# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0f41d66a-7cb8-44e6-8b54-3fd0d05a5363/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 Sr3ZnPtO6 / R-3c (167) / materials id 6730](https://mdr.nims.go.jp/datasets/895a42b8-11a3-4d51-80ce-fcaa74120ce6) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.770040333333338, 2.753984069999997, 3.754170609999996 ] # a - [ -4.770040336666661, 2.753984069999997, 3.754170609999996 ] # b - [ 0.000000003333338, -5.507968140000003, 3.754170609999996 ] # c points: - symbol: O # 1 coordinates: [ 0.213331740000000, 0.539709870000001, 0.406187820000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.406187820000000, 0.213331730000001, 0.539709880000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.539709880000000, 0.406187810000001, 0.213331740000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.093812170000000, 0.960290130000001, 0.286668260000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.286668260000000, 0.093812180000001, 0.960290120000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.960290120000000, 0.286668270000001, 0.093812170000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.786668260000000, 0.460290130000002, 0.593812180000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.593812180000000, 0.786668270000002, 0.460290120000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.460290120000000, 0.593812190000002, 0.786668260000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.906187830000000, 0.039709870000002, 0.713331740000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.039709880000000, 0.713331730000001, 0.906187830000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.713331740000000, 0.906187820000002, 0.039709880000000 ] mass: 15.999400 - symbol: Zn # 13 coordinates: [ 0.750000000000000, 0.750000000000002, 0.750000000000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.250000000000000, 0.250000000000001, 0.250000000000000 ] mass: 65.380000 - symbol: Sr # 15 coordinates: [ 0.113804080000000, 0.386195930000001, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.750000000000000, 0.113804090000001, 0.386195920000000 ] mass: 87.620000 - symbol: Sr # 17 coordinates: [ 0.613804080000000, 0.249999990000002, 0.886195920000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.886195920000000, 0.613804070000002, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.250000000000000, 0.886195910000002, 0.613804080000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.386195920000000, 0.750000010000001, 0.113804080000000 ] mass: 87.620000 - symbol: Pt # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 22 coordinates: [ 0.500000000000000, 0.500000000000002, 0.500000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.104820916571977, 0.060518384495001, 0.088790139810224 ] # a* - [ -0.104820916571977, 0.060518384368129, 0.088790139810224 ] # b* - [ -0.000000000000000, -0.121036768863130, 0.088790139810224 ] # c*unit_cell: lattice: - [ 9.540080670000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.770040340000000, 8.261952210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.262511829999999 ] # c points: - symbol: O # 1 coordinates: [ 0.826921930000000, 0.980221990000000, 0.386409810000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.019778010000000, 0.846699930000000, 0.386409810000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.153300070000000, 0.173078070000000, 0.386409810000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.646888650000000, 0.160255260000000, 0.446923520000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.839744740000000, 0.486633400000000, 0.446923520000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.513366600000000, 0.353111350000000, 0.446923520000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.173078070000000, 0.019778010000000, 0.613590190000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.980221990000000, 0.153300070000000, 0.613590190000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.846699930000000, 0.826921930000000, 0.613590190000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.353111350000000, 0.839744740000000, 0.553076480000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.486633400000000, 0.646888650000000, 0.553076480000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.160255260000000, 0.513366600000000, 0.553076480000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.493588590000000, 0.313555320000000, 0.719743150000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.686444680000000, 0.180033260000000, 0.719743150000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.819966740000000, 0.506411410000000, 0.719743150000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.313555320000000, 0.493588590000000, 0.780256850000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 17 coordinates: [ 0.506411410000000, 0.819966740000000, 0.780256850000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 18 coordinates: [ 0.180033260000000, 0.686444680000000, 0.780256850000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 19 coordinates: [ 0.839744740000000, 0.353111350000000, 0.946923520000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 20 coordinates: [ 0.646888650000000, 0.486633400000000, 0.946923520000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 21 coordinates: [ 0.513366600000000, 0.160255260000000, 0.946923520000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 22 coordinates: [ 0.019778010000000, 0.173078070000000, 0.886409810000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 23 coordinates: [ 0.153300070000000, 0.980221990000000, 0.886409810000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 24 coordinates: [ 0.826921930000000, 0.846699930000000, 0.886409810000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 25 coordinates: [ 0.160255260000000, 0.646888650000000, 0.053076480000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.353111350000000, 0.513366600000000, 0.053076480000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 27 coordinates: [ 0.486633400000000, 0.839744740000000, 0.053076480000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 28 coordinates: [ 0.980221990000000, 0.826921930000000, 0.113590190000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 29 coordinates: [ 0.173078070000000, 0.153300070000000, 0.113590190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 30 coordinates: [ 0.846699930000000, 0.019778010000000, 0.113590190000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 31 coordinates: [ 0.506411410000000, 0.686444680000000, 0.280256850000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 32 coordinates: [ 0.313555320000000, 0.819966740000000, 0.280256850000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 33 coordinates: [ 0.180033260000000, 0.493588590000000, 0.280256850000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.686444680000000, 0.506411410000000, 0.219743150000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 35 coordinates: [ 0.819966740000000, 0.313555320000000, 0.219743150000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 36 coordinates: [ 0.493588590000000, 0.180033260000000, 0.219743150000000 ] mass: 15.999400 reduced_to: 12 - symbol: Zn # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 38 - symbol: Zn # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083333330000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583333330000000 ] mass: 65.380000 reduced_to: 38 - symbol: Zn # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416666670000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916666670000000 ] mass: 65.380000 reduced_to: 38 - symbol: Sr # 43 coordinates: [ 0.697137410000000, 0.666666670000000, 0.416666670000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 44 coordinates: [ 0.333333330000000, 0.030470750000000, 0.416666670000000 ] mass: 87.620000 reduced_to: 44 - symbol: Sr # 45 coordinates: [ 0.030470750000000, 0.697137410000000, 0.583333330000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 46 coordinates: [ 0.302862590000000, 0.333333330000000, 0.583333330000000 ] mass: 87.620000 reduced_to: 46 - symbol: Sr # 47 coordinates: [ 0.666666670000000, 0.969529250000000, 0.583333330000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 48 coordinates: [ 0.969529250000000, 0.302862590000000, 0.416666670000000 ] mass: 87.620000 reduced_to: 48 - symbol: Sr # 49 coordinates: [ 0.363804080000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 50 coordinates: [ 0.000000000000000, 0.363804080000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 44 - symbol: Sr # 51 coordinates: [ 0.697137410000000, 0.030470750000000, 0.916666670000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 52 coordinates: [ 0.969529250000000, 0.666666670000000, 0.916666670000000 ] mass: 87.620000 reduced_to: 46 - symbol: Sr # 53 coordinates: [ 0.333333330000000, 0.302862590000000, 0.916666670000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 54 coordinates: [ 0.636195920000000, 0.636195920000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 48 - symbol: Sr # 55 coordinates: [ 0.030470750000000, 0.333333330000000, 0.083333330000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 56 coordinates: [ 0.666666670000000, 0.697137410000000, 0.083333330000000 ] mass: 87.620000 reduced_to: 44 - symbol: Sr # 57 coordinates: [ 0.363804080000000, 0.363804080000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 58 coordinates: [ 0.636195920000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 46 - symbol: Sr # 59 coordinates: [ 0.000000000000000, 0.636195920000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 60 coordinates: [ 0.302862590000000, 0.969529250000000, 0.083333330000000 ] mass: 87.620000 reduced_to: 48 - symbol: Pt # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 61 - symbol: Pt # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 