# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d9dcbfd7-737d-4823-a662-89cc494b13be/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 Sr2YSbO6 / P2_1/c (14) / materials id 12878](https://mdr.nims.go.jp/datasets/2ba872f0-6fa3-46e6-86b5-dc3c2acc4076) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.794282510000000, 0.000000000000000, 0.000759550000000 ] # a - [ 0.000000000000000, 5.857297930000000, 0.000000000000000 ] # b - [ -5.759897960000000, 0.000000000000000, 8.221696950000000 ] # c points: - symbol: O # 1 coordinates: [ 0.685161390000000, 0.522138800000000, 0.763799110000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.314838610000000, 0.022138800000000, 0.736200890000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.314838610000000, 0.477861200000000, 0.236200890000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.685161390000000, 0.977861200000000, 0.263799110000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.767493680000000, 0.201187270000000, 0.540580030000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.232506320000000, 0.701187270000000, 0.959419970000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.232506320000000, 0.798812730000000, 0.459419970000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.767493680000000, 0.298812730000000, 0.040580030000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.845242000000000, 0.774157840000000, 0.043253520000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.154758000000000, 0.274157840000000, 0.456746480000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.154758000000000, 0.225842160000000, 0.956746480000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.845242000000000, 0.725842160000000, 0.543253520000000 ] mass: 15.999400 - symbol: Sr # 13 coordinates: [ 0.759178370000000, 0.964736210000000, 0.750374920000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.240821630000000, 0.464736210000000, 0.749625080000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.240821630000000, 0.035263790000000, 0.249625080000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.759178370000000, 0.535263790000000, 0.250374920000000 ] mass: 87.620000 - symbol: Y # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 - symbol: Y # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 - symbol: Sb # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.172568074015615, 0.000000000000000, 0.120896513642925 ] # a* - [ 0.000000000000000, 0.170727187169050, 0.000000000000000 ] # b* - [ -0.000015942460713, 0.000000000000000, 0.121618222993863 ] # c*unit_cell: lattice: - [ 5.794282510000000, 0.000000000000000, 0.000759550000000 ] # a - [ 0.000000000000000, 5.857297930000000, 0.000000000000000 ] # b - [ -5.759897960000000, 0.000000000000000, 8.221696950000000 ] # c points: - symbol: O # 1 coordinates: [ 0.685161390000000, 0.522138800000000, 0.763799110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.314838610000000, 0.022138800000000, 0.736200890000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.314838610000000, 0.477861200000000, 0.236200890000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.685161390000000, 0.977861200000000, 0.263799110000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.767493680000000, 0.201187270000000, 0.540580030000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.232506320000000, 0.701187270000000, 0.959419970000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.232506320000000, 0.798812730000000, 0.459419970000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.767493680000000, 0.298812730000000, 0.040580030000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.845242000000000, 0.774157840000000, 0.043253520000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.154758000000000, 0.274157840000000, 0.456746480000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.154758000000000, 0.225842160000000, 0.956746480000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.845242000000000, 0.725842160000000, 0.543253520000000 ] mass: 15.999400 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.759178370000000, 0.964736210000000, 0.750374920000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.240821630000000, 0.464736210000000, 0.749625080000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.240821630000000, 0.035263790000000, 0.249625080000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.759178370000000, 0.535263790000000, 0.250374920000000 ] mass: 87.620000 reduced_to: 16 - symbol: Y # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 17 - symbol: Y # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 18 - symbol: Sb # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 20supercell: lattice: - [ 11.588565020000001, 0.000000000000000, 0.001519100000000 ] # a - [ 0.000000000000000, 11.714595859999999, 0.000000000000000 ] # b - [ -5.759897960000000, 0.000000000000000, 8.221696950000000 ] # c points: - symbol: O # 1 coordinates: [ 0.342580695000000, 0.261069400000000, 0.763799110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.842580695000000, 0.261069400000000, 0.763799110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.342580695000000, 0.761069400000000, 