002168700000000, 0.0008414000000000, 0.0014381700000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001750700000000, 0.0003427300000000, 0.0007660400000000 ] - [ 0.0001803100000000, -0.0003212100000000, 0.0007639100000000 ] - [ 0.0001810500000000, 0.0001643400000000, 0.0007667400000000 ] - [ 0.0001808800000000, -0.0001696800000000, 0.0007658000000000 ] - [ 0.0002025800000000, 0.0009571400000000, 0.0007657500000000 ] - [ 0.0001809900000000, -0.0004830400000000, 0.0007631500000000 ] - [ -0.0008793300000000, -0.0010225900000000, 0.0002278900000000 ] - [ 0.0005323000000000, -0.0010784000000000, -0.0017807400000000 ] - [ -0.0000999200000000, -0.0006279500000000, -0.0016618700000000 ] - [ -0.0002617800000000, -0.0006425300000000, 0.0001463500000000 ] - [ -0.0002035500000000, -0.0000133400000000, -0.0006948300000000 ] - [ -0.0001589600000000, -0.0000125900000000, -0.0008284800000000 ] - [ -0.0000442700000000, -0.0000057800000000, 0.0007582700000000 ] - [ -0.0003122000000000, -0.0000055100000000, 0.0007687200000000 ] - [ -0.0001708400000000, -0.0000001000000000, 0.0007451700000000 ] - [ -0.0001875700000000, 0.0000004800000000, 0.0007848100000000 ] - [ -0.0001010900000000, 0.0000013700000000, 0.0007966600000000 ] - [ -0.0002546700000000, 0.0000023300000000, 0.0007319100000000 ] - [ 0.0001906500000000, 0.0010693200000000, -0.0007646000000000 ] - [ 0.0001806500000000, -0.0003487200000000, -0.0007652400000000 ] - [ 0.0001816700000000, 0.0001508300000000, -0.0007623900000000 ] - [ 0.0001804000000000, -0.0001256100000000, -0.0007633200000000 ] - [ 0.0001784000000000, 0.0002561300000000, -0.0007647000000000 ] - [ 0.0001792400000000, -0.0002113500000000, -0.0007642200000000 ] - [ 0.0001100400000000, -0.0009584100000000, -0.0018343100000000 ] - [ -0.0019284500000000, -0.0009501000000000, 0.0001678100000000 ] - [ -0.0007981800000000, -0.0000001800000000, -0.0008934300000000 ] - [ -0.0010135800000000, -0.0000020800000000, -0.0007396400000000 ] - [ 0.0000625400000000, 0.0001179000000000, 0.0008656400000000 ] - [ -0.0018678800000000, 0.0001286600000000, -0.0024929300000000 ] - [ -0.0010849600000000, -0.0003447500000000, 0.0008844000000000 ] - [ -0.0007205000000000, -0.0003517400000000, 0.0007509400000000 ] - [ -0.0008867700000000, -0.0000073300000000, 0.0008392900000000 ] - [ -0.0009239700000000, -0.0000057100000000, 0.0007977600000000 ] - [ -0.0013192600000000, -0.0002094100000000, 0.0011887800000000 ] - [ -0.0004887500000000, -0.0002162400000000, 0.0004434100000000 ] - [ 0.0009111800000000, 0.0003950900000000, -0.0008232600000000 ] - [ 0.0009074800000000, -0.0004037300000000, -0.0008207500000000 ] - [ 0.0009079700000000, 0.0003270400000000, -0.0008191400000000 ] - [ 0.0009085900000000, -0.0003261900000000, -0.0008189700000000 ] - [ 0.0009075700000000, 0.0001650600000000, -0.0008193200000000 ] - [ 0.0009088000000000, -0.0001672500000000, -0.0008198800000000 ] - [ 0.0006999200000000, 0.0582074300000000, -0.0000743400000000 ] - [ 0.0008996300000000, -0.0023294300000000, 