62 - symbol: Pt # 63 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 61 - symbol: Pt # 64 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 195.084000 reduced_to: 62 - symbol: Pt # 65 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 61 - symbol: Pt # 66 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 195.084000 reduced_to: 62supercell: lattice: - [ 9.540080670000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.770040340000000, 8.261952210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.262511829999999 ] # c points: - symbol: O # 1 coordinates: [ 0.826921930000000, 0.980221990000000, 0.386409810000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.019778010000000, 0.846699930000000, 0.386409810000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.153300070000000, 0.173078070000000, 0.386409810000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.646888650000000, 0.160255260000000, 0.446923520000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.839744740000000, 0.486633400000000, 0.446923520000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.513366600000000, 0.353111350000000, 0.446923520000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.173078070000000, 0.019778010000000, 0.613590190000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.980221990000000, 0.153300070000000, 0.613590190000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.846699930000000, 0.826921930000000, 0.613590190000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.353111350000000, 0.839744740000000, 0.553076480000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.486633400000000, 0.646888650000000, 0.553076480000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.160255260000000, 0.513366600000000, 0.553076480000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.493588590000000, 0.313555320000000, 0.719743150000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.686444680000000, 0.180033260000000, 0.719743150000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.819966740000000, 0.506411410000000, 0.719743150000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.313555320000000, 0.493588590000000, 0.780256850000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 17 coordinates: [ 0.506411410000000, 0.819966740000000, 0.780256850000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 18 coordinates: [ 0.180033260000000, 0.686444680000000, 0.780256850000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 19 coordinates: [ 0.839744740000000, 0.353111350000000, 0.946923520000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 20 coordinates: [ 0.646888650000000, 0.486633400000000, 0.946923520000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 21 coordinates: [ 0.513366600000000, 0.160255260000000, 0.946923520000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 22 coordinates: [ 0.019778010000000, 0.173078070000000, 0.886409810000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 23 coordinates: [ 0.153300070000000, 0.980221990000000, 0.886409810000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 24 coordinates: [ 0.826921930000000, 0.846699930000000, 0.886409810000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 25 coordinates: [ 0.160255260000000, 0.646888650000000, 0.053076480000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.353111350000000, 0.513366600000000, 0.053076480000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 27 coordinates: [ 0.486633400000000, 0.839744740000000, 0.053076480000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 28 coordinates: [ 0.980221990000000, 0.826921930000000, 0.113590190000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 29 coordinates: [ 0.173078070000000, 0.153300070000000, 0.113590190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 30 coordinates: [ 0.846699930000000, 0.019778010000000, 0.113590190000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 31 coordinates: [ 0.506411410000000, 0.686444680000000, 0.280256850000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 32 coordinates: [ 0.313555320000000, 0.819966740000000, 0.280256850000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 33 coordinates: [ 0.180033260000000, 0.493588590000000, 0.280256850000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.686444680000000, 0.506411410000000, 0.219743150000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 35 coordinates: [ 0.819966740000000, 0.313555320000000, 0.219743150000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 36 coordinates: [ 0.493588590000000, 0.180033260000000, 0.219743150000000 ] mass: 15.999400 reduced_to: 12 - symbol: Zn # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 38 - symbol: Zn # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083333330000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583333330000000 ] mass: 65.380000 reduced_to: 38 - symbol: Zn # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416666670000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916666670000000 ] mass: 65.380000 reduced_to: 38 - symbol: Sr # 43 coordinates: [ 0.697137410000000, 0.666666670000000, 0.416666670000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 44 coordinates: [ 0.333333330000000, 0.030470750000000, 0.416666670000000 ] mass: 87.620000 reduced_to: 44 - symbol: Sr # 45 coordinates: [ 0.030470750000000, 0.697137410000000, 0.583333330000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 46 coordinates: [ 0.302862590000000, 0.333333330000000, 0.583333330000000 ] mass: 87.620000 reduced_to: 46 - symbol: Sr # 47 coordinates: [ 0.666666670000000, 0.969529250000000, 0.583333330000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 48 coordinates: [ 0.969529250000000, 0.302862590000000, 0.416666670000000 ] mass: 87.620000 reduced_to: 48 - symbol: Sr # 49 coordinates: [ 0.363804080000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 50 coordinates: [ 0.000000000000000, 0.363804080000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 44 - symbol: Sr # 51 coordinates: [ 0.697137410000000, 0.030470750000000, 0.916666670000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 52 coordinates: [ 0.969529250000000, 0.666666670000000, 0.916666670000000 ] mass: 87.620000 reduced_to: 46 - symbol: Sr # 53 coordinates: [ 0.333333330000000, 0.302862590000000, 0.916666670000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 54 coordinates: [ 0.636195920000000, 0.636195920000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 48 - symbol: Sr # 55 coordinates: [ 0.030470750000000, 0.333333330000000, 0.083333330000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 56 coordinates: [ 0.666666670000000, 0.697137410000000, 0.083333330000000 ] mass: 87.620000 reduced_to: 44 - symbol: Sr # 57 coordinates: [ 0.363804080000000, 0.363804080000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 58 coordinates: [ 0.636195920000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 46 - symbol: Sr # 59 coordinates: [ 0.000000000000000, 0.636195920000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 60 coordinates: [ 0.302862590000000, 0.969529250000000, 0.083333330000000 ] mass: 87.620000 reduced_to: 48 - symbol: Pt # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 61 - symbol: Pt # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 62 - symbol: Pt # 63 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 61 - symbol: Pt # 64 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 195.084000 reduced_to: 62 - symbol: Pt # 65 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 61 - symbol: Pt # 66 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 195.084000 reduced_to: 62displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1483229200000000, -0.0059149200000000, -0.0682281700000000 ] - [ 0.0098761900000000, -0.0030747500000000, 0.0070418500000000 ] - [ 0.0069457800000000, 0.0047317000000000, 0.0060988100000000 ] - [ 0.0085104700000000, -0.0068851500000000, -0.0025218400000000 ] - [ -0.0005605800000000, -0.0015497100000000, -0.0004657800000000 ] - [ 0.0019143500000000, 0.0000553400000000, -0.0003446700000000 ] - [ 0.0068487900000000, 0.0012485900000000, 0.0164738600000000 ] - [ -0.0057328000000000, 0.0018347000000000, -0.0009134400000000 ] - [ -0.0046105800000000, -0.0024883500000000, -0.0004330800000000 ] - [ 0.0025700400000000, -0.0001081500000000, -0.0007685000000000 ] - [ 0.0004005100000000, 0.0020392800000000, -0.0014881000000000 ] - [ -0.0000641200000000, 0.0000413500000000, -0.0007744600000000 ] - [ 0.0015737300000000, 0.0008946800000000, 0.0003269900000000 ] - [ 0.0007062100000000, -0.0010788000000000, -0.0019125200000000 ] - [ -0.0001754500000000, -0.0006653800000000, 0.0001070300000000 ] - [ -0.0002500800000000, 0.0006756500000000, 0.0003293000000000 ] - [ 0.0008482100000000, 0.0006264400000000, -0.0011939100000000 ] - [ 0.0011908700000000, -0.0005894700000000, 0.0002870000000000 ] - [ 0.0000872500000000, -0.0000209200000000, 0.0007507400000000 ] - [ 0.0002811100000000, -0.0003001600000000, 0.0001518100000000 ] - [ 0.0002810300000000, 0.0003020600000000, 0.0008892700000000 ] - [ -0.0006211700000000, 0.0007183600000000, 0.0002965700000000 ] - [ 0.0001658100000000, -0.0002951100000000, 0.0026094900000000 ] - [ -0.0006091700000000, -0.0005718800000000, 0.0003026000000000 ] - [ 0.0015680700000000, -0.0001100400000000, 0.0010235600000000 ] - [ -0.0001745300000000, 0.0006624300000000, 0.0003029800000000 ] - [ 0.0002820200000000, 0.0013173100000000, 0.0020554900000000 ] - [ 0.0008861400000000, -0.0013227200000000, -0.0015493600000000 ] - [ 0.0007454900000000, 0.0007033200000000, -0.0006696500000000 ] - [ -0.0071254400000000, 0.0001202900000000, -0.0009948700000000 ] - [ 0.0027643400000000, 0.0044997800000000, 0.0024597100000000 ] - [ 0.0022566900000000, 0.0007371600000000, -0.0005284700000000 ] - [ 0.0000875600000000, 0.0004997600000000, 0.0001889500000000 ] - [ 0.0002683200000000, -0.0014180800000000, 