0.763799110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.842580695000000, 0.761069400000000, 0.763799110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.157419305000000, 0.011069400000000, 0.736200890000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.657419305000000, 0.011069400000000, 0.736200890000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.157419305000000, 0.511069400000000, 0.736200890000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.657419305000000, 0.511069400000000, 0.736200890000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.157419305000000, 0.238930600000000, 0.236200890000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.657419305000000, 0.238930600000000, 0.236200890000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.157419305000000, 0.738930600000000, 0.236200890000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.657419305000000, 0.738930600000000, 0.236200890000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.342580695000000, 0.488930600000000, 0.263799110000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.842580695000000, 0.488930600000000, 0.263799110000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.342580695000000, 0.988930600000000, 0.263799110000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.842580695000000, 0.988930600000000, 0.263799110000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.383746840000000, 0.100593635000000, 0.540580030000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.883746840000000, 0.100593635000000, 0.540580030000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.383746840000000, 0.600593635000000, 0.540580030000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.883746840000000, 0.600593635000000, 0.540580030000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.116253160000000, 0.350593635000000, 0.959419970000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.616253160000000, 0.350593635000000, 0.959419970000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.116253160000000, 0.850593635000000, 0.959419970000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.616253160000000, 0.850593635000000, 0.959419970000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.116253160000000, 0.399406365000000, 0.459419970000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.616253160000000, 0.399406365000000, 0.459419970000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.116253160000000, 0.899406365000000, 0.459419970000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.616253160000000, 0.899406365000000, 0.459419970000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.383746840000000, 0.149406365000000, 0.040580030000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.883746840000000, 0.149406365000000, 0.040580030000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.383746840000000, 0.649406365000000, 0.040580030000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.883746840000000, 0.649406365000000, 0.040580030000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.422621000000000, 0.387078920000000, 0.043253520000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.922621000000000, 0.387078920000000, 0.043253520000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.422621000000000, 0.887078920000000, 0.043253520000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.922621000000000, 0.887078920000000, 0.043253520000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.077379000000000, 0.137078920000000, 0.456746480000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.577379000000000, 0.137078920000000, 0.456746480000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.077379000000000, 0.637078920000000, 0.456746480000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.577379000000000, 0.637078920000000, 0.456746480000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.077379000000000, 0.112921080000000, 0.956746480000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.577379000000000, 0.112921080000000, 0.956746480000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.077379000000000, 0.612921080000000, 0.956746480000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.577379000000000, 0.612921080000000, 0.956746480000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.422621000000000, 0.362921080000000, 0.543253520000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.922621000000000, 0.362921080000000, 0.543253520000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.422621000000000, 0.862921080000000, 0.543253520000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.922621000000000, 0.862921080000000, 0.543253520000000 ] mass: 15.999400 reduced_to: 45 - symbol: Sr # 49 coordinates: [ 0.379589185000000, 0.482368105000000, 0.750374920000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.879589185000000, 0.482368105000000, 0.750374920000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.379589185000000, 0.982368105000000, 0.750374920000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 52 coordinates: [ 0.879589185000000, 0.982368105000000, 0.750374920000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 53 coordinates: [ 0.120410815000000, 0.232368105000000, 