0.0008111200000000 ] - [ 0.0009114200000000, 0.0005220000000000, 0.0008276600000000 ] - [ 0.0009030800000000, -0.0004932500000000, 0.0008193300000000 ] - [ 0.0008943100000000, 0.0024789700000000, 0.0008327800000000 ] - [ 0.0009063200000000, -0.0012448400000000, 0.0008184300000000 ] - [ 0.0004220300000000, -0.0008797500000000, -0.0015144000000000 ] - [ -0.0003788200000000, -0.0008638200000000, -0.0013482200000000 ] - [ 0.0003813200000000, -0.0008242500000000, -0.0012253600000000 ] - [ -0.0000934400000000, -0.0007811600000000, -0.0014522100000000 ] - [ -0.0000782000000000, -0.0010077800000000, -0.0014276800000000 ] - [ -0.0000767600000000, -0.0009576400000000, -0.0013999500000000 ] - [ -0.0006024900000000, -0.0008304500000000, 0.0019234500000000 ] - [ 0.0006177100000000, -0.0002832000000000, 0.0012818900000000 ] - [ -0.0001339700000000, -0.0010426700000000, 0.0014403800000000 ] - [ -0.0000272000000000, -0.0009288000000000, 0.0013848400000000 ] - [ -0.0005059200000000, -0.0014112300000000, 0.0011925100000000 ] - [ 0.0004452200000000, -0.0004751600000000, 0.0018067800000000 ] - [ -0.0013128500000000, -0.0568398500000000, 0.0001254300000000 ] - [ -0.0011546900000000, 0.0006839500000000, -0.0003089500000000 ] - [ -0.0011558800000000, -0.0003601400000000, -0.0003261300000000 ] - [ -0.0011554500000000, 0.0002158000000000, -0.0003172900000000 ] - [ -0.0011542800000000, -0.0003606700000000, -0.0003257700000000 ] - [ -0.0011553700000000, 0.0002162300000000, -0.0003134800000000 ] - [ 0.0002228200000000, 0.0011023000000000, -0.0014760900000000 ] - [ -0.0005847800000000, 0.0010930000000000, -0.0013070000000000 ] - [ -0.0000674100000000, 0.0011844300000000, -0.0013746600000000 ] - [ -0.0005501300000000, 0.0011515900000000, -0.0016024700000000 ] - [ -0.0000847100000000, 0.0010140500000000, -0.0014259300000000 ] - [ -0.0000816200000000, 0.0009613000000000, -0.0013994600000000 ] - [ 0.0008976400000000, 0.0000531200000000, 0.0008845000000000 ] - [ 0.0014239000000000, 0.0000573900000000, -0.0002416600000000 ] - [ 0.0011402000000000, -0.0000000500000000, 0.0002947000000000 ] - [ 0.0011748200000000, 0.0000002300000000, 0.0003311300000000 ] - [ 0.0004531600000000, 0.0003721800000000, -0.0013846500000000 ] - [ 0.0018568500000000, 0.0003652700000000, 0.0020050800000000 ] - [ -0.0096225000000000, -0.0019948600000000, -0.0339908100000000 ] - [ -0.0004966900000000, 0.0004381900000000, -0.0013154800000000 ] - [ 0.0002279900000000, -0.0012755600000000, -0.0014882900000000 ] - [ -0.0000496300000000, -0.0006930000000000, -0.0013350000000000 ] - [ 0.0005362400000000, -0.0020331500000000, -0.0007093200000000 ] - [ -0.0002200800000000, -0.0002709800000000, -0.0016654100000000 ] - [ -0.0011591700000000, -0.0001075900000000, 0.0003183900000000 ] - [ -0.0011577600000000, 0.0001083400000000, 0.0003161800000000 ] - [ -0.0011583200000000, -0.0000734700000000, 0.0003153100000000 ] - [ -0.0011576800000000, 0.0000700900000000, 0.0003132000000000 ] - [ -0.0011576800000000, -0.0000558300000000, 