0.0013966200000000 ] - [ 0.0004082700000000, -0.0021315600000000, 0.0009279800000000 ] - [ 0.0022168300000000, -0.0012647300000000, -0.0001365400000000 ] - [ 0.0038874500000000, 0.0004076800000000, -0.0027630700000000 ] - [ 0.0064673500000000, -0.0001969500000000, -0.0057668000000000 ] - [ -0.0001850900000000, -0.0000240300000000, -0.0013583800000000 ] - [ -0.0010002200000000, 0.0016984600000000, 0.0018853100000000 ] - [ -0.0016144900000000, -0.0007719300000000, 0.0012021400000000 ] - [ -0.0003939100000000, -0.0006250200000000, -0.0008295800000000 ] - [ 0.0054118600000000, -0.0031883500000000, 0.0011781600000000 ] - [ -0.0058268900000000, -0.0005538800000000, 0.0027209600000000 ] - [ -0.0007549000000000, 0.0040343800000000, -0.0001168500000000 ] - [ -0.0001742200000000, -0.0044942800000000, 0.0000042800000000 ] - [ 0.0023841600000000, -0.0002634600000000, 0.0037240300000000 ] - [ 0.0051976200000000, 0.0028173700000000, 0.0008400100000000 ] - [ -0.0044936500000000, 0.0005884800000000, -0.0018606500000000 ] - [ 0.0004949200000000, -0.0004423400000000, -0.0000241000000000 ] - [ 0.0009470300000000, 0.0004020200000000, -0.0001687500000000 ] - [ -0.0003652900000000, 0.0009470000000000, -0.0003530800000000 ] - [ -0.0002841700000000, -0.0011825600000000, -0.0007114100000000 ] - [ 0.0007273500000000, 0.0001151000000000, -0.0000016400000000 ] - [ 0.0007791000000000, -0.0011121600000000, -0.0006397100000000 ] - [ 0.0014766800000000, 0.0004924200000000, -0.0012725600000000 ] - [ -0.0013094500000000, -0.0023858000000000, 0.0007601000000000 ] - [ 0.0121466200000000, -0.0000817800000000, 0.0058066800000000 ] - [ -0.0011443200000000, 0.0023977300000000, 0.0008279700000000 ] - [ -0.0022113900000000, 0.0001514700000000, -0.0008965400000000 ] - [ 0.0010218100000000, -0.0003619400000000, -0.0002806400000000 ] - [ 0.0966696300000000, 0.0071551100000000, 0.0392556600000000 ] - [ -0.0006113000000000, 0.0020287200000000, -0.0013476700000000 ] - [ -0.0007205300000000, 0.0004432700000000, -0.0001066800000000 ] - [ -0.0005325600000000, -0.0001116900000000, 0.0003110500000000 ] - [ -0.0014264000000000, 0.0001986300000000, -0.0011155100000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1448253700000000, 0.0053878800000000, 0.0659239500000000 ] - [ -0.0095946800000000, 0.0029238200000000, -0.0069070000000000 ] - [ -0.0067957000000000, -0.0045713300000000, -0.0059936000000000 ] - [ -0.0085770600000000, 0.0069535700000000, 0.0025725800000000 ] - [ 0.0005810400000000, 0.0015848000000000, 0.0004793100000000 ] - [ -0.0019444100000000, -0.0000312400000000, 0.0003519300000000 ] - [ -0.0067694700000000, -0.0012243700000000, -0.0161605900000000 ] - [ 0.0056701300000000, -0.0018134300000000, 0.0008760200000000 ] - [ 0.0045491700000000, 0.0024534200000000, 0.0003919100000000 ] - [ -0.0025867700000000, 0.0001213300000000, 0.0007554000000000 ] - [ -0.0003676100000000, -0.0020437400000000, 0.0014746000000000 ] - [ 0.0000425100000000, -0.0000779700000000, 0.0007511100000000 ] - [ -0.0015968500000000, -0.0008887900000000, -0.0003393800000000 ] - [ -0.0006903800000000, 0.0010622300000000, 0.0019068000000000 ] - [ 0.0001882400000000, 0.0006945100000000, -0.0001209000000000 ] - [ 0.0002633300000000, -0.0007022500000000, -0.0003076100000000 ] - [ -0.0008327500000000, -0.0006111400000000, 0.0012193000000000 ] - [ -0.0012168500000000, 0.0005816300000000, -0.0002679500000000 ] - [ -0.0000536700000000, 0.0000218900000000, -0.0007344400000000 ] - [ -0.0002933400000000, 0.0003303300000000, -0.0001398400000000 ] - [ -0.0002962900000000, -0.0003269800000000, -0.0008792100000000 ] - [ 0.0006040100000000, -0.0006972800000000, -0.0003191700000000 ] - [ -0.0001613200000000, 0.0002949700000000, -0.0026086500000000 ] - [ 0.0005967400000000, 0.0005514500000000, -0.0003256000000000 ] - [ -0.0016027100000000, 0.0001067000000000, -0.0010454000000000 ] - [ 0.0001875100000000, -0.0006961300000000, -0.0003233700000000 ] - [ -0.0002691100000000, -0.0013147800000000, -0.0020996000000000 ] - [ -0.0008775700000000, 0.0013104700000000, 0.0015644900000000 ] - [ -0.0007380100000000, -0.0006936700000000, 0.0006934400000000 ] - [ 0.0071104300000000, -0.0001334300000000, 0.0010889500000000 ] - [ -0.0027319900000000, -0.0045365600000000, -0.0024554700000000 ] - [ -0.0022808300000000, -0.0007385900000000, 0.0005453200000000 ] - [ -0.0001046000000000, -0.0005322400000000, -0.0001655200000000 ] - [ -0.0002887600000000, 0.0014666400000000, -0.0014177400000000 ] - [ -0.0003622900000000, 0.0021482800000000, -0.0009396800000000 ] - [ -0.0022555300000000, 0.0012602800000000, 0.0001210300000000 ] - [ -0.0038571200000000, -0.0003941800000000, 0.0027748000000000 ] - [ -0.0060031000000000, 0.0002489500000000, 0.0051985200000000 ] - [ 0.0001879600000000, 0.0000278000000000, 0.0013633200000000 ] - [ 0.0009949900000000, -0.0017195500000000, -0.0018907500000000 ] - [ 0.0016262800000000, 0.0007991500000000, -0.0012081800000000 ] - [ 0.0003922200000000, 0.0006194400000000, 0.0008327200000000 ] - [ -0.0054218900000000, 0.0031509300000000, -0.0011864100000000 ] - [ 0.0058340000000000, 0.0005682100000000, -0.0027214800000000 ] - [ 0.0007795500000000, -0.0040131100000000, 0.0001182900000000 ] - [ 0.0001650700000000, 0.0044932900000000, 0.0000015800000000 ] - [ -0.0024927700000000, 0.0002390900000000, -0.0035593100000000 ] - [ -0.0052270200000000, -0.0028019400000000, -0.0008432900000000 ] - [ 0.0045140500000000, -0.0005870100000000, 0.0018543600000000 ] - [ -0.0005101900000000, 0.0004713100000000, 0.0000294200000000 ] - [ -0.0009488600000000, -0.0003838200000000, 0.0001646500000000 ] - [ 0.0003494300000000, -0.0009559600000000, 0.0003512900000000 ] - [ 0.0002996900000000, 0.0011696200000000, 0.0007049200000000 ] - [ -0.0007465300000000, -0.0001454300000000, 0.0000073800000000 ] - [ -0.0007611600000000, 0.0011301200000000, 0.0006378000000000 ] - [ -0.0014997900000000, -0.0004922400000000, 0.0012673500000000 ] - [ 0.0013287400000000, 0.0024137000000000, -0.0007606900000000 ] - [ -0.0128273600000000, 0.0001336300000000, -0.0064018200000000 ] - [ 0.0011633100000000, -0.0024194400000000, -0.0008263700000000 ] - [ 0.0022232300000000, -0.0001705700000000, 0.0009081100000000 ] - [ -0.0009966300000000, 0.0003487600000000, 0.0002828200000000 ] - [ -0.0931860100000000, -0.0067770600000000, -0.0365474100000000 ] - [ 0.0006144600000000, -0.0020464400000000, 0.0013711400000000 ] - [ 0.0007145100000000, -0.0004367200000000, 0.0001042900000000 ] - [ 0.0005332900000000, 0.0001120900000000, -0.0003237200000000 ] - [ 0.0014277300000000, -0.0002029200000000, 0.0011312400000000 ]- atom: 1 displacement: [ -0.0050000000059156, 0.0086602540344290, 0.0000000000000000 ] forces: - [ 0.0681552000000000, -0.0456017300000000, 0.0293300800000000 ] - [ -0.0129490200000000, 0.0003139200000000, -0.0069719900000000 ] - [ 0.0062511100000000, -0.0009977300000000, 0.0016967400000000 ] - [ -0.0087199100000000, 0.0048529900000000, 0.0021551600000000 ] - [ -0.0021887300000000, 0.0025152700000000, 0.0003417900000000 ] - [ -0.0010235900000000, 0.0034123700000000, 0.0001019200000000 ] - [ -0.0023233900000000, -0.0087587600000000, -0.0067201700000000 ] - [ 0.0052650300000000, -0.0022488300000000, 0.0017944800000000 ] - [ -0.0006763900000000, -0.0010784200000000, -0.0012360600000000 ] - [ -0.0009427600000000, -0.0002025800000000, 0.0001808700000000 ] - [ 0.0016716300000000, -0.0001053700000000, -0.0010565800000000 ] - [ 0.0011253900000000, 0.0019028900000000, 0.0019315800000000 ] - [ -0.0009008800000000, -0.0003920800000000, -0.0002410000000000 ] - [ -0.0001286000000000, 0.0002224600000000, 0.0008289900000000 ] - [ 0.0000726700000000, 0.0005480700000000, -0.0000859500000000 ] - [ 0.0001294600000000, -0.0002397600000000, -0.0000614600000000 ] - [ -0.0001472000000000, -0.0000225800000000, 0.0009795400000000 ] - [ -0.0001124200000000, 0.0001359400000000, -0.0004526000000000 ] - [ -0.0000369600000000, 0.0001442200000000, -0.0005788500000000 ] - [ -0.0001444300000000, 0.0002678400000000, 0.0000023700000000 ] - [ -0.0001595700000000, -0.0000791600000000, -0.0004502100000000 ] - [ 0.0004273600000000, -0.0004454600000000, 0.0000315800000000 ] - [ 0.0001828000000000, 0.0001622000000000, -0.0012555000000000 ] - [ 0.0002627900000000, 0.0000498100000000, -0.0003263800000000 ] - [ -0.0000323000000000, 0.0001079800000000, 0.0002427400000000 ] - [ 0.0001240900000000, -0.0001607400000000, -0.0000731400000000 ] - [ -0.0001287800000000, -0.0005731300000000, -0.0013038600000000 ] - [ -0.0006981200000000, 0.0006055100000000, 0.0011549700000000 ] - [ -0.0000912100000000, -0.0002084200000000, 0.0001564500000000 ] - [ 0.0034502000000000, -0.0014721000000000, -0.0007431000000000 ] - [ 0.0025706800000000, -0.0000517100000000, 0.0013486000000000 ] - [ -0.0011759200000000, -0.0005543200000000, 0.0003409700000000 ] - [ 0.0010780200000000, 0.0014273000000000, -0.0011547300000000 ] - [ -0.0009449900000000, 0.0024563200000000, -0.0000605000000000 ] - [ -0.0019486200000000, 0.0019858100000000, -0.0015844300000000 ] - [ -0.0011822300000000, 0.0005660700000000, -0.0000208500000000 ] - [ -0.0016657100000000, 0.0003626600000000, 0.0012549300000000 ] - [ -0.0032259400000000, 0.0056769600000000, 0.0021110200000000 ] - [ 0.0005886000000000, -0.0003013800000000, 0.0008758200000000 ] - [ 0.0009568600000000, -0.0014959000000000, -0.0012511500000000 ] - [ -0.0009094600000000, -0.0003799300000000, -0.0002499500000000 ] - [ 0.0004479600000000, 0.0004277500000000, 0.0002610800000000 ] - [ -0.0027893500000000, 0.0061557000000000, -0.0008876300000000 ] - [ 0.0028955700000000, 0.0011596300000000, -0.0012001300000000 ] - [ 0.0010041300000000, -0.0021246900000000, 0.0005284600000000 ] - [ -0.0007881100000000, 0.0014229000000000, -0.0004976400000000 ] - [ -0.0016249600000000, 0.0038919200000000, -0.0014879500000000 ] - [ -0.0034790700000000, 0.0010807700000000, -0.0009070600000000 ] - [ 0.0021370200000000, -0.0003853200000000, 0.0008625400000000 ] - [ -0.0001479500000000, 0.0000086100000000, -0.0004049400000000 ] - [ -0.0003962300000000, -0.0001838300000000, 0.0002078100000000 ] - [ 0.0000497500000000, -0.0004561700000000, 0.0000111000000000 ] - [ 0.0001092800000000, 0.0003946700000000, 0.0004068300000000 ] - [ -0.0003984400000000, -0.0001902200000000, 0.0006124700000000 ] - [ -0.0005821400000000, -0.0000786400000000, 0.0012209900000000 ] - [ -0.0007361500000000, -0.0003447200000000, -0.0008590000000000 ] - [ -0.0000190000000000, -0.0002013100000000, -0.0001062200000000 ] - [ -0.0063710900000000, 0.0036831300000000, -0.0034902900000000 ] - [ 0.0012718200000000, -0.0023056100000000, -0.0006170100000000 ] - [ 0.0010802600000000, 0.0002925900000000, 0.0003809400000000 ] - [ -0.0009226400000000, 0.0000715800000000, 0.0001525200000000 ] - [ -0.0414736600000000, 0.0281688600000000, -0.0159954700000000 ] - [ 0.0014361000000000, -0.0021777600000000, 0.0008850800000000 ] - [ 0.0003589900000000, -0.0003729500000000, 0.0001781300000000 ] - [ -0.0005978400000000, -0.0002071800000000, -0.0001012600000000 ] - [ -0.0003190300000000, -0.0000762200000000, -0.0001354900000000 ]- atom: 1 displacement: [ 0.0050000000059156, -0.0086602540344290, 0.0000000000000000 ] forces: - [ -0.0685980800000000, 0.0456660200000000, -0.0296470200000000 ] - [ 0.0133011100000000, -0.0003890500000000, 0.0070175100000000 ] - [ -0.0062627400000000, 0.0009780600000000, -0.0017522400000000 ] - [ 0.0086538900000000, -0.0048503000000000, -0.0021146400000000 ] - [ 0.0021960900000000, -0.0024865700000000, -0.0003200800000000 ] - [ 0.0009769900000000, -0.0034625300000000, -0.0000814700000000 ] - [ 0.0023441500000000, 0.0088266500000000, 0.0067571700000000 ] - [ -0.0052551900000000, 0.0022590800000000, -0.0017350600000000 ] - [ 0.0006811300000000, 0.0010751300000000, 0.0012780900000000 ] - [ 0.0009262000000000, 0.0002323100000000, -0.0001809400000000 ] - [ -0.0016566800000000, 0.0001145900000000, 0.0010636800000000 ] - [ -0.0011235200000000, -0.0019052100000000, -0.0019074700000000 ] - [ 0.0008712200000000, 0.0003876200000000, 0.0002303500000000 ] - [ 0.0001439100000000, -0.0002542500000000, -0.0008401400000000 ] - [ -0.0000610100000000, -0.0005245200000000, 0.0000797400000000 ] - [ -0.0001162500000000, 0.0002164200000000, 0.0000773800000000 ] - [ 0.0001684500000000, 0.0000579600000000, -0.0009563400000000 ] - [ 0.0000816800000000, -0.0001366400000000, 0.0004677800000000 ] - [ 0.0000700300000000, -0.0001443300000000, 0.0005842100000000 ] - [ 0.0001318800000000, -0.0002397100000000, -0.0000008800000000 ] - [ 0.0001419100000000, 0.0000447600000000, 0.0004518200000000 ] - [ -0.0004422500000000, 0.0004706500000000, -0.0000446900000000 ] - [ -0.0001628300000000, -0.0001599700000000, 0.0012392100000000 ] - [ -0.0002734400000000, -0.0000690700000000, 0.0003159900000000 ] - [ 0.0000131800000000, -0.0001116200000000, -0.0002524800000000 ] - [ -0.0001082700000000, 0.0001302200000000, 0.0000610000000000 ] - [ 0.0001481600000000, 0.0006005100000000, 0.0012759100000000 ] - [ 0.0007029700000000, -0.0006159800000000, -0.0011361200000000 ] - [ 0.0000981400000000, 0.0002197900000000, -0.0001341600000000 ] - [ -0.0034411600000000, 0.0014480000000000, 0.0008184000000000 ] - [ -0.0025113700000000, 0.0000865100000000, -0.0013306800000000 ] - [ 0.0011650200000000, 0.0005712200000000, -0.0003409200000000 ] - [ -0.0010679800000000, -0.0014297400000000, 0.0011387900000000 ] - [ 0.0009229900000000, -0.0024189300000000, 0.0000264300000000 ] - [ 0.0019760400000000, -0.0019775900000000, 0.0015510500000000 ] - [ 0.0011470700000000, -0.0006001800000000, -0.0000001900000000 ] - [ 0.0016513100000000, -0.0003523000000000, -0.0012441300000000 ] - [ 0.0033152700000000, -0.0056396300000000, -0.0021846100000000 ] - [ -0.0005808400000000, 0.0003100100000000, -0.0008602100000000 ] - [ -0.0009616800000000, 0.0014869000000000, 0.0012296200000000 ] - [ 0.0009023300000000, 0.0003790100000000, 0.0002532500000000 ] - [ -0.0004501600000000, -0.0004362700000000, -0.0002613900000000 ] - [ 0.0029052700000000, -0.0068595900000000, 0.0009955700000000 ] - [ -0.0028828800000000, -0.0011384800000000, 0.0011841100000000 ] - [ -0.0009932800000000, 0.0021135800000000, -0.0005464200000000 ] - [ 0.0007680800000000, -0.0014002900000000, 0.0004928400000000 ] - [ 0.0016225800000000, -0.0039027500000000, 0.0015192500000000 ] - [ 0.0034355500000000, -0.0006207400000000, 0.0009783700000000 ] - [ -0.0020917000000000, 0.0003836800000000, -0.0008530500000000 ] - [ 0.0001362900000000, 0.0000150500000000, 0.0003969200000000 ] - [ 0.0003989000000000, 0.0002026900000000, -0.0002141400000000 ] - [ -0.0000685200000000, 0.0004435900000000, -0.0000130400000000 ] - [ -0.0000940700000000, -0.0004061300000000, -0.0004090900000000 ] - [ 0.0003862300000000, 0.0001660400000000, -0.0006179400000000 ] - [ 0.0005961700000000, 0.0000901200000000, -0.0012098900000000 ] - [ 0.0007214900000000, 0.0003401500000000, 0.0008566000000000 ] - [ 0.0000444700000000, 0.0002306000000000, 0.0001099400000000 ] - [ 0.0061072600000000, -0.0036951900000000, 0.0032725000000000 ] - [ -0.0012631000000000, 0.0022723600000000, 0.0006377200000000 ] - [ -0.0010750500000000, -0.0003081200000000, -0.0003705700000000 ] - [ 0.0009267800000000, -0.0000866100000000, -0.0001485400000000 ] - [ 0.0416540400000000, -0.0280257800000000, 0.0161533500000000 ] - [ -0.0014302200000000, 0.0021791500000000, -0.0008569300000000 ] - [ -0.0003630500000000, 0.0003801200000000, -0.0001774300000000 ] - [ 0.0005949700000000, 0.0001924500000000, 0.0000769600000000 ] - [ 0.0003061000000000, 0.0000770300000000, 0.0001513600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0681511700000000, -0.0048129400000000, -0.1065614800000000 ] - [ -0.0078170400000000, 0.0024842200000000, -0.0090800400000000 ] - [ -0.0070407100000000, -0.0040072800000000, -0.0090793300000000 ] - [ -0.0020964700000000, 0.0016729200000000, -0.0028550600000000 ] - [ -0.0001330400000000, -0.0004461900000000, -0.0009643200000000 ] - [ 0.0003285200000000, -0.0000930700000000, -0.0013845700000000 ] - [ 0.0164403500000000, 0.0016496300000000, 0.0062797700000000 ] - [ 0.0016940600000000, 0.0005046300000000, 0.0003480600000000 ] - [ 0.0017807700000000, 0.0000061300000000, 0.0003476700000000 ] - [ 0.0000346200000000, -0.0015897900000000, -0.0010625100000000 ] - [ -0.0009184800000000, -0.0012758900000000, -0.0001880100000000 ] - [ -0.0001547600000000, -0.0000845600000000, -0.0006270300000000 ] - [ 0.0010167100000000, 0.0008845800000000, 0.0009249400000000 ] - [ -0.0007848600000000, 0.0019419700000000, 0.0018542100000000 ] - [ -0.0000574700000000, -0.0003067800000000, 0.0005446600000000 ] - [ 0.0000754200000000, -0.0003399800000000, 0.0008613800000000 ] - [ -0.0002346500000000, -0.0012532000000000, 0.0024822400000000 ] - [ -0.0002921300000000, -0.0003756000000000, 0.0010429400000000 ] - [ 0.0007511400000000, -0.0002383900000000, 0.0011820900000000 ] - [ -0.0004398700000000, 0.0007804600000000, 0.0011947700000000 ] - [ -0.0000027700000000, -0.0001784400000000, 0.0011944200000000 ] - [ -0.0000502800000000, -0.0003603400000000, 0.0018872400000000 ] - [ -0.0025849600000000, 0.0000696300000000, 0.0039940100000000 ] - [ -0.0000108100000000, 0.0003502300000000, 0.0017474100000000 ] - [ 0.0003246500000000, -0.0000774100000000, 0.0009199500000000 ] - [ -0.0000299100000000, 0.0001001000000000, 0.0005387900000000 ] - [ 0.0008422600000000, 0.0017288700000000, 0.0018368700000000 ] - [ -0.0011317700000000, 0.0011169300000000, 0.0008911300000000 ] - [ -0.0005188800000000, -0.0004643000000000, 0.0003168200000000 ] - [ 0.0010101000000000, -0.0014874300000000, 0.0138897800000000 ] - [ 0.0024695300000000, 0.0029631300000000, -0.0002965300000000 ] - [ 0.0009568700000000, 0.0007709000000000, -0.0009352400000000 ] - [ 0.0003339700000000, 0.0004122100000000, -0.0009372500000000 ] - [ -0.0001874200000000, 0.0007886800000000, -0.0010548400000000 ] - [ 0.0014911200000000, -0.0020706900000000, -0.0001824000000000 ] - [ 0.0011400400000000, -0.0015521500000000, -0.0006244700000000 ] - [ 0.0024562700000000, 0.0003080300000000, -0.0056311500000000 ] - [ 0.0032780700000000, 0.0005617300000000, 0.0052942200000000 ] - [ -0.0004483700000000, 0.0003252500000000, -0.0009941100000000 ] - [ -0.0000258200000000, -0.0005808100000000, 0.0006090700000000 ] - [ -0.0001295700000000, 0.0001890200000000, 0.0025843700000000 ] - [ 0.0000694700000000, -0.0000896100000000, -0.0020347800000000 ] - [ -0.0001013800000000, -0.0013306800000000, 0.0047656900000000 ] - [ -0.0012181800000000, 0.0000461000000000, 0.0042747500000000 ] - [ -0.0003215900000000, 0.0029663000000000, 0.0010903400000000 ] - [ -0.0001569000000000, -0.0028810100000000, 0.0012106800000000 ] - [ -0.0011269100000000, -0.0005353400000000, 0.0042057800000000 ] - [ -0.0005143300000000, 0.0006418100000000, 0.0050189100000000 ] - [ -0.0019671300000000, 0.0003480600000000, -0.0034548600000000 ] - [ 0.0001439500000000, -0.0003437000000000, -0.0012344100000000 ] - [ -0.0013198000000000, 0.0001079000000000, -0.0032085300000000 ] - [ 0.0001277600000000, -0.0005841200000000, -0.0015038600000000 ] - [ 0.0005021900000000, 0.0003135000000000, -0.0015318300000000 ] - [ -0.0001668700000000, 0.0004990800000000, -0.0013962900000000 ] - [ 0.0000887900000000, 0.0020842100000000, -0.0010373500000000 ] - [ 0.0000770000000000, -0.0028879100000000, -0.0019118100000000 ] - [ 0.0003979300000000, 0.0003266600000000, 0.0003417300000000 ] - [ 0.0086480500000000, -0.0004185100000000, 0.0121699700000000 ] - [ 0.0000142300000000, -0.0007527500000000, 0.0006095100000000 ] - [ 0.0002472000000000, 0.0002678300000000, -0.0008579200000000 ] - [ 0.0030858600000000, -0.0005004300000000, -0.0024751500000000 ] - [ 0.0511250700000000, 0.0044977300000000, 0.0772089700000000 ] - [ -0.0006926000000000, 0.0000020900000000, 0.0023980000000000 ] - [ 0.0000740400000000, -0.0001128000000000, -0.0017609900000000 ] - [ 0.0003979400000000, 0.0005069500000000, -0.0007565900000000 ] - [ -0.0005970600000000, -0.0001854200000000, -0.0004384400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0659654500000000, 0.0045310200000000, 0.1054026100000000 ] - [ 0.0077227400000000, -0.0025181700000000, 0.0090448300000000 ] - [ 0.0069579700000000, 0.0040274400000000, 0.0090466800000000 ] - [ 0.0021704800000000, -0.0017433600000000, 0.0028341300000000 ] - [ 0.0001516500000000, 0.0004788400000000, 0.0009758000000000 ] - [ -0.0003624100000000, 0.0001024100000000, 0.0013956200000000 ] - [ -0.0161888300000000, -0.0016194000000000, -0.0062469100000000 ] - [ -0.0016573600000000, -0.0004735300000000, -0.0003353100000000 ] - [ -0.0017444900000000, -0.0000303000000000, -0.0003347100000000 ] - [ -0.0000590200000000, 0.0016052100000000, 0.0010431300000000 ] - [ 0.0009528800000000, 0.0012735100000000, 0.0001719300000000 ] - [ 0.0001285000000000, 0.0000428400000000, 0.0006092500000000 ] - [ -0.0010419500000000, -0.0008803800000000, -0.0009395500000000 ] - [ 0.0007890300000000, -0.0019399800000000, -0.0018548600000000 ] - [ 0.0000709200000000, 0.0003341300000000, -0.0005572000000000 ] - [ -0.0000632700000000, 0.0003149800000000, -0.0008484400000000 ] - [ 0.0002433300000000, 0.0012558300000000, -0.0024508000000000 ] - [ 0.0002653700000000, 0.0003676800000000, -0.0010334000000000 ] - [ -0.0007276500000000, 0.0002426300000000, -0.0011677500000000 ] - [ 0.0004279700000000, -0.0007531200000000, -0.0011803800000000 ] - [ -0.0000120400000000, 0.0001586900000000, -0.0011824700000000 ] - [ 0.0000338900000000, 0.0003959200000000, -0.0019107200000000 ] - [ 0.0026310900000000, -0.0000706500000000, -0.0040258800000000 ] - [ -0.0000029200000000, -0.0003789200000000, -0.0017652000000000 ] - [ -0.0003493900000000, 0.0000747100000000, -0.0009314900000000 ] - [ 0.0000422000000000, -0.0001310400000000, -0.0005486200000000 ] - [ -0.0008311500000000, -0.0017114700000000, -0.0018561000000000 ] - [ 0.0011694900000000, -0.0011592800000000, -0.0008906000000000 ] - [ 0.0005481700000000, 0.0004968500000000, -0.0002958300000000 ] - [ -0.0010787300000000, 0.0015128100000000, -0.0140845100000000 ] - [ -0.0024418600000000, -0.0029687800000000, 0.0003348500000000 ] - [ -0.0009831100000000, -0.0007581200000000, 0.0009512200000000 ] - [ -0.0003502100000000, -0.0004423700000000, 0.0009508200000000 ] - [ 0.0001715600000000, -0.0007605100000000, 0.0010508300000000 ] - [ -0.0014658300000000, 0.0020870300000000, 0.0001756000000000 ] - [ -0.0011744400000000, 0.0015441800000000, 0.0006129600000000 ] - [ -0.0024509100000000, -0.0002979500000000, 0.0056365900000000 ] - [ -0.0027606600000000, -0.0005138100000000, -0.0057885900000000 ] - [ 0.0004540400000000, -0.0003192200000000, 0.0009891700000000 ] - [ 0.0000214400000000, 0.0005744600000000, -0.0005874900000000 ] - [ 0.0001277800000000, -0.0001824500000000, -0.0025860800000000 ] - [ -0.0000695900000000, 0.0000850900000000, 0.0020333300000000 ] - [ 0.0001206400000000, 0.0012985700000000, -0.0047775900000000 ] - [ 0.0012102500000000, -0.0000330200000000, -0.0042721800000000 ] - [ 0.0003336100000000, -0.0029457900000000, -0.0010783000000000 ] - [ 0.0001332400000000, 0.0028796400000000, -0.0011965100000000 ] - [ 0.0008424900000000, 0.0004929400000000, -0.0037541500000000 ] - [ 0.0005013700000000, -0.0006264900000000, -0.0050192400000000 ] - [ 0.0020001200000000, -0.0003492200000000, 0.0034563900000000 ] - [ -0.0001554700000000, 0.0003630100000000, 0.0012425100000000 ] - [ 0.0013371200000000, -0.0000894100000000, 0.0032130300000000 ] - [ -0.0001510100000000, 0.0005825000000000, 0.0015081700000000 ] - [ -0.0004919400000000, -0.0003324100000000, 0.0015332400000000 ] - [ 0.0001545100000000, -0.0005141600000000, 0.0014020700000000 ] - [ -0.0000688000000000, -0.0021000400000000, 0.0010385800000000 ] - [ -0.0000852400000000, 0.0029286600000000, 0.0019223700000000 ] - [ -0.0003892900000000, -0.0003043000000000, -0.0003610500000000 ] - [ -0.0092119800000000, 0.0004536700000000, -0.0125604800000000 ] - [ -0.0000014900000000, 0.0007309100000000, -0.0006293900000000 ] - [ -0.0002556600000000, -0.0002858500000000, 0.0008598900000000 ] - [ -0.0031214800000000, 0.0004920900000000, 0.0025022100000000 ] - [ -0.0487581400000000, -0.0042881200000000, -0.0754249800000000 ] - [ 0.0007058100000000, -0.0000003500000000, -0.0024224400000000 ] - [ -0.0000697500000000, 0.0001204500000000, 0.0017588600000000 ] - [ -0.0003937900000000, -0.0005043800000000, 0.0007517400000000 ] - [ 0.0005847900000000, 0.0001776600000000, 0.0004508200000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0038786800000000, 0.0003206800000000, 0.0024475100000000 ] - [ 0.0017814200000000, -0.0016294100000000, -0.0015013800000000 ] - [ 0.0011573600000000, 0.0011905400000000, -0.0009790300000000 ] - [ -0.0005438400000000, -0.0002472500000000, -0.0004980200000000 ] - [ -0.0000759100000000, -0.0000776800000000, 0.0000584800000000 ] - [ -0.0001805200000000, -0.0005682700000000, 0.0004582200000000 ] - [ 0.0064759800000000, -0.0001516900000000, 0.0027858300000000 ] - [ 0.0061629500000000, 0.0002469800000000, -0.0020472800000000 ] - [ 0.0065429900000000, 0.0000219700000000, -0.0010756200000000 ] - [ -0.0017712200000000, 0.0012775400000000, 0.0004864100000000 ] - [ -0.0009820000000000, -0.0005322200000000, 0.0000251600000000 ] - [ 0.0001701500000000, 0.0010242200000000, -0.0005124800000000 ] - [ -0.0016280300000000, -0.0019907000000000, -0.0001379400000000 ] - [ -0.0022588300000000, 0.0003955400000000, -0.0001042300000000 ] - [ 0.0001371900000000, -0.0002191900000000, 0.0002172200000000 ] - [ 0.0001371900000000, 0.0002191900000000, -0.0002172200000000 ] - [ -0.0022588300000000, -0.0003955400000000, 0.0001042300000000 ] - [ -0.0016280300000000, 0.0019907000000000, 0.0001379400000000 ] - [ -0.0009820000000000, 0.0005322200000000, -0.0000251600000000 ] - [ 0.0001701500000000, -0.0010242200000000, 0.0005124800000000 ] - [ -0.0017712200000000, -0.0012775400000000, -0.0004864100000000 ] - [ 0.0065429900000000, -0.0000219700000000, 0.0010756200000000 ] - [ 0.0064759800000000, 0.0001516900000000, -0.0027858300000000 ] - [ 0.0061629500000000, -0.0002469800000000, 0.0020472800000000 ] - [ -0.0001805200000000, 0.0005682700000000, -0.0004582200000000 ] - [ -0.0000759100000000, 0.0000776800000000, -0.0000584800000000 ] - [ -0.0005438400000000, 0.0002472500000000, 0.0004980200000000 ] - [ 0.0011573600000000, -0.0011905400000000, 0.0009790300000000 ] - [ 0.0017814200000000, 0.0016294100000000, 0.0015013800000000 ] - [ 0.0038786800000000, -0.0003206800000000, -0.0024475100000000 ] - [ -0.0003744700000000, 0.0002908200000000, 0.0000701600000000 ] - [ -0.0001315800000000, 0.0007770400000000, 0.0000414600000000 ] - [ 0.0001558000000000, 0.0003009500000000, -0.0001107500000000 ] - [ 0.0001558000000000, -0.0003009500000000, 0.0001107500000000 ] - [ -0.0003744700000000, -0.0002908200000000, -0.0000701600000000 ] - [ -0.0001315800000000, -0.0007770400000000, -0.0000414600000000 ] - [ -0.0445936000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012464800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000613500000000, 0.0006759400000000, 0.0000029200000000 ] - [ 0.0008472400000000, 0.0000017000000000, -0.0000037600000000 ] - [ 0.0000613500000000, -0.0006759400000000, -0.0000029200000000 ] - [ 0.0008472400000000, -0.0000017000000000, 0.0000037600000000 ] - [ 0.0006469400000000, 0.0001797700000000, 0.0009742600000000 ] - [ 0.0010272500000000, 0.0000282200000000, -0.0026379300000000 ] - [ -0.0008311800000000, -0.0049235300000000, -0.0028141500000000 ] - [ -0.0023563700000000, 0.0042380900000000, -0.0018375400000000 ] - [ 0.0063264100000000, 0.0009475800000000, 0.0046107900000000 ] - [ 0.0006883600000000, -0.0002568800000000, 0.0016606600000000 ] - [ 0.0135326200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0024142200000000, -0.0063533900000000, -0.0006690600000000 ] - [ 0.0063264100000000, -0.0009475800000000, -0.0046107900000000 ] - [ -0.0023563700000000, -0.0042380900000000, 0.0018375400000000 ] - [ -0.0008311800000000, 0.0049235300000000, 0.0028141500000000 ] - [ 0.0024142200000000, 0.0063533900000000, 0.0006690600000000 ] - [ 0.0006469400000000, -0.0001797700000000, -0.0009742600000000 ] - [ 0.0006883600000000, 0.0002568800000000, -0.0016606600000000 ] - [ -0.0002863700000000, -0.0000260600000000, -0.0001416500000000 ] - [ -0.0003656700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002863700000000, 0.0000260600000000, 0.0001416500000000 ] - [ 0.0010272500000000, -0.0000282200000000, 0.0026379300000000 ] - [ -0.0128136700000000, -0.0001072700000000, -0.0000860900000000 ] - [ -0.0128136700000000, 0.0001072700000000, 0.0000860900000000 ] - [ 0.0003128600000000, 0.0000912000000000, -0.0000015900000000 ] - [ 0.0005369300000000, 0.0000307900000000, 0.0000050200000000 ] - [ 0.0005369300000000, -0.0000307900000000, -0.0000050200000000 ] - [ 0.0003128600000000, -0.0000912000000000, 0.0000015900000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0038773600000000, -0.0003219300000000, -0.0024596700000000 ] - [ -0.0017398300000000, 0.0015994100000000, 0.0014784300000000 ] - [ -0.0011164100000000, -0.0011516300000000, 0.0009517000000000 ] - [ 0.0005774200000000, 0.0002169400000000, 0.0005158800000000 ] - [ 0.0001109400000000, 0.0001021300000000, -0.0000441900000000 ] - [ 0.0001749500000000, 0.0005695400000000, -0.0004396400000000 ] - [ -0.0059819000000000, 0.0002063400000000, -0.0032531300000000 ] - [ -0.0062214900000000, -0.0001344000000000, 0.0019138800000000 ] - [ -0.0065330300000000, -0.0000871500000000, 0.0010199700000000 ] - [ 0.0017705900000000, -0.0012397800000000, -0.0004944100000000 ] - [ 0.0010263000000000, 0.0005298800000000, -0.0000287900000000 ] - [ -0.0001710000000000, -0.0010529900000000, 0.0005063000000000 ] - [ 0.0016033000000000, 0.0019729100000000, 0.0001188400000000 ] - [ 0.0022958600000000, -0.0004340900000000, 0.0000874400000000 ] - [ -0.0001043600000000, 0.0002409100000000, -0.0002346000000000 ] - [ -0.0001043600000000, -0.0002409100000000, 