0.749625080000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 54 coordinates: [ 0.620410815000000, 0.232368105000000, 0.749625080000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 55 coordinates: [ 0.120410815000000, 0.732368105000000, 0.749625080000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 56 coordinates: [ 0.620410815000000, 0.732368105000000, 0.749625080000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 57 coordinates: [ 0.120410815000000, 0.017631895000000, 0.249625080000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.620410815000000, 0.017631895000000, 0.249625080000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.120410815000000, 0.517631895000000, 0.249625080000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 60 coordinates: [ 0.620410815000000, 0.517631895000000, 0.249625080000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 61 coordinates: [ 0.379589185000000, 0.267631895000000, 0.250374920000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.879589185000000, 0.267631895000000, 0.250374920000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.379589185000000, 0.767631895000000, 0.250374920000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 64 coordinates: [ 0.879589185000000, 0.767631895000000, 0.250374920000000 ] mass: 87.620000 reduced_to: 61 - symbol: Y # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 65 - symbol: Y # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 65 - symbol: Y # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 65 - symbol: Y # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 65 - symbol: Y # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 69 - symbol: Y # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 69 - symbol: Y # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 69 - symbol: Y # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 69 - symbol: Sb # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -1.955329310000000, -0.053660820000000, -0.054320970000000 ] - [ -0.100477710000000, -1.790326340000000, 0.016726180000000 ] - [ -0.009558500000000, -0.010377340000000, -3.225939440000000 ]- # 2 (O) - [ -1.955329310000000, 0.053660820000000, -0.054320970000000 ] - [ 0.100477710000000, -1.790326340000000, -0.016726180000000 ] - [ -0.009558500000000, 0.010377340000000, -3.225939440000000 ]- # 3 (O) - [ -1.955329310000000, -0.053660820000000, -0.054320970000000 ] - [ -0.100477710000000, -1.790326340000000, 0.016726180000000 ] - [ -0.009558500000000, -0.010377340000000, -3.225939440000000 ]- # 4 (O) - [ -1.955329310000000, 0.053660820000000, -0.054320970000000 ] - [ 0.100477710000000, -1.790326340000000, -0.016726180000000 ] - [ -0.009558500000000, 0.010377340000000, -3.225939440000000 ]- # 5 (O) - [ -2.549466890000000, 0.693734740000000, -0.012071350000000 ] - [ 0.676934480000000, -2.584358140000000, 0.069882650000000 ] - [ 0.000010300000000, 0.021023410000000, -1.848726680000000 ]- # 6 (O) - [ -2.549466890000000, -0.693734740000000, -0.012071350000000 ] - [ -0.676934480000000, -2.584358140000000, -0.069882650000000 ] - [ 0.000010300000000, -0.021023410000000, -1.848726680000000 ]- # 7 (O) - [ -2.549466890000000, 0.693734740000000, -0.012071350000000 ] - [ 0.676934480000000, -2.584358140000000, 0.069882650000000 ] - [ 0.000010300000000, 0.021023410000000, -1.848726680000000 ]- # 8 (O) - [ -2.549466890000000, -0.693734740000000, -0.012071350000000 ] - [ -0.676934480000000, -2.584358140000000, -0.069882650000000 ] - [ 0.000010300000000, -0.021023410000000, -1.848726680000000 ]- # 9 (O) - [ -2.503983290000000, 0.652172300000000, 0.037621100000000 ] - [ 0.708514530000000, -2.600585620000000, -0.045569340000000 ] - [ 0.035515850000000, -0.095362650000000, -1.844824960000000 ]- # 10 (O) - [ -2.503983290000000, -0.652172300000000, 0.037621100000000 ] - [ -0.708514530000000, -2.600585620000000, 0.045569340000000 ] - [ 0.035515850000000, 0.095362650000000, -1.844824960000000 ]- # 11 (O) - [ -2.503983290000000, 0.652172300000000, 0.037621100000000 ] - [ 0.708514530000000, -2.600585620000000, -0.045569340000000 ] - [ 0.035515850000000, -0.095362650000000, -1.844824960000000 ]- # 12 (O) - [ -2.503983290000000, -0.652172300000000, 0.037621100000000 ] - [ -0.708514530000000, -2.600585620000000, 0.045569340000000 ] - [ 0.035515850000000, 0.095362650000000, -1.844824960000000 ]- # 13 (Sr) - [ 2.538759840000000, 0.105277260000000, -0.014381030000000 ] - [ 0.117488700000000, 2.480829720000000, -0.006086190000000 ] - [ 0.002745920000000, -0.007817880000000, 2.434365650000000 ]- # 14 (Sr) - [ 2.538759840000000, -0.105277260000000, -0.014381030000000 ] - [ -0.117488700000000, 2.480829720000000, 0.006086190000000 ] - [ 0.002745920000000, 0.007817880000000, 2.434365650000000 ]- # 15 (Sr) - [ 2.538759840000000, 0.105277260000000, -0.014381030000000 ] - [ 0.117488700000000, 2.480829720000000, -0.006086190000000 ] - [ 0.002745920000000, -0.007817880000000, 2.434365650000000 ]- # 16 (Sr) - [ 2.538759840000000, -0.105277260000000, -0.014381030000000 ] - [ -0.117488700000000, 2.480829720000000, 0.006086190000000 ] - [ 0.002745920000000, 0.007817880000000, 2.434365650000000 ]- # 17 (Y) - [ 4.106673590000000, -0.228724500000000, 0.374985560000000 ] - [ 0.133823020000000, 