0.0003162600000000 ] - [ -0.0011577800000000, 0.0000566200000000, 0.0003157000000000 ] - [ 0.0001728300000000, -0.0011523400000000, 0.0013827600000000 ] - [ -0.0000134700000000, -0.0008135900000000, 0.0014425100000000 ] - [ 0.0001390100000000, -0.0010772800000000, 0.0014222700000000 ] - [ 0.0000172500000000, -0.0008893700000000, 0.0014035600000000 ] - [ 0.0001931800000000, -0.0011980200000000, 0.0014172700000000 ] - [ -0.0000479600000000, -0.0007674700000000, 0.0014148600000000 ] - [ 0.0012607700000000, 0.0000329600000000, -0.0003820700000000 ] - [ 0.0010494800000000, 0.0000342400000000, -0.0002473900000000 ] - [ 0.0011606700000000, 0.0000024800000000, -0.0002894700000000 ] - [ 0.0011498600000000, 0.0000026300000000, -0.0003390400000000 ] - [ 0.0012686300000000, 0.0000335000000000, -0.0006209000000000 ] - [ 0.0010427300000000, 0.0000343600000000, -0.0000035600000000 ] - [ 0.0101138200000000, 0.0000107000000000, 0.0316328600000000 ] - [ 0.0006633100000000, 0.0024083700000000, -0.0015058800000000 ] - [ -0.0000718000000000, 0.0006858100000000, -0.0013432300000000 ] - [ 0.0002169200000000, 0.0012814400000000, -0.0014920900000000 ] - [ -0.0003668700000000, -0.0000636000000000, -0.0021203800000000 ] - [ 0.0003811500000000, 0.0016940300000000, -0.0011619700000000 ] - [ -0.0007790300000000, 0.0016866700000000, 0.0015473800000000 ] - [ 0.0004408300000000, 0.0011299600000000, 0.0009131000000000 ] - [ -0.0001337100000000, 0.0010417300000000, 0.0014397100000000 ] - [ -0.0000261300000000, 0.0009275300000000, 0.0013843400000000 ] - [ -0.0006136800000000, 0.0015034200000000, 0.0010169500000000 ] - [ 0.0003431100000000, 0.0005530700000000, 0.0016306400000000 ] - [ -0.0000143300000000, 0.0008161400000000, 0.0014421000000000 ] - [ 0.0001673700000000, 0.0011496200000000, 0.0013829600000000 ] - [ 0.0000189200000000, 0.0008903600000000, 0.0014041800000000 ] - [ 0.0001380700000000, 0.0010748200000000, 0.0014239000000000 ] - [ -0.0000420800000000, 0.0007664800000000, 0.0014105700000000 ] - [ 0.0002060000000000, 0.0012005400000000, 0.0014118900000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0016726900000000, 0.0000000000000000, 0.0002343700000000 ] - [ 0.0003453000000000, 0.0000000000000000, 0.0006885700000000 ] - [ -0.0002048300000000, 0.0000000000000000, -0.0003488200000000 ] - [ 0.0001276000000000, 0.0000000000000000, 0.0000214100000000 ] - [ -0.0026322500000000, 0.0000000000000000, 0.0013808000000000 ] - [ 0.0000592100000000, 0.0000000000000000, 0.0016138100000000 ] - [ 0.0022216400000000, 0.0030835700000000, 0.0018584000000000 ] - [ 0.0022216400000000, -0.0030835700000000, 0.0018584000000000 ] - [ 0.0000525500000000, -0.0022413700000000, -0.0029484200000000 ] - [ 0.0000525500000000, 0.0022413700000000, -0.0029484200000000 ] - [ 0.0000903700000000, 0.0003887300000000, -0.0020022000000000 ] - [ 0.0000903700000000, -0.0003887300000000, -0.0020022000000000 ] - [ -0.0004601300000000, 0.0000731900000000, 0.0012301100000000 ] - [ -0.0004601300000000, -0.0000731900000000, 