0.0002346000000000 ] - [ 0.0022958600000000, 0.0004340900000000, -0.0000874400000000 ] - [ 0.0016033000000000, -0.0019729100000000, -0.0001188400000000 ] - [ 0.0010263000000000, -0.0005298800000000, 0.0000287900000000 ] - [ -0.0001710000000000, 0.0010529900000000, -0.0005063000000000 ] - [ 0.0017705900000000, 0.0012397800000000, 0.0004944100000000 ] - [ -0.0065330300000000, 0.0000871500000000, -0.0010199700000000 ] - [ -0.0059819000000000, -0.0002063400000000, 0.0032531300000000 ] - [ -0.0062214900000000, 0.0001344000000000, -0.0019138800000000 ] - [ 0.0001749500000000, -0.0005695400000000, 0.0004396400000000 ] - [ 0.0001109400000000, -0.0001021300000000, 0.0000441900000000 ] - [ 0.0005774200000000, -0.0002169400000000, -0.0005158800000000 ] - [ -0.0011164100000000, 0.0011516300000000, -0.0009517000000000 ] - [ -0.0017398300000000, -0.0015994100000000, -0.0014784300000000 ] - [ -0.0038773600000000, 0.0003219300000000, 0.0024596700000000 ] - [ 0.0004246700000000, -0.0002899000000000, -0.0000620800000000 ] - [ 0.0001343600000000, -0.0007516500000000, -0.0000315500000000 ] - [ -0.0001479400000000, -0.0003278000000000, 0.0001206100000000 ] - [ -0.0001479400000000, 0.0003278000000000, -0.0001206100000000 ] - [ 0.0004246700000000, 0.0002899000000000, 0.0000620800000000 ] - [ 0.0001343600000000, 0.0007516500000000, 0.0000315500000000 ] - [ 0.0438035300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012802900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000880400000000, -0.0006737100000000, 0.0000024700000000 ] - [ -0.0008826000000000, 0.0000020500000000, -0.0000039400000000 ] - [ -0.0000880400000000, 0.0006737100000000, -0.0000024700000000 ] - [ -0.0008826000000000, -0.0000020500000000, 0.0000039400000000 ] - [ -0.0006453500000000, -0.0001779200000000, -0.0009718800000000 ] - [ -0.0010577300000000, -0.0000079000000000, 0.0026327900000000 ] - [ 0.0008105500000000, 0.0049200300000000, 0.0027947400000000 ] - [ 0.0023009800000000, -0.0042295400000000, 0.0018298500000000 ] - [ -0.0063851300000000, -0.0009685200000000, -0.0046661300000000 ] - [ -0.0007180700000000, 0.0002365200000000, -0.0016633700000000 ] - [ -0.0133820100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0024289500000000, 0.0063847700000000, 0.0006726200000000 ] - [ -0.0063851300000000, 0.0009685200000000, 0.0046661300000000 ] - [ 0.0023009800000000, 0.0042295400000000, -0.0018298500000000 ] - [ 0.0008105500000000, -0.0049200300000000, -0.0027947400000000 ] - [ -0.0024289500000000, -0.0063847700000000, -0.0006726200000000 ] - [ -0.0006453500000000, 0.0001779200000000, 0.0009718800000000 ] - [ -0.0007180700000000, -0.0002365200000000, 0.0016633700000000 ] - [ 0.0002754200000000, 0.0000419400000000, 0.0001413400000000 ] - [ 0.0003222900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002754200000000, -0.0000419400000000, -0.0001413400000000 ] - [ -0.0010577300000000, 0.0000079000000000, -0.0026327900000000 ] - [ 0.0127433400000000, 0.0001129400000000, -0.0000758400000000 ] - [ 0.0127433400000000, -0.0001129400000000, 0.0000758400000000 ] - [ -0.0003406000000000, -0.0000886600000000, 0.0000014600000000 ] - [ -0.0005406600000000, -0.0000191200000000, 0.0000079500000000 ] - [ -0.0005406600000000, 0.0000191200000000, -0.0000079500000000 ] - [ -0.0003406000000000, 0.0000886600000000, -0.0000014600000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0027891400000000, -0.0001563100000000, -0.0056430000000000 ] - [ 0.0015299400000000, -0.0023373100000000, -0.0056430000000000 ] - [ 0.0012592000000000, 0.0024936200000000, -0.0056430000000000 ] - [ -0.0008566600000000, 0.0010494500000000, -0.0009872300000000 ] - [ -0.0004805200000000, -0.0012666100000000, -0.0009872300000000 ] - [ 0.0013371800000000, 0.0002171700000000, -0.0009872300000000 ] - [ -0.0051441500000000, -0.0006476200000000, 0.0053021100000000 ] - [ 0.0031329300000000, -0.0041311500000000, 0.0053021100000000 ] - [ 0.0020112100000000, 0.0047787700000000, 0.0053021100000000 ] - [ 0.0012355000000000, -0.0014557700000000, 0.0005815400000000 ] - [ -0.0018784900000000, -0.0003420900000000, 0.0005815400000000 ] - [ 0.0006429900000000, 0.0017978600000000, 0.0005815400000000 ] - [ 0.0011844400000000, 0.0004046700000000, 0.0025756800000000 ] - [ -0.0009426800000000, 0.0008234200000000, 0.0025756800000000 ] - [ -0.0002417700000000, -0.0012280900000000, 0.0025756800000000 ] - [ 0.0002632800000000, -0.0012646600000000, 0.0025895700000000 ] - [ 0.0009635900000000, 0.0008603300000000, 0.0025895700000000 ] - [ -0.0012268600000000, 0.0004043200000000, 0.0025895700000000 ] - [ 0.0019116700000000, -0.0003405200000000, 0.0006015400000000 ] - [ -0.0006609400000000, 0.0018258200000000, 0.0006015400000000 ] - [ -0.0012507300000000, -0.0014853000000000, 0.0006015400000000 ] - [ -0.0022885600000000, 0.0054008800000000, 0.0057773600000000 ] - [ 0.0058215800000000, -0.0007184900000000, 0.0057773600000000 ] - [ -0.0035330200000000, -0.0046823900000000, 0.0057773600000000 ] - [ -0.0013849200000000, 0.0002160000000000, -0.0009949600000000 ] - [ 0.0005054000000000, -0.0013073800000000, -0.0009949600000000 ] - [ 0.0008795200000000, 0.0010913800000000, -0.0009949600000000 ] - [ -0.0012422200000000, 0.0024629100000000, -0.0056313200000000 ] - [ -0.0015118300000000, -0.0023072400000000, -0.0056313200000000 ] - [ 0.0027540500000000, -0.0001556600000000, -0.0056313200000000 ] - [ -0.0008186800000000, -0.0001779100000000, -0.0020182600000000 ] - [ 0.0005634200000000, -0.0006200500000000, -0.0020182600000000 ] - [ 0.0002552700000000, 0.0007979600000000, -0.0020182600000000 ] - [ -0.0002712800000000, 0.0008298100000000, -0.0020390800000000 ] - [ 0.0008542700000000, -0.0001799700000000, -0.0020390800000000 ] - [ -0.0005830000000000, -0.0006498400000000, -0.0020390800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1046228800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0080860000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016104000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012068700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016143200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012133600000000 ] - [ 0.0016034800000000, 0.0028464600000000, 0.0032707100000000 ] - [ -0.0032668500000000, -0.0000345700000000, 0.0032707100000000 ] - [ -0.0042115400000000, 0.0063100900000000, -0.0001726800000000 ] - [ -0.0033589200000000, -0.0068023500000000, -0.0001726800000000 ] - [ 0.0075704700000000, 0.0004922600000000, -0.0001726800000000 ] - [ 0.0016633600000000, -0.0028118900000000, 0.0032707100000000 ] - [ -0.0000118700000000, 0.0002249500000000, -0.0076111600000000 ] - [ -0.0001888800000000, -0.0001227600000000, -0.0076111600000000 ] - [ -0.0075785800000000, 0.0005092400000000, -0.0001931800000000 ] - [ 0.0033482800000000, -0.0068178600000000, -0.0001931800000000 ] - [ 0.0042303000000000, 0.0063086200000000, -0.0001931800000000 ] - [ 0.0002007500000000, -0.0001021900000000, -0.0076111600000000 ] - [ -0.0015906200000000, 0.0028579100000000, 0.0032656900000000 ] - [ -0.0016797100000000, -0.0028064800000000, 0.0032656900000000 ] - [ 0.0001442200000000, -0.0000652900000000, 0.0031345400000000 ] - [ -0.0000155700000000, 0.0001575400000000, 0.0031345400000000 ] - [ -0.0001286500000000, -0.0000922500000000, 0.0031345400000000 ] - [ 0.0032703400000000, -0.0000514400000000, 0.0032656900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0464568900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0456620900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023556200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032532100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032616600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023490700000000 ]- atom: 43 displacement: [ -0.0050000000059156, 0.0086602540344290, 0.0000000000000000 ] forces: - [ -0.0055155600000000, 0.0053643200000000, -0.0011479800000000 ] - [ -0.0017289100000000, 0.0050076900000000, -0.0005148700000000 ] - [ -0.0024278700000000, -0.0024963800000000, 0.0005582900000000 ] - [ 0.0028989300000000, -0.0050741700000000, 0.0012234400000000 ] - [ -0.0020763200000000, 0.0013834800000000, -0.0007670500000000 ] - [ 0.0000072200000000, 0.0045635900000000, -0.0011508800000000 ] - [ -0.0038041000000000, -0.0003362100000000, -0.0024278800000000 ] - [ -0.0002425200000000, -0.0010018100000000, -0.0003197000000000 ] - [ -0.0025532200000000, 0.0026662900000000, 0.0009861800000000 ] - [ 0.0012626400000000, -0.0005864100000000, -0.0000176500000000 ] - [ -0.0062074300000000, 0.0036274000000000, 0.0041286400000000 ] - [ 0.0015804300000000, 0.0007085400000000, -0.0000868900000000 ] - [ -0.0013624100000000, -0.0005277700000000, 0.0017572900000000 ] - [ 0.0011449600000000, -0.0019137900000000, 0.0002310000000000 ] - [ 0.0006650100000000, 0.0009738800000000, 0.0024610900000000 ] - [ -0.0001337500000000, 0.0004785000000000, -0.0001426400000000 ] - [ 0.0002263800000000, 0.0001934200000000, -0.0005117200000000 ] - [ 0.0017077600000000, -0.0001665500000000, -0.0006731300000000 ] - [ 0.0010115300000000, 0.0000946800000000, -0.0005640900000000 ] - [ -0.0005518200000000, 0.0007823700000000, -0.0013229000000000 ] - [ -0.0004024000000000, -0.0011243900000000, -0.0005184000000000 ] - [ 0.0000934200000000, -0.0002639200000000, -0.0005068800000000 ] - [ -0.0006341100000000, -0.0000412300000000, -0.0004428100000000 ] - [ 0.0000945900000000, 0.0000843500000000, -0.0007523000000000 ] - [ 0.0027247700000000, -0.0000142500000000, 0.0012750000000000 ] - [ -0.0003353000000000, 0.0006311300000000, -0.0001673600000000 ] - [ 0.0000845700000000, -0.0001878800000000, 0.0002250400000000 ] - [ -0.0007208100000000, 0.0012880300000000, -0.0000758300000000 ] - [ -0.0009619100000000, -0.0008675100000000, -0.0001035800000000 ] - [ 0.0005721800000000, -0.0007639200000000, 0.0018669300000000 ] - [ -0.0064432800000000, 0.0036338300000000, -0.0049315500000000 ] - [ 0.0013469400000000, -0.0007326900000000, 0.0004021400000000 ] - [ 0.0013414900000000, 