4.096135470000000, 0.073043960000000 ] - [ -0.238469100000000, 0.129695580000000, 4.094233300000000 ]- # 18 (Y) - [ 4.106673590000000, 0.228724500000000, 0.374985560000000 ] - [ -0.133823020000000, 4.096135470000000, -0.073043960000000 ] - [ -0.238469100000000, -0.129695580000000, 4.094233300000000 ]- # 19 (Sb) - [ 4.833365700000000, 0.171375970000000, -0.288681050000000 ] - [ -0.093774780000000, 4.892745280000000, 0.058351540000000 ] - [ 0.181041950000000, 0.099816300000000, 4.876017560000000 ]- # 20 (Sb) - [ 4.833365700000000, -0.171375970000000, -0.288681050000000 ] - [ 0.093774780000000, 4.892745280000000, -0.058351540000000 ] - [ 0.181041950000000, -0.099816300000000, 4.876017560000000 ]dielectric_constant: - [ 4.049315090000000, 0.000000000000000, 0.002321960000000 ] - [ 0.000000000000000, 4.049169010000000, 0.000000000000000 ] - [ 0.002323110000000, 0.000000000000000, 4.005655230000000 ]displacements:- atom: 1 displacement: [ 0.0099999999140822, 0.0000000000000000, 0.0000013108611673 ] forces: - [ -0.0679394100000000, -0.0033919200000000, -0.0191532900000000 ] - [ 0.0030839600000000, 0.0000895400000000, -0.0002252000000000 ] - [ -0.0007731200000000, 0.0002596100000000, -0.0004318500000000 ] - [ 0.0004611600000000, 0.0002441000000000, -0.0005125000000000 ] - [ 0.0002616600000000, 0.0038335400000000, 0.0010541700000000 ] - [ 0.0012947700000000, -0.0008734800000000, -0.0000086000000000 ] - [ 0.0002602300000000, -0.0028491300000000, 0.0007559600000000 ] - [ 0.0012947700000000, 0.0011275300000000, -0.0000081700000000 ] - [ 0.0010461400000000, -0.0003228100000000, -0.0020404800000000 ] - [ -0.0011061500000000, -0.0002852800000000, 0.0029887100000000 ] - [ 0.0002635500000000, -0.0001122400000000, 0.0002926900000000 ] - [ -0.0000921800000000, -0.0001310900000000, 0.0007566300000000 ] - [ 0.0004328400000000, 0.0002868600000000, -0.0028049000000000 ] - [ 0.0001287200000000, -0.0000258100000000, 0.0021412800000000 ] - [ 0.0006285100000000, -0.0001296400000000, -0.0025731300000000 ] - [ 0.0001178600000000, -0.0000039500000000, 0.0016731700000000 ] - [ 0.0025964600000000, -0.0040236700000000, -0.0036699900000000 ] - [ 0.0018804000000000, 0.0016986100000000, 0.0021695900000000 ] - [ -0.0001540200000000, 0.0012983700000000, -0.0003325300000000 ] - [ 0.0007333700000000, -0.0003068500000000, 0.0003473300000000 ] - [ 0.0024140900000000, -0.0011760200000000, -0.0024781700000000 ] - [ 0.0094940700000000, 0.0083315800000000, 0.0128660500000000 ] - [ 0.0005579900000000, 0.0010368500000000, -0.0002926900000000 ] - [ -0.0006522200000000, -0.0004830600000000, 0.0001632100000000 ] - [ -0.0020002500000000, -0.0014339000000000, 0.0036240500000000 ] - [ 0.0014960300000000, -0.0006338600000000, -0.0005351100000000 ] - [ -0.0009958200000000, 0.0004780200000000, 0.0003922000000000 ] - [ 0.0001855200000000, -0.0005132100000000, -0.0001890100000000 ] - [ -0.0006228900000000, 0.0046931700000000, -0.0091433000000000 ] - [ 0.0019143600000000, -0.0001794400000000, 0.0004114600000000 ] - [ -0.0002996600000000, -0.0008210200000000, -0.0001695600000000 ] - [ 0.0014565700000000, 0.0007636100000000, 0.0002863100000000 ] - [ -0.0040832400000000, -0.0036611900000000, -0.0066508000000000 ] - [ 0.0014754900000000, 0.0000657300000000, 0.0002617500000000 ] - [ -0.0015103500000000, 0.0009959200000000, 0.0000036900000000 ] - [ 0.0005102500000000, -0.0001552500000000, 0.0002296100000000 ] - [ -0.0006112500000000, 0.0013690000000000, 0.0039182800000000 ] - [ 0.0018139000000000, 0.0004699200000000, -0.0009596300000000 ] - [ 0.0001659200000000, -0.0000956200000000, 0.0003833200000000 ] - [ 0.0010361900000000, 0.0006624400000000, -0.0004223200000000 ] - [ 0.0028622300000000, 0.0005354300000000, -0.0020642800000000 ] - [ 0.0039721800000000, -0.0090671700000000, 0.0085740400000000 ] - [ 0.0012291100000000, -0.0008133100000000, -0.0002986100000000 ] - [ -0.0002463400000000, 0.0006900800000000, 0.0002052600000000 ] - [ 0.0043916600000000, 0.0047562900000000, -0.0053974600000000 ] - [ 0.0011092900000000, -0.0024915500000000, 0.0027029800000000 ] - [ -0.0007017700000000, -0.0010458400000000, -0.0002057100000000 ] - [ -0.0000857600000000, 0.0003645400000000, 0.0006310200000000 ] - [ 0.0064847800000000, 0.0001244500000000, 0.0002310000000000 ] - [ -0.0017752400000000, 0.0002708200000000, 0.0002213100000000 ] - [ 0.0038412200000000, 0.0012138800000000, 0.0005679300000000 ] - [ -0.0017796400000000, -0.0008583200000000, 0.0002539200000000 ] - [ 0.0143648800000000, 0.0019945100000000, -0.0003391900000000 ] - [ -0.0101574500000000, 0.0014989000000000, 0.0007094100000000 ] - [ 0.0002788500000000, -0.0002015400000000, -0.0000869300000000 ] - [ -0.0000279100000000, -0.0004057400000000, -0.0000459400000000 ] - [ 0.0005452400000000, 0.0002036400000000, 0.0002474600000000 ] - [ 0.0013507900000000, 0.0001860000000000, -0.0009163100000000 ] - [ 0.0004728200000000, 0.0003218000000000, -0.0000237900000000 ] - [ 0.0008830900000000, 0.0002002400000000, -0.0004824500000000 ] - [ -0.0014036300000000, 0.0008516800000000, 0.0029777400000000 ] - [ -0.0013357400000000, 0.0008037400000000, -0.0029642800000000 ] - [ -0.0002920900000000, 0.0000951100000000, 0.0006005600000000 ] - [ -0.0001795500000000, 0.0001162400000000, -0.0004595900000000 ] - [ 0.0105850000000000, -0.0000039400000000, -0.0056702100000000 ] - [ -0.0031126300000000, 0.0003994400000000, -0.0015511300000000 ] - [ 0.0011585500000000, -0.0003153300000000, 0.0003762700000000 ] - [ -0.0009385700000000, -0.0000247800000000, -0.0001798800000000 ] - [ -0.0013309100000000, -0.0037858000000000, 0.0021002600000000 ] - [ -0.0032084800000000, 0.0024943700000000, -0.0016551900000000 ] - [ -0.0013310900000000, 0.0028812200000000, 0.0023581000000000 ] - [ -0.0033098800000000, -0.0043226200000000, -0.0018775900000000 ] - [ -0.0001831700000000, -0.0029019900000000, -0.0033280600000000 ] - [ -0.0026199300000000, 0.0019578200000000, 0.0019480700000000 ] - [ -0.0004061300000000, 0.0027089600000000, -0.0032980800000000 ] - [ -0.0026898000000000, -0.0034878400000000, 0.0019148800000000 ] - [ -0.0043380200000000, 0.0002806700000000, 0.0019924300000000 ] - [ 0.0315528000000000, -0.0009105300000000, 0.0202903200000000 ] - [ -0.0016148700000000, -0.0000745800000000, 0.0004895700000000 ] - [ 0.0018219000000000, -0.0003349200000000, -0.0006660700000000 ]- atom: 1 displacement: [ -0.0099999999140822, 0.0000000000000000, -0.0000013108611673 ] forces: - [ 0.0691444100000000, 0.0038418800000000, 0.0181634600000000 ] - [ -0.0032522700000000, 0.0001858100000000, -0.0005491400000000 ] - [ 0.0006187500000000, 0.0000093200000000, -0.0003443500000000 ] - [ -0.0006191700000000, 0.0000239600000000, -0.0002636900000000 ] - [ -0.0000913400000000, -0.0035959000000000, -0.0002715900000000 ] - [ -0.0011433700000000, 0.0011379000000000, 0.0007855400000000 ] - [ -0.0000929700000000, 0.0031416800000000, 0.0000281000000000 ] - [ -0.0011434100000000, -0.0008542800000000, 0.0007833200000000 ] - [ -0.0008982100000000, 0.0000567000000000, 0.0028850700000000 ] - [ 0.0012483200000000, 0.0000190500000000, -0.0022599100000000 ] - [ -0.0001065000000000, -0.0001577700000000, 0.0004878300000000 ] - [ 0.0002469400000000, -0.0001404600000000, 0.0000173000000000 ] - [ -0.0005823400000000, -0.0005574400000000, 0.0020171600000000 ] - [ -0.0002831600000000, -0.0002394100000000, -0.0029218500000000 ] - [ -0.0007829900000000, -0.0001367000000000, 0.0017934600000000 ] - [ -0.0002733900000000, -0.0002671400000000, -0.0024599100000000 ] - [ -0.0020962000000000, 0.0045807500000000, 0.0036509600000000 ] - [ -0.0013784600000000, -0.0011640500000000, -0.0022095000000000 ] - [ 0.0006607400000000, -0.0007380200000000, 0.0003356900000000 ] - [ -0.0002214700000000, 0.0008782200000000, -0.0003538600000000 ] - [ -0.0029402100000000, 0.0017656500000000, 0.0025230200000000 ] - [ -0.0099080600000000, -0.0076571400000000, -0.0127017000000000 ] - [ -0.0010698500000000, -0.0004724100000000, 0.0002998000000000 ] - [ 0.0001344900000000, 0.0010469000000000, -0.0001603600000000 ] - [ 0.0015195600000000, 0.0008555600000000, -0.0036182200000000 ] - [ -0.0020147700000000, 0.0000726600000000, 0.0005304100000000 ] - [ 0.0004859200000000, -0.0010459000000000, -0.0003891000000000 ] - [ -0.0007040500000000, -0.0000518000000000, 0.0001914700000000 ] - [ 0.0011892100000000, -0.0052522900000000, 0.0091490700000000 ] - [ -0.0014063800000000, -0.0003880700000000, -0.0004093600000000 ] - [ 0.0008157500000000, 0.0002506700000000, 0.0001656800000000 ] - [ -0.0009418000000000, -0.0013259900000000, -0.0002898800000000 ] - [ 0.0030546100000000, 0.0043312100000000, 0.0067843200000000 ] - [ -0.0025704700000000, 0.0006418400000000, -0.0000711900000000 ] - [ 0.0004219400000000, -0.0002904700000000, 0.0001794300000000 ] - [ -0.0016052700000000, 0.0008612800000000, -0.0000451400000000 ] - [ 0.0017367300000000, -0.0006579200000000, -0.0041146000000000 ] - [ -0.0007328200000000, 0.0002320700000000, 0.0007683100000000 ] - [ 0.0009281300000000, 0.0008003600000000, -0.0005673700000000 ] - [ 0.0000504900000000, 0.0000421100000000, 0.0002364400000000 ] - [ -0.0017860200000000, -0.0012574600000000, 0.0019163400000000 ] - [ -0.0028956500000000, 0.0082942100000000, -0.0087032300000000 ] - [ -0.0001343400000000, 0.0001072100000000, 0.0001172800000000 ] - [ 0.0013271400000000, -0.0014009900000000, -0.0003974300000000 ] - [ -0.0054707900000000, -0.0054286000000000, 0.0055428800000000 ] - [ -0.0022051800000000, 0.0018215000000000, -0.0025517800000000 ] - [ -0.0003915200000000, 0.0003396800000000, 0.0003899200000000 ] - [ -0.0010071000000000, -0.0010784700000000, -0.0004499700000000 ] - [ -0.0068871500000000, -0.0004929100000000, 0.0000782900000000 ] - [ 0.0013829000000000, -0.0006957100000000, 0.0000967200000000 ] - [ -0.0042454700000000, -0.0016669900000000, -0.0002543600000000 ] - [ 0.0013897700000000, 0.0004592200000000, 0.0000632700000000 ] - [ -0.0151854500000000, -0.0025914700000000, -0.0000529900000000 ] - [ 0.0105280300000000, -0.0019046000000000, -0.0010301200000000 ] - [ 0.0001168400000000, -0.0002086600000000, -0.0002354200000000 ] - [ 0.0004309500000000, -0.0000062500000000, -0.0002737300000000 ] - [ -0.0001479700000000, 0.0002069800000000, -0.0005726600000000 ] - [ -0.0009452300000000, 0.0002213200000000, 0.0006122900000000 ] - [ -0.0000747100000000, 0.0000911800000000, -0.0003017000000000 ] - [ -0.0004703800000000, 0.0002201900000000, 0.0001795500000000 ] - [ 0.0009922500000000, -0.0004392900000000, -0.0026504000000000 ] - [ 