# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9c36c951-3ed7-425e-a1f8-2ce38afa480d/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 K2Se3 / Cmc2_1 (36) / materials id 7670](https://mdr.nims.go.jp/datasets/b1a24c52-40a7-482d-8d09-0a16c07eadd3) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.750333725000000, -5.272541215000000, 0.000000000000000 ] # a - [ 3.750333725000000, 5.272541215000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.481708070000000 ] # c points: - symbol: K # 1 coordinates: [ 0.906044300000000, 0.093955700000000, 0.869277390000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.093955700000000, 0.906044300000000, 0.369277390000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.414886290000000, 0.585113710000000, 0.151942250000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.585113710000000, 0.414886290000000, 0.651942250000000 ] mass: 39.098300 - symbol: Se # 5 coordinates: [ 0.213209680000000, 0.786790320000000, 0.810938120000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.786790320000000, 0.213209680000000, 0.310938120000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.913315950000000, 0.584256050000000, 0.002821110000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.086684050000000, 0.415743950000000, 0.502821110000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.415743950000000, 0.086684050000000, 0.002821110000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.584256050000000, 0.913315950000000, 0.502821110000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.133321468611437, -0.094830932488026, 0.000000000000000 ] # a* - [ 0.133321468611437, 0.094830932488026, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.133659318252443 ] # c*unit_cell: lattice: - [ 7.500667450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.545082430000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.481708070000000 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.593955700000000, 0.869277390000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.406044300000000, 0.369277390000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.500000000000000, 0.085113710000000, 0.151942250000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.914886290000000, 0.651942250000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.093955700000000, 0.869277390000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.000000000000000, 0.906044300000000, 0.369277390000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.585113710000000, 0.151942250000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 8 coordinates: [ 0.000000000000000, 0.414886290000000, 0.651942250000000 ] mass: 39.098300 reduced_to: 4 - symbol: Se # 9 coordinates: [ 0.500000000000000, 0.286790320000000, 0.810938120000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.500000000000000, 0.713209680000000, 0.310938120000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.748786000000000, 0.835470050000000, 0.002821110000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.251214000000000, 0.164529950000000, 0.502821110000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.251214000000000, 0.835470050000000, 0.002821110000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.748786000000000, 0.164529950000000, 0.502821110000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.000000000000000, 0.786790320000000, 0.810938120000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 16 coordinates: [ 0.000000000000000, 0.213209680000000, 0.310938120000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 17 coordinates: [ 0.248786000000000, 0.335470050000000, 0.002821110000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 18 coordinates: [ 0.751214000000000, 0.664529950000000, 0.502821110000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 19 coordinates: [ 0.751214000000000, 0.335470050000000, 0.002821110000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 20 coordinates: [ 0.248786000000000, 0.664529950000000, 0.502821110000000 ] mass: 78.960000 reduced_to: 14supercell: lattice: - [ 15.001334900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.545082430000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.963416140000000 ] # c points: - symbol: K # 1 coordinates: [ 0.250000000000000, 0.593955700000000, 0.434638695000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.750000000000000, 0.593955700000000, 0.434638695000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.250000000000000, 0.593955700000000, 0.934638695000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.750000000000000, 0.593955700000000, 0.934638695000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.250000000000000, 0.406044300000000, 0.184638695000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.750000000000000, 0.406044300000000, 0.184638695000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.250000000000000, 0.406044300000000, 0.684638695000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.750000000000000, 0.406044300000000, 0.684638695000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.250000000000000, 0.085113710000000, 0.075971125000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.750000000000000, 0.085113710000000, 0.075971125000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.250000000000000, 0.085113710000000, 0.575971125000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.750000000000000, 0.085113710000000, 0.575971125000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.250000000000000, 0.914886290000000, 0.325971125000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.750000000000000, 0.914886290000000, 0.325971125000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.250000000000000, 0.914886290000000, 0.825971125000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.750000000000000, 0.914886290000000, 0.825971125000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.000000000000000, 0.093955700000000, 0.434638695000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 18 coordinates: [ 0.500000000000000, 0.093955700000000, 0.434638695000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 19 coordinates: [ 0.000000000000000, 0.093955700000000, 0.934638695000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 20 coordinates: [ 0.500000000000000, 0.093955700000000, 0.934638695000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 21 coordinates: [ 0.000000000000000, 0.906044300000000, 0.184638695000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 22 coordinates: [ 0.500000000000000, 0.906044300000000, 0.184638695000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 23 coordinates: [ 0.000000000000000, 0.906044300000000, 0.684638695000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 24 coordinates: [ 0.500000000000000, 0.906044300000000, 0.684638695000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 25 coordinates: [ 0.000000000000000, 0.585113710000000, 0.075971125000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 26 coordinates: [ 0.500000000000000, 0.585113710000000, 0.075971125000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 27 coordinates: [ 0.000000000000000, 0.585113710000000, 0.575971125000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 28 coordinates: [ 0.500000000000000, 0.585113710000000, 0.575971125000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 29 coordinates: [ 0.000000000000000, 0.414886290000000, 0.325971125000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 30 coordinates: [ 0.500000000000000, 0.414886290000000, 0.325971125000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 31 coordinates: [ 0.000000000000000, 0.414886290000000, 0.825971125000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 32 coordinates: [ 0.500000000000000, 0.414886290000000, 0.825971125000000 ] mass: 39.098300 reduced_to: 13 - symbol: Se # 33 coordinates: [ 0.250000000000000, 0.286790320000000, 0.405469060000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.750000000000000, 0.286790320000000, 0.405469060000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.250000000000000, 0.286790320000000, 0.905469060000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.750000000000000, 0.286790320000000, 0.905469060000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.250000000000000, 0.713209680000000, 0.155469060000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.750000000000000, 0.713209680000000, 0.155469060000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.250000000000000, 0.713209680000000, 0.655469060000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.750000000000000, 0.713209680000000, 0.655469060000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.374393000000000, 0.835470050000000, 0.001410555000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.874393000000000, 0.835470050000000, 0.001410555000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.374393000000000, 0.835470050000000, 0.501410555000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.874393000000000, 0.835470050000000, 0.501410555000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.125607000000000, 0.164529950000000, 0.251410555000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.625607000000000, 0.164529950000000, 0.251410555000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.125607000000000, 0.164529950000000, 0.751410555000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.625607000000000, 0.164529950000000, 0.751410555000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.125607000000000, 0.835470050000000, 0.001410555000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.625607000000000, 0.835470050000000, 0.001410555000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.125607000000000, 0.835470050000000, 0.501410555000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.625607000000000, 0.835470050000000, 0.501410555000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.374393000000000, 0.164529950000000, 0.251410555000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.874393000000000, 0.164529950000000, 0.251410555000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.374393000000000, 0.164529950000000, 0.751410555000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.874393000000000, 0.164529950000000, 0.751410555000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.000000000000000, 0.786790320000000, 0.405469060000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 58 coordinates: [ 0.500000000000000, 0.786790320000000, 0.405469060000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 59 coordinates: [ 0.000000000000000, 0.786790320000000, 0.905469060000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 60 coordinates: [ 0.500000000000000, 0.786790320000000, 0.905469060000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 61 coordinates: [ 0.000000000000000, 0.213209680000000, 0.155469060000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 62 coordinates: [ 0.500000000000000, 0.213209680000000, 0.155469060000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 63 coordinates: [ 0.000000000000000, 0.213209680000000, 0.655469060000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 64 coordinates: [ 0.500000000000000, 0.213209680000000, 0.655469060000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 65 coordinates: [ 0.124393000000000, 0.335470050000000, 0.001410555000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 66 coordinates: [ 0.624393000000000, 0.335470050000000, 0.001410555000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 67 coordinates: [ 0.124393000000000, 0.335470050000000, 0.501410555000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 68 coordinates: [ 0.624393000000000, 0.335470050000000, 0.501410555000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 69 coordinates: [ 0.375607000000000, 0.664529950000000, 0.251410555000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 70 coordinates: [ 0.875607000000000, 0.664529950000000, 0.251410555000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 71 coordinates: [ 0.375607000000000, 0.664529950000000, 0.751410555000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 72 coordinates: [ 0.875607000000000, 0.664529950000000, 0.751410555000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 73 coordinates: [ 0.375607000000000, 0.335470050000000, 0.001410555000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 74 coordinates: [ 0.875607000000000, 0.335470050000000, 0.001410555000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 75 coordinates: [ 0.375607000000000, 0.335470050000000, 0.501410555000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 76 coordinates: [ 0.875607000000000, 0.335470050000000, 0.501410555000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 77 coordinates: [ 0.124393000000000, 0.664529950000000, 0.251410555000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 78 coordinates: [ 0.624393000000000, 0.664529950000000, 0.251410555000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 79 coordinates: [ 0.124393000000000, 0.664529950000000, 0.751410555000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 80 coordinates: [ 0.624393000000000, 0.664529950000000, 0.751410555000000 ] mass: 78.960000 reduced_to: 53born_effective_charge:- # 1 (K) - [ 0.862061690000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.316437210000000, -0.097670570000000 ] - [ -0.000000000000000, -0.123337580000000, 1.172116420000000 ]- # 2 (K) - [ 0.862061690000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.316437210000000, 0.097670570000000 ] - [ 0.000000000000000, 0.123337580000000, 1.172116420000000 ]- # 3 (K) - [ 1.202209120000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.286500680000000, 0.167370380000000 ] - [ 0.000000000000000, 0.049455750000000, 1.005339840000000 ]- # 4 (K) - [ 1.202209120000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.286500680000000, -0.167370380000000 ] - [ -0.000000000000000, -0.049455750000000, 1.005339840000000 ]- # 5 (Se) - [ 3.302177340000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.538350080000000, 0.873726110000000 ] - [ 0.000000000000000, 1.982798140000000, 0.944074630000000 ]- # 6 (Se) - [ 3.302177340000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.538350080000000, -0.873726110000000 ] - [ -0.000000000000000, -1.982798140000000, 0.944074630000000 ]- # 7 (Se) - [ -2.683224080000000, 0.845910930000000, 1.505014290000001 ] - [ 0.226912310000000, -1.032293900000000, -0.190419380000000 ] - [ 0.974099730000000, -0.474637450000000, -1.560765450000000 ]- # 8 (Se) - [ -2.683224080000000, 0.845910930000000, -1.505014290000001 ] - [ 0.226912310000000, -1.032293900000000, 0.190419380000000 ] - [ -0.974099730000000, 0.474637450000000, -1.560765450000001 ]- # 9 (Se) - [ -2.683224080000000, -0.845910930000000, -1.505014290000001 ] - [ -0.226912310000000, -1.032293900000000, -0.190419380000000 ] - [ -0.974099730000000, -0.474637450000000, -1.560765450000001 ]- # 10 (Se) - [ -2.683224080000000, -0.845910930000000, 1.505014290000001 ] - [ -0.226912310000000, -1.032293900000000, 0.190419380000000 ] - [ 0.974099730000000, 0.474637450000000, -1.560765450000001 ]dielectric_constant: - [ 14.274213740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.884486450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.403673390000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0141578700000000, 0.0174637000000000, -0.0047427600000000 ] - [ 0.0001882500000000, 0.0175217400000000, -0.0047491700000000 ] - [ 0.0000154700000000, 0.0175218000000000, -0.0047491700000000 ] - [ -0.0000173100000000, 0.0175217400000000, -0.0047490700000000 ] - [ -0.0004160800000000, -0.0175210500000000, -0.0047470400000000 ] - [ 0.0000563800000000, -0.0175221300000000, -0.0047492200000000 ] - [ -0.0004160800000000, -0.0175210100000000, -0.0047513300000000 ] - [ 0.0000564100000000, -0.0175222600000000, -0.0047489800000000 ] - [ -0.0000188200000000, 0.0095860900000000, 0.0159507000000000 ] - [ -0.0000023600000000, 0.0095861400000000, 0.0159505700000000 ] - [ -0.0004470900000000, 0.0095860100000000, 0.0159504900000000 ] - [ 0.0001347100000000, 0.0095862600000000, 0.0159509000000000 ] - [ -0.0008555500000000, -0.0095905200000000, 0.0159530600000000 ] - [ 0.0001690200000000, -0.0095858400000000, 0.0159504900000000 ] - [ -0.0000209900000000, -0.0095858500000000, 0.0159506000000000 ] - [ 0.0000188800000000, -0.0095857200000000, 0.0159507300000000 ] - [ 0.0001287800000000, 0.0174332700000000, -0.0046848400000000 ] - [ 0.0001278100000000, 0.0176113000000000, -0.0048123300000000 ] - [ 0.0000055200000000, 0.0175477400000000, -0.0047789300000000 ] - [ 0.0000055700000000, 0.0174964400000000, -0.0047196400000000 ] - [ 0.0000682300000000, -0.0176015500000000, -0.0046142700000000 ] - [ 0.0000678800000000, -0.0174429800000000, -0.0048850000000000 ] - [ 0.0000683000000000, -0.0175249700000000, -0.0049395100000000 ] - [ 0.0000678400000000, -0.0175178600000000, -0.0045591100000000 ] - [ 0.0000764100000000, 0.0095913100000000, 0.0160813600000000 ] - [ 0.0000759000000000, 0.0095810000000000, 0.0158202900000000 ] - [ 0.0013006800000000, 0.0096209600000000, 0.0149863100000000 ] - [ 0.0013138300000000, 0.0095499900000000, 0.0169275400000000 ] - [ 0.0009076300000000, -0.0090175600000000, 0.0164851500000000 ] - [ 0.0009161700000000, -0.0101620100000000, 0.0154096600000000 ] - [ 0.0000028800000000, -0.0096149600000000, 0.0159109500000000 ] - [ 0.0000028100000000, -0.0095575600000000, 0.0159907200000000 ] - [ -0.0019012600000000, -0.0179771000000000, -0.0410465700000000 ] - [ 0.0002182900000000, -0.0179959000000000, -0.0410521800000000 ] - [ -0.0001400200000000, -0.0179961500000000, -0.0410518400000000 ] - [ 0.0001679900000000, -0.0179967500000000, -0.0410521700000000 ] - [ -0.0019863700000000, 0.0179944300000000, -0.0410469800000000 ] - [ 0.0000689400000000, 0.0179960600000000, -0.0410506600000000 ] - [ -0.0009383300000000, 0.0179944400000000, -0.0410549100000000 ] - [ 0.0004019300000000, 0.0179959000000000, -0.0410514500000000 ] - [ -0.0184755000000000, -0.0061652400000000, 0.0149866200000000 ] - [ -0.0185279300000000, -0.0061891000000000, 0.0148280300000000 ] - [ -0.0166322100000000, -0.0029285500000000, 0.0164491100000000 ] - [ -0.0187131100000000, -0.0059791300000000, 0.0148916300000000 ] - [ 0.0186657200000000, 0.0060900000000000, 0.0147441100000000 ] - [ 0.0185333700000000, 0.0061297000000000, 0.0150238500000000 ] - [ 0.0185577100000000, 0.0061211600000000, 0.0150457200000000 ] - [ 0.0183993600000000, 0.0061353600000000, 0.0147471900000000 ] - [ 0.0186815100000000, -0.0061091300000000, 0.0148626300000000 ] - [ 0.0186298500000000, -0.0060851500000000, 0.0150215700000000 ] - [ 0.0204905600000000, -0.0092604000000000, 0.0134333800000000 ] - [ 0.0184480800000000, -0.0062990700000000, 0.0149608600000000 ] - [ -0.0184914800000000, 0.0061835500000000, 0.0151061400000000 ] - [ -0.0186241900000000, 0.0061446900000000, 0.0148264700000000 ] - [ -0.0185993200000000, 0.0061536000000000, 0.0148044700000000 ] - [ -0.0187595400000000, 0.0061388900000000, 0.0151039300000000 ] - [ 0.0009519300000000, -0.0178111900000000, -0.0405936400000000 ] - [ 0.0009476900000000, -0.0181811500000000, -0.0415121600000000 ] - [ -0.0000363400000000, -0.0179681300000000, -0.0409271300000000 ] - [ -0.0000376700000000, -0.0180242000000000, -0.0411757900000000 ] - [ 0.0000407100000000, 0.0179736700000000, -0.0409032900000000 ] - [ 0.0000404800000000, 0.0180190400000000, -0.0411997600000000 ] - [ 0.0004087000000000, 0.0180151400000000, -0.0413992500000000 ] - [ 0.0004062800000000, 0.0179769900000000, -0.0407055800000000 ] - [ -0.0185117900000000, -0.0061549800000000, 0.0148996700000000 ] - [ -0.0186568900000000, -0.0061048300000000, 0.0149721700000000 ] - [ -0.0168509800000000, -0.0054489600000000, 0.0143668500000000 ] - [ -0.0187819100000000, -0.0060651900000000, 0.0149515700000000 ] - [ 0.0212125000000000, 0.0065036400000000, 0.0132312000000000 ] - [ 0.0184429800000000, 0.0061319600000000, 0.0149730500000000 ] - [ 0.0189624000000000, 0.0061254200000000, 0.0150472900000000 ] - [ 0.0183752900000000, 0.0062116500000000, 0.0149576500000000 ] - [ 0.0186457100000000, -0.0061192700000000, 0.0149501800000000 ] - [ 0.0185012500000000, -0.0061689500000000, 0.0148783900000000 ] - [ 0.0203322700000000, -0.0068744500000000, 0.0154993300000000 ] - [ 0.0183762900000000, -0.0062080400000000, 0.0148984500000000 ] - [ -0.0159752600000000, 0.0057898500000000, 0.0165539200000000 ] - [ -0.0187146500000000, 0.0061420600000000, 0.0148759700000000 ] - [ -0.0181944900000000, 0.0061495100000000, 0.0148015000000000 ] - [ -0.0187817400000000, 0.0060626800000000, 0.0148913000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0100440700000000, -0.0068251600000000 ] - [ 0.0000000000000000, 0.0172507300000000, -0.0047153200000000 ] - [ 0.0000000000000000, 0.0173539300000000, -0.0047389300000000 ] - [ 0.0000000000000000, 0.0173096100000000, -0.0047568700000000 ] - [ 0.0000000000000000, -0.0175863500000000, -0.0037173500000000 ] - [ 0.0000000000000000, -0.0177559400000000, -0.0047867800000000 ] - [ 0.0000000000000000, -0.0175869100000000, -0.0058238300000000 ] - [ 0.0000000000000000, -0.0177556900000000, -0.0047423700000000 ] - [ 0.0000000000000000, 0.0097621800000000, 0.0160340200000000 ] - [ 0.0000000000000000, 0.0097959600000000, 0.0159422600000000 ] - [ 0.0000000000000000, 0.0103070400000000, 0.0159382300000000 ] - [ 0.0000000000000000, 0.0098519700000000, 0.0160662300000000 ] - [ 0.0000000000000000, -0.0063512600000000, 0.0140540000000000 ] - [ 0.0000000000000000, -0.0093623700000000, 0.0158678700000000 ] - [ 0.0000000000000000, -0.0093852300000000, 0.0158995400000000 ] - [ 0.0000000000000000, -0.0093545500000000, 0.0159107000000000 ] - [ 0.0000894200000000, 0.0180164000000000, -0.0047805600000000 ] - [ -0.0000894200000000, 0.0180164000000000, -0.0047805600000000 ] - [ -0.0000256000000000, 0.0177238300000000, -0.0047771200000000 ] - [ 0.0000256000000000, 0.0177238300000000, -0.0047771200000000 ] - [ -0.0000034700000000, -0.0172438400000000, -0.0047967100000000 ] - [ 0.0000034700000000, -0.0172438400000000, -0.0047967100000000 ] - [ -0.0000790700000000, -0.0172428400000000, -0.0045708000000000 ] - [ 0.0000790700000000, -0.0172428400000000, -0.0045708000000000 ] - [ -0.0000441200000000, 0.0093983400000000, 0.0158872700000000 ] - [ 0.0000441200000000, 0.0093983400000000, 0.0158872700000000 ] - [ 0.0000718700000000, 0.0089692900000000, 0.0158777400000000 ] - [ -0.0000718700000000, 0.0089692900000000, 0.0158777400000000 ] - [ 0.0006090500000000, -0.0097642600000000, 0.0163434200000000 ] - [ -0.0006090500000000, -0.0097642600000000, 0.0163434200000000 ] - [ -0.0000291400000000, -0.0098112700000000, 0.0159639300000000 ] - [ 0.0000291400000000, -0.0098112700000000, 0.0159639300000000 ] - [ 0.0000000000000000, -0.0085330700000000, -0.0385799200000000 ] - [ 0.0000000000000000, -0.0179260300000000, -0.0409726700000000 ] - [ 0.0000000000000000, -0.0180153500000000, -0.0411844200000000 ] - [ 0.0000000000000000, -0.0182558200000000, -0.0413863800000000 ] - [ 0.0000000000000000, 0.0185649600000000, -0.0414282700000000 ] - [ 0.0000000000000000, 0.0182034400000000, -0.0408909900000000 ] - [ 0.0000000000000000, 0.0186479000000000, -0.0387944200000000 ] - [ 0.0000000000000000, 0.0179156800000000, -0.0408153500000000 ] - [ -0.0185119100000000, -0.0062908300000000, 0.0148815300000000 ] - [ -0.0184228000000000, -0.0063339700000000, 0.0148867700000000 ] - [ -0.0159990200000000, -0.0013647100000000, 0.0170636000000000 ] - [ -0.0183151200000000, -0.0062502500000000, 0.0149609900000000 ] - [ 0.0186894100000000, 0.0057271100000000, 0.0149841600000000 ] - [ 0.0186697200000000, 0.0060497500000000, 0.0149302100000000 ] - [ 0.0186214100000000, 0.0059211200000000, 0.0151241300000000 ] - [ 0.0191220400000000, 0.0059275400000000, 0.0152445100000000 ] - [ 0.0185119100000000, -0.0062908300000000, 0.0148815300000000 ] - [ 0.0184228000000000, -0.0063339700000000, 0.0148867700000000 ] - [ 0.0159990200000000, -0.0013647100000000, 0.0170636000000000 ] - [ 0.0183151200000000, -0.0062502500000000, 0.0149609900000000 ] - [ -0.0186894100000000, 0.0057271100000000, 0.0149841600000000 ] - [ -0.0186697200000000, 0.0060497500000000, 0.0149302100000000 ] - [ -0.0186214100000000, 0.0059211200000000, 0.0151241300000000 ] - [ -0.0191220400000000, 0.0059275400000000, 0.0152445100000000 ] - [ -0.0010845100000000, -0.0183234300000000, -0.0419882100000000 ] - [ 0.0010845100000000, -0.0183234300000000, -0.0419882100000000 ] - [ -0.0000732200000000, -0.0179247200000000, -0.0408760000000000 ] - [ 0.0000732200000000, -0.0179247200000000, -0.0408760000000000 ] - [ 0.0000047400000000, 0.0178613800000000, -0.0412273300000000 ] - [ -0.0000047400000000, 0.0178613800000000, -0.0412273300000000 ] - [ 0.0007820900000000, 0.0181363900000000, -0.0417759500000000 ] - [ -0.0007820900000000, 0.0181363900000000, -0.0417759500000000 ] - [ -0.0187201700000000, -0.0060133800000000, 0.0149353400000000 ] - [ -0.0188273500000000, -0.0059216300000000, 0.0151071500000000 ] - [ -0.0172431000000000, -0.0044299700000000, 0.0140995900000000 ] - [ -0.0184981800000000, -0.0061071100000000, 0.0148752100000000 ] - [ 0.0190437400000000, 0.0069263800000000, 0.0144994200000000 ] - [ 0.0186502000000000, 0.0062198200000000, 0.0149292300000000 ] - [ 0.0183810700000000, 0.0063418100000000, 0.0145972700000000 ] - [ 0.0184719500000000, 0.0062776400000000, 0.0148242800000000 ] - [ 0.0187201700000000, -0.0060133800000000, 0.0149353400000000 ] - [ 0.0188273500000000, -0.0059216300000000, 0.0151071500000000 ] - [ 0.0172431000000000, -0.0044299700000000, 0.0140995900000000 ] - [ 0.0184981800000000, -0.0061071100000000, 0.0148752100000000 ] - [ -0.0190437400000000, 0.0069263800000000, 0.0144994200000000 ] - [ -0.0186502000000000, 0.0062198200000000, 0.0149292300000000 ] - [ -0.0183810700000000, 0.0063418100000000, 0.0145972700000000 ] - [ -0.0184719500000000, 0.0062776400000000, 0.0148242800000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0453020900000000, -0.0027900500000000 ] - [ 0.0000000000000000, 0.0177936700000000, -0.0047827700000000 ] - [ 0.0000000000000000, 0.0176906500000000, -0.0047590700000000 ] - [ 0.0000000000000000, 0.0177346600000000, -0.0047416800000000 ] - [ 0.0000000000000000, -0.0174541200000000, -0.0057862200000000 ] - [ 0.0000000000000000, -0.0172877600000000, -0.0047113500000000 ] - [ 0.0000000000000000, -0.0174546800000000, -0.0036698300000000 ] - [ 0.0000000000000000, -0.0172875400000000, -0.0047557500000000 ] - [ 0.0000000000000000, 0.0094090500000000, 0.0158663300000000 ] - [ 0.0000000000000000, 0.0093755500000000, 0.0159589600000000 ] - [ 0.0000000000000000, 0.0088612000000000, 0.0159622100000000 ] - [ 0.0000000000000000, 0.0093191800000000, 0.0158348200000000 ] - [ 0.0000000000000000, -0.0127881900000000, 0.0178234900000000 ] - [ 0.0000000000000000, -0.0098097700000000, 0.0160340100000000 ] - [ 0.0000000000000000, -0.0097873000000000, 0.0160018900000000 ] - [ 0.0000000000000000, -0.0098179700000000, 0.0159906200000000 ] - [ -0.0000885800000000, 0.0170254800000000, -0.0047161200000000 ] - [ 0.0000885800000000, 0.0170254800000000, -0.0047161200000000 ] - [ 0.0000257200000000, 0.0173195400000000, -0.0047211100000000 ] - [ -0.0000257200000000, 0.0173195400000000, -0.0047211100000000 ] - [ 0.0000036500000000, -0.0178017400000000, -0.0047017800000000 ] - [ -0.0000036500000000, -0.0178017400000000, -0.0047017800000000 ] - [ 0.0000794900000000, -0.0178007400000000, -0.0049286900000000 ] - [ -0.0000794900000000, -0.0178007400000000, -0.0049286900000000 ] - [ 0.0000448300000000, 0.0097746700000000, 0.0160146000000000 ] - [ -0.0000448300000000, 0.0097746700000000, 0.0160146000000000 ] - [ -0.0000686500000000, 0.0102035900000000, 0.0160212600000000 ] - [ 0.0000686500000000, 0.0102035900000000, 0.0160212600000000 ] - [ -0.0006110800000000, -0.0094052000000000, 0.0155570000000000 ] - [ 0.0006110800000000, -0.0094052000000000, 0.0155570000000000 ] - [ 0.0000290200000000, -0.0093601800000000, 0.0159375300000000 ] - [ -0.0000290200000000, -0.0093601800000000, 0.0159375300000000 ] - [ 0.0000000000000000, -0.0278367200000000, -0.0435568700000000 ] - [ 0.0000000000000000, -0.0180659300000000, -0.0411312500000000 ] - [ 0.0000000000000000, -0.0179770200000000, -0.0409187800000000 ] - [ 0.0000000000000000, -0.0177360400000000, -0.0407166900000000 ] - [ 0.0000000000000000, 0.0174260500000000, -0.0406669600000000 ] - [ 0.0000000000000000, 0.0177895600000000, -0.0412111500000000 ] - [ 0.0000000000000000, 0.0173401800000000, -0.0432990500000000 ] - [ 0.0000000000000000, 0.0180764100000000, -0.0412877000000000 ] - [ -0.0186443200000000, -0.0059831300000000, 0.0149670700000000 ] - [ -0.0187348400000000, -0.0059403800000000, 0.0149633800000000 ] - [ -0.0210399000000000, -0.0107661200000000, 0.0128548200000000 ] - [ -0.0188459500000000, -0.0060235600000000, 0.0148896300000000 ] - [ 0.0184696200000000, 0.0065502300000000, 0.0148687100000000 ] - [ 0.0184873100000000, 0.0062247600000000, 0.0149193700000000 ] - [ 0.0185354100000000, 0.0063549600000000, 0.0147251400000000 ] - [ 0.0180332500000000, 0.0063481000000000, 0.0146048000000000 ] - [ 0.0186443200000000, -0.0059831300000000, 0.0149670700000000 ] - [ 0.0187348400000000, -0.0059403800000000, 0.0149633800000000 ] - [ 0.0210399000000000, -0.0107661200000000, 0.0128548200000000 ] - [ 0.0188459500000000, -0.0060235600000000, 0.0148896300000000 ] - [ -0.0184696200000000, 0.0065502300000000, 0.0148687100000000 ] - [ -0.0184873100000000, 0.0062247600000000, 0.0149193700000000 ] - [ -0.0185354100000000, 0.0063549600000000, 0.0147251400000000 ] - [ -0.0180332500000000, 0.0063481000000000, 0.0146048000000000 ] - [ 0.0010864000000000, -0.0176697800000000, -0.0401191500000000 ] - [ -0.0010864000000000, -0.0176697800000000, -0.0401191500000000 ] - [ 0.0000743600000000, -0.0180669600000000, -0.0412281100000000 ] - [ -0.0000743600000000, -0.0180669600000000, -0.0412281100000000 ] - [ -0.0000052300000000, 0.0181317100000000, -0.0408758700000000 ] - [ 0.0000052300000000, 0.0181317100000000, -0.0408758700000000 ] - [ -0.0007847100000000, 0.0178545900000000, -0.0403246700000000 ] - [ 0.0007847100000000, 0.0178545900000000, -0.0403246700000000 ] - [ -0.0184367800000000, -0.0062612600000000, 0.0149147600000000 ] - [ -0.0183294500000000, -0.0063533500000000, 0.0147425900000000 ] - [ -0.0199575700000000, -0.0079263500000000, 0.0157689900000000 ] - [ -0.0186596700000000, -0.0061673200000000, 0.0149751700000000 ] - [ 0.0181124500000000, 0.0053463400000000, 0.0153480700000000 ] - [ 0.0185080300000000, 0.0060544800000000, 0.0149211000000000 ] - [ 0.0187756900000000, 0.0059338600000000, 0.0152519400000000 ] - [ 0.0186853800000000, 0.0059961400000000, 0.0150259900000000 ] - [ 0.0184367800000000, -0.0062612600000000, 0.0149147600000000 ] - [ 0.0183294500000000, -0.0063533500000000, 0.0147425900000000 ] - [ 0.0199575700000000, -0.0079263500000000, 0.0157689900000000 ] - [ 0.0186596700000000, -0.0061673200000000, 0.0149751700000000 ] - [ -0.0181124500000000, 0.0053463400000000, 0.0153480700000000 ] - [ -0.0185080300000000, 0.0060544800000000, 0.0149211000000000 ] - [ -0.0187756900000000, 0.0059338600000000, 0.0152519400000000 ] - [ -0.0186853800000000, 0.0059961400000000, 0.0150259900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0154439200000000, -0.0199289300000000 ] - [ 0.0000000000000000, 0.0175555000000000, -0.0047441000000000 ] - [ 0.0000000000000000, 0.0175315900000000, -0.0044614500000000 ] - [ 0.0000000000000000, 0.0175139900000000, -0.0047875600000000 ] - [ 0.0000000000000000, -0.0164513100000000, -0.0032966900000000 ] - [ 0.0000000000000000, -0.0175288200000000, -0.0047426700000000 ] - [ 0.0000000000000000, -0.0185633100000000, -0.0032808200000000 ] - [ 0.0000000000000000, -0.0174846300000000, -0.0047426200000000 ] - [ 0.0000000000000000, 0.0095262000000000, 0.0160083300000000 ] - [ 0.0000000000000000, 0.0096042700000000, 0.0159569500000000 ] - [ 0.0000000000000000, 0.0095941700000000, 0.0159612500000000 ] - [ 0.0000000000000000, 0.0095373500000000, 0.0159596500000000 ] - [ 0.0000000000000000, -0.0113841300000000, 0.0160185000000000 ] - [ 0.0000000000000000, -0.0095843700000000, 0.0159843000000000 ] - [ 0.0000000000000000, -0.0095139800000000, 0.0160752600000000 ] - [ 0.0000000000000000, -0.0096155900000000, 0.0158973000000000 ] - [ -0.0000632700000000, 0.0174897200000000, -0.0047881400000000 ] - [ 0.0000632700000000, 0.0174897200000000, -0.0047881400000000 ] - [ 0.0000295500000000, 0.0174941700000000, -0.0047314300000000 ] - [ -0.0000295500000000, 0.0174941700000000, -0.0047314300000000 ] - [ 0.0001900900000000, -0.0177008700000000, -0.0047174400000000 ] - [ -0.0001900900000000, -0.0177008700000000, -0.0047174400000000 ] - [ -0.0001356000000000, -0.0174738600000000, -0.0047179200000000 ] - [ 0.0001356000000000, -0.0174738600000000, -0.0047179200000000 ] - [ 0.0001847900000000, 0.0096614900000000, 0.0161466700000000 ] - [ -0.0001847900000000, 0.0096614900000000, 0.0161466700000000 ] - [ -0.0009510900000000, 0.0096104000000000, 0.0161543600000000 ] - [ 0.0009510900000000, 0.0096104000000000, 0.0161543600000000 ] - [ 0.0005274900000000, -0.0092118200000000, 0.0158351200000000 ] - [ -0.0005274900000000, -0.0092118200000000, 0.0158351200000000 ] - [ -0.0000704600000000, -0.0096342500000000, 0.0160026900000000 ] - [ 0.0000704600000000, -0.0096342500000000, 0.0160026900000000 ] - [ 0.0000000000000000, -0.0167260300000000, -0.0417728900000000 ] - [ 0.0000000000000000, -0.0180001400000000, -0.0411395200000000 ] - [ 0.0000000000000000, -0.0179585900000000, -0.0409493700000000 ] - [ 0.0000000000000000, -0.0179832400000000, -0.0409807700000000 ] - [ 0.0000000000000000, 0.0174417400000000, -0.0389962100000000 ] - [ 0.0000000000000000, 0.0178539200000000, -0.0407614800000000 ] - [ 0.0000000000000000, 0.0197713900000000, -0.0383889200000000 ] - [ 0.0000000000000000, 0.0181481100000000, -0.0412537600000000 ] - [ -0.0183283500000000, -0.0061774500000000, 0.0146052900000000 ] - [ -0.0183093200000000, -0.0062688000000000, 0.0147489100000000 ] - [ -0.0173136300000000, -0.0041671900000000, 0.0161450800000000 ] - [ -0.0187733900000000, -0.0060202500000000, 0.0151577700000000 ] - [ 0.0184780200000000, 0.0060809900000000, 0.0149946900000000 ] - [ 0.0185990300000000, 0.0061235100000000, 0.0149274500000000 ] - [ 0.0186774500000000, 0.0061590800000000, 0.0148764600000000 ] - [ 0.0185691400000000, 0.0061265800000000, 0.0149105900000000 ] - [ 0.0183283500000000, -0.0061774500000000, 0.0146052900000000 ] - [ 0.0183093200000000, -0.0062688000000000, 0.0147489100000000 ] - [ 0.0173136300000000, -0.0041671900000000, 0.0161450800000000 ] - [ 0.0187733900000000, -0.0060202500000000, 0.0151577700000000 ] - [ -0.0184780200000000, 0.0060809900000000, 0.0149946900000000 ] - [ -0.0185990300000000, 0.0061235100000000, 0.0149274500000000 ] - [ -0.0186774500000000, 0.0061590800000000, 0.0148764600000000 ] - [ -0.0185691400000000, 0.0061265800000000, 0.0149105900000000 ] - [ 0.0002903100000000, -0.0184787200000000, -0.0417829900000000 ] - [ -0.0002903100000000, -0.0184787200000000, -0.0417829900000000 ] - [ -0.0002244700000000, -0.0175842700000000, -0.0408070500000000 ] - [ 0.0002244700000000, -0.0175842700000000, -0.0408070500000000 ] - [ 0.0000825200000000, 0.0180303500000000, -0.0409463400000000 ] - [ -0.0000825200000000, 0.0180303500000000, -0.0409463400000000 ] - [ -0.0000914600000000, 0.0180493200000000, -0.0410356000000000 ] - [ 0.0000914600000000, 0.0180493200000000, -0.0410356000000000 ] - [ -0.0185642600000000, -0.0061910400000000, 0.0147617100000000 ] - [ -0.0185300300000000, -0.0061653600000000, 0.0148973800000000 ] - [ -0.0190627500000000, -0.0067280900000000, 0.0159067500000000 ] - [ -0.0186170100000000, -0.0061339900000000, 0.0149825800000000 ] - [ 0.0161238900000000, 0.0058033200000000, 0.0172268800000000 ] - [ 0.0184109800000000, 0.0062614700000000, 0.0148243700000000 ] - [ 0.0187765100000000, 0.0056842000000000, 0.0146425700000000 ] - [ 0.0187477500000000, 0.0059973600000000, 0.0149627100000000 ] - [ 0.0185642600000000, -0.0061910400000000, 0.0147617100000000 ] - [ 0.0185300300000000, -0.0061653600000000, 0.0148973800000000 ] - [ 0.0190627500000000, -0.0067280900000000, 0.0159067500000000 ] - [ 0.0186170100000000, -0.0061339900000000, 0.0149825800000000 ] - [ -0.0161238900000000, 0.0058033200000000, 0.0172268800000000 ] - [ -0.0184109800000000, 0.0062614700000000, 0.0148243700000000 ] - [ -0.0187765100000000, 0.0056842000000000, 0.0146425700000000 ] - [ -0.0187477500000000, 0.0059973600000000, 0.0149627100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0194772100000000, 0.0105544400000000 ] - [ 0.0000000000000000, 0.0174880000000000, -0.0047541800000000 ] - [ 0.0000000000000000, 0.0175113700000000, -0.0050363800000000 ] - [ 0.0000000000000000, 0.0175291200000000, -0.0047105200000000 ] - [ 0.0000000000000000, -0.0186052200000000, -0.0062183600000000 ] - [ 0.0000000000000000, -0.0175152900000000, -0.0047556600000000 ] - [ 0.0000000000000000, -0.0164943600000000, -0.0062024500000000 ] - [ 0.0000000000000000, -0.0175599500000000, -0.0047556200000000 ] - [ 0.0000000000000000, 0.0096459300000000, 0.0158926200000000 ] - [ 0.0000000000000000, 0.0095681900000000, 0.0159443100000000 ] - [ 0.0000000000000000, 0.0095788900000000, 0.0159381600000000 ] - [ 0.0000000000000000, 0.0096345900000000, 0.0159415600000000 ] - [ 0.0000000000000000, -0.0077823500000000, 0.0158906000000000 ] - [ 0.0000000000000000, -0.0095871900000000, 0.0159173100000000 ] - [ 0.0000000000000000, -0.0096569500000000, 0.0158259300000000 ] - [ 0.0000000000000000, -0.0095555100000000, 0.0160037400000000 ] - [ 0.0000642200000000, 0.0175540600000000, -0.0047091000000000 ] - [ -0.0000642200000000, 0.0175540600000000, -0.0047091000000000 ] - [ -0.0000297400000000, 0.0175501100000000, -0.0047670200000000 ] - [ 0.0000297400000000, 0.0175501100000000, -0.0047670200000000 ] - [ -0.0001903100000000, -0.0173429000000000, -0.0047809300000000 ] - [ 0.0001903100000000, -0.0173429000000000, -0.0047809300000000 ] - [ 0.0001351100000000, -0.0175687100000000, -0.0047814100000000 ] - [ -0.0001351100000000, -0.0175687100000000, -0.0047814100000000 ] - [ -0.0001849400000000, 0.0095105100000000, 0.0157543400000000 ] - [ 0.0001849400000000, 0.0095105100000000, 0.0157543400000000 ] - [ 0.0009467800000000, 0.0095610000000000, 0.0157437100000000 ] - [ -0.0009467800000000, 0.0095610000000000, 0.0157437100000000 ] - [ -0.0005287700000000, -0.0099605500000000, 0.0160686400000000 ] - [ 0.0005287700000000, -0.0099605500000000, 0.0160686400000000 ] - [ 0.0000697500000000, -0.0095386800000000, 0.0158989500000000 ] - [ -0.0000697500000000, -0.0095386800000000, 0.0158989500000000 ] - [ 0.0000000000000000, -0.0192437900000000, -0.0403157400000000 ] - [ 0.0000000000000000, -0.0179913500000000, -0.0409632000000000 ] - [ 0.0000000000000000, -0.0180337800000000, -0.0411559800000000 ] - [ 0.0000000000000000, -0.0180104200000000, -0.0411241500000000 ] - [ 0.0000000000000000, 0.0185503000000000, -0.0431126400000000 ] - [ 0.0000000000000000, 0.0181367200000000, -0.0413411300000000 ] - [ 0.0000000000000000, 0.0162763600000000, -0.0436031200000000 ] - [ 0.0000000000000000, 0.0178436700000000, -0.0408491400000000 ] - [ -0.0188295600000000, -0.0060959600000000, 0.0152425800000000 ] - [ -0.0188459700000000, -0.0060064700000000, 0.0151001700000000 ] - [ -0.0198337200000000, -0.0080977900000000, 0.0136949300000000 ] - [ -0.0183836400000000, -0.0062538700000000, 0.0146906500000000 ] - [ 0.0186803400000000, 0.0061937300000000, 0.0148552900000000 ] - [ 0.0185580000000000, 0.0061509200000000, 0.0149219700000000 ] - [ 0.0184806200000000, 0.0061159500000000, 0.0149744700000000 ] - [ 0.0185902200000000, 0.0061478100000000, 0.0149410400000000 ] - [ 0.0188295600000000, -0.0060959600000000, 0.0152425800000000 ] - [ 0.0188459700000000, -0.0060064700000000, 0.0151001700000000 ] - [ 0.0198337200000000, -0.0080977900000000, 0.0136949300000000 ] - [ 0.0183836400000000, -0.0062538700000000, 0.0146906500000000 ] - [ -0.0186803400000000, 0.0061937300000000, 0.0148552900000000 ] - [ -0.0185580000000000, 0.0061509200000000, 0.0149219700000000 ] - [ -0.0184806200000000, 0.0061159500000000, 0.0149744700000000 ] - [ -0.0185902200000000, 0.0061478100000000, 0.0149410400000000 ] - [ -0.0002891900000000, -0.0175134800000000, -0.0403128900000000 ] - [ 0.0002891900000000, -0.0175134800000000, -0.0403128900000000 ] - [ 0.0002230100000000, -0.0184072600000000, -0.0412952100000000 ] - [ -0.0002230100000000, -0.0184072600000000, -0.0412952100000000 ] - [ -0.0000835600000000, 0.0179615000000000, -0.0411572100000000 ] - [ 0.0000835600000000, 0.0179615000000000, -0.0411572100000000 ] - [ 0.0000947500000000, 0.0179427300000000, -0.0410708100000000 ] - [ -0.0000947500000000, 0.0179427300000000, -0.0410708100000000 ] - [ -0.0185931000000000, -0.0060823300000000, 0.0150893200000000 ] - [ -0.0186284700000000, -0.0061082500000000, 0.0149534600000000 ] - [ -0.0181019400000000, -0.0055579200000000, 0.0139437200000000 ] - [ -0.0185396400000000, -0.0061404000000000, 0.0148671000000000 ] - [ 0.0211234800000000, 0.0065047300000000, 0.0125111700000000 ] - [ 0.0187463200000000, 0.0060136700000000, 0.0150247300000000 ] - [ 0.0183810000000000, 0.0065886900000000, 0.0152057100000000 ] - [ 0.0184097000000000, 0.0062770800000000, 0.0148874400000000 ] - [ 0.0185931000000000, -0.0060823300000000, 0.0150893200000000 ] - [ 0.0186284700000000, -0.0061082500000000, 0.0149534600000000 ] - [ 0.0181019400000000, -0.0055579200000000, 0.0139437200000000 ] - [ 0.0185396400000000, -0.0061404000000000, 0.0148671000000000 ] - [ -0.0211234800000000, 0.0065047300000000, 0.0125111700000000 ] - [ -0.0187463200000000, 0.0060136700000000, 0.0150247300000000 ] - [ -0.0183810000000000, 0.0065886900000000, 0.0152057100000000 ] - [ -0.0184097000000000, 0.0062770800000000, 0.0148874400000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000188000000000, 0.0175220800000000, -0.0047492200000000 ] - [ -0.0000023200000000, 0.0175222100000000, -0.0047489800000000 ] - [ -0.0004470700000000, 0.0175214200000000, -0.0047492000000000 ] - [ 0.0001347100000000, 0.0175221800000000, -0.0047493600000000 ] - [ -0.0008555500000000, -0.0175266600000000, -0.0047515200000000 ] - [ 0.0001690300000000, -0.0175217100000000, -0.0047491100000000 ] - [ -0.0000210000000000, -0.0175216600000000, -0.0047491800000000 ] - [ 0.0000189000000000, -0.0175215600000000, -0.0047491700000000 ] - [ -0.0124699600000000, 0.0095646600000000, 0.0159082300000000 ] - [ 0.0002231900000000, 0.0095858400000000, 0.0159508600000000 ] - [ -0.0000137400000000, 0.0095858800000000, 0.0159505200000000 ] - [ -0.0000048100000000, 0.0095857100000000, 0.0159505200000000 ] - [ -0.0005175600000000, -0.0095851500000000, 0.0159483300000000 ] - [ 0.0000870000000000, -0.0095861800000000, 0.0159509200000000 ] - [ -0.0005175600000000, -0.0095844600000000, 0.0159535000000000 ] - [ 0.0000870000000000, -0.0095863300000000, 0.0159504400000000 ] - [ 0.0000763700000000, 0.0175665200000000, -0.0049341900000000 ] - [ 0.0000759700000000, 0.0174775100000000, -0.0045644600000000 ] - [ 0.0013009500000000, 0.0174517200000000, -0.0038060900000000 ] - [ 0.0013135600000000, 0.0175922400000000, -0.0057040100000000 ] - [ 0.0009076200000000, -0.0169158200000000, -0.0052740000000000 ] - [ 0.0009161900000000, -0.0181359600000000, -0.0042177700000000 ] - [ 0.0000028400000000, -0.0175513600000000, -0.0046792400000000 ] - [ 0.0000028600000000, -0.0174931600000000, -0.0048194200000000 ] - [ 0.0001591600000000, 0.0095950300000000, 0.0158586900000000 ] - [ 0.0001586600000000, 0.0095768400000000, 0.0160421100000000 ] - [ 0.0000095700000000, 0.0095886900000000, 0.0159830100000000 ] - [ 0.0000095200000000, 0.0095836800000000, 0.0159184100000000 ] - [ 0.0000784200000000, -0.0097319700000000, 0.0158338300000000 ] - [ 0.0000778100000000, -0.0094399700000000, 0.0160681200000000 ] - [ 0.0000783600000000, -0.0095688900000000, 0.0161053500000000 ] - [ 0.0000778200000000, -0.0096021400000000, 0.0157964300000000 ] - [ -0.0010447500000000, -0.0179966200000000, -0.0410514400000000 ] - [ 0.0003579800000000, -0.0179951900000000, -0.0410506700000000 ] - [ -0.0017530100000000, -0.0180037900000000, -0.0410369400000000 ] - [ 0.0002014500000000, -0.0179968000000000, -0.0410514400000000 ] - [ -0.0008938600000000, 0.0179955500000000, -0.0410512700000000 ] - [ 0.0003481200000000, 0.0179959000000000, -0.0410515400000000 ] - [ -0.0001682400000000, 0.0179960800000000, -0.0410513700000000 ] - [ 0.0000935600000000, 0.0179956300000000, -0.0410521500000000 ] - [ -0.0179248600000000, -0.0073306300000000, 0.0145372900000000 ] - [ -0.0187906400000000, -0.0061797400000000, 0.0148719900000000 ] - [ -0.0186020900000000, -0.0060834700000000, 0.0149482900000000 ] - [ -0.0185501000000000, -0.0061989000000000, 0.0148984500000000 ] - [ 0.0203137000000000, 0.0053275000000000, 0.0120753800000000 ] - [ 0.0185346700000000, 0.0059014800000000, 0.0148864900000000 ] - [ 0.0185534100000000, 0.0062081200000000, 0.0147006300000000 ] - [ 0.0185763300000000, 0.0060790300000000, 0.0150831100000000 ] - [ 0.0192040300000000, -0.0049815200000000, 0.0152900400000000 ] - [ 0.0183656900000000, -0.0060930900000000, 0.0149789800000000 ] - [ 0.0185552300000000, -0.0061907100000000, 0.0149019600000000 ] - [ 0.0186073500000000, -0.0060750400000000, 0.0149517200000000 ] - [ -0.0168095100000000, 0.0069767100000000, 0.0178532100000000 ] - [ -0.0186281600000000, 0.0063663600000000, 0.0149638900000000 ] - [ -0.0186035900000000, 0.0060665500000000, 0.0151507100000000 ] - [ -0.0185806700000000, 0.0061954700000000, 0.0147675600000000 ] - [ -0.0000082100000000, -0.0179647400000000, -0.0409642500000000 ] - [ -0.0000086200000000, -0.0180274500000000, -0.0411393700000000 ] - [ 0.0009105400000000, -0.0180461500000000, -0.0405370300000000 ] - [ 0.0009096400000000, -0.0179531400000000, -0.0415663700000000 ] - [ 0.0011799800000000, 0.0177762000000000, -0.0407398700000000 ] - [ 0.0011809300000000, 0.0182254500000000, -0.0413639900000000 ] - [ 0.0000500800000000, 0.0179315200000000, -0.0408937700000000 ] - [ 0.0000493900000000, 0.0180605800000000, -0.0412094500000000 ] - [ -0.0169473800000000, -0.0073828800000000, 0.0150484800000000 ] - [ -0.0188242400000000, -0.0061497900000000, 0.0149483400000000 ] - [ -0.0182744500000000, -0.0061287100000000, 0.0148629500000000 ] - [ -0.0187460800000000, -0.0060943000000000, 0.0149525200000000 ] - [ 0.0189591100000000, 0.0061193700000000, 0.0149802200000000 ] - [ 0.0183867000000000, 0.0061481800000000, 0.0149408900000000 ] - [ 0.0186595600000000, 0.0061598900000000, 0.0150602000000000 ] - [ 0.0184118300000000, 0.0061770600000000, 0.0148660100000000 ] - [ 0.0202370100000000, -0.0048413500000000, 0.0147778200000000 ] - [ 0.0183343400000000, -0.0061254200000000, 0.0149017900000000 ] - [ 0.0188827800000000, -0.0061451500000000, 0.0149879600000000 ] - [ 0.0184104100000000, -0.0061810400000000, 0.0148969100000000 ] - [ -0.0181984800000000, 0.0061545300000000, 0.0148692800000000 ] - [ -0.0187710700000000, 0.0061264700000000, 0.0149088600000000 ] - [ -0.0184978600000000, 0.0061148000000000, 0.0147900200000000 ] - [ -0.0187450500000000, 0.0060979600000000, 0.0149846400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0176979700000000, -0.0048086500000000 ] - [ 0.0000000000000000, 0.0177317500000000, -0.0047309000000000 ] - [ 0.0000000000000000, 0.0182436300000000, -0.0047419700000000 ] - [ 0.0000000000000000, 0.0177874900000000, -0.0047977600000000 ] - [ 0.0000000000000000, -0.0142879900000000, -0.0029360800000000 ] - [ 