0.0012301100000000 ] - [ -0.0002963100000000, -0.0000164700000000, 0.0003875200000000 ] - [ -0.0002963100000000, 0.0000164700000000, 0.0003875200000000 ] - [ -0.0007818100000000, 0.0001251300000000, 0.0007089000000000 ] - [ -0.0007818100000000, -0.0001251300000000, 0.0007089000000000 ] - [ -0.0034886700000000, 0.0000000000000000, 0.0006281100000000 ] - [ -0.0000840000000000, 0.0000000000000000, -0.0001859600000000 ] - [ -0.0002578100000000, 0.0000000000000000, -0.0016191100000000 ] - [ 0.0000285100000000, 0.0000000000000000, -0.0013268600000000 ] - [ 0.0013377100000000, 0.0000000000000000, -0.0009742400000000 ] - [ 0.0004108900000000, 0.0000000000000000, -0.0007605100000000 ] - [ 0.0014194600000000, 0.0005342500000000, 0.0028736800000000 ] - [ 0.0014194600000000, -0.0005342500000000, 0.0028736800000000 ] - [ -0.0011206900000000, -0.0003044100000000, -0.0020307600000000 ] - [ -0.0011206900000000, 0.0003044100000000, -0.0020307600000000 ] - [ -0.0025100900000000, 0.0016953100000000, -0.0039045300000000 ] - [ -0.0025100900000000, -0.0016953100000000, -0.0039045300000000 ] - [ -0.0019868700000000, -0.0014504100000000, 0.0012640700000000 ] - [ -0.0019868700000000, 0.0014504100000000, 0.0012640700000000 ] - [ -0.0004857200000000, 0.0002176200000000, 0.0000925400000000 ] - [ -0.0004857200000000, -0.0002176200000000, 0.0000925400000000 ] - [ -0.0015554300000000, -0.0003687800000000, 0.0015645300000000 ] - [ -0.0015554300000000, 0.0003687800000000, 0.0015645300000000 ] - [ -0.0006821500000000, 0.0000000000000000, 0.0009954200000000 ] - [ 0.0002537900000000, 0.0000000000000000, 0.0000400900000000 ] - [ 0.0005634500000000, 0.0000000000000000, -0.0009264400000000 ] - [ 0.0006601100000000, 0.0000000000000000, -0.0009019700000000 ] - [ 0.0008180100000000, 0.0000000000000000, -0.0012280600000000 ] - [ 0.0007611500000000, 0.0000000000000000, -0.0010260300000000 ] - [ 0.0527679700000000, 0.0000000000000000, 0.3338403100000000 ] - [ 0.0030116100000000, 0.0000000000000000, 0.0032162300000000 ] - [ -0.0012665800000000, 0.0000000000000000, -0.0027119300000000 ] - [ 0.0009805100000000, 0.0000000000000000, 0.0000816300000000 ] - [ 0.0006295000000000, 0.0000000000000000, -0.0061640800000000 ] - [ 0.0007250700000000, 0.0000000000000000, 0.0004239900000000 ] - [ 0.0000721600000000, -0.0006794400000000, -0.0022414800000000 ] - [ -0.0001093500000000, -0.0009031900000000, -0.0017685500000000 ] - [ 0.0014362600000000, 0.0001069400000000, -0.0008826500000000 ] - [ 0.0000558000000000, -0.0015360800000000, -0.0013226400000000 ] - [ -0.0003962300000000, -0.0012491500000000, -0.0010333400000000 ] - [ -0.0002347400000000, -0.0010181000000000, -0.0011672300000000 ] - [ -0.0009752800000000, -0.0020826700000000, -0.0000480400000000 ] - [ -0.0005959700000000, -0.0013003800000000, 0.0008071800000000 ] - [ -0.0000053000000000, -0.0006904200000000, 0.0018576300000000 ] - [ -0.0000608500000000, -0.0009632700000000, 0.0017494700000000 ] - [ 0.0004172400000000, -0.0015470500000000, 0.0021297800000000 ] - [ 0.0012485700000000, 0.0004670700000000, 0.0021521300000000 ] - [ -0.0938503100000000, 0.0000000000000000, -0.3328425100000000 ] - [ -0.0017887000000000, 0.0000000000000000, -0.0025167600000000 ] - [ -0.0009305900000000, 0.0000000000000000, 0.0039878300000000 ] - [ -0.0012869600000000, 0.0000000000000000, 0.0002367600000000 ] - [ -0.0009744700000000, 0.0000000000000000, 0.0039705500000000 ] - [ -0.0011795500000000, 0.0000000000000000, 0.0002392800000000 ] - [ -0.0001093500000000, 0.0009031900000000, -0.0017685500000000 ] - [ 0.0000721600000000, 0.0006794400000000, -0.0022414800000000 ] - [ 0.0000558000000000, 0.0015360800000000, -0.0013226400000000 ] - [ 0.0014362600000000, -0.0001069400000000, -0.0008826500000000 ] - [ -0.0002347400000000, 0.0010181000000000, -0.0011672300000000 ] - [ -0.0003962300000000, 0.0012491500000000, -0.0010333400000000 ] - [ -0.0001871500000000, 0.0005616600000000, -0.0017949500000000 ] - [ -0.0001871500000000, -0.0005616600000000, -0.0017949500000000 ] - [ 0.0012265800000000, -0.0000188300000000, 0.0014727500000000 ] - [ 0.0012265800000000, 0.0000188300000000, 0.0014727500000000 ] - [ 0.0021566400000000, -0.0016904100000000, 0.0026007600000000 ] - [ 0.0021566400000000, 0.0016904100000000, 0.0026007600000000 ] - [ 0.0196966700000000, -0.0112517000000000, -0.0039043300000000 ] - [ -0.0008114800000000, -0.0001936300000000, -0.0021866600000000 ] - [ 0.0009131200000000, -0.0018807400000000, -0.0003484500000000 ] - [ 0.0000140700000000, -0.0009001400000000, -0.0009011400000000 ] - [ -0.0007368700000000, -0.0007000500000000, 0.0009655500000000 ] - [ 0.0000087200000000, -0.0012111000000000, -0.0012590100000000 ] - [ -0.0004065800000000, 0.0000000000000000, -0.0012642400000000 ] - [ -0.0008712600000000, 0.0000000000000000, -0.0004714600000000 ] - [ -0.0009648500000000, 0.0000000000000000, 0.0005255100000000 ] - [ -0.0010194700000000, 0.0000000000000000, 0.0004826200000000 ] - [ -0.0011270400000000, 0.0000000000000000, 0.0005986000000000 ] - [ -0.0010743800000000, 0.0000000000000000, 0.0004262300000000 ] - [ 0.0001919200000000, -0.0010760400000000, 0.0014384000000000 ] - [ 0.0002075100000000, -0.0010066800000000, 0.0014464100000000 ] - [ 0.0002269800000000, -0.0009492300000000, 0.0016428800000000 ] - [ 0.0002292700000000, -0.0010076900000000, 0.0015969000000000 ] - [ 0.0012213100000000, -0.0012357000000000, 0.0009991900000000 ] - [ 0.0004503400000000, -0.0012126000000000, 0.0011530900000000 ] - [ 0.0017247300000000, 0.0003115900000000, -0.0009311000000000 ] - [ 0.0017247300000000, -0.0003115900000000, -0.0009311000000000 ] - [ 0.0011025000000000, -0.0000211100000000, 0.0004322100000000 ] - [ 0.0011025000000000, 0.0000211100000000, 0.0004322100000000 ] - [ 0.0013945400000000, 0.0000700100000000, -0.0009301700000000 ] - [ 0.0013945400000000, -0.0000700100000000, -0.0009301700000000 ] - [ 0.0196966700000000, 0.0112517000000000, -0.0039043300000000 ] - [ -0.0008114800000000, 0.0001936300000000, -0.0021866600000000 ] - [ 0.0009131200000000, 