0.0009333600000000, -0.0003889600000000, 0.0032901300000000 ] - [ -0.0001071600000000, 0.0003187500000000, -0.0002811600000000 ] - [ -0.0002199400000000, 0.0002973600000000, 0.0007804900000000 ] - [ -0.0106624800000000, -0.0000013200000000, 0.0056770700000000 ] - [ 0.0031453100000000, -0.0004045500000000, 0.0015913600000000 ] - [ -0.0011637600000000, 0.0003195100000000, -0.0003803400000000 ] - [ 0.0009437600000000, 0.0000270800000000, 0.0001844900000000 ] - [ 0.0013014200000000, 0.0037812600000000, -0.0021301100000000 ] - [ 0.0032228500000000, -0.0024966900000000, 0.0016566400000000 ] - [ 0.0012834500000000, -0.0028792700000000, -0.0023866900000000 ] - [ 0.0033153600000000, 0.0043151300000000, 0.0018777200000000 ] - [ 0.0001594400000000, 0.0029209500000000, 0.0033528000000000 ] - [ 0.0026290300000000, -0.0019583600000000, -0.0019442100000000 ] - [ 0.0003773900000000, -0.0027293000000000, 0.0033130800000000 ] - [ 0.0026993100000000, 0.0034826000000000, -0.0019115100000000 ] - [ 0.0043574500000000, -0.0002807500000000, -0.0020471600000000 ] - [ -0.0317253000000000, 0.0008873000000000, -0.0201174500000000 ] - [ 0.0016142500000000, 0.0000759100000000, -0.0004921300000000 ] - [ -0.0018217000000000, 0.0003408400000000, 0.0006691100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0037511800000000, -0.0486758300000000, 0.0042836900000000 ] - [ -0.0001267800000000, -0.0007747700000000, -0.0004510500000000 ] - [ 0.0000447600000000, 0.0029868600000000, -0.0004278600000000 ] - [ 0.0000323200000000, 0.0009477900000000, -0.0003035800000000 ] - [ 0.0030581400000000, 0.0026026100000000, 0.0014106600000000 ] - [ -0.0009118100000000, 0.0005202300000000, 0.0007488200000000 ] - [ -0.0036575300000000, 0.0026141500000000, -0.0007896800000000 ] - [ 0.0010872100000000, 0.0005134300000000, 0.0002076700000000 ] - [ -0.0001156400000000, -0.0008882300000000, 0.0009755500000000 ] - [ -0.0000776900000000, -0.0025852600000000, -0.0001407200000000 ] - [ 0.0001003900000000, 0.0008977200000000, 0.0001389200000000 ] - [ 0.0000822200000000, 0.0011573400000000, 0.0006233200000000 ] - [ -0.0005000200000000, 0.0000436700000000, -0.0002101500000000 ] - [ -0.0001849300000000, -0.0000692100000000, 0.0000813200000000 ] - [ -0.0000816400000000, 0.0009895600000000, -0.0003807800000000 ] - [ -0.0002096300000000, 0.0006282800000000, -0.0010402200000000 ] - [ -0.0042131600000000, 0.0025947100000000, 0.0037830300000000 ] - [ 0.0012384300000000, -0.0004717400000000, 0.0001464300000000 ] - [ 0.0016174400000000, 0.0024194200000000, -0.0020296700000000 ] - [ -0.0005569000000000, 0.0011534800000000, -0.0002122300000000 ] - [ -0.0011013600000000, -0.0015639700000000, -0.0003715900000000 ] - [ 0.0075033900000000, -0.0014222700000000, 0.0068696100000000 ] - [ 0.0004272000000000, 0.0018329900000000, 0.0000462500000000 ] - [ -0.0000920400000000, 0.0026699400000000, -0.0002211300000000 ] - [ -0.0013293600000000, -0.0006184000000000, -0.0047751400000000 ] - [ 0.0006804200000000, -0.0012186600000000, 0.0003458300000000 ] - [ -0.0006606200000000, 0.0014493300000000, 0.0004690300000000 ] - [ -0.0006587900000000, 0.0007345400000000, -0.0001457600000000 ] - [ 0.0049167200000000, 0.0005048300000000, -0.0096985600000000 ] - [ -0.0004018400000000, -0.0015207900000000, -0.0000013000000000 ] - [ 0.0002560600000000, 0.0015985900000000, 0.0003615600000000 ] - [ 0.0008505600000000, 0.0009301500000000, 0.0000730100000000 ] - [ -0.0042359100000000, 0.0023989000000000, 0.0126365100000000 ] - [ 0.0004117000000000, -0.0006789500000000, 0.0000426800000000 ] - [ -0.0008973000000000, 0.0024650400000000, -0.0002387800000000 ] - [ -0.0014893700000000, 0.0019049300000000, 0.0000361200000000 ] - [ 0.0022001900000000, -0.0000703000000000, 0.0037478100000000 ] - [ -0.0004713200000000, -0.0008028600000000, -0.0002548800000000 ] - [ 0.0007774400000000, 0.0019603900000000, -0.0006636100000000 ] - [ 0.0011675800000000, 0.0013616100000000, -0.0000974900000000 ] - [ 0.0014696200000000, -0.0011346500000000, 0.0000071400000000 ] - [ -0.0087960700000000, 0.0040245200000000, -0.0097534600000000 ] - [ -0.0003466700000000, 0.0008851400000000, -0.0000758200000000 ] - [ 0.0015233500000000, 0.0026048600000000, 0.0019222700000000 ] - [ 0.0025854200000000, -0.0011808600000000, -0.0032197900000000 ] - [ -0.0016228600000000, -0.0022108000000000, 0.0003264500000000 ] - [ -0.0004139200000000, 0.0016711600000000, 0.0002689400000000 ] - [ 0.0002191300000000, 0.0010831500000000, 0.0002786700000000 ] - [ -0.0013548400000000, 0.0036287400000000, 0.0008483000000000 ] - [ -0.0000397400000000, 0.0000901600000000, 0.0000470400000000 ] - [ 0.0010236300000000, -0.0107080600000000, -0.0003955700000000 ] - [ -0.0004355200000000, -0.0005639800000000, 0.0001828400000000 ] - [ 0.0009804000000000, 0.0065457100000000, -0.0002906400000000 ] - [ 0.0013913900000000, 0.0039657300000000, -0.0001046400000000 ] - [ 0.0005583400000000, -0.0023628000000000, -0.0001704000000000 ] - [ -0.0000736200000000, -0.0019192900000000, -0.0001512600000000 ] - [ 0.0000833900000000, -0.0001749600000000, -0.0009316100000000 ] - [ 0.0002792100000000, -0.0007774400000000, 0.0014345000000000 ] - [ 0.0001343300000000, -0.0001200800000000, 0.0007528400000000 ] - [ -0.0003644100000000, -0.0008000900000000, -0.0016243200000000 ] - [ -0.0001370600000000, 0.0035747900000000, 0.0005066700000000 ] - [ -0.0003526100000000, 0.0028195300000000, -0.0002082800000000 ] - [ -0.0000982600000000, -0.0013743400000000, 0.0001994200000000 ] - [ -0.0002091300000000, -0.0012622600000000, 0.0001374600000000 ] - [ 0.0003087700000000, 0.0108309000000000, 0.0008718700000000 ] - [ -0.0000119600000000, 0.0024011900000000, -0.0001202900000000 ] - [ 0.0000954000000000, -0.0036638900000000, 0.0003340900000000 ] - [ -0.0001234100000000, -0.0020336500000000, -0.0001881000000000 ] - [ -0.0027953900000000, -0.0034209300000000, 0.0006443500000000 ] - [ 0.0034471800000000, -0.0025688300000000, 0.0006776900000000 ] - [ 0.0044406800000000, -0.0022127900000000, -0.0009975800000000 ] - [ -0.0027716500000000, -0.0017163400000000, -0.0008929700000000 ] - [ -0.0019541300000000, -0.0020042300000000, -0.0017168500000000 ] - [ 0.0027543000000000, -0.0022466300000000, -0.0000323600000000 ] - [ 0.0030507900000000, -0.0008344700000000, 0.0021694500000000 ] - [ -0.0024246700000000, -0.0009737500000000, 0.0003821000000000 ] - [ -0.0001846600000000, 0.0029891100000000, -0.0000189100000000 ] - [ -0.0008240500000000, 0.0281853400000000, -0.0054064100000000 ] - [ -0.0001179900000000, -0.0026162400000000, 0.0000349700000000 ] - [ 0.0003799500000000, -0.0049378900000000, -0.0003014500000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0034832300000000, 0.0481520900000000, -0.0049556300000000 ] - [ -0.0000305200000000, 0.0010430300000000, -0.0003262700000000 ] - [ -0.0002057000000000, -0.0027121600000000, -0.0003466300000000 ] - [ -0.0001877600000000, -0.0006772600000000, -0.0004714400000000 ] - [ -0.0029325600000000, -0.0023409100000000, -0.0006379700000000 ] - [ 0.0010699300000000, -0.0002450400000000, 0.0000302500000000 ] - [ 0.0037717800000000, -0.0023293500000000, 0.0015596400000000 ] - [ -0.0009243600000000, -0.0002518300000000, 0.0005738200000000 ] - [ 0.0002639200000000, 0.0006231300000000, -0.0001589100000000 ] - [ 0.0002261600000000, 0.0023196300000000, 0.0008850700000000 ] - [ 0.0000548100000000, -0.0011662500000000, 0.0006331000000000 ] - [ 0.0000727800000000, -0.0014245400000000, 0.0001608900000000 ] - [ 0.0003442500000000, -0.0003212400000000, -0.0005702700000000 ] - [ 0.0000288400000000, -0.0002072800000000, -0.0008608100000000 ] - [ -0.0000745400000000, -0.0012542000000000, -0.0004030800000000 ] - [ 0.0000533600000000, -0.0008923500000000, 0.0002652200000000 ] - [ 0.0047433000000000, -0.0020201800000000, -0.0038126300000000 ] - [ -0.0007219300000000, 0.0010453200000000, -0.0001482100000000 ] - [ -0.0010746600000000, -0.0018490500000000, 0.0019909500000000 ] - [ 0.0010659200000000, -0.0005905100000000, 0.0002037600000000 ] - [ 0.0005875500000000, 0.0021186300000000, 0.0003753600000000 ] - [ -0.0080026800000000, 0.0019373200000000, -0.0068551400000000 ] - [ -0.0009411300000000, -0.0012633600000000, -0.0000402700000000 ] - [ -0.0004167500000000, -0.0020980200000000, 0.0002311200000000 ] - [ 0.0008265100000000, 0.0000211000000000, 0.0047700000000000 ] - [ -0.0011941700000000, 0.0006490600000000, -0.0003415300000000 ] - [ 0.0001419900000000, -0.0020072300000000, -0.0004709000000000 ] - [ 0.0001439100000000, -0.0012941800000000, 0.0001501000000000 ] - [ -0.0044313500000000, -0.0010357800000000, 0.0097441500000000 ] - [ 0.0009201200000000, 0.0009612900000000, -0.0000016700000000 ] - [ 0.0002515300000000, -0.0021671100000000, -0.0003585000000000 ] - [ -0.0003389200000000, -0.0015005000000000, -0.0000776600000000 ] - [ 0.0031199100000000, -0.0017194000000000, -0.0123640300000000 ] - [ -0.0015009600000000, 0.0013791000000000, 0.0001418700000000 ] - [ -0.0001979500000000, -0.0017530800000000, 0.0004289600000000 ] - [ 0.0003986500000000, -0.0011957600000000, 0.0001483200000000 ] - [ -0.0010985900000000, 0.0008001600000000, -0.0039306300000000 ] - [ 0.0015645100000000, 0.0015123200000000, 0.0000704100000000 ] - [ 0.0003083500000000, -0.0012573900000000, 0.0004715300000000 ] - [ -0.0000723900000000, -0.0006577100000000, -0.0000875600000000 ] - [ -0.0003787800000000, 0.0004374000000000, -0.0001905100000000 ] - [ 0.0099779700000000, -0.0047523000000000, 0.0096591100000000 ] - [ 0.0014354900000000, -0.0015930000000000, -0.0001062400000000 ] - [ -0.0004133900000000, -0.0032998400000000, -0.0020742500000000 ] - [ -0.0036879700000000, 0.0004361400000000, 0.0033931000000000 ] - [ 0.0005311600000000, 0.0014948200000000, -0.0001433500000000 ] - [ -0.0006705300000000, -0.0023709500000000, -0.0000902000000000 ] - [ -0.0013132400000000, -0.0017863700000000, -0.0000978400000000 ] - [ 0.0010790500000000, -0.0033265000000000, -0.0005456200000000 ] - [ -0.0003569400000000, -0.0004968600000000, 0.0002701500000000 ] - [ -0.0014353100000000, 0.0103232300000000, 0.0007188200000000 ] - [ 0.0000366500000000, 0.0001461900000000, 0.0001356700000000 ] - [ -0.0005511100000000, -0.0069348500000000, -0.0000316500000000 ] - [ -0.0009612800000000, -0.0043878700000000, -0.0002187000000000 ] - [ -0.0001505400000000, 0.0019452500000000, -0.0001494700000000 ] - [ 0.0004630300000000, 0.0015023200000000, -0.0001687900000000 ] - [ 0.0003156500000000, 0.0005787200000000, 0.0006132500000000 ] - [ 0.0001210800000000, 