0.0009535400000000, 0.0006483000000000 ] - [ -0.0016015000000000, 0.0018275600000000, 0.0008992400000000 ] - [ 0.0039796700000000, -0.0013330600000000, -0.0025626700000000 ] - [ -0.0015321700000000, -0.0035841100000000, -0.0027199300000000 ] - [ -0.0001714700000000, 0.0007117300000000, 0.0016672400000000 ] - [ 0.0048478300000000, 0.0018300100000000, -0.0042257400000000 ] - [ -0.0004768300000000, 0.0009389300000000, 0.0032587600000000 ] - [ -0.0024946900000000, 0.0058584900000000, -0.0075360800000000 ] - [ -0.0067219000000000, -0.0010926700000000, 0.0001980000000000 ] - [ 0.0001665900000000, -0.0002312900000000, 0.0001341200000000 ] - [ 0.0399010000000000, -0.0645065200000000, -0.0080485800000000 ] - [ 0.0019776100000000, 0.0038540200000000, -0.0010361400000000 ] - [ -0.0050999600000000, -0.0055450400000000, -0.0045183900000000 ] - [ 0.0049707600000000, 0.0012571000000000, -0.0022762500000000 ] - [ -0.0074911000000000, 0.0102193300000000, 0.0080637200000000 ] - [ -0.0043276200000000, 0.0034147200000000, -0.0004125100000000 ] - [ 0.0007431900000000, 0.0013164000000000, 0.0004439700000000 ] - [ -0.0014637400000000, 0.0002434100000000, 0.0000654000000000 ] - [ -0.0005660000000000, 0.0010110800000000, 0.0000414600000000 ] - [ -0.0007312400000000, -0.0011367000000000, 0.0000782900000000 ] - [ 0.0010632300000000, 0.0000452400000000, 0.0001706500000000 ] - [ 0.0016406100000000, -0.0028197900000000, 0.0004682000000000 ] - [ -0.0015119500000000, 0.0000217800000000, 0.0004633900000000 ] - [ 0.0022716800000000, -0.0032073600000000, -0.0013155400000000 ] - [ 0.0071871200000000, 0.0015526900000000, 0.0037112600000000 ] - [ -0.0065030800000000, 0.0078791400000000, -0.0038881900000000 ] - [ -0.0074597500000000, -0.0039773300000000, 0.0049193600000000 ] - [ 0.0005212800000000, 0.0016906700000000, 0.0006877000000000 ] - [ 0.0005814900000000, -0.0000719500000000, 0.0002802800000000 ] - [ 0.0097484400000000, 0.0074528300000000, 0.0054987000000000 ] - [ -0.0079495800000000, 0.0174006600000000, 0.0095673600000000 ] - [ -0.0001225400000000, 0.0004831300000000, -0.0001071300000000 ] - [ -0.0015551100000000, 0.0007259200000000, 0.0010642600000000 ] - [ -0.0024813900000000, 0.0014348400000000, -0.0016514600000000 ]- atom: 43 displacement: [ 0.0050000000059156, -0.0086602540344290, 0.0000000000000000 ] forces: - [ 0.0053900600000000, -0.0046431100000000, 0.0010198800000000 ] - [ 0.0017822900000000, -0.0050029800000000, 0.0004997200000000 ] - [ 0.0024528800000000, 0.0025403100000000, -0.0005884100000000 ] - [ -0.0028780800000000, 0.0050497800000000, -0.0012110500000000 ] - [ 0.0025097500000000, -0.0016625900000000, 0.0008344200000000 ] - [ -0.0000721700000000, -0.0051200300000000, 0.0012328800000000 ] - [ 0.0038155600000000, 0.0003398200000000, 0.0024160300000000 ] - [ 0.0002181400000000, 0.0010380100000000, 0.0003358400000000 ] - [ 0.0025740400000000, -0.0026085900000000, -0.0008844300000000 ] - [ -0.0012718900000000, 0.0006178200000000, 0.0000010000000000 ] - [ 0.0060923500000000, -0.0036462800000000, -0.0040403600000000 ] - [ -0.0016020100000000, -0.0007339500000000, 0.0000721100000000 ] - [ 0.0013485700000000, 0.0005270000000000, -0.0017818400000000 ] - [ -0.0011331500000000, 0.0018884400000000, -0.0002624700000000 ] - [ -0.0006575100000000, -0.0009666700000000, -0.0024895400000000 ] - [ 0.0001470600000000, -0.0005081900000000, 0.0001600300000000 ] - [ -0.0002045700000000, -0.0001545000000000, 0.0005262000000000 ] - [ -0.0017694200000000, 0.0001717500000000, 0.0007086100000000 ] - [ -0.0009929400000000, -0.0000977300000000, 0.0005864100000000 ] - [ 0.0005471700000000, -0.0007690300000000, 0.0013355200000000 ] - [ 0.0003914200000000, 0.0011041600000000, 0.0005392200000000 ] - [ -0.0001107900000000, 0.0002936900000000, 0.0004893200000000 ] - [ 0.0006604800000000, 0.0000460100000000, 0.0004304600000000 ] - [ -0.0001104400000000, -0.0001059100000000, 0.0007479400000000 ] - [ -0.0027921900000000, 0.0000086400000000, -0.0013141400000000 ] - [ 0.0003525200000000, -0.0006668300000000, 0.0001545100000000 ] - [ -0.0000649700000000, 0.0002286100000000, -0.0002383600000000 ] - [ 0.0007360500000000, -0.0013086400000000, 0.0000880500000000 ] - [ 0.0009803600000000, 0.0008957100000000, 0.0001246400000000 ] - [ -0.0006028300000000, 0.0007627200000000, -0.0018368200000000 ] - [ 0.0062303100000000, -0.0036317300000000, 0.0047472500000000 ] - [ -0.0013554200000000, 0.0007577600000000, -0.0003906800000000 ] - [ -0.0013568100000000, -0.0009766300000000, -0.0006330200000000 ] - [ 0.0016448100000000, -0.0019247900000000, -0.0010671800000000 ] - [ -0.0039725700000000, 0.0013327100000000, 0.0025693700000000 ] - [ 0.0015342800000000, 0.0035771500000000, 0.0027273800000000 ] - [ 0.0001648500000000, -0.0007204400000000, -0.0016766700000000 ] - [ -0.0048119100000000, -0.0018492000000000, 0.0042166100000000 ] - [ 0.0004772700000000, -0.0009181300000000, -0.0032788500000000 ] - [ 0.0025104100000000, -0.0059288000000000, 0.0076135400000000 ] - [ 0.0067334500000000, 0.0010825700000000, -0.0001903500000000 ] - [ -0.0001785000000000, 0.0002208000000000, -0.0001356100000000 ] - [ -0.0400481800000000, 0.0648637300000000, 0.0082333500000000 ] - [ -0.0020110200000000, -0.0038605000000000, 0.0010386000000000 ] - [ 0.0050949700000000, 0.0056033500000000, 0.0045219600000000 ] - [ -0.0050101600000000, -0.0012364400000000, 0.0022774400000000 ] - [ 0.0074499400000000, -0.0101792600000000, -0.0079419200000000 ] - [ 0.0043481900000000, -0.0034263300000000, 0.0004183400000000 ] - [ -0.0007225000000000, -0.0013292900000000, -0.0004410400000000 ] - [ 0.0014610900000000, -0.0002160600000000, -0.0000656900000000 ] - [ 0.0005841300000000, -0.0009969800000000, -0.0000446200000000 ] - [ 0.0007171400000000, 0.0011399100000000, -0.0000779300000000 ] - [ -0.0010579700000000, -0.0000600800000000, -0.0001728400000000 ] - [ -0.0016516100000000, 0.0028143500000000, -0.0005198500000000 ] - [ 0.0015457700000000, -0.0000125500000000, -0.0004711800000000 ] - [ -0.0022812700000000, 0.0032230800000000, 0.0013493800000000 ] - [ -0.0072030700000000, -0.0014951000000000, -0.0037102300000000 ] - [ 0.0064405600000000, -0.0078503900000000, 0.0038212300000000 ] - [ 0.0074807500000000, 0.0040141000000000, -0.0049399100000000 ] - [ -0.0005435000000000, -0.0017289700000000, -0.0006908800000000 ] - [ -0.0005793500000000, 0.0000618900000000, -0.0002798700000000 ] - [ -0.0096686900000000, -0.0074610800000000, -0.0054275200000000 ] - [ 0.0080928200000000, -0.0177345900000000, -0.0097410800000000 ] - [ 0.0001162500000000, -0.0004718900000000, 0.0001070700000000 ] - [ 0.0015804600000000, -0.0007620600000000, -0.0010969000000000 ] - [ 0.0025093200000000, -0.0014375500000000, 0.0016969600000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0011697700000000, -0.0004078000000000, 0.0047646400000000 ] - [ 0.0001285000000000, 0.0010412000000000, 0.0050059100000000 ] - [ -0.0011852800000000, -0.0024383700000000, 0.0042773900000000 ] - [ 0.0011931900000000, -0.0024533600000000, 0.0042755100000000 ] - [ -0.0000767400000000, 0.0010110500000000, 0.0050372400000000 ] - [ -0.0011820500000000, -0.0004002500000000, 0.0047823700000000 ] - [ 0.0000171800000000, -0.0005714600000000, 0.0012201400000000 ] - [ -0.0004288700000000, -0.0003620700000000, 0.0010998300000000 ] - [ -0.0014572900000000, -0.0032228800000000, 0.0042067700000000 ] - [ 0.0006242700000000, -0.0005850900000000, 0.0006101800000000 ] - [ -0.0063265700000000, -0.0003913400000000, 0.0125441600000000 ] - [ 0.0006478000000000, 0.0004935100000000, 0.0003453300000000 ] - [ -0.0006427400000000, 0.0010429200000000, -0.0010484900000000 ] - [ 0.0005270700000000, -0.0007404200000000, -0.0008696700000000 ] - [ -0.0008639400000000, 0.0019775100000000, -0.0019333500000000 ] - [ 0.0004112600000000, 0.0002526700000000, -0.0012277600000000 ] - [ 0.0006232600000000, -0.0003487800000000, -0.0013901000000000 ] - [ 0.0018380200000000, -0.0000827200000000, -0.0034360200000000 ] - [ -0.0003389500000000, -0.0001886900000000, -0.0014972100000000 ] - [ -0.0000546800000000, -0.0001978400000000, -0.0032059700000000 ] - [ 0.0004035100000000, 0.0005727800000000, -0.0015267100000000 ] - [ -0.0004125500000000, 0.0005881400000000, -0.0015389200000000 ] - [ 0.0003566700000000, -0.0001878200000000, -0.0015107700000000 ] - [ 0.0000341800000000, -0.0002358800000000, -0.0032179200000000 ] - [ -0.0018803500000000, -0.0000844800000000, -0.0034763800000000 ] - [ -0.0006007600000000, -0.0003689000000000, -0.0014063700000000 ] - [ -0.0003904200000000, 0.0002724900000000, -0.0012497600000000 ] - [ 0.0008567900000000, 0.0019383700000000, -0.0019085700000000 ] - [ -0.0005162200000000, -0.0007200900000000, -0.0008541600000000 ] - [ 0.0006253200000000, 0.0010265300000000, -0.0010358700000000 ] - [ 0.0058793200000000, -0.0003728900000000, 0.0121899800000000 ] - [ -0.0006530500000000, 0.0005052500000000, 0.0003567400000000 ] - [ -0.0006289600000000, -0.0006012600000000, 0.0006262100000000 ] - [ 0.0015458500000000, -0.0034427100000000, 0.0037524700000000 ] - [ 0.0000222600000000, -0.0005693600000000, 0.0011862400000000 ] - [ 0.0004050000000000, -0.0003975200000000, 0.0010654900000000 ] - [ 0.0009768400000000, 0.0024881000000000, 0.0032630000000000 ] - [ -0.0018309800000000, -0.0042937300000000, -0.0001649300000000 ] - [ -0.0009698900000000, 0.0024850900000000, 0.0032752200000000 ] - [ 0.0018361700000000, -0.0043083900000000, -0.0001988400000000 ] - [ 0.0000015000000000, 0.0007783100000000, -0.0076131300000000 ] - [ -0.0000068600000000, -0.0001678300000000, 0.0031331800000000 ] - [ 0.0003799000000000, -0.0094053100000000, -0.0687904700000000 ] - [ 0.0010260200000000, -0.0001088400000000, -0.0017764000000000 ] - [ 0.0080294200000000, 0.0003436700000000, 0.0008165000000000 ] - [ -0.0015937400000000, -0.0035532900000000, 0.0005003300000000 ] - [ -0.0049329200000000, 0.0080759700000000, 0.0008239200000000 ] - [ -0.0010470100000000, -0.0001288400000000, -0.0017753700000000 ] - [ -0.0000141100000000, 