0.0018807400000000, -0.0003484500000000 ] - [ 0.0000140700000000, 0.0009001400000000, -0.0009011400000000 ] - [ -0.0007368700000000, 0.0007000500000000, 0.0009655500000000 ] - [ 0.0000087200000000, 0.0012111000000000, -0.0012590100000000 ] - [ -0.0005959700000000, 0.0013003800000000, 0.0008071800000000 ] - [ -0.0009752800000000, 0.0020826700000000, -0.0000480400000000 ] - [ -0.0000608500000000, 0.0009632700000000, 0.0017494700000000 ] - [ -0.0000053000000000, 0.0006904200000000, 0.0018576300000000 ] - [ 0.0012485700000000, -0.0004670700000000, 0.0021521300000000 ] - [ 0.0004172400000000, 0.0015470500000000, 0.0021297800000000 ] - [ 0.0001919200000000, 0.0010760400000000, 0.0014384000000000 ] - [ 0.0002075100000000, 0.0010066800000000, 0.0014464100000000 ] - [ 0.0002269800000000, 0.0009492300000000, 0.0016428800000000 ] - [ 0.0002292700000000, 0.0010076900000000, 0.0015969000000000 ] - [ 0.0012213100000000, 0.0012357000000000, 0.0009991900000000 ] - [ 0.0004503400000000, 0.0012126000000000, 0.0011530900000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0012991500000000, 0.0000000000000000, 0.0013035000000000 ] - [ 0.0000165000000000, 0.0000000000000000, 0.0008453700000000 ] - [ 0.0005677500000000, 0.0000000000000000, 0.0018733100000000 ] - [ 0.0002344100000000, 0.0000000000000000, 0.0015033300000000 ] - [ 0.0029312200000000, 0.0000000000000000, 0.0000959800000000 ] - [ 0.0003023100000000, 0.0000000000000000, -0.0000911900000000 ] - [ -0.0025617400000000, -0.0030600100000000, -0.0034055100000000 ] - [ -0.0025617400000000, 0.0030600100000000, -0.0034055100000000 ] - [ -0.0004082000000000, 0.0022285900000000, 0.0014130500000000 ] - [ -0.0004082000000000, -0.0022285900000000, 0.0014130500000000 ] - [ -0.0004508300000000, -0.0003912400000000, 0.0004713700000000 ] - [ -0.0004508300000000, 0.0003912400000000, 0.0004713700000000 ] - [ 0.0000906100000000, -0.0000722600000000, 0.0002991100000000 ] - [ 0.0000906100000000, 0.0000722600000000, 0.0002991100000000 ] - [ -0.0000655400000000, 0.0000158400000000, 0.0011396800000000 ] - [ -0.0000655400000000, -0.0000158400000000, 0.0011396800000000 ] - [ 0.0004189800000000, -0.0001250200000000, 0.0008163700000000 ] - [ 0.0004189800000000, 0.0001250200000000, 0.0008163700000000 ] - [ 0.0038348000000000, 0.0000000000000000, -0.0021477200000000 ] - [ 0.0004439200000000, 0.0000000000000000, -0.0013399300000000 ] - [ 0.0006150300000000, 0.0000000000000000, 0.0000880600000000 ] - [ 0.0003312900000000, 0.0000000000000000, -0.0002036700000000 ] - [ -0.0009807600000000, 0.0000000000000000, -0.0005533600000000 ] - [ -0.0000498200000000, 0.0000000000000000, -0.0007683800000000 ] - [ -0.0032106200000000, -0.0004748100000000, -0.0044591700000000 ] - [ -0.0032106200000000, 0.0004748100000000, -0.0044591700000000 ] - [ -0.0006861000000000, 0.0003011400000000, 0.0003936800000000 ] - [ -0.0006861000000000, -0.0003011400000000, 0.0003936800000000 ] - [ 0.0007015100000000, -0.0016997200000000, 0.0022601900000000 ] - [ 0.0007015100000000, 