0.0000000000000000, -0.0172988200000000, -0.0047505000000000 ] - [ 0.0000000000000000, -0.0173212300000000, -0.0048201500000000 ] - [ 0.0000000000000000, -0.0172904900000000, -0.0047191400000000 ] - [ 0.0000000000000000, -0.0075445000000000, 0.0155157100000000 ] - [ 0.0000000000000000, 0.0093292900000000, 0.0158430500000000 ] - [ 0.0000000000000000, 0.0094403700000000, 0.0158945700000000 ] - [ 0.0000000000000000, 0.0093852400000000, 0.0159666900000000 ] - [ 0.0000000000000000, -0.0096683600000000, 0.0148937500000000 ] - [ 0.0000000000000000, -0.0098047600000000, 0.0160004300000000 ] - [ 0.0000000000000000, -0.0096689500000000, 0.0169965700000000 ] - [ 0.0000000000000000, -0.0098049700000000, 0.0160061800000000 ] - [ -0.0000050200000000, 0.0173341100000000, -0.0046739500000000 ] - [ 0.0000050200000000, 0.0173341100000000, -0.0046739500000000 ] - [ -0.0000337200000000, 0.0169048300000000, -0.0047230900000000 ] - [ 0.0000337200000000, 0.0169048300000000, -0.0047230900000000 ] - [ 0.0005715300000000, -0.0176999700000000, -0.0051229200000000 ] - [ -0.0005715300000000, -0.0176999700000000, -0.0051229200000000 ] - [ -0.0000287000000000, -0.0177472000000000, -0.0047016600000000 ] - [ 0.0000287000000000, -0.0177472000000000, -0.0047016600000000 ] - [ -0.0000093700000000, 0.0100316500000000, 0.0160220100000000 ] - [ 0.0000093700000000, 0.0100316500000000, 0.0160220100000000 ] - [ -0.0000024900000000, 0.0097585000000000, 0.0159987500000000 ] - [ 0.0000024900000000, 0.0097585000000000, 0.0159987500000000 ] - [ 0.0000166600000000, -0.0093227900000000, 0.0159471600000000 ] - [ -0.0000166600000000, -0.0093227900000000, 0.0159471600000000 ] - [ -0.0001457700000000, -0.0093219200000000, 0.0157878300000000 ] - [ 0.0001457700000000, -0.0093219200000000, 0.0157878300000000 ] - [ 0.0000000000000000, -0.0179156700000000, -0.0409099700000000 ] - [ 0.0000000000000000, -0.0178372200000000, -0.0408271800000000 ] - [ 0.0000000000000000, -0.0155816800000000, -0.0460372300000000 ] - [ 0.0000000000000000, -0.0181238200000000, -0.0410698200000000 ] - [ 0.0000000000000000, 0.0177682500000000, -0.0414067400000000 ] - [ 0.0000000000000000, 0.0180845400000000, -0.0412377400000000 ] - [ 0.0000000000000000, 0.0178390800000000, -0.0411500700000000 ] - [ 0.0000000000000000, 0.0177055600000000, -0.0412686100000000 ] - [ -0.0199436600000000, -0.0035293300000000, 0.0156341300000000 ] - [ -0.0187967000000000, -0.0060638500000000, 0.0149749600000000 ] - [ -0.0186313100000000, -0.0060113400000000, 0.0150186700000000 ] - [ -0.0187462800000000, -0.0059604900000000, 0.0149972000000000 ] - [ 0.0178355300000000, 0.0072213200000000, 0.0159994900000000 ] - [ 0.0182538200000000, 0.0063304200000000, 0.0148019500000000 ] - [ 0.0185823700000000, 0.0062344200000000, 0.0149124600000000 ] - [ 0.0184994800000000, 0.0062451900000000, 0.0149059900000000 ] - [ 0.0199436600000000, -0.0035293300000000, 0.0156341300000000 ] - [ 0.0187967000000000, -0.0060638500000000, 0.0149749600000000 ] - [ 0.0186313100000000, -0.0060113400000000, 0.0150186700000000 ] - [ 0.0187462800000000, -0.0059604900000000, 0.0149972000000000 ] - [ -0.0178355300000000, 0.0072213200000000, 0.0159994900000000 ] - [ -0.0182538200000000, 0.0063304200000000, 0.0148019500000000 ] - [ -0.0185823700000000, 0.0062344200000000, 0.0149124600000000 ] - [ -0.0184994800000000, 0.0062451900000000, 0.0149059900000000 ] - [ 0.0001416400000000, -0.0180397000000000, -0.0412814600000000 ] - [ -0.0001416400000000, -0.0180397000000000, -0.0412814600000000 ] - [ 0.0009429700000000, -0.0180433300000000, -0.0404560700000000 ] - [ -0.0009429700000000, -0.0180433300000000, -0.0404560700000000 ] - [ -0.0009192200000000, 0.0179654600000000, -0.0407018600000000 ] - [ 0.0009192200000000, 0.0179654600000000, -0.0407018600000000 ] - [ -0.0000443800000000, 0.0181400700000000, -0.0408801100000000 ] - [ 0.0000443800000000, 0.0181400700000000, -0.0408801100000000 ] - [ -0.0199492800000000, -0.0038221000000000, 0.0146909400000000 ] - [ -0.0186587800000000, -0.0061586700000000, 0.0149820000000000 ] - [ -0.0185241700000000, -0.0062669500000000, 0.0148911900000000 ] - [ -0.0184602700000000, -0.0063285900000000, 0.0147950200000000 ] - [ 0.0185492800000000, 0.0056307600000000, 0.0150014700000000 ] - [ 0.0186496300000000, 0.0060036600000000, 0.0150100400000000 ] - [ 0.0186615100000000, 0.0059902900000000, 0.0148365000000000 ] - [ 0.0184987000000000, 0.0060931900000000, 0.0148811400000000 ] - [ 0.0199492800000000, -0.0038221000000000, 0.0146909400000000 ] - [ 0.0186587800000000, -0.0061586700000000, 0.0149820000000000 ] - [ 0.0185241700000000, -0.0062669500000000, 0.0148911900000000 ] - [ 0.0184602700000000, -0.0063285900000000, 0.0147950200000000 ] - [ -0.0185492800000000, 0.0056307600000000, 0.0150014700000000 ] - [ -0.0186496300000000, 0.0060036600000000, 0.0150100400000000 ] - [ -0.0186615100000000, 0.0059902900000000, 0.0148365000000000 ] - [ -0.0184987000000000, 0.0060931900000000, 0.0148811400000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0173451200000000, -0.0046890100000000 ] - [ 0.0000000000000000, 0.0173116500000000, -0.0047670400000000 ] - [ 0.0000000000000000, 0.0167980200000000, -0.0047573100000000 ] - [ 0.0000000000000000, 0.0172549400000000, -0.0047006200000000 ] - [ 0.0000000000000000, -0.0207249200000000, -0.0065381600000000 ] - [ 0.0000000000000000, -0.0177462300000000, -0.0047477100000000 ] - [ 0.0000000000000000, -0.0177233500000000, -0.0046771800000000 ] - [ 0.0000000000000000, -0.0177539400000000, -0.0047792000000000 ] - [ 0.0000000000000000, 0.0266264800000000, 0.0166081600000000 ] - [ 0.0000000000000000, 0.0098436400000000, 0.0160590900000000 ] - [ 0.0000000000000000, 0.0097321100000000, 0.0160065600000000 ] - [ 0.0000000000000000, 0.0097868900000000, 0.0159345700000000 ] - [ 0.0000000000000000, -0.0095001500000000, 0.0170091400000000 ] - [ 0.0000000000000000, -0.0093662400000000, 0.0159009200000000 ] - [ 0.0000000000000000, -0.0095007100000000, 0.0149008000000000 ] - [ 0.0000000000000000, -0.0093664500000000, 0.0158943300000000 ] - [ 0.0000053100000000, 0.0177106100000000, -0.0048250500000000 ] - [ -0.0000053100000000, 0.0177106100000000, -0.0048250500000000 ] - [ 0.0000373200000000, 0.0181393500000000, -0.0047725900000000 ] - [ -0.0000373200000000, 0.0181393500000000, -0.0047725900000000 ] - [ -0.0005728800000000, -0.0173409800000000, -0.0043741900000000 ] - [ 0.0005728800000000, -0.0173409800000000, -0.0043741900000000 ] - [ 0.0000287200000000, -0.0172961600000000, -0.0047972500000000 ] - [ -0.0000287200000000, -0.0172961600000000, -0.0047972500000000 ] - [ 0.0000088500000000, 0.0091382200000000, 0.0158787800000000 ] - [ -0.0000088500000000, 0.0091382200000000, 0.0158787800000000 ] - [ 0.0000026300000000, 0.0094126900000000, 0.0159022400000000 ] - [ -0.0000026300000000, 0.0094126900000000, 0.0159022400000000 ] - [ -0.0000165200000000, -0.0098507500000000, 0.0159544600000000 ] - [ 0.0000165200000000, -0.0098507500000000, 0.0159544600000000 ] - [ 0.0001463100000000, -0.0098499000000000, 0.0161141600000000 ] - [ -0.0001463100000000, -0.0098499000000000, 0.0161141600000000 ] - [ 0.0000000000000000, -0.0180772900000000, -0.0411966100000000 ] - [ 0.0000000000000000, -0.0181562000000000, -0.0412773300000000 ] - [ 0.0000000000000000, -0.0203529900000000, -0.0361493200000000 ] - [ 0.0000000000000000, -0.0178680800000000, -0.0410340200000000 ] - [ 0.0000000000000000, 0.0182059100000000, -0.0406954600000000 ] - [ 0.0000000000000000, 0.0179064400000000, -0.0408639300000000 ] - [ 0.0000000000000000, 0.0181540200000000, -0.0409521000000000 ] - [ 0.0000000000000000, 0.0182862700000000, -0.0408356500000000 ] - [ -0.0171333600000000, -0.0088132900000000, 0.0141687700000000 ] - [ -0.0183578300000000, -0.0062106200000000, 0.0148749200000000 ] - [ -0.0185257600000000, -0.0062634900000000, 0.0148310400000000 ] - [ -0.0184098000000000, -0.0063142100000000, 0.0148524800000000 ] - [ 0.0193161300000000, 0.0050526100000000, 0.0138462700000000 ] - [ 0.0189068100000000, 0.0059440800000000, 0.0150488700000000 ] - [ 0.0185758300000000, 0.0060385900000000, 0.0149387300000000 ] - [ 0.0186579400000000, 0.0060286000000000, 0.0149443600000000 ] - [ 0.0171333600000000, -0.0088132900000000, 0.0141687700000000 ] - [ 0.0183578300000000, -0.0062106200000000, 0.0148749200000000 ] - [ 0.0185257600000000, -0.0062634900000000, 0.0148310400000000 ] - [ 0.0184098000000000, -0.0063142100000000, 0.0148524800000000 ] - [ -0.0193161300000000, 0.0050526100000000, 0.0138462700000000 ] - [ -0.0189068100000000, 0.0059440800000000, 0.0150488700000000 ] - [ -0.0185758300000000, 0.0060385900000000, 0.0149387300000000 ] - [ -0.0186579400000000, 0.0060286000000000, 0.0149443600000000 ] - [ -0.0001427900000000, -0.0179523500000000, -0.0408205200000000 ] - [ 0.0001427900000000, -0.0179523500000000, -0.0408205200000000 ] - [ -0.0009416300000000, -0.0179576900000000, -0.0416460200000000 ] - [ 0.0009416300000000, -0.0179576900000000, -0.0416460200000000 ] - [ 0.0009231300000000, 0.0180245300000000, -0.0413951500000000 ] - [ -0.0009231300000000, 0.0180245300000000, -0.0413951500000000 ] - [ 0.0000442300000000, 0.0178528700000000, -0.0412236200000000 ] - [ -0.0000442300000000, 0.0178528700000000, -0.0412236200000000 ] - [ -0.0172694800000000, -0.0083653100000000, 0.0151160500000000 ] - [ -0.0184989300000000, -0.0061153500000000, 0.0148678700000000 ] - [ -0.0186338300000000, -0.0060064000000000, 0.0149607300000000 ] - [ -0.0186975400000000, -0.0059455100000000, 0.0150556100000000 ] - [ 0.0186101100000000, 0.0066438000000000, 0.0148489900000000 ] - [ 0.0185074400000000, 0.0062713600000000, 0.0148392300000000 ] - [ 0.0184952400000000, 0.0062851400000000, 0.0150141100000000 ] - [ 0.0186578600000000, 0.0061821300000000, 0.0149702400000000 ] - [ 0.0172694800000000, -0.0083653100000000, 0.0151160500000000 ] - [ 0.0184989300000000, -0.0061153500000000, 0.0148678700000000 ] - [ 0.0186338300000000, -0.0060064000000000, 0.0149607300000000 ] - [ 0.0186975400000000, -0.0059455100000000, 0.0150556100000000 ] - [ -0.0186101100000000, 0.0066438000000000, 0.0148489900000000 ] - [ -0.0185074400000000, 0.0062713600000000, 0.0148392300000000 ] - [ -0.0184952400000000, 0.0062851400000000, 0.0150141100000000 ] - [ -0.0186578600000000, 0.0061821300000000, 0.0149702400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0176057400000000, -0.0046912300000000 ] - [ 0.0000000000000000, 0.0175138600000000, -0.0047427300000000 ] - [ 0.0000000000000000, 0.0175094500000000, -0.0047381300000000 ] - [ 0.0000000000000000, 0.0176381600000000, -0.0047403500000000 ] - [ 0.0000000000000000, -0.0156342400000000, -0.0046884000000000 ] - [ 0.0000000000000000, -0.0174385000000000, -0.0047156800000000 ] - [ 0.0000000000000000, -0.0174704700000000, -0.0046236200000000 ] - [ 0.0000000000000000, -0.0174814700000000, -0.0048025600000000 ] - [ 0.0000000000000000, 0.0089280800000000, -0.0042658300000000 ] - [ 0.0000000000000000, 0.0094775200000000, 0.0159211300000000 ] - [ 0.0000000000000000, 0.0095299200000000, 0.0160904500000000 ] - [ 0.0000000000000000, 0.0096016900000000, 0.0159022900000000 ] - [ 0.0000000000000000, -0.0106409100000000, 0.0178367700000000 ] - [ 0.0000000000000000, -0.0096419900000000, 0.0159774500000000 ] - [ 0.0000000000000000, -0.0085366700000000, 0.0178157200000000 ] - [ 0.0000000000000000, -0.0096362200000000, 0.0159771900000000 ] - [ -0.0001303500000000, 0.0174585700000000, -0.0045533200000000 ] - [ 0.0001303500000000, 0.0174585700000000, -0.0045533200000000 ] - [ 0.0009683700000000, 0.0174497900000000, -0.0045428200000000 ] - [ -0.0009683700000000, 0.0174497900000000, -0.0045428200000000 ] - [ -0.0005383400000000, -0.0179155000000000, -0.0048668500000000 ] - [ 0.0005383400000000, -0.0179155000000000, -0.0048668500000000 ] - [ 0.0000397300000000, -0.0175355400000000, -0.0046974200000000 ] - [ -0.0000397300000000, -0.0175355400000000, -0.0046974200000000 ] - [ 0.0000919900000000, 0.0096576800000000, 0.0158548000000000 ] - [ -0.0000919900000000, 0.0096576800000000, 0.0158548000000000 ] - [ -0.0000323000000000, 0.0096343400000000, 0.0159894500000000 ] - [ 0.0000323000000000, 0.0096343400000000, 0.0159894500000000 ] - [ -0.0001542400000000, -0.0094231300000000, 0.0159961700000000 ] - [ 0.0001542400000000, -0.0094231300000000, 0.0159961700000000 ] - [ 0.0001175400000000, -0.0095818000000000, 0.0159960100000000 ] - [ -0.0001175400000000, -0.0095818000000000, 0.0159960100000000 ] - [ 0.0000000000000000, -0.0178035400000000, -0.0402545800000000 ] - [ 0.0000000000000000, -0.0180194000000000, -0.0410496100000000 ] - [ 0.0000000000000000, -0.0219129500000000, -0.0361439900000000 ] - [ 0.0000000000000000, -0.0181727400000000, -0.0407952600000000 ] - [ 0.0000000000000000, 0.0185730900000000, -0.0417829500000000 ] - [ 0.0000000000000000, 0.0180563500000000, -0.0411994000000000 ] - [ 0.0000000000000000, 0.0178360200000000, -0.0409821000000000 ] - [ 0.0000000000000000, 0.0179054400000000, -0.0410453700000000 ] - [ -0.0191307400000000, -0.0055885200000000, 0.0151567100000000 ] - [ -0.0187441700000000, -0.0061607200000000, 0.0149345700000000 ] - [ -0.0187016700000000, -0.0060289200000000, 0.0148339000000000 ] - [ -0.0185620200000000, -0.0060878200000000, 0.0149151100000000 ] - [ 0.0165546500000000, 0.0071354100000000, 0.0204166400000000 ] - [ 0.0186422800000000, 0.0059462700000000, 0.0151588000000000 ] - [ 0.0182982100000000, 0.0064399200000000, 0.0147736300000000 ] - [ 0.0184948700000000, 0.0062429100000000, 0.0148175800000000 ] - [ 0.0191307400000000, -0.0055885200000000, 0.0151567100000000 ] - [ 0.0187441700000000, -0.0061607200000000, 0.0149345700000000 ] - [ 0.0187016700000000, -0.0060289200000000, 0.0148339000000000 ] - [ 0.0185620200000000, -0.0060878200000000, 0.0149151100000000 ] - [ -0.0165546500000000, 0.0071354100000000, 0.0204166400000000 ] - [ -0.0186422800000000, 0.0059462700000000, 0.0151588000000000 ] - [ -0.0182982100000000, 0.0064399200000000, 0.0147736300000000 ] - [ -0.0184948700000000, 0.0062429100000000, 0.0148175800000000 ] - [ -0.0000979600000000, -0.0180130400000000, -0.0411331100000000 ] - [ 0.0000979600000000, -0.0180130400000000, -0.0411331100000000 ] - [ 0.0003468800000000, -0.0179784300000000, -0.0404291200000000 ] - [ -0.0003468800000000, -0.0179784300000000, -0.0404291200000000 ] - [ -0.0007155500000000, 0.0184315000000000, -0.0427540500000000 ] - [ 0.0007155500000000, 0.0184315000000000, -0.0427540500000000 ] - [ 0.0001102500000000, 0.0178633500000000, -0.0408930000000000 ] - [ -0.0001102500000000, 0.0178633500000000, -0.0408930000000000 ] - [ -0.0177217500000000, -0.0068350400000000, 0.0155479400000000 ] - [ -0.0185956100000000, -0.0061210800000000, 0.0149330400000000 ] - [ -0.0183873700000000, -0.0062701900000000, 0.0145469200000000 ] - [ -0.0185979000000000, -0.0061364800000000, 0.0149164800000000 ] - [ 0.0188210100000000, 0.0061334200000000, 0.0152871300000000 ] - [ 0.0187030400000000, 0.0061078800000000, 0.0149766300000000 ] - [ 0.0185822300000000, 0.0061250000000000, 0.0147790600000000 ] - [ 0.0185220600000000, 0.0061570600000000, 0.0149095100000000 ] - [ 0.0177217500000000, -0.0068350400000000, 0.0155479400000000 ] - [ 0.0185956100000000, -0.0061210800000000, 0.0149330400000000 ] - [ 0.0183873700000000, -0.0062701900000000, 0.0145469200000000 ] - [ 0.0185979000000000, -0.0061364800000000, 0.0149164800000000 ] - [ -0.0188210100000000, 0.0061334200000000, 0.0152871300000000 ] - [ -0.0187030400000000, 0.0061078800000000, 0.0149766300000000 ] - [ -0.0185822300000000, 0.0061250000000000, 0.0147790600000000 ] - [ -0.0185220600000000, 0.0061570600000000, 0.0149095100000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0174380200000000, -0.0048066700000000 ] - [ 0.0000000000000000, 0.0175305400000000, -0.0047551000000000 ] - [ 0.0000000000000000, 0.0175334800000000, -0.0047609600000000 ] - [ 0.0000000000000000, 0.0174066700000000, -0.0047581800000000 ] - [ 0.0000000000000000, -0.0194035400000000, -0.0048160600000000 ] - [ 0.0000000000000000, -0.0176047200000000, -0.0047824100000000 ] - [ 0.0000000000000000, -0.0175728200000000, -0.0048726800000000 ] - [ 0.0000000000000000, -0.0175613900000000, -0.0046958800000000 ] - [ 0.0000000000000000, 0.0100223800000000, 0.0359930700000000 ] - [ 0.0000000000000000, 0.0096934300000000, 0.0159803900000000 ] - [ 0.0000000000000000, 0.0096418300000000, 0.0158105500000000 ] - [ 0.0000000000000000, 0.0095694700000000, 0.0159988000000000 ] - [ 0.0000000000000000, -0.0085449700000000, 0.0140856700000000 ] - [ 0.0000000000000000, -0.0095301000000000, 0.0159242500000000 ] - [ 0.0000000000000000, -0.0106521800000000, 0.0140646900000000 ] - [ 0.0000000000000000, -0.0095366700000000, 0.0159240000000000 ] - [ 0.0001307000000000, 0.0175858000000000, -0.0049454000000000 ] - [ -0.0001307000000000, 0.0175858000000000, -0.0049454000000000 ] - [ -0.0009728600000000, 0.0175932200000000, -0.0049531700000000 ] - [ 0.0009728600000000, 0.0175932200000000, -0.0049531700000000 ] - [ 0.0005370800000000, -0.0171291500000000, -0.0046331200000000 ] - [ -0.0005370800000000, -0.0171291500000000, -0.0046331200000000 ] - [ -0.0000400300000000, -0.0175092300000000, -0.0048008900000000 ] - [ 0.0000400300000000, -0.0175092300000000, -0.0048008900000000 ] - [ -0.0000914600000000, 0.0095143800000000, 0.0160460100000000 ] - [ 0.0000914600000000, 0.0095143800000000, 0.0160460100000000 ] - [ 0.0000322600000000, 0.0095377600000000, 0.0159119900000000 ] - [ -0.0000322600000000, 0.0095377600000000, 0.0159119900000000 ] - [ 0.0001546700000000, -0.0097494100000000, 0.0159057600000000 ] - [ -0.0001546700000000, -0.0097494100000000, 0.0159057600000000 ] - [ -0.0001167900000000, -0.0095890500000000, 0.0159056200000000 ] - [ 0.0001167900000000, -0.0095890500000000, 0.0159056200000000 ] - [ 0.0000000000000000, -0.0181906500000000, -0.0418469600000000 ] - [ 0.0000000000000000, -0.0179741200000000, -0.0410527600000000 ] - [ 0.0000000000000000, -0.0139245500000000, -0.0460821500000000 ] - [ 0.0000000000000000, -0.0178213300000000, -0.0413060600000000 ] - [ 0.0000000000000000, 0.0174196500000000, -0.0403203800000000 ] - [ 0.0000000000000000, 0.0179357600000000, -0.0409039900000000 ] - [ 0.0000000000000000, 0.0181566000000000, -0.0411199600000000 ] - [ 0.0000000000000000, 0.0180849800000000, -0.0410590100000000 ] - [ -0.0180139900000000, -0.0066905900000000, 0.0146900300000000 ] - [ -0.0184125200000000, -0.0061132000000000, 0.0149158200000000 ] - [ -0.0184568500000000, -0.0062446400000000, 0.0150154100000000 ] - [ -0.0185951900000000, -0.0061861800000000, 0.0149349100000000 ] - [ 0.0204852100000000, 0.0051985600000000, 0.0095886600000000 ] - [ 0.0185170000000000, 0.0063282500000000, 0.0146913500000000 ] - [ 0.0188634200000000, 0.0058320500000000, 0.0150787500000000 ] - [ 0.0186626100000000, 0.0060319500000000, 0.0150323800000000 ] - [ 0.0180139900000000, -0.0066905900000000, 0.0146900300000000 ] - [ 0.0184125200000000, -0.0061132000000000, 0.0149158200000000 ] - [ 0.0184568500000000, -0.0062446400000000, 0.0150154100000000 ] - [ 0.0185951900000000, -0.0061861800000000, 0.0149349100000000 ] - [ -0.0204852100000000, 0.0051985600000000, 0.0095886600000000 ] - [ -0.0185170000000000, 0.0063282500000000, 0.0146913500000000 ] - [ -0.0188634200000000, 0.0058320500000000, 0.0150787500000000 ] - [ -0.0186626100000000, 0.0060319500000000, 0.0150323800000000 ] - [ 0.0000974100000000, -0.0179792000000000, -0.0409708400000000 ] - [ -0.0000974100000000, -0.0179792000000000, -0.0409708400000000 ] - [ -0.0003439800000000, -0.0180186900000000, -0.0416728800000000 ] - [ 0.0003439800000000, -0.0180186900000000, -0.0416728800000000 ] - [ 0.0007182600000000, 0.0175589300000000, -0.0393540700000000 ] - [ -0.0007182600000000, 0.0175589300000000, -0.0393540700000000 ] - [ -0.0001128300000000, 0.0181288600000000, -0.0412099100000000 ] - [ 0.0001128300000000, 0.0181288600000000, -0.0412099100000000 ] - [ -0.0194345800000000, -0.0054392600000000, 0.0142990900000000 ] - [ -0.0185629700000000, -0.0061534500000000, 0.0149171000000000 ] - [ -0.0187694000000000, -0.0060034600000000, 0.0153046400000000 ] - [ -0.0185605100000000, -0.0061377200000000, 0.0149335200000000 ] - [ 0.0183368700000000, 0.0061407700000000, 0.0145634400000000 ] - [ 0.0184546400000000, 0.0061661700000000, 0.0148734100000000 ] - [ 0.0185749300000000, 0.0061506800000000, 0.0150705500000000 ] - [ 0.0186342800000000, 0.0061179700000000, 0.0149407500000000 ] - [ 0.0194345800000000, -0.0054392600000000, 0.0142990900000000 ] - [ 0.0185629700000000, -0.0061534500000000, 0.0149171000000000 ] - [ 0.0187694000000000, -0.0060034600000000, 0.0153046400000000 ] - [ 0.0185605100000000, -0.0061377200000000, 0.0149335200000000 ] - [ -0.0183368700000000, 0.0061407700000000, 0.0145634400000000 ] - [ -0.0184546400000000, 0.0061661700000000, 0.0148734100000000 ] - [ -0.0185749300000000, 0.0061506800000000, 0.0150705500000000 ] - [ -0.0186342800000000, 0.0061179700000000, 0.0149407500000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0019015000000000, 0.0175044700000000, -0.0047502300000000 ] - [ 0.0002174000000000, 0.0175203000000000, -0.0047483500000000 ] - [ -0.0001401600000000, 0.0175219400000000, -0.0047493200000000 ] - [ 0.0001675700000000, 0.0175215800000000, -0.0047493900000000 ] - [ -0.0009386800000000, -0.0175165300000000, -0.0047489200000000 ] - [ 0.0004016400000000, -0.0175215500000000, -0.0047493100000000 ] - [ -0.0019869100000000, -0.0175227800000000, -0.0047457500000000 ] - [ 0.0000691200000000, -0.0175245000000000, -0.0047490000000000 ] - [ -0.0010457100000000, 0.0095854600000000, 0.0159448300000000 ] - [ 0.0003577900000000, 0.0095864900000000, 0.0159483700000000 ] - [ -0.0017533200000000, 0.0095945200000000, 0.0159421000000000 ] - [ 0.0002010500000000, 0.0095877800000000, 0.0159532300000000 ] - [ -0.0008940900000000, -0.0095916800000000, 0.0159537600000000 ] - [ 0.0003473400000000, -0.0095860700000000, 0.0159515800000000 ] - [ -0.0001684400000000, -0.0095845100000000, 0.0159501600000000 ] - [ 0.0000933000000000, -0.0095822200000000, 0.0159496200000000 ] - [ 0.0009460000000000, 0.0186069500000000, -0.0050328600000000 ] - [ 0.0009532200000000, 0.0164356100000000, -0.0044537400000000 ] - [ -0.0000387100000000, 0.0175966600000000, -0.0045278700000000 ] - [ -0.0000363300000000, 0.0174495500000000, -0.0049750000000000 ] - [ 0.0004041800000000, -0.0167421100000000, -0.0046565500000000 ] - [ 0.0004097300000000, -0.0183090500000000, -0.0048427900000000 ] - [ 0.0000391700000000, -0.0175154300000000, -0.0048314700000000 ] - [ 0.0000413200000000, -0.0175254300000000, -0.0046655100000000 ] - [ -0.0000093600000000, 0.0094433700000000, 0.0160473100000000 ] - [ -0.0000081500000000, 0.0097279400000000, 0.0158523400000000 ] - [ 0.0009091100000000, 0.0086370900000000, 0.0156038900000000 ] - [ 0.0009106700000000, 0.0105220500000000, 0.0162951400000000 ] - [ 0.0011757100000000, -0.0105026800000000, 0.0166701000000000 ] - [ 0.0011851200000000, -0.0086602800000000, 0.0152355800000000 ] - [ 0.0000478600000000, -0.0096317600000000, 0.0158380200000000 ] - [ 0.0000502300000000, -0.0095433200000000, 0.0160607400000000 ] - [ -0.0796901600000000, -0.0184591000000000, -0.0423508700000000 ] - [ 0.0010864500000000, -0.0179901100000000, -0.0410361500000000 ] - [ -0.0005462200000000, -0.0179995000000000, -0.0410529000000000 ] - [ 0.0003142200000000, -0.0180027800000000, -0.0410525800000000 ] - [ -0.0007362000000000, 0.0179967100000000, -0.0410535600000000 ] - [ 0.0004518700000000, 0.0179962800000000, -0.0410521100000000 ] - [ -0.0007361600000000, 0.0179944500000000, -0.0410517700000000 ] - [ 0.0004519500000000, 0.0179957000000000, -0.0410492800000000 ] - [ -0.0185984600000000, -0.0060211900000000, 0.0151151100000000 ] - [ -0.0186456100000000, -0.0062349500000000, 0.0148124000000000 ] - [ -0.0185791800000000, -0.0059471200000000, 0.0150351200000000 ] - [ -0.0186893200000000, -0.0062146300000000, 0.0148818100000000 ] - [ 0.0176994900000000, 0.0059297700000000, 0.0114942500000000 ] - [ 0.0176962100000000, 0.0061288300000000, 0.0145166700000000 ] - [ 0.0182307200000000, 0.0060535700000000, 0.0152156200000000 ] - [ 0.0179229500000000, 0.0064478100000000, 0.0141975500000000 ] - [ 0.0185621000000000, -0.0062515000000000, 0.0147389500000000 ] - [ 0.0185095200000000, -0.0060402300000000, 0.0150399200000000 ] - [ 0.0185807400000000, -0.0063251700000000, 0.0148128600000000 ] - [ 0.0184651100000000, -0.0060593800000000, 0.0149656700000000 ] - [ -0.0194025400000000, 0.0063409700000000, 0.0183819100000000 ] - [ -0.0194482700000000, 0.0061408000000000, 0.0153343700000000 ] - [ -0.0189364600000000, 0.0062196500000000, 0.0146332900000000 ] - [ -0.0192552300000000, 0.0058075500000000, 0.0156709400000000 ] - [ 0.0001306900000000, -0.0179034600000000, -0.0407862000000000 ] - [ 0.0001340800000000, -0.0180871900000000, -0.0413164400000000 ] - [ 0.0001092700000000, -0.0179977600000000, -0.0409241000000000 ] - [ 0.0001129200000000, -0.0179952300000000, -0.0411790700000000 ] - [ 0.0021834200000000, 0.0163034800000000, -0.0403912500000000 ] - [ 0.0022062100000000, 0.0196997300000000, -0.0417502700000000 ] - [ 0.0022025600000000, 0.0189593200000000, -0.0424985100000000 ] - [ 0.0021868200000000, 0.0170594800000000, -0.0396261100000000 ] - [ -0.0182556900000000, -0.0060298700000000, 0.0147516600000000 ] - [ -0.0189523200000000, -0.0064348000000000, 0.0153304500000000 ] - [ 0.0189086800000000, -0.0154901800000000, -0.0095950300000000 ] - [ -0.0190471400000000, -0.0055955300000000, 0.0158264600000000 ] - [ 0.0191213500000000, 0.0059298600000000, 0.0151887400000000 ] - [ 0.0182167300000000, 0.0062348300000000, 0.0148187500000000 ] - [ 0.0189935900000000, 0.0058038600000000, 0.0148346600000000 ] - [ 0.0182842000000000, 0.0062488900000000, 0.0149448300000000 ] - [ 0.0189060500000000, -0.0062429600000000, 0.0151050600000000 ] - [ 0.0182136800000000, -0.0058371700000000, 0.0145240600000000 ] - [ 0.0575316400000000, 0.0036967400000000, 0.0407634900000000 ] - [ 0.0181127500000000, -0.0066902300000000, 0.0139922500000000 ] - [ -0.0180371800000000, 0.0063431900000000, 0.0146647900000000 ] - [ -0.0189425900000000, 0.0060393800000000, 0.0150320300000000 ] - [ -0.0181617800000000, 0.0064700200000000, 0.0150163000000000 ] - [ -0.0188715700000000, 0.0060273200000000, 0.0149055000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0273694500000000, -0.0034491700000000 ] - [ 0.0000000000000000, 0.0175927400000000, -0.0047535900000000 ] - [ 0.0000000000000000, 0.0175037300000000, -0.0047120200000000 ] - [ 0.0000000000000000, 0.0172660000000000, -0.0047358200000000 ] - [ 0.0000000000000000, -0.0168775300000000, -0.0065007000000000 ] - [ 0.0000000000000000, -0.0176010800000000, -0.0048991900000000 ] - [ 0.0000000000000000, -0.0169523400000000, -0.0041977000000000 ] - [ 0.0000000000000000, -0.0173123700000000, -0.0046098200000000 ] - [ 0.0000000000000000, 0.0096659800000000, 0.0161467600000000 ] - [ 0.0000000000000000, 0.0097429700000000, 0.0159308800000000 ] - [ 0.0000000000000000, 0.0119351700000000, 0.0120172100000000 ] - [ 0.0000000000000000, 0.0094568900000000, 0.0157729600000000 ] - [ 0.0000000000000000, -0.0098136200000000, 0.0153731600000000 ] - [ 0.0000000000000000, -0.0094968900000000, 0.0158902600000000 ] - [ 0.0000000000000000, -0.0097436400000000, 0.0161107400000000 ] - [ 0.0000000000000000, -0.0098772300000000, 0.0160405100000000 ] - [ -0.0001840300000000, 0.0171947200000000, -0.0052335500000000 ] - [ 0.0001840300000000, 0.0171947200000000, -0.0052335500000000 ] - [ -0.0000271300000000, 0.0175918100000000, -0.0043362500000000 ] - [ 0.0000271300000000, 0.0175918100000000, -0.0043362500000000 ] - [ 0.0000204700000000, -0.0173791000000000, -0.0048021600000000 ] - [ -0.0000204700000000, -0.0173791000000000, -0.0048021600000000 ] - [ -0.0000216500000000, -0.0176583700000000, -0.0047840800000000 ] - [ 0.0000216500000000, -0.0176583700000000, -0.0047840800000000 ] - [ -0.0000306200000000, 0.0095430500000000, 0.0159345800000000 ] - [ 0.0000306200000000, 0.0095430500000000, 0.0159345800000000 ] - [ 0.0000475400000000, 0.0095421800000000, 0.0159711700000000 ] - [ -0.0000475400000000, 0.0095421800000000, 0.0159711700000000 ] - [ -0.0002281400000000, -0.0096161900000000, 0.0155134100000000 ] - [ 0.0002281400000000, -0.0096161900000000, 0.0155134100000000 ] - [ -0.0000628100000000, -0.0094408800000000, 0.0160826200000000 ] - [ 0.0000628100000000, -0.0094408800000000, 0.0160826200000000 ] - [ 0.0000000000000000, -0.0571297700000000, -0.0539651200000000 ] - [ 0.0000000000000000, -0.0186387500000000, -0.0415666400000000 ] - [ 0.0000000000000000, -0.0174712000000000, -0.0407562900000000 ] - [ 0.0000000000000000, -0.0168768700000000, -0.0410835500000000 ] - [ 0.0000000000000000, 0.0178863300000000, -0.0408315400000000 ] - [ 0.0000000000000000, 0.0180043600000000, -0.0409677500000000 ] - [ 0.0000000000000000, 0.0178879000000000, -0.0409848700000000 ] - [ 0.0000000000000000, 0.0180048100000000, -0.0410590800000000 ] - [ -0.0185374300000000, -0.0061367400000000, 0.0148423400000000 ] - [ -0.0185441200000000, -0.0061428200000000, 0.0148289900000000 ] - [ -0.0188105100000000, -0.0057192400000000, 0.0150542400000000 ] - [ -0.0186072200000000, -0.0060544600000000, 0.0149349600000000 ] - [ 0.0175226200000000, 0.0111805600000000, 0.0158588200000000 ] - [ 0.0185758800000000, 0.0062173800000000, 0.0152602300000000 ] - [ 0.0186092800000000, 0.0062815500000000, 0.0146393900000000 ] - [ 0.0172143500000000, 0.0068804900000000, 0.0135341200000000 ] - [ 0.0185374300000000, -0.0061367400000000, 0.0148423400000000 ] - [ 0.0185441200000000, -0.0061428200000000, 0.0148289900000000 ] - [ 0.0188105100000000, -0.0057192400000000, 0.0150542400000000 ] - [ 0.0186072200000000, -0.0060544600000000, 0.0149349600000000 ] - [ -0.0175226200000000, 0.0111805600000000, 0.0158588200000000 ] - [ -0.0185758800000000, 0.0062173800000000, 0.0152602300000000 ] - [ -0.0186092800000000, 0.0062815500000000, 0.0146393900000000 ] - [ -0.0172143500000000, 0.0068804900000000, 0.0135341200000000 ] - [ -0.0000896600000000, -0.0179267400000000, -0.0412493500000000 ] - [ 0.0000896600000000, -0.0179267400000000, -0.0412493500000000 ] - [ 0.0000028900000000, -0.0179526200000000, -0.0410045100000000 ] - [ -0.0000028900000000, -0.0179526200000000, -0.0410045100000000 ] - [ 0.0009335100000000, 0.0161732600000000, -0.0414286800000000 ] - [ -0.0009335100000000, 0.0161732600000000, -0.0414286800000000 ] - [ -0.0017018400000000, 0.0161881800000000, -0.0393529800000000 ] - [ 0.0017018400000000, 0.0161881800000000, -0.0393529800000000 ] - [ -0.0182092400000000, -0.0063172300000000, 0.0146869500000000 ] - [ -0.0180933100000000, -0.0063943000000000, 0.0145341200000000 ] - [ -0.0271719100000000, 0.0037194200000000, 0.0233611800000000 ] - [ -0.0184221200000000, -0.0058890300000000, 0.0153278600000000 ] - [ 0.0186780000000000, 0.0063227300000000, 0.0148947500000000 ] - [ 0.0185739400000000, 0.0061322400000000, 0.0149372900000000 ] - [ 0.0184859700000000, 0.0062171400000000, 0.0149446600000000 ] - [ 0.0185400300000000, 0.0061805200000000, 0.0149451000000000 ] - [ 0.0182092400000000, -0.0063172300000000, 0.0146869500000000 ] - [ 0.0180933100000000, -0.0063943000000000, 0.0145341200000000 ] - [ 0.0271719100000000, 0.0037194200000000, 0.0233611800000000 ] - [ 0.0184221200000000, -0.0058890300000000, 0.0153278600000000 ] - [ -0.0186780000000000, 0.0063227300000000, 0.0148947500000000 ] - [ -0.0185739400000000, 0.0061322400000000, 0.0149372900000000 ] - [ -0.0184859700000000, 0.0062171400000000, 0.0149446600000000 ] - [ -0.0185400300000000, 0.0061805200000000, 0.0149451000000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0080650400000000, -0.0059686100000000 ] - [ 0.0000000000000000, 0.0174528800000000, -0.0047448100000000 ] - [ 0.0000000000000000, 0.0175414000000000, -0.0047872000000000 ] - [ 0.0000000000000000, 0.0177840600000000, -0.0047622700000000 ] - [ 0.0000000000000000, -0.0181847400000000, -0.0030054200000000 ] - [ 0.0000000000000000, -0.0174413100000000, -0.0045948800000000 ] - [ 0.0000000000000000, -0.0180907500000000, -0.0053066000000000 ] - [ 0.0000000000000000, -0.0177267800000000, -0.0048924200000000 ] - [ 0.0000000000000000, 0.0095053200000000, 0.0157595200000000 ] - [ 0.0000000000000000, 0.0094238700000000, 0.0159766500000000 ] - [ 0.0000000000000000, 0.0071631100000000, 0.0200047100000000 ] - [ 0.0000000000000000, 0.0097129600000000, 0.0161248000000000 ] - [ 0.0000000000000000, -0.0093764000000000, 0.0165266600000000 ] - [ 0.0000000000000000, -0.0096747400000000, 0.0160108500000000 ] - [ 0.0000000000000000, -0.0094299300000000, 0.0157903500000000 ] - [ 0.0000000000000000, -0.0092979400000000, 0.0158617200000000 ] - [ 0.0001856700000000, 0.0178486600000000, -0.0042681700000000 ] - [ -0.0001856700000000, 0.0178486600000000, -0.0042681700000000 ] - [ 0.0000292400000000, 0.0174497700000000, -0.0051594900000000 ] - [ -0.0000292400000000, 0.0174497700000000, -0.0051594900000000 ] - [ -0.0000179700000000, -0.0176614100000000, -0.0046957000000000 ] - [ 0.0000179700000000, -0.0176614100000000, -0.0046957000000000 ] - [ 0.0000238000000000, -0.0173892500000000, -0.0047153000000000 ] - [ -0.0000238000000000, -0.0173892500000000, -0.0047153000000000 ] - [ 0.0000323500000000, 0.0096310600000000, 0.0159684400000000 ] - [ -0.0000323500000000, 0.0096310600000000, 0.0159684400000000 ] - [ -0.0000455100000000, 0.0096281300000000, 0.0159310900000000 ] - [ 0.0000455100000000, 0.0096281300000000, 0.0159310900000000 ] - [ 0.0002212000000000, -0.0095571400000000, 0.0163861800000000 ] - [ -0.0002212000000000, -0.0095571400000000, 0.0163861800000000 ] - [ 0.0000660500000000, -0.0097274900000000, 0.0158170700000000 ] - [ -0.0000660500000000, -0.0097274900000000, 0.0158170700000000 ] - [ 0.0000000000000000, 0.0211357600000000, -0.0281066800000000 ] - [ 0.0000000000000000, -0.0173543000000000, -0.0405316900000000 ] - [ 0.0000000000000000, -0.0185193000000000, -0.0413484600000000 ] - [ 0.0000000000000000, -0.0191061700000000, -0.0410112700000000 ] - [ 0.0000000000000000, 0.0181031100000000, -0.0412702300000000 ] - [ 0.0000000000000000, 0.0179873800000000, -0.0411362700000000 ] - [ 0.0000000000000000, 0.0181046500000000, -0.0411198600000000 ] - [ 0.0000000000000000, 0.0179880200000000, -0.0410461000000000 ] - [ -0.0186192800000000, -0.0061373400000000, 0.0150067100000000 ] - [ -0.0186158300000000, -0.0061301000000000, 0.0150205200000000 ] - [ -0.0183385500000000, -0.0065551600000000, 0.0147957400000000 ] - [ -0.0185514000000000, -0.0062189200000000, 0.0149155300000000 ] - [ 0.0196325200000000, 0.0011018700000000, 0.0139412600000000 ] - [ 0.0185869200000000, 0.0060575900000000, 0.0145831500000000 ] - [ 0.0185386600000000, 0.0059946700000000, 0.0152055000000000 ] - [ 0.0199320400000000, 0.0053920900000000, 0.0163155200000000 ] - [ 0.0186192800000000, -0.0061373400000000, 0.0150067100000000 ] - [ 0.0186158300000000, -0.0061301000000000, 0.0150205200000000 ] - [ 0.0183385500000000, -0.0065551600000000, 0.0147957400000000 ] - [ 0.0185514000000000, -0.0062189200000000, 0.0149155300000000 ] - [ -0.0196325200000000, 0.0011018700000000, 0.0139412600000000 ] - [ -0.0185869200000000, 0.0060575900000000, 0.0145831500000000 ] - [ -0.0185386600000000, 0.0059946700000000, 0.0152055000000000 ] - [ -0.0199320400000000, 0.0053920900000000, 0.0163155200000000 ] - [ 0.0000940900000000, -0.0180652400000000, -0.0408491900000000 ] - [ -0.0000940900000000, -0.0180652400000000, -0.0408491900000000 ] - [ 0.0000004000000000, -0.0180399400000000, -0.0410998900000000 ] - [ -0.0000004000000000, -0.0180399400000000, -0.0410998900000000 ] - [ -0.0009664500000000, 0.0197940300000000, -0.0406718000000000 ] - [ 0.0009664500000000, 0.0197940300000000, -0.0406718000000000 ] - [ 0.0016942700000000, 0.0198090100000000, -0.0427366500000000 ] - [ -0.0016942700000000, 0.0198090100000000, -0.0427366500000000 ] - [ -0.0189480600000000, -0.0059564000000000, 0.0151637500000000 ] - [ -0.0190566600000000, -0.0058799500000000, 0.0153058300000000 ] - [ -0.0099060800000000, -0.0161266400000000, 0.0064306000000000 ] - [ -0.0187394400000000, -0.0063867600000000, 0.0145196700000000 ] - [ 0.0184788100000000, 0.0059487300000000, 0.0149513800000000 ] - [ 0.0185828300000000, 0.0061415900000000, 0.0149127600000000 ] - [ 0.0186731600000000, 0.0060586100000000, 0.0149076800000000 ] - [ 0.0186178200000000, 0.0060933000000000, 0.0149065500000000 ] - [ 0.0189480600000000, -0.0059564000000000, 0.0151637500000000 ] - [ 0.0190566600000000, -0.0058799500000000, 0.0153058300000000 ] - [ 0.0099060800000000, -0.0161266400000000, 0.0064306000000000 ] - [ 0.0187394400000000, -0.0063867600000000, 0.0145196700000000 ] - [ -0.0184788100000000, 0.0059487300000000, 0.0149513800000000 ] - [ -0.0185828300000000, 0.0061415900000000, 0.0149127600000000 ] - [ -0.0186731600000000, 0.0060586100000000, 0.0149076800000000 ] - [ -0.0186178200000000, 0.0060933000000000, 0.0149065500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0199970300000000, -0.0054823500000000 ] - [ 0.0000000000000000, 0.0176010300000000, -0.0048367100000000 ] - [ 0.0000000000000000, 0.0173897900000000, -0.0046459700000000 ] - [ 0.0000000000000000, 0.0171868900000000, -0.0046777800000000 ] - [ 0.0000000000000000, -0.0197448400000000, -0.0022001900000000 ] - [ 0.0000000000000000, -0.0177570800000000, -0.0049521300000000 ] - [ 0.0000000000000000, -0.0171405700000000, -0.0026892600000000 ] - [ 0.0000000000000000, -0.0176843400000000, -0.0044575300000000 ] - [ 0.0000000000000000, 0.0097281900000000, 0.0167395600000000 ] - [ 0.0000000000000000, 0.0098111000000000, 0.0159502800000000 ] - [ 0.0000000000000000, 0.0045862700000000, 0.0209824700000000 ] - [ 0.0000000000000000, 0.0095684200000000, 0.0162096100000000 ] - [ 0.0000000000000000, -0.0092359200000000, 0.0152225400000000 ] - [ 0.0000000000000000, -0.0094000200000000, 0.0158042100000000 ] - [ 0.0000000000000000, -0.0094861200000000, 0.0160187600000000 ] - [ 0.0000000000000000, -0.0093666800000000, 0.0159572400000000 ] - [ -0.0004612500000000, 0.0165866800000000, -0.0054786400000000 ] - [ 0.0004612500000000, 0.0165866800000000, -0.0054786400000000 ] - [ -0.0001254700000000, 0.0176987400000000, -0.0045081800000000 ] - [ 0.0001254700000000, 0.0176987400000000, -0.0045081800000000 ] - [ 0.0003432600000000, -0.0168017900000000, -0.0047328400000000 ] - [ -0.0003432600000000, -0.0168017900000000, -0.0047328400000000 ] - [ -0.0001488000000000, -0.0173447600000000, -0.0046428900000000 ] - [ 0.0001488000000000, -0.0173447600000000, -0.0046428900000000 ] - [ -0.0000883000000000, 0.0093557100000000, 0.0158691500000000 ] - [ 0.0000883000000000, 0.0093557100000000, 0.0158691500000000 ] - [ -0.0005119300000000, 0.0101746700000000, 0.0165737000000000 ] - [ 0.0005119300000000, 0.0101746700000000, 0.0165737000000000 ] - [ -0.0003106100000000, -0.0099289100000000, 0.0142544900000000 ] - [ 0.0003106100000000, -0.0099289100000000, 0.0142544900000000 ] - [ -0.0001582100000000, -0.0097592800000000, 0.0161065100000000 ] - [ 0.0001582100000000, -0.0097592800000000, 0.0161065100000000 ] - [ 0.0000000000000000, -0.0312880900000000, -0.1073976900000000 ] - [ 0.0000000000000000, -0.0185115800000000, -0.0440953000000000 ] - [ 0.0000000000000000, -0.0177026900000000, -0.0410027400000000 ] - [ 0.0000000000000000, -0.0180378900000000, -0.0402638900000000 ] - [ 0.0000000000000000, 0.0179295300000000, -0.0413053300000000 ] - [ 0.0000000000000000, 0.0180029500000000, -0.0410047100000000 ] - [ 0.0000000000000000, 0.0177755400000000, -0.0413012900000000 ] - [ 0.0000000000000000, 0.0179109300000000, -0.0410013500000000 ] - [ -0.0184818600000000, -0.0063159600000000, 0.0147491300000000 ] - [ -0.0183871300000000, -0.0063193000000000, 0.0147719500000000 ] - [ -0.0188711200000000, -0.0062539800000000, 0.0150351700000000 ] - [ -0.0185151700000000, -0.0061876500000000, 0.0149766700000000 ] - [ 0.0157193800000000, 0.0067682000000000, 0.0131333900000000 ] - [ 0.0189851700000000, 0.0061202700000000, 0.0157033900000000 ] - [ 0.0192103200000000, 0.0062747000000000, 0.0143724400000000 ] - [ 0.0194402300000000, 0.0053596200000000, 0.0145803300000000 ] - [ 0.0184818600000000, -0.0063159600000000, 0.0147491300000000 ] - [ 0.0183871300000000, -0.0063193000000000, 0.0147719500000000 ] - [ 0.0188711200000000, -0.0062539800000000, 0.0150351700000000 ] - [ 0.0185151700000000, -0.0061876500000000, 0.0149766700000000 ] - [ -0.0157193800000000, 0.0067682000000000, 0.0131333900000000 ] - [ -0.0189851700000000, 0.0061202700000000, 0.0157033900000000 ] - [ -0.0192103200000000, 0.0062747000000000, 0.0143724400000000 ] - [ -0.0194402300000000, 0.0053596200000000, 0.0145803300000000 ] - [ -0.0002662900000000, -0.0181949300000000, -0.0411757400000000 ] - [ 0.0002662900000000, -0.0181949300000000, -0.0411757400000000 ] - [ -0.0001283600000000, -0.0179488000000000, -0.0407176200000000 ] - [ 0.0001283600000000, -0.0179488000000000, -0.0407176200000000 ] - [ 0.0014204500000000, 0.0163159000000000, -0.0403750900000000 ] - [ -0.0014204500000000, 0.0163159000000000, -0.0403750900000000 ] - [ -0.0006633100000000, 0.0183897700000000, -0.0403718200000000 ] - [ 0.0006633100000000, 0.0183897700000000, -0.0403718200000000 ] - [ -0.0186169600000000, -0.0059778700000000, 0.0147201500000000 ] - [ -0.0188855000000000, -0.0054797900000000, 0.0146669700000000 ] - [ -0.0459562300000000, 0.0041338300000000, 0.0450044000000000 ] - [ -0.0189274100000000, -0.0055943200000000, 0.0167464300000000 ] - [ 0.0184763600000000, 0.0056797800000000, 0.0154538500000000 ] - [ 0.0186155100000000, 0.0061034100000000, 0.0150389700000000 ] - [ 0.0185528800000000, 0.0059416000000000, 0.0147514200000000 ] - [ 0.0185856100000000, 0.0061385600000000, 0.0147090900000000 ] - [ 0.0186169600000000, -0.0059778700000000, 0.0147201500000000 ] - [ 0.0188855000000000, -0.0054797900000000, 0.0146669700000000 ] - [ 0.0459562300000000, 0.0041338300000000, 0.0450044000000000 ] - [ 0.0189274100000000, -0.0055943200000000, 0.0167464300000000 ] - [ -0.0184763600000000, 0.0056797800000000, 0.0154538500000000 ] - [ -0.0186155100000000, 0.0061034100000000, 0.0150389700000000 ] - [ -0.0185528800000000, 0.0059416000000000, 0.0147514200000000 ] - [ -0.0185856100000000, 0.0061385600000000, 0.0147090900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0150199700000000, -0.0040253200000000 ] - [ 0.0000000000000000, 0.0174424600000000, -0.0046601300000000 ] - [ 0.0000000000000000, 0.0176554300000000, -0.0048525500000000 ] - [ 0.0000000000000000, 0.0178573000000000, -0.0048209700000000 ] - [ 0.0000000000000000, -0.0152386100000000, -0.0074137800000000 ] - [ 0.0000000000000000, -0.0172853000000000, -0.0045468200000000 ] - [ 0.0000000000000000, -0.0179022800000000, -0.0068053200000000 ] - [ 0.0000000000000000, -0.0173638900000000, -0.0050377300000000 ] - [ 0.0000000000000000, 0.0094414600000000, 0.0151475500000000 ] - [ 0.0000000000000000, 0.0093614800000000, 0.0159463300000000 ] - [ 0.0000000000000000, 0.0144747900000000, 0.0110434400000000 ] - [ 0.0000000000000000, 0.0096046400000000, 0.0156987400000000 ] - [ 0.0000000000000000, -0.0099469000000000, 0.0166846000000000 ] - [ 0.0000000000000000, -0.0097737400000000, 0.0160998200000000 ] - [ 0.0000000000000000, -0.0096838300000000, 0.0158804000000000 ] - [ 0.0000000000000000, -0.0097988000000000, 0.0159425000000000 ] - [ 0.0004573300000000, 0.0184560300000000, -0.0040080700000000 ] - [ -0.0004573300000000, 0.0184560300000000, -0.0040080700000000 ] - [ 0.0001235300000000, 0.0173462500000000, -0.0049964600000000 ] - [ -0.0001235300000000, 0.0173462500000000, -0.0049964600000000 ] - [ -0.0003505500000000, -0.0182532500000000, -0.0047676700000000 ] - [ 0.0003505500000000, -0.0182532500000000, -0.0047676700000000 ] - [ 0.0001477200000000, -0.0176962300000000, -0.0048535500000000 ] - [ -0.0001477200000000, -0.0176962300000000, -0.0048535500000000 ] - [ 0.0000873500000000, 0.0098167900000000, 0.0160314300000000 ] - [ -0.0000873500000000, 0.0098167900000000, 0.0160314300000000 ] - [ 0.0005176400000000, 0.0089848300000000, 0.0153300200000000 ] - [ -0.0005176400000000, 0.0089848300000000, 0.0153300200000000 ] - [ 0.0003133100000000, -0.0092355800000000, 0.0176543200000000 ] - [ -0.0003133100000000, -0.0092355800000000, 0.0176543200000000 ] - [ 0.0001571100000000, -0.0094158900000000, 0.0157907100000000 ] - [ -0.0001571100000000, -0.0094158900000000, 0.0157907100000000 ] - [ 0.0000000000000000, -0.0054221000000000, 0.0239874300000000 ] - [ 0.0000000000000000, -0.0174766500000000, -0.0380058700000000 ] - [ 0.0000000000000000, -0.0182952800000000, -0.0411044400000000 ] - [ 0.0000000000000000, -0.0179654700000000, -0.0418453600000000 ] - [ 0.0000000000000000, 0.0180644400000000, -0.0408003700000000 ] - [ 0.0000000000000000, 0.0179898700000000, -0.0410997200000000 ] - [ 0.0000000000000000, 0.0182145200000000, -0.0407965900000000 ] - [ 0.0000000000000000, 0.0180797800000000, -0.0410966500000000 ] - [ -0.0186776300000000, -0.0059567000000000, 0.0151055900000000 ] - [ -0.0187690100000000, -0.0059548200000000, 0.0150821000000000 ] - [ -0.0182877000000000, -0.0060180200000000, 0.0148107600000000 ] - [ -0.0186405000000000, -0.0060857100000000, 0.0148710600000000 ] - [ 0.0214944800000000, 0.0055123000000000, 0.0167496100000000 ] - [ 0.0181668800000000, 0.0061516200000000, 0.0141433900000000 ] - [ 0.0179510500000000, 0.0059976700000000, 0.0154773800000000 ] - [ 0.0177491200000000, 0.0068922900000000, 0.0152887500000000 ] - [ 0.0186776300000000, -0.0059567000000000, 0.0151055900000000 ] - [ 0.0187690100000000, -0.0059548200000000, 0.0150821000000000 ] - [ 0.0182877000000000, -0.0060180200000000, 0.0148107600000000 ] - [ 0.0186405000000000, -0.0060857100000000, 0.0148710600000000 ] - [ -0.0214944800000000, 0.0055123000000000, 0.0167496100000000 ] - [ -0.0181668800000000, 0.0061516200000000, 0.0141433900000000 ] - [ -0.0179510500000000, 0.0059976700000000, 0.0154773800000000 ] - [ -0.0177491200000000, 0.0068922900000000, 0.0152887500000000 ] - [ 0.0002642900000000, -0.0177947400000000, -0.0409268100000000 ] - [ -0.0002642900000000, -0.0177947400000000, -0.0409268100000000 ] - [ 0.0001269200000000, -0.0180440500000000, -0.0413867400000000 ] - [ -0.0001269200000000, -0.0180440500000000, -0.0413867400000000 ] - [ -0.0014519700000000, 0.0196996600000000, -0.0417528500000000 ] - [ 0.0014519700000000, 0.0196996600000000, -0.0417528500000000 ] - [ 0.0006951400000000, 0.0176326600000000, -0.0417493500000000 ] - [ -0.0006951400000000, 0.0176326600000000, -0.0417493500000000 ] - [ -0.0185411500000000, -0.0062978900000000, 0.0151363400000000 ] - [ -0.0182757100000000, -0.0067905700000000, 0.0151900700000000 ] - [ 0.0077854100000000, -0.0160331100000000, -0.0145305600000000 ] - [ -0.0182384500000000, -0.0066818700000000, 0.0130990200000000 ] - [ 0.0186815700000000, 0.0065976000000000, 0.0143975600000000 ] - [ 0.0185435200000000, 0.0061709200000000, 0.0148120400000000 ] - [ 0.0186014500000000, 0.0063358000000000, 0.0151009100000000 ] - [ 0.0185695200000000, 0.0061373400000000, 0.0151414000000000 ] - [ 0.0185411500000000, -0.0062978900000000, 0.0151363400000000 ] - [ 0.0182757100000000, -0.0067905700000000, 0.0151900700000000 ] - [ -0.0077854100000000, -0.0160331100000000, -0.0145305600000000 ] - [ 0.0182384500000000, -0.0066818700000000, 0.0130990200000000 ] - [ -0.0186815700000000, 0.0065976000000000, 0.0143975600000000 ] - [ -0.0185435200000000, 0.0061709200000000, 0.0148120400000000 ] - [ -0.0186014500000000, 0.0063358000000000, 0.0151009100000000 ] - [ -0.0185695200000000, 0.0061373400000000, 0.0151414000000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001007400000000, 0.0175883500000000, -0.0044988800000000 ] - [ 0.0000513900000000, 0.0176785300000000, -0.0044822900000000 ] - [ 0.0019105500000000, 0.0200027700000000, -0.0035040500000000 ] - [ -0.0001334200000000, 0.0177914300000000, -0.0049423000000000 ] - [ 0.0000847800000000, -0.0174138400000000, -0.0046481900000000 ] - [ -0.0000450200000000, -0.0174299300000000, -0.0047698100000000 ] - [ -0.0000212000000000, -0.0174792400000000, -0.0048474900000000 ] - [ -0.0001803000000000, -0.0169790600000000, -0.0047383900000000 ] - [ 0.0006254700000000, 0.0082049400000000, 0.0154049800000000 ] - [ -0.0002127900000000, 0.0093636100000000, 0.0157830400000000 ] - [ -0.0000241100000000, 0.0095331400000000, 0.0158281300000000 ] - [ 0.0000288500000000, 0.0094178900000000, 0.0159673000000000 ] - [ -0.0000271500000000, -0.0095828900000000, 0.0162333200000000 ] - [ -0.0000017400000000, -0.0096656800000000, 0.0160339800000000 ] - [ 0.0017328500000000, -0.0103138600000000, 0.0178776300000000 ] - [ -0.0000485900000000, -0.0099136300000000, 0.0158933800000000 ] - [ -0.0000778400000000, 0.0172739300000000, -0.0047003400000000 ] - [ 0.0000666100000000, 0.0173810400000000, -0.0047346000000000 ] - [ -0.0002038600000000, 0.0176021500000000, -0.0047878400000000 ] - [ 0.0017550100000000, 0.0188957100000000, -0.0052415200000000 ] - [ -0.0001360300000000, -0.0174520400000000, -0.0045809700000000 ] - [ 0.0026350300000000, -0.0170483800000000, -0.0022182300000000 ] - [ -0.0002031800000000, -0.0176290700000000, -0.0049174500000000 ] - [ 0.0003848700000000, -0.0177204800000000, -0.0049443400000000 ] - [ -0.0002456500000000, 0.0095065100000000, 0.0159348200000000 ] - [ 0.0016596800000000, 0.0082244200000000, 0.0168109600000000 ] - [ -0.0001675900000000, 0.0097047600000000, 0.0159312900000000 ] - [ 0.0003042800000000, 0.0096406000000000, 0.0161419100000000 ] - [ -0.0001663900000000, -0.0096637100000000, 0.0160062100000000 ] - [ 0.0000819400000000, -0.0095034700000000, 0.0159474200000000 ] - [ -0.0001922500000000, -0.0095149500000000, 0.0158271600000000 ] - [ 0.0003807300000000, -0.0096158200000000, 0.0157091200000000 ] - [ -0.0000196700000000, -0.0179550300000000, -0.0409535100000000 ] - [ -0.0000672300000000, -0.0179605600000000, -0.0408605800000000 ] - [ -0.0000007700000000, -0.0182323700000000, -0.0413434200000000 ] - [ -0.0001121900000000, -0.0180238800000000, -0.0409885500000000 ] - [ -0.0008606500000000, 0.0169522500000000, -0.0381801600000000 ] - [ -0.0008761500000000, 0.0179943400000000, -0.0414644400000000 ] - [ -0.0003570300000000, 0.0180337300000000, -0.0416807600000000 ] - [ -0.0006675200000000, 0.0166378800000000, -0.0418916600000000 ] - [ -0.0800795900000000, 0.0036819400000000, 0.0381361600000000 ] - [ -0.0165299500000000, -0.0064926200000000, 0.0142288900000000 ] - [ -0.0186866300000000, -0.0061447600000000, 0.0149456300000000 ] - [ -0.0181875800000000, -0.0061178400000000, 0.0147518300000000 ] - [ 0.0188629200000000, 0.0060372800000000, 0.0147350300000000 ] - [ 0.0183454900000000, 0.0063049600000000, 0.0148137900000000 ] - [ 0.0188633800000000, 0.0060005200000000, 0.0151084900000000 ] - [ 0.0183454400000000, 0.0061696000000000, 0.0148436800000000 ] - [ 0.0191953500000000, -0.0055351200000000, 0.0162895400000000 ] - [ 0.0269298600000000, -0.0063425100000000, 0.0149779000000000 ] - [ 0.0188308600000000, -0.0060835800000000, 0.0150700900000000 ] - [ 0.0182535800000000, -0.0060879300000000, 0.0148270400000000 ] - [ -0.0189003900000000, 0.0057972100000000, 0.0145821700000000 ] - [ -0.0183849000000000, 0.0062102200000000, 0.0148455900000000 ] - [ -0.0189013300000000, 0.0058674300000000, 0.0151838400000000 ] - [ -0.0183846900000000, 0.0061957600000000, 0.0149065600000000 ] - [ -0.0003683800000000, -0.0175200000000000, -0.0413582000000000 ] - [ 0.0003259300000000, -0.0176292000000000, -0.0410876800000000 ] - [ -0.0004883400000000, -0.0178402300000000, -0.0414008400000000 ] - [ 0.0389484500000000, -0.0268620200000000, -0.0685886000000000 ] - [ -0.0003631100000000, 0.0179914900000000, -0.0410869000000000 ] - [ 0.0005431200000000, 0.0180947900000000, -0.0409506400000000 ] - [ -0.0002938100000000, 0.0179572800000000, -0.0410593400000000 ] - [ 0.0004173000000000, 0.0179023800000000, -0.0410272100000000 ] - [ -0.0185545800000000, -0.0061174400000000, 0.0150860200000000 ] - [ -0.0185555000000000, -0.0061967000000000, 0.0149427300000000 ] - [ -0.0185150800000000, -0.0061208100000000, 0.0148471000000000 ] - [ -0.0185164800000000, -0.0062540900000000, 0.0147718100000000 ] - [ 0.0180965000000000, 0.0058174100000000, 0.0148173300000000 ] - [ 0.0188376600000000, 0.0060226000000000, 0.0152470100000000 ] - [ 0.0180906200000000, 0.0065026000000000, 0.0159076700000000 ] - [ 0.0188371900000000, 0.0060653500000000, 0.0155110600000000 ] - [ 0.0185537700000000, -0.0060550400000000, 0.0150904500000000 ] - [ 0.0186778400000000, -0.0061950700000000, 0.0149633800000000 ] - [ 0.0185059800000000, -0.0061743400000000, 0.0148994100000000 ] - [ 0.0185775300000000, -0.0062417900000000, 0.0147959400000000 ] - [ -0.0162120500000000, 0.0071636200000000, 0.0122980900000000 ] - [ -0.0183472200000000, 0.0060234400000000, 0.0150524400000000 ] - [ -0.0183407000000000, 0.0060844400000000, 0.0153301600000000 ] - [ -0.0161829500000000, 0.0057906800000000, 0.0133417400000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001050000000000, 0.0174558300000000, -0.0050002800000000 ] - [ -0.0000507200000000, 0.0173659800000000, -0.0050191000000000 ] - [ -0.0019479000000000, 0.0149627500000000, -0.0060243600000000 ] - [ 0.0001320200000000, 0.0172606400000000, -0.0045523900000000 ] - [ -0.0000887500000000, -0.0176338300000000, -0.0048504600000000 ] - [ 0.0000456600000000, -0.0176124600000000, -0.0047288100000000 ] - [ 0.0000202600000000, -0.0175655900000000, -0.0046508200000000 ] - [ 0.0001798900000000, -0.0180677600000000, -0.0047591300000000 ] - [ -0.0006540400000000, 0.0110149700000000, 0.0165220400000000 ] - [ 0.0002127500000000, 0.0098025900000000, 0.0161145300000000 ] - [ 0.0000232000000000, 0.0096387700000000, 0.0160731400000000 ] - [ -0.0000287500000000, 0.0097548600000000, 0.0159341600000000 ] - [ 0.0000236300000000, -0.0095893900000000, 0.0156681800000000 ] - [ 0.0000028600000000, -0.0095076900000000, 0.0158660400000000 ] - [ -0.0017719100000000, -0.0088331000000000, 0.0139478300000000 ] - [ 0.0000450200000000, -0.0092606300000000, 0.0160185300000000 ] - [ 0.0000778800000000, 0.0177712900000000, -0.0047985300000000 ] - [ -0.0000669300000000, 0.0176644200000000, -0.0047632300000000 ] - [ 0.0002020100000000, 0.0174403500000000, -0.0047106000000000 ] - [ -0.0017264500000000, 0.0161812900000000, -0.0042805300000000 ] - [ 0.0001357700000000, -0.0175942400000000, -0.0049165300000000 ] - [ -0.0026027400000000, -0.0179795900000000, -0.0072172300000000 ] - [ 0.0002034400000000, -0.0174150500000000, -0.0045795200000000 ] - [ -0.0003822500000000, -0.0173259200000000, -0.0045487700000000 ] - [ 0.0002446900000000, 0.0096666400000000, 0.0159675600000000 ] - [ -0.0016300100000000, 0.0109040200000000, 0.0150976500000000 ] - [ 0.0001677800000000, 0.0094680000000000, 0.0159686400000000 ] - [ -0.0003035900000000, 0.0095310500000000, 0.0157596600000000 ] - [ 0.0001668200000000, -0.0095044600000000, 0.0158941500000000 ] - [ -0.0000795300000000, -0.0096693900000000, 0.0159543800000000 ] - [ 0.0001921300000000, -0.0096567900000000, 0.0160755100000000 ] - [ -0.0003793200000000, -0.0095546000000000, 0.0161930900000000 ] - [ 0.0000168300000000, -0.0180371400000000, -0.0411501000000000 ] - [ 0.0000686600000000, -0.0180321100000000, -0.0412420900000000 ] - [ -0.0000021900000000, -0.0177603800000000, -0.0407600900000000 ] - [ 0.0001117300000000, -0.0179679900000000, -0.0411137300000000 ] - [ 0.0008423300000000, 0.0190615900000000, -0.0439548300000000 ] - [ 0.0008754700000000, 0.0180053200000000, -0.0406461200000000 ] - [ 0.0003491500000000, 0.0179630400000000, -0.0404214400000000 ] - [ 0.0006643500000000, 0.0193557400000000, -0.0402008400000000 ] - [ 0.0413491700000000, -0.0154839800000000, -0.0068877500000000 ] - [ -0.0206283100000000, -0.0057855700000000, 0.0156089800000000 ] - [ -0.0184723500000000, -0.0061304800000000, 0.0149038700000000 ] - [ -0.0189705800000000, -0.0061572200000000, 0.0150968500000000 ] - [ 0.0182938400000000, 0.0062375000000000, 0.0151156100000000 ] - [ 0.0188104900000000, 0.0059676800000000, 0.0150365000000000 ] - [ 0.0182940800000000, 0.0062738800000000, 0.0147411300000000 ] - [ 0.0188103400000000, 0.0061063800000000, 0.0150054200000000 ] - [ 0.0180099100000000, -0.0067372100000000, 0.0135659900000000 ] - [ 0.0103956600000000, -0.0059439300000000, 0.0148367700000000 ] - [ 0.0183283600000000, -0.0061908300000000, 0.0147823700000000 ] - [ 0.0189036000000000, -0.0061892800000000, 0.0150201900000000 ] - [ -0.0182576500000000, 0.0064744000000000, 0.0152689900000000 ] - [ -0.0187724000000000, 0.0060645700000000, 0.0150052000000000 ] - [ -0.0182584800000000, 0.0064049600000000, 0.0146695300000000 ] - [ -0.0187721200000000, 0.0060794600000000, 0.0149427800000000 ] - [ 0.0003696500000000, -0.0184832800000000, -0.0407486400000000 ] - [ -0.0003241900000000, -0.0183681300000000, -0.0410116500000000 ] - [ 0.0004447300000000, -0.0181575600000000, -0.0407119300000000 ] - [ -0.0374906800000000, -0.0095893000000000, -0.0148381800000000 ] - [ 0.0003625300000000, 0.0180004800000000, -0.0410152900000000 ] - [ -0.0005408300000000, 0.0178956500000000, -0.0411560900000000 ] - [ 0.0002932800000000, 0.0180350400000000, -0.0410431300000000 ] - [ -0.0004143300000000, 0.0180894000000000, -0.0410755500000000 ] - [ -0.0186014000000000, -0.0061562900000000, 0.0147628200000000 ] - [ -0.0186022900000000, -0.0060792000000000, 0.0149074700000000 ] - [ -0.0186407800000000, -0.0061543300000000, 0.0150038900000000 ] - [ -0.0186417600000000, -0.0060199400000000, 0.0150785900000000 ] - [ 0.0190786700000000, 0.0064799800000000, 0.0150161600000000 ] - [ 0.0183206000000000, 0.0062488000000000, 0.0146083700000000 ] - [ 0.0190726500000000, 0.0057760900000000, 0.0139574300000000 ] - [ 0.0183201400000000, 0.0062090900000000, 0.0143303000000000 ] - [ 0.0186045200000000, -0.0062184200000000, 0.0147600900000000 ] - [ 0.0184787800000000, -0.0060800700000000, 0.0148858500000000 ] - [ 0.0186520500000000, -0.0060992000000000, 0.0149508100000000 ] - [ 0.0185781200000000, -0.0060329400000000, 0.0150542400000000 ] - [ -0.0209856600000000, 0.0050869400000000, 0.0175957000000000 ] - [ -0.0188159200000000, 0.0062493300000000, 0.0148016800000000 ] - [ -0.0188095600000000, 0.0061913600000000, 0.0145179800000000 ] - [ -0.0209561200000000, 0.0064851000000000, 0.0164910600000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000271400000000, 0.0173682900000000, -0.0047883700000000 ] - [ -0.0000523000000000, 0.0173253700000000, -0.0048799800000000 ] - [ 0.0031069000000000, 0.0221536400000000, -0.0028180300000000 ] - [ 0.0001595200000000, 0.0174074200000000, -0.0046320000000000 ] - [ -0.0000456200000000, -0.0179356300000000, -0.0046935600000000 ] - [ -0.0000079800000000, -0.0176113500000000, -0.0047353400000000 ] - [ -0.0000159300000000, -0.0177403900000000, -0.0047700200000000 ] - [ -0.0000013500000000, -0.0177346200000000, -0.0047383000000000 ] - [ -0.0012027700000000, 0.0122547100000000, 0.0165184700000000 ] - [ -0.0000436800000000, 0.0096615500000000, 0.0159265900000000 ] - [ 0.0000541100000000, 0.0097136600000000, 0.0160583000000000 ] - [ -0.0000627200000000, 0.0097652400000000, 0.0159993900000000 ] - [ 0.0000716700000000, -0.0094888100000000, 0.0156438600000000 ] - [ -0.0000585700000000, -0.0094781600000000, 0.0158441500000000 ] - [ -0.0008247800000000, -0.0085048800000000, 0.0149829700000000 ] - [ -0.0002324300000000, -0.0093923700000000, 0.0161399900000000 ] - [ 0.0000323800000000, 0.0177401800000000, -0.0047774900000000 ] - [ -0.0000179800000000, 0.0176471700000000, -0.0048033100000000 ] - [ 0.0000718300000000, 0.0175542200000000, -0.0047455800000000 ] - [ 0.0007478200000000, 0.0193153500000000, -0.0053530200000000 ] - [ -0.0000051000000000, -0.0174387900000000, -0.0048728200000000 ] - [ 0.0003540500000000, -0.0167336900000000, -0.0043998200000000 ] - [ 0.0000745100000000, -0.0173820700000000, -0.0046081300000000 ] - [ -0.0000131000000000, -0.0173186300000000, -0.0042958500000000 ] - [ -0.0000127800000000, 0.0095635300000000, 0.0159656900000000 ] - [ -0.0012339600000000, 0.0118127400000000, 0.0152704100000000 ] - [ 0.0000433700000000, 0.0093944800000000, 0.0159515800000000 ] - [ 0.0000076700000000, 0.0094562100000000, 0.0158160700000000 ] - [ 0.0000391100000000, -0.0096332100000000, 0.0159305800000000 ] - [ 0.0000223000000000, -0.0097353700000000, 0.0159627800000000 ] - [ 0.0000112700000000, -0.0097212600000000, 0.0159795700000000 ] - [ -0.0000190800000000, -0.0100946100000000, 0.0159553800000000 ] - [ 0.0001158700000000, -0.0179967300000000, -0.0412311500000000 ] - [ -0.0000981000000000, -0.0180035500000000, -0.0412343000000000 ] - [ 0.0001922300000000, -0.0175785600000000, -0.0411661600000000 ] - [ -0.0000792600000000, -0.0179147000000000, -0.0411013600000000 ] - [ -0.0002378900000000, 0.0230366800000000, -0.0416182000000000 ] - [ -0.0000037200000000, 0.0180757800000000, -0.0410326100000000 ] - [ -0.0000820900000000, 0.0181378300000000, -0.0411903100000000 ] - [ 0.0003248300000000, 0.0187401300000000, -0.0402878800000000 ] - [ -0.0089185000000000, -0.0310177400000000, 0.0055332300000000 ] - [ -0.0189369200000000, -0.0060904700000000, 0.0150090000000000 ] - [ -0.0185845100000000, -0.0062239500000000, 0.0149718600000000 ] - [ -0.0185542400000000, -0.0062273900000000, 0.0146818700000000 ] - [ 0.0184409100000000, 0.0061744800000000, 0.0150703400000000 ] - [ 0.0186105900000000, 0.0062124800000000, 0.0149407700000000 ] - [ 0.0184774400000000, 0.0061743100000000, 0.0148499500000000 ] - [ 0.0187476600000000, 0.0062127000000000, 0.0146573800000000 ] - [ 0.0179774800000000, -0.0072032300000000, 0.0142028300000000 ] - [ 0.0187613700000000, -0.0082128600000000, 0.0136681500000000 ] - [ 0.0185224200000000, -0.0061985400000000, 0.0149142200000000 ] - [ 0.0185267200000000, -0.0062106000000000, 0.0149012700000000 ] - [ -0.0183087100000000, 0.0064362100000000, 0.0149997800000000 ] - [ -0.0186366100000000, 0.0060681500000000, 0.0149705400000000 ] - [ -0.0182382200000000, 0.0064371200000000, 0.0144103300000000 ] - [ -0.0186510300000000, 0.0060682700000000, 0.0149262500000000 ] - [ -0.0003006400000000, -0.0182468100000000, -0.0403940400000000 ] - [ 0.0001068700000000, -0.0181763900000000, -0.0408906300000000 ] - [ 0.0005526700000000, -0.0177469900000000, -0.0405002100000000 ] - [ -0.0096081900000000, -0.0080170800000000, -0.0309527200000000 ] - [ 0.0000983000000000, 0.0179918700000000, -0.0410175100000000 ] - [ -0.0002081300000000, 0.0181833800000000, -0.0405923500000000 ] - [ 0.0001113200000000, 0.0180393800000000, -0.0410518500000000 ] - [ -0.0003348700000000, 0.0180754800000000, -0.0408527800000000 ] - [ -0.0186374000000000, -0.0057839000000000, 0.0148979300000000 ] - [ -0.0185566400000000, -0.0057828400000000, 0.0150131200000000 ] - [ -0.0186957800000000, -0.0060786500000000, 0.0150062100000000 ] - [ -0.0185611500000000, -0.0060788800000000, 0.0149554300000000 ] - [ 0.0189371800000000, 0.0061328600000000, 0.0138182000000000 ] - [ 0.0185036100000000, 0.0061526100000000, 0.0150954900000000 ] - [ 0.0182464300000000, 0.0061364200000000, 0.0160764200000000 ] - [ 0.0184629500000000, 0.0061528700000000, 0.0146969300000000 ] - [ 0.0184932200000000, -0.0049868800000000, 0.0149460500000000 ] - [ 0.0186358800000000, -0.0060900900000000, 0.0149356400000000 ] - [ 0.0186154100000000, -0.0060468300000000, 0.0149356200000000 ] - [ 0.0186831800000000, -0.0060586400000000, 0.0150185100000000 ] - [ -0.0182196000000000, 0.0046362900000000, 0.0145896300000000 ] - [ -0.0185224500000000, 0.0059304200000000, 0.0148471100000000 ] - [ -0.0184657500000000, 0.0059302100000000, 0.0150290100000000 ] - [ -0.0196234100000000, 0.0046464500000000, 0.0145108300000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000289600000000, 0.0176754700000000, -0.0047072800000000 ] - [ 0.0000511000000000, 