0.0005228900000000, 0.0007970100000000 ] - [ -0.0000697700000000, -0.0007468900000000, 0.0009965700000000 ] - [ 0.0001781500000000, 0.0000603800000000, 0.0017216000000000 ] - [ -0.0000030000000000, 0.0000889800000000, 0.0028384500000000 ] - [ -0.0001680000000000, 0.0000414400000000, 0.0017222800000000 ] - [ -0.0013518400000000, -0.0013559700000000, 0.0124547600000000 ] - [ 0.0000326500000000, 0.0005294000000000, 0.0008022600000000 ] - [ 0.0013127900000000, -0.0013255400000000, 0.0122986700000000 ] - [ 0.0049252600000000, 0.0080575100000000, 0.0008496100000000 ] - [ 0.0015610900000000, -0.0035275500000000, 0.0005153800000000 ] - [ -0.0079748800000000, 0.0003246900000000, 0.0008558400000000 ] - [ 0.0000593700000000, -0.0007689400000000, 0.0010041100000000 ] - [ 0.0005237300000000, -0.0001080600000000, 0.0021056900000000 ] - [ 0.0034645200000000, 0.0076204400000000, -0.0074916400000000 ] - [ -0.0034703100000000, 0.0076485500000000, -0.0073918000000000 ] - [ -0.0005329800000000, -0.0001004800000000, 0.0020925000000000 ] - [ -0.0019172900000000, -0.0002636800000000, 0.0036398400000000 ] - [ 0.0019063900000000, -0.0002525300000000, 0.0036832800000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010007100000000, -0.0004887200000000, 0.0031091200000000 ] - [ -0.0001969100000000, -0.0003482000000000, -0.0011355800000000 ] - [ 0.0005386600000000, 0.0006440200000000, -0.0019858900000000 ] - [ -0.0005012500000000, 0.0005599800000000, 0.0001470100000000 ] - [ -0.0001181500000000, 0.0001069900000000, -0.0000600100000000 ] - [ -0.0007286400000000, -0.0000048100000000, -0.0000628100000000 ] - [ 0.0010155800000000, -0.0004854100000000, 0.0030959900000000 ] - [ -0.0002017800000000, -0.0003354500000000, -0.0011151500000000 ] - [ 0.0005247700000000, 0.0006248100000000, -0.0019758500000000 ] - [ -0.0005089600000000, 0.0005634200000000, 0.0001308700000000 ] - [ -0.0007054300000000, -0.0000001200000000, -0.0000735200000000 ] - [ -0.0001294500000000, 0.0000827100000000, -0.0000683400000000 ] - [ -0.0005373600000000, -0.0009900000000000, 0.0003926400000000 ] - [ -0.0008215700000000, -0.0000665800000000, -0.0006351000000000 ] - [ 0.0001278400000000, -0.0002568800000000, 0.0002392900000000 ] - [ 0.0000947500000000, 0.0010536400000000, -0.0001256100000000 ] - [ -0.0007502700000000, -0.0001735200000000, -0.0004442200000000 ] - [ -0.0014288800000000, 0.0011723500000000, 0.0005935400000000 ] - [ -0.0005853400000000, 0.0012934800000000, -0.0006988600000000 ] - [ 0.0002847100000000, -0.0015030500000000, 0.0003528000000000 ] - [ -0.0026120300000000, -0.0008883100000000, 0.0003669200000000 ] - [ 0.0451811300000000, -0.0215199100000000, 0.0209536300000000 ] - [ 0.0967917900000000, -0.0070459900000000, -0.0518649900000000 ] - [ 0.0568523400000000, 0.0282481700000000, 0.0281911000000000 ] - [ -0.0006409000000000, 0.0013085800000000, -0.0007076100000000 ] - [ 0.0002879100000000, -0.0015293100000000, 0.0003438000000000 ] - [ -0.0025935000000000, -0.0008813200000000, 0.0003349100000000 ] - [ 0.0450424400000000, -0.0220426500000000, 0.0213615000000000 ] - [ 0.0572066600000000, 0.0294155300000000, 0.0293447600000000 ] - [ 0.0930416500000000, -0.0065590400000000, -0.0480382200000000 ] - [ -0.0005249800000000, -0.0009995300000000, 0.0003953600000000 ] - [ -0.0008476900000000, -0.0000564600000000, -0.0006383500000000 ] - [ 0.0001197800000000, -0.0002823800000000, 0.0002366300000000 ] - [ 0.0000816900000000, 0.0011009900000000, -0.0001521900000000 ] - [ -0.0014202200000000, 0.0011979500000000, 0.0005881200000000 ] - [ -0.0007749200000000, -0.0001890400000000, -0.0004600600000000 ] - [ -0.0127381800000000, 0.0001023700000000, -0.0000015400000000 ] - [ -0.0128089100000000, 0.0001145600000000, 0.0000013400000000 ] - [ 0.0005364000000000, 0.0000211600000000, 0.0000043500000000 ] - [ 0.0003228400000000, -0.0000951200000000, -0.0000017900000000 ] - [ 0.0003308000000000, -0.0000849100000000, 0.0000011800000000 ] - [ 0.0005273700000000, 0.0000231500000000, -0.0000048800000000 ] - [ -0.0004529100000000, 0.0004004300000000, 0.0005258800000000 ] - [ 0.0004735700000000, 0.0000062100000000, -0.0001702000000000 ] - [ -0.0003364300000000, -0.0005985600000000, -0.0003483400000000 ] - [ -0.0004676800000000, 0.0004051400000000, 0.0005237800000000 ] - [ 0.0004721400000000, -0.0000170600000000, -0.0001776300000000 ] - [ -0.0003541600000000, -0.0006175200000000, -0.0003555500000000 ] - [ 0.0040608600000000, 0.0005306800000000, -0.0018978900000000 ] - [ 0.0024646500000000, -0.0015522900000000, 0.0011379400000000 ] - [ 0.0190637100000000, -0.0019460900000000, 0.0082990900000000 ] - [ -0.0016727900000000, -0.0102677700000000, -0.0034952900000000 ] - [ 0.0016466100000000, 0.0120500100000000, -0.0049036100000000 ] - [ 0.0014074500000000, 0.0008030200000000, 0.0007182500000000 ] - [ -0.0016979100000000, -0.0102004300000000, -0.0034427200000000 ] - [ 0.0015634200000000, 0.0119631300000000, -0.0048447700000000 ] - [ 0.0014485700000000, 0.0008553900000000, 0.0007564200000000 ] - [ 0.0040640900000000, 0.0005403300000000, -0.0019238200000000 ] - [ 0.0025200900000000, -0.0016460600000000, 0.0012062700000000 ] - [ 0.0193809700000000, -0.0019777100000000, 0.0083915000000000 ] - [ -0.4125865800000000, -0.0000039500000000, 0.0000500900000000 ] - [ -0.0022618400000000, -0.0008300600000000, 0.0000089800000000 ] - [ 0.0014975000000000, 0.0000036900000000, 0.0000059600000000 ] - [ 0.0002726900000000, 0.0006517100000000, 0.0000000300000000 ] - [ 0.0014809400000000, -0.0000035600000000, -0.0000132200000000 ] - [ 0.0002785800000000, 0.0006441700000000, 0.0000145900000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002583100000000, 0.0000114500000000, -0.0025136900000000 ] - [ 0.0001192400000000, -0.0002294200000000, -0.0025136900000000 ] - [ 0.0001390700000000, 0.0002179700000000, -0.0025136900000000 ] - [ -0.0001545800000000, 0.0000047400000000, -0.0017573100000000 ] - [ 0.0000731800000000, -0.0001362400000000, -0.0017573100000000 ] - [ 0.0000814000000000, 0.0001315000000000, -0.0017573100000000 ] - [ -0.0002895900000000, 0.0000056000000000, -0.0024739400000000 ] - [ 0.0001399500000000, -0.0002535900000000, -0.0024739400000000 ] - [ 0.0001496400000000, 0.0002480000000000, -0.0024739400000000 ] - [ -0.0001811200000000, 0.0000380600000000, -0.0017757100000000 ] - [ 0.0001235100000000, 0.0001378200000000, -0.0017757100000000 ] - [ 0.0000576000000000, -0.0001758800000000, -0.0017757100000000 ] - [ 0.0002939300000000, 0.0000785200000000, -0.0007532000000000 ] - [ -0.0002149700000000, 0.0002152900000000, -0.0007532000000000 ] - [ -0.0000789600000000, -0.0002938100000000, -0.0007532000000000 ] - [ 0.0001498700000000, 0.0013763600000000, -0.0004350600000000 ] - [ -0.0012669000000000, -0.0005583800000000, -0.0004350600000000 ] - [ 0.0011170200000000, -0.0008179700000000, -0.0004350600000000 ] - [ -0.0013344400000000, 0.0002270300000000, 0.0024130500000000 ] - [ 0.0004706000000000, -0.0012691700000000, 0.0024130500000000 ] - [ 0.0008638300000000, 0.0010421400000000, 0.0024130500000000 ] - [ 0.0154480900000000, -0.0330848100000000, 0.0753530500000000 ] - [ -0.0363763400000000, 0.0031639600000000, 0.0753530500000000 ] - [ 0.0209282400000000, 0.0299208500000000, 0.0753530500000000 ] - [ -0.0013655800000000, 0.0002293200000000, 0.0023944500000000 ] - [ 0.0004841900000000, -0.0012972900000000, 0.0023944500000000 ] - [ 0.0008813900000000, 0.0010679700000000, 0.0023944500000000 ] - [ 0.0166996000000000, -0.0358551100000000, 0.0772839000000000 ] - [ 0.0227016400000000, 0.0323898400000000, 0.0772839000000000 ] - [ -0.0394012400000000, 0.0034652800000000, 0.0772839000000000 ] - [ 0.0003274800000000, 0.0000842700000000, -0.0007383600000000 ] - [ -0.0002367200000000, 0.0002414700000000, -0.0007383600000000 ] - [ -0.0000907600000000, -0.0003257400000000, -0.0007383600000000 ] - [ 0.0001350600000000, 0.0013914800000000, -0.0004471200000000 ] - [ 0.0011375300000000, -0.0008127000000000, -0.0004471200000000 ] - [ -0.0012725900000000, -0.0005787800000000, -0.0004471200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0456688900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0464273700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032484500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023545200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023483700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032554600000000 ] - [ -0.0003871900000000, 0.0000766300000000, 0.0021018200000000 ] - [ 0.0001272300000000, -0.0003736300000000, 0.0021018200000000 ] - [ 0.0002918700000000, 0.0002834800000000, 0.0021166200000000 ] - [ -0.0003914400000000, 0.0001110300000000, 0.0021166200000000 ] - [ 0.0000995700000000, -0.0003945100000000, 0.0021166200000000 ] - [ 0.0002599600000000, 0.0002970000000000, 0.0021018200000000 ] - [ -0.0027374300000000, -0.0003451700000000, 0.0036601500000000 ] - [ 0.0016676500000000, -0.0021981000000000, 0.0036601500000000 ] - [ 0.0096248500000000, -0.0007215200000000, -0.0074533300000000 ] - [ -0.0041875700000000, 0.0086961300000000, -0.0074533300000000 ] - [ -0.0054372800000000, -0.0079746000000000, -0.0074533300000000 ] - [ 0.0010697900000000, 0.0025432700000000, 0.0036601500000000 ] - [ -0.0042036200000000, 0.0087621200000000, -0.0074625900000000 ] - [ -0.0054864100000000, -0.0080215000000000, -0.0074625900000000 ] - [ 0.0010986500000000, 0.0025762900000000, 0.0036604200000000 ] - [ -0.0027804600000000, -0.0003366900000000, 0.0036604200000000 ] - [ 0.0016818100000000, -0.0022396100000000, 0.0036604200000000 ] - [ 0.0096900300000000, -0.0007406200000000, -0.0074625900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.5281055800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037080200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012800600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010034200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012958700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010034700000000 ]