0.0016997200000000, 0.0022601900000000 ] - [ 0.0001688700000000, 0.0014422900000000, 0.0003751400000000 ] - [ 0.0001688700000000, -0.0014422900000000, 0.0003751400000000 ] - [ -0.0013244300000000, -0.0002203400000000, 0.0015422700000000 ] - [ -0.0013244300000000, 0.0002203400000000, 0.0015422700000000 ] - [ -0.0002596700000000, 0.0003648500000000, 0.0000753200000000 ] - [ -0.0002596700000000, -0.0003648500000000, 0.0000753200000000 ] - [ 0.0024846500000000, 0.0000000000000000, -0.0026274200000000 ] - [ 0.0015505900000000, 0.0000000000000000, -0.0016759900000000 ] - [ 0.0012399500000000, 0.0000000000000000, -0.0007082200000000 ] - [ 0.0011464500000000, 0.0000000000000000, -0.0007314900000000 ] - [ 0.0009920400000000, 0.0000000000000000, -0.0004124200000000 ] - [ 0.0010508100000000, 0.0000000000000000, -0.0006140300000000 ] - [ -0.0445839100000000, 0.0000000000000000, -0.3118735800000000 ] - [ -0.0011874700000000, 0.0000000000000000, -0.0015712100000000 ] - [ 0.0030633500000000, 0.0000000000000000, 0.0043400500000000 ] - [ 0.0008314200000000, 0.0000000000000000, 0.0015586000000000 ] - [ 0.0012038400000000, 0.0000000000000000, 0.0078424300000000 ] - [ 0.0010862100000000, 0.0000000000000000, 0.0012104800000000 ] - [ -0.0002300600000000, -0.0012891500000000, -0.0005851900000000 ] - [ -0.0000508600000000, -0.0010691800000000, -0.0010581500000000 ] - [ -0.0015895500000000, -0.0020730300000000, -0.0019402900000000 ] - [ -0.0002164100000000, -0.0004373200000000, -0.0015033900000000 ] - [ 0.0002360500000000, -0.0007211400000000, -0.0017914100000000 ] - [ 0.0000725200000000, -0.0009559100000000, -0.0016569000000000 ] - [ 0.0008166900000000, 0.0000686800000000, 0.0028476700000000 ] - [ 0.0004433600000000, -0.0006507900000000, 0.0020106100000000 ] - [ -0.0001578900000000, -0.0012807700000000, 0.0009661600000000 ] - [ -0.0001026200000000, -0.0010119000000000, 0.0010728800000000 ] - [ -0.0005812000000000, -0.0004249100000000, 0.0006982900000000 ] - [ -0.0014122700000000, -0.0024413600000000, 0.0006733100000000 ] - [ 0.0846580600000000, 0.0000000000000000, 0.3122909400000000 ] - [ -0.0005318100000000, 0.0000000000000000, 0.0018782000000000 ] - [ -0.0013814700000000, 0.0000000000000000, -0.0045963900000000 ] - [ -0.0010298500000000, 0.0000000000000000, -0.0008738400000000 ] - [ -0.0013452500000000, 0.0000000000000000, -0.0046115000000000 ] - [ -0.0011349300000000, 0.0000000000000000, -0.0008682600000000 ] - [ -0.0000508600000000, 0.0010691800000000, -0.0010581500000000 ] - [ -0.0002300600000000, 0.0012891500000000, -0.0005851900000000 ] - [ -0.0002164100000000, 0.0004373200000000, -0.0015033900000000 ] - [ -0.0015895500000000, 0.0020730300000000, -0.0019402900000000 ] - [ 0.0000725200000000, 0.0009559100000000, -0.0016569000000000 ] - [ 0.0002360500000000, 0.0007211400000000, -0.0017914100000000 ] - [ 0.0024922100000000, -0.0005601100000000, 0.0023906200000000 ] - [ 0.0024922100000000, 0.0005601100000000, 0.0023906200000000 ] - [ 0.0010882100000000, 