0.0177178600000000, -0.0046181400000000 ] - [ -0.0032259200000000, 0.0127517900000000, -0.0067496000000000 ] - [ -0.0001604600000000, 0.0176339500000000, -0.0048657600000000 ] - [ 0.0000475300000000, -0.0171107700000000, -0.0048066800000000 ] - [ 0.0000067400000000, -0.0174350900000000, -0.0047630800000000 ] - [ 0.0000161400000000, -0.0173048300000000, -0.0047271300000000 ] - [ 0.0000019400000000, -0.0173126500000000, -0.0047598900000000 ] - [ 0.0011461600000000, 0.0069697800000000, 0.0154166800000000 ] - [ 0.0000432500000000, 0.0095139900000000, 0.0159748900000000 ] - [ -0.0000531900000000, 0.0094606900000000, 0.0158432600000000 ] - [ 0.0000616500000000, 0.0094098600000000, 0.0159016400000000 ] - [ -0.0000698400000000, -0.0096835700000000, 0.0162525100000000 ] - [ 0.0000573100000000, -0.0096931200000000, 0.0160559300000000 ] - [ 0.0008243900000000, -0.0106724700000000, 0.0169201900000000 ] - [ 0.0002326500000000, -0.0097779400000000, 0.0157585700000000 ] - [ -0.0000320800000000, 0.0173071300000000, -0.0047205800000000 ] - [ 0.0000177500000000, 0.0173985700000000, -0.0046949900000000 ] - [ -0.0000712600000000, 0.0174931600000000, -0.0047526500000000 ] - [ -0.0006781300000000, 0.0158179000000000, -0.0041829800000000 ] - [ 0.0000048500000000, -0.0176031400000000, -0.0046254500000000 ] - [ -0.0003596600000000, -0.0183128000000000, -0.0051016600000000 ] - [ -0.0000738600000000, -0.0176616900000000, -0.0048885900000000 ] - [ 0.0000109500000000, -0.0177254200000000, -0.0052010000000000 ] - [ 0.0000119100000000, 0.0096063300000000, 0.0159338700000000 ] - [ 0.0013081400000000, 0.0072687700000000, 0.0166675100000000 ] - [ -0.0000428900000000, 0.0097761800000000, 0.0159512600000000 ] - [ -0.0000088300000000, 0.0097162600000000, 0.0160835300000000 ] - [ -0.0000399300000000, -0.0095428400000000, 0.0159702900000000 ] - [ -0.0000224200000000, -0.0094388000000000, 0.0159375000000000 ] - [ -0.0000101400000000, -0.0094525300000000, 0.0159217100000000 ] - [ 0.0000163900000000, -0.0090801100000000, 0.0159485200000000 ] - [ -0.0001140700000000, -0.0179962800000000, -0.0408726600000000 ] - [ 0.0000965700000000, -0.0179898600000000, -0.0408705100000000 ] - [ -0.0001857900000000, -0.0184135400000000, -0.0409309700000000 ] - [ 0.0000761500000000, -0.0180781600000000, -0.0410003700000000 ] - [ 0.0001737000000000, 0.0129578600000000, -0.0403619800000000 ] - [ 0.0000083300000000, 0.0179160200000000, -0.0410648900000000 ] - [ 0.0000837700000000, 0.0178508300000000, -0.0409138200000000 ] - [ -0.0003152600000000, 0.0172515800000000, -0.0418213200000000 ] - [ -0.0280772400000000, 0.0187429900000000, 0.0242598300000000 ] - [ -0.0182305000000000, -0.0061825300000000, 0.0148434800000000 ] - [ -0.0185707500000000, -0.0060502800000000, 0.0148778500000000 ] - [ -0.0185944400000000, -0.0060541200000000, 0.0151635500000000 ] - [ 0.0187149000000000, 0.0060996700000000, 0.0147799600000000 ] - [ 0.0185478000000000, 0.0060610500000000, 0.0149101800000000 ] - [ 0.0186784300000000, 0.0060995800000000, 0.0149996400000000 ] - [ 0.0184111600000000, 0.0060611600000000, 0.0151895600000000 ] - [ 0.0191804400000000, -0.0050794000000000, 0.0156241500000000 ] - [ 0.0183635600000000, -0.0040715100000000, 0.0161760400000000 ] - [ 0.0186303800000000, -0.0060783400000000, 0.0149315200000000 ] - [ 0.0186286100000000, -0.0060645800000000, 0.0149497500000000 ] - [ -0.0188466700000000, 0.0058382900000000, 0.0148496600000000 ] - [ -0.0185210200000000, 0.0062051100000000, 0.0148803300000000 ] - [ -0.0189161300000000, 0.0058391900000000, 0.0154351900000000 ] - [ -0.0185059700000000, 0.0062052300000000, 0.0149238300000000 ] - [ 0.0002972000000000, -0.0177314400000000, -0.0417054600000000 ] - [ -0.0001062900000000, -0.0178145700000000, -0.0412113000000000 ] - [ -0.0005421400000000, -0.0182436800000000, -0.0415887100000000 ] - [ 0.0095718800000000, -0.0278622800000000, -0.0511169200000000 ] - [ -0.0000969500000000, 0.0180009500000000, -0.0410860200000000 ] - [ 0.0002052800000000, 0.0178091900000000, -0.0415106500000000 ] - [ -0.0001103200000000, 0.0179522400000000, -0.0410514700000000 ] - [ 0.0003313800000000, 0.0179169800000000, -0.0412479000000000 ] - [ -0.0185206300000000, -0.0064906900000000, 0.0149524000000000 ] - [ -0.0185961300000000, -0.0064895600000000, 0.0148366500000000 ] - [ -0.0184622700000000, -0.0061943000000000, 0.0148437200000000 ] - [ -0.0185952600000000, -0.0061945800000000, 0.0148951600000000 ] - [ 0.0182110500000000, 0.0061387100000000, 0.0160223600000000 ] - [ 0.0186481500000000, 0.0061227100000000, 0.0147542700000000 ] - [ 0.0189094600000000, 0.0061423500000000, 0.0137658100000000 ] - [ 0.0186899000000000, 0.0061230000000000, 0.0151501300000000 ] - [ 0.0186571700000000, -0.0072908800000000, 0.0149012800000000 ] - [ 0.0185215300000000, -0.0061834600000000, 0.0149143900000000 ] - [ 0.0185409300000000, -0.0062265300000000, 0.0149134900000000 ] - [ 0.0184749400000000, -0.0062141800000000, 0.0148320000000000 ] - [ -0.0189140400000000, 0.0076236500000000, 0.0152302700000000 ] - [ -0.0186302800000000, 0.0063462300000000, 0.0150036800000000 ] - [ -0.0186920400000000, 0.0063461600000000, 0.0148187700000000 ] - [ -0.0175476400000000, 0.0076341200000000, 0.0153536600000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000618700000000, 0.0174794400000000, -0.0050671100000000 ] - [ -0.0000968700000000, 0.0174839900000000, -0.0049242900000000 ] - [ 0.0015017200000000, 0.0196137300000000, -0.0035210500000000 ] - [ -0.0000352900000000, 0.0175549400000000, -0.0045155400000000 ] - [ 0.0001813800000000, -0.0175813700000000, -0.0046780000000000 ] - [ -0.0000987700000000, -0.0175269900000000, -0.0047459700000000 ] - [ -0.0001198500000000, -0.0177195700000000, -0.0047982700000000 ] - [ 0.0001787600000000, -0.0178422500000000, -0.0047640100000000 ] - [ -0.0003815700000000, 0.0103211400000000, 0.0161849000000000 ] - [ -0.0000536700000000, 0.0096359000000000, 0.0159614800000000 ] - [ 0.0000229200000000, 0.0096791200000000, 0.0158602100000000 ] - [ -0.0000268600000000, 0.0096581500000000, 0.0159412600000000 ] - [ 0.0002252700000000, -0.0095722100000000, 0.0157994200000000 ] - [ -0.0001582100000000, -0.0095672200000000, 0.0158436900000000 ] - [ 0.0028300500000000, -0.0106362700000000, 0.0212834200000000 ] - [ 0.0000366500000000, -0.0094620800000000, 0.0161824200000000 ] - [ 0.0000470100000000, 0.0177042100000000, -0.0047767500000000 ] - [ -0.0000254100000000, 0.0175317400000000, -0.0049127500000000 ] - [ 0.0000261900000000, 0.0174731400000000, -0.0046915400000000 ] - [ -0.0005608900000000, 0.0166925600000000, -0.0037697100000000 ] - [ -0.0000503900000000, -0.0175259800000000, -0.0048466500000000 ] - [ 0.0017116500000000, -0.0170802500000000, -0.0023268200000000 ] - [ -0.0000326900000000, -0.0174213700000000, -0.0047115500000000 ] - [ -0.0001228900000000, -0.0171961000000000, -0.0050294100000000 ] - [ 0.0000221300000000, 0.0096419300000000, 0.0159603900000000 ] - [ 0.0001410800000000, 0.0093672200000000, 0.0165762900000000 ] - [ 0.0000280000000000, 0.0094558800000000, 0.0159427300000000 ] - [ -0.0000637900000000, 0.0095510300000000, 0.0155721700000000 ] - [ 0.0000589600000000, -0.0095406500000000, 0.0159359700000000 ] - [ -0.0001354300000000, -0.0094964700000000, 0.0158056700000000 ] - [ -0.0000161000000000, -0.0096710300000000, 0.0160018000000000 ] - [ -0.0000558700000000, -0.0096611000000000, 0.0163116200000000 ] - [ 0.0001885300000000, -0.0180781400000000, -0.0412288900000000 ] - [ -0.0001140000000000, -0.0180915000000000, -0.0412060100000000 ] - [ 0.0001102100000000, -0.0178671300000000, -0.0409409600000000 ] - [ -0.0000418800000000, -0.0179865400000000, -0.0409992000000000 ] - [ 0.0034780600000000, 0.0170379600000000, -0.0428837100000000 ] - [ 0.0004069800000000, 0.0176581400000000, -0.0402688900000000 ] - [ -0.0002895000000000, 0.0182788900000000, -0.0416072800000000 ] - [ 0.0007391000000000, 0.0193875600000000, -0.0414079000000000 ] - [ 0.0034408300000000, -0.0153674300000000, -0.0254139500000000 ] - [ -0.0192705800000000, -0.0060518400000000, 0.0146042600000000 ] - [ -0.0185572700000000, -0.0060900600000000, 0.0152529700000000 ] - [ -0.0187516400000000, -0.0063770300000000, 0.0151796200000000 ] - [ 0.0183948700000000, 0.0062117800000000, 0.0150491900000000 ] - [ 0.0186593300000000, 0.0064041100000000, 0.0149367600000000 ] - [ 0.0187690100000000, 0.0059915900000000, 0.0150497400000000 ] - [ 0.0186900000000000, 0.0061218500000000, 0.0149378400000000 ] - [ 0.0172293300000000, -0.0068482900000000, 0.0119418700000000 ] - [ 0.0184980400000000, -0.0073802800000000, 0.0095381800000000 ] - [ 0.0184345000000000, -0.0061445900000000, 0.0150143600000000 ] - [ 0.0186743200000000, -0.0061616500000000, 0.0150473900000000 ] - [ -0.0183213200000000, 0.0066498400000000, 0.0150229200000000 ] - [ -0.0185966900000000, 0.0061355800000000, 0.0149440600000000 ] - [ -0.0189216500000000, 0.0060611200000000, 0.0150250400000000 ] - [ -0.0186586300000000, 0.0060918500000000, 0.0149449200000000 ] - [ 0.0004035900000000, -0.0183862300000000, -0.0413121400000000 ] - [ -0.0001751700000000, -0.0182330700000000, -0.0412574400000000 ] - [ 0.0009208700000000, -0.0175909200000000, -0.0392299600000000 ] - [ -0.0246884900000000, -0.0096814500000000, -0.0115596400000000 ] - [ 0.0001063300000000, 0.0179833700000000, -0.0409376300000000 ] - [ -0.0002618000000000, 0.0180228400000000, -0.0405222400000000 ] - [ -0.0000195100000000, 0.0179766700000000, -0.0412674400000000 ] - [ 0.0000906100000000, 0.0179777400000000, -0.0412263600000000 ] - [ -0.0185612200000000, -0.0060474100000000, 0.0147814700000000 ] - [ -0.0184176100000000, -0.0061643600000000, 0.0147815200000000 ] - [ -0.0187319400000000, -0.0061074100000000, 0.0150891100000000 ] - [ -0.0186563100000000, -0.0060560400000000, 0.0150891000000000 ] - [ 0.0176038900000000, 0.0049681600000000, 0.0173891500000000 ] - [ 0.0179902400000000, 0.0063627800000000, 0.0147500000000000 ] - [ 0.0186789100000000, 0.0072264200000000, 0.0173530700000000 ] - [ 0.0182566500000000, 0.0059649500000000, 0.0147510200000000 ] - [ 0.0184145200000000, -0.0061134300000000, 0.0146885800000000 ] - [ 0.0185402300000000, -0.0061263500000000, 0.0148749000000000 ] - [ 0.0186037400000000, -0.0061267500000000, 0.0151099600000000 ] - [ 0.0187071600000000, -0.0060440500000000, 0.0150272400000000 ] - [ -0.0201799200000000, 0.0065590200000000, 0.0169998100000000 ] - [ -0.0181733800000000, 0.0060309800000000, 0.0150136300000000 ] - [ -0.0184549400000000, 0.0062142300000000, 0.0150174200000000 ] - [ -0.0212254700000000, 0.0064613200000000, 0.0169805200000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000621000000000, 0.0175651300000000, -0.0044302600000000 ] - [ 0.0000966400000000, 0.0175606200000000, -0.0045739500000000 ] - [ -0.0015139300000000, 0.0154056100000000, -0.0059715200000000 ] - [ 0.0000342800000000, 0.0174838700000000, -0.0049834900000000 ] - [ -0.0001805800000000, -0.0174661200000000, -0.0048176900000000 ] - [ 0.0000988400000000, -0.0175162500000000, -0.0047516300000000 ] - [ 0.0001215200000000, -0.0173206800000000, -0.0047010500000000 ] - [ -0.0001775700000000, -0.0172028000000000, -0.0047345900000000 ] - [ 0.0003713300000000, 0.0088565200000000, 0.0157177100000000 ] - [ 0.0000533600000000, 0.0095362300000000, 0.0159417500000000 ] - [ -0.0000230300000000, 0.0094916500000000, 0.0160411300000000 ] - [ 0.0000267600000000, 0.0095134900000000, 0.0159601000000000 ] - [ -0.0002244200000000, -0.0095985600000000, 0.0161044500000000 ] - [ 0.0001573200000000, -0.0096054700000000, 0.0160576700000000 ] - [ -0.0029488400000000, -0.0084824700000000, 0.0104545100000000 ] - [ -0.0000406500000000, -0.0097092300000000, 0.0157139400000000 ] - [ -0.0000464000000000, 0.0173398800000000, -0.0047214000000000 ] - [ 0.0000254400000000, 0.0175112500000000, -0.0045857300000000 ] - [ -0.0000268900000000, 0.0175729500000000, -0.0048079200000000 ] - [ 0.0005718000000000, 0.0183616800000000, -0.0057330600000000 ] - [ 0.0000466500000000, -0.0175178600000000, -0.0046472600000000 ] - [ -0.0016120200000000, -0.0179297700000000, -0.0070438700000000 ] - [ 0.0000337700000000, -0.0176236000000000, -0.0047874000000000 ] - [ 0.0001230700000000, -0.0178510200000000, -0.0044662600000000 ] - [ -0.0000241700000000, 0.0095278100000000, 0.0159432900000000 ] - [ -0.0001292800000000, 0.0097918600000000, 0.0153270000000000 ] - [ -0.0000274200000000, 0.0097166600000000, 0.0159586800000000 ] - [ 0.0000612300000000, 0.0096205900000000, 0.0163293900000000 ] - [ -0.0000591900000000, -0.0096297600000000, 0.0159663100000000 ] - [ 0.0001346000000000, -0.0096743100000000, 0.0160964700000000 ] - [ 0.0000162400000000, -0.0095004000000000, 0.0158984700000000 ] - [ 0.0000550800000000, -0.0095088600000000, 0.0155874600000000 ] - [ -0.0001871600000000, -0.0179138400000000, -0.0408726500000000 ] - [ 0.0001138600000000, -0.0179001100000000, -0.0408963200000000 ] - [ -0.0001117600000000, -0.0181256100000000, -0.0411655600000000 ] - [ 0.0000422100000000, -0.0180060400000000, -0.0411052900000000 ] - [ -0.0034098500000000, 0.0189556800000000, -0.0392678100000000 ] - [ -0.0004103500000000, 0.0183352500000000, -0.0418292100000000 ] - [ 0.0002929600000000, 0.0177128900000000, -0.0405028000000000 ] - [ -0.0007342800000000, 0.0166062300000000, -0.0406999600000000 ] - [ -0.0415728900000000, 0.0033616200000000, 0.0558300600000000 ] - [ -0.0178906400000000, -0.0062174600000000, 0.0152542300000000 ] - [ -0.0185990500000000, -0.0061842600000000, 0.0145959000000000 ] - [ -0.0184062500000000, -0.0058957500000000, 0.0146702900000000 ] - [ 0.0187620300000000, 0.0060624500000000, 0.0148003200000000 ] - [ 0.0184974400000000, 0.0058723500000000, 0.0149121500000000 ] - [ 0.0183885400000000, 0.0062823300000000, 0.0148009300000000 ] - [ 0.0184672500000000, 0.0061527300000000, 0.0149133400000000 ] - [ 0.0199530200000000, -0.0054273700000000, 0.0178933900000000 ] - [ 0.0186391600000000, -0.0048726700000000, 0.0203442600000000 ] - [ 0.0187220100000000, -0.0061278500000000, 0.0148343100000000 ] - [ 0.0184812500000000, -0.0061133900000000, 0.0147991100000000 ] - [ -0.0188355600000000, 0.0056253000000000, 0.0148258500000000 ] - [ -0.0185600500000000, 0.0061382900000000, 0.0149051700000000 ] - [ -0.0182347200000000, 0.0062115000000000, 0.0148279100000000 ] - [ -0.0184989300000000, 0.0061823800000000, 0.0149061200000000 ] - [ -0.0004025500000000, -0.0176143400000000, -0.0407895400000000 ] - [ 0.0001783400000000, -0.0177564400000000, -0.0408420600000000 ] - [ -0.0009128700000000, -0.0183993400000000, -0.0428776000000000 ] - [ 0.0256594500000000, -0.0266150200000000, -0.0710940400000000 ] - [ -0.0001068600000000, 0.0180079800000000, -0.0411647700000000 ] - [ 0.0002624300000000, 0.0179663600000000, -0.0415789000000000 ] - [ 0.0000200200000000, 0.0180155600000000, -0.0408355300000000 ] - [ -0.0000907700000000, 0.0180149700000000, -0.0408773900000000 ] - [ -0.0185963200000000, -0.0062242300000000, 0.0150690900000000 ] - [ -0.0187407600000000, -0.0061101500000000, 0.0150691500000000 ] - [ -0.0184248300000000, -0.0061679200000000, 0.0147610500000000 ] - [ -0.0184996300000000, -0.0062188800000000, 0.0147611400000000 ] - [ 0.0195539300000000, 0.0072793700000000, 0.0124931800000000 ] - [ 0.0191707900000000, 0.0059100600000000, 0.0150971000000000 ] - [ 0.0184799000000000, 0.0050219900000000, 0.0124571400000000 ] - [ 0.0188954200000000, 0.0063064500000000, 0.0150980800000000 ] - [ 0.0187446800000000, -0.0061582700000000, 0.0151623800000000 ] - [ 0.0186175800000000, -0.0061479500000000, 0.0149753100000000 ] - [ 0.0185519700000000, -0.0061492100000000, 0.0147391200000000 ] - [ 0.0184492300000000, -0.0062308500000000, 0.0148225900000000 ] - [ -0.0170299500000000, 0.0057166300000000, 0.0128919000000000 ] - [ -0.0189853900000000, 0.0062413900000000, 0.0148354400000000 ] - [ -0.0187055200000000, 0.0060580700000000, 0.0148392700000000 ] - [ -0.0159279900000000, 0.0058204800000000, 0.0128728800000000 ]