0.0000196000000000, -0.0008411000000000 ] - [ 0.0010882100000000, -0.0000196000000000, -0.0008411000000000 ] - [ 0.0001562200000000, 0.0016953000000000, -0.0019560300000000 ] - [ 0.0001562200000000, -0.0016953000000000, -0.0019560300000000 ] - [ -0.0193028600000000, 0.0090960600000000, 0.0009557000000000 ] - [ 0.0009663500000000, -0.0017733800000000, -0.0006411200000000 ] - [ -0.0007438600000000, -0.0000977300000000, -0.0024733100000000 ] - [ 0.0001490100000000, -0.0010722200000000, -0.0019235600000000 ] - [ 0.0008984300000000, -0.0012749800000000, -0.0038147300000000 ] - [ 0.0001531300000000, -0.0007602800000000, -0.0015649800000000 ] - [ -0.0019043800000000, 0.0000000000000000, 0.0018875000000000 ] - [ -0.0014417900000000, 0.0000000000000000, 0.0010988300000000 ] - [ -0.0013486000000000, 0.0000000000000000, 0.0001017200000000 ] - [ -0.0012939000000000, 0.0000000000000000, 0.0001415000000000 ] - [ -0.0011878800000000, 0.0000000000000000, 0.0000347300000000 ] - [ -0.0012409800000000, 0.0000000000000000, 0.0002058300000000 ] - [ -0.0000272000000000, -0.0008981100000000, 0.0013832100000000 ] - [ -0.0000452600000000, -0.0009639100000000, 0.0013759200000000 ] - [ -0.0000651700000000, -0.0010226800000000, 0.0011826400000000 ] - [ -0.0000688200000000, -0.0009624800000000, 0.0012292200000000 ] - [ -0.0010551800000000, -0.0007370500000000, 0.0018250700000000 ] - [ -0.0002853600000000, -0.0007613200000000, 0.0016710700000000 ] - [ 0.0005941800000000, -0.0003098000000000, 0.0002954500000000 ] - [ 0.0005941800000000, 0.0003098000000000, 0.0002954500000000 ] - [ 0.0012115400000000, 0.0000216500000000, -0.0010620800000000 ] - [ 0.0012115400000000, -0.0000216500000000, -0.0010620800000000 ] - [ 0.0009224900000000, -0.0000686700000000, 0.0002970400000000 ] - [ 0.0009224900000000, 0.0000686700000000, 0.0002970400000000 ] - [ -0.0193028600000000, -0.0090960600000000, 0.0009557000000000 ] - [ 0.0009663500000000, 0.0017733800000000, -0.0006411200000000 ] - [ -0.0007438600000000, 0.0000977300000000, -0.0024733100000000 ] - [ 0.0001490100000000, 0.0010722200000000, -0.0019235600000000 ] - [ 0.0008984300000000, 0.0012749800000000, -0.0038147300000000 ] - [ 0.0001531300000000, 0.0007602800000000, -0.0015649800000000 ] - [ 0.0004433600000000, 0.0006507900000000, 0.0020106100000000 ] - [ 0.0008166900000000, -0.0000686800000000, 0.0028476700000000 ] - [ -0.0001026200000000, 0.0010119000000000, 0.0010728800000000 ] - [ -0.0001578900000000, 0.0012807700000000, 0.0009661600000000 ] - [ -0.0014122700000000, 0.0024413600000000, 0.0006733100000000 ] - [ -0.0005812000000000, 0.0004249100000000, 0.0006982900000000 ] - [ -0.0000272000000000, 0.0008981100000000, 0.0013832100000000 ] - [ -0.0000452600000000, 0.0009639100000000, 0.0013759200000000 ] - [ -0.0000651700000000, 0.0010226800000000, 0.0011826400000000 ] - [ -0.0000688200000000, 0.0009624800000000, 0.0012292200000000 ] - [ -0.0010551800000000, 0.0007370500000000, 0.0018250700000000 ] - [ -0.0002853600000000, 0.0007613200000000, 0.0016710700000000 ]