0.0011819200000000, -0.0017521400000000 ] - [ 0.0002675000000000, 0.0005426700000000, -0.0010673000000000 ] - [ 0.0007657100000000, 0.0012238100000000, 0.0013061700000000 ] - [ -0.0002636300000000, -0.0031584500000000, -0.0001790200000000 ] - [ -0.0000478000000000, -0.0024075900000000, 0.0005285300000000 ] - [ -0.0003004400000000, 0.0017844100000000, 0.0001211600000000 ] - [ -0.0001920100000000, 0.0016733100000000, 0.0001811600000000 ] - [ -0.0003134900000000, -0.0108225400000000, -0.0007674400000000 ] - [ 0.0000088400000000, -0.0023985500000000, 0.0001198700000000 ] - [ -0.0000927100000000, 0.0036499200000000, -0.0003148500000000 ] - [ 0.0001240500000000, 0.0020309200000000, 0.0001857900000000 ] - [ 0.0027947800000000, 0.0033980400000000, -0.0006561000000000 ] - [ -0.0034490200000000, 0.0025575800000000, -0.0006815400000000 ] - [ -0.0044383900000000, 0.0022318100000000, 0.0009762300000000 ] - [ 0.0027677800000000, 0.0017448500000000, 0.0008846300000000 ] - [ 0.0019571200000000, 0.0019790100000000, 0.0017318000000000 ] - [ -0.0027581900000000, 0.0022347800000000, 0.0000346500000000 ] - [ -0.0030456100000000, 0.0008555600000000, -0.0021392900000000 ] - [ 0.0024115100000000, 0.0010047300000000, -0.0003741600000000 ] - [ 0.0001762200000000, -0.0029870300000000, 0.0000084800000000 ] - [ 0.0007471000000000, -0.0281025700000000, 0.0050180500000000 ] - [ 0.0001196600000000, 0.0026149400000000, -0.0000330800000000 ] - [ -0.0003743500000000, 0.0049224300000000, 0.0002801300000000 ]- atom: 1 displacement: [ -0.0057377720144448, 0.0000000000000000, 0.0081901143038576 ] forces: - [ 0.0233846000000000, 0.0062051100000000, -0.1678104300000000 ] - [ -0.0017628100000000, 0.0001112500000000, -0.0001230200000000 ] - [ 0.0002863300000000, 0.0000291000000000, -0.0014372000000000 ] - [ -0.0004906100000000, 0.0001397000000000, -0.0005902000000000 ] - [ 0.0002871600000000, -0.0010240100000000, -0.0028235000000000 ] - [ -0.0009441200000000, 0.0008599100000000, -0.0010119100000000 ] - [ 0.0005342400000000, 0.0010032000000000, -0.0026503900000000 ] - [ -0.0009470500000000, -0.0007250900000000, -0.0010114100000000 ] - [ -0.0024832700000000, 0.0004347300000000, 0.0177807200000000 ] - [ 0.0029048500000000, -0.0004667600000000, 0.0063637400000000 ] - [ -0.0001097000000000, -0.0003497100000000, 0.0012473000000000 ] - [ 0.0004796600000000, 0.0000522100000000, 0.0006273300000000 ] - [ -0.0023443300000000, -0.0005160300000000, 0.0035441500000000 ] - [ 0.0018722300000000, -0.0005824100000000, 0.0007705900000000 ] - [ -0.0022699800000000, -0.0001527200000000, 0.0031658000000000 ] - [ 0.0014982800000000, 0.0003243200000000, 0.0007295200000000 ] - [ -0.0083745900000000, 0.0103881100000000, 0.0025215700000000 ] - [ 0.0009891900000000, -0.0006192100000000, -0.0010504800000000 ] - [ 0.0003127600000000, -0.0012881900000000, -0.0000226700000000 ] - [ 0.0004860600000000, 0.0003682200000000, 0.0000420600000000 ] - [ -0.0039737900000000, -0.0005918800000000, 0.0018778400000000 ] - [ 0.0058620000000000, 0.0022970000000000, -0.0033031400000000 ] - [ -0.0014865200000000, -0.0007959500000000, 0.0000747400000000 ] - [ 0.0001661900000000, 0.0000064900000000, -0.0003188900000000 ] - [ 0.0070848500000000, -0.0086215300000000, 0.0044530600000000 ] - [ -0.0028434700000000, -0.0000108600000000, 0.0015240500000000 ] - [ 0.0003039800000000, 0.0005826100000000, -0.0003205600000000 ] - [ -0.0009137500000000, -0.0002399100000000, 0.0005033100000000 ] - [ -0.0078250700000000, -0.0125865000000000, 0.0151092400000000 ] - [ 0.0015790700000000, 0.0006127700000000, 0.0009334700000000 ] - [ 0.0003870800000000, 0.0010229900000000, -0.0001346900000000 ] - [ 0.0004339200000000, -0.0002162400000000, 0.0001341800000000 ] - [ -0.0050092800000000, 0.0141382000000000, 0.0153673100000000 ] - [ 0.0003302800000000, -0.0004172800000000, 0.0013112700000000 ] - [ 0.0000407700000000, -0.0010441900000000, -0.0001029800000000 ] - [ -0.0001200300000000, 0.0002959300000000, 0.0004652400000000 ] - [ 0.0085903200000000, 0.0066781600000000, 0.0024836700000000 ] - [ -0.0015693500000000, -0.0000602400000000, 0.0014913900000000 ] - [ 0.0011254200000000, -0.0007732300000000, -0.0003349700000000 ] - [ -0.0001311700000000, 0.0001313300000000, 0.0003822100000000 ] - [ -0.0024124400000000, 0.0007161900000000, 0.0016928500000000 ] - [ 0.0071810300000000, -0.0041524400000000, -0.0020316000000000 ] - [ -0.0007164800000000, 0.0002981100000000, 0.0000388000000000 ] - [ 0.0007654700000000, -0.0004023800000000, -0.0010976300000000 ] - [ -0.0125076200000000, -0.0098394200000000, 0.0043914300000000 ] - [ 0.0004957900000000, 0.0010803100000000, -0.0012763400000000 ] - [ -0.0007951400000000, 0.0010449600000000, 0.0001752200000000 ] - [ -0.0004255900000000, -0.0005597900000000, -0.0001719100000000 ] - [ -0.0034787300000000, 0.0012460200000000, 0.0076899900000000 ] - [ 0.0005517400000000, -0.0001816000000000, 0.0002429800000000 ] - [ -0.0020368100000000, -0.0020941600000000, 0.0046588800000000 ] - [ 0.0004875700000000, -0.0001978800000000, 0.0001405900000000 ] - [ -0.0094362800000000, -0.0016386500000000, 0.0064597200000000 ] - [ 0.0069344000000000, -0.0011491600000000, 0.0037524400000000 ] - [ 0.0000312100000000, -0.0001427500000000, 0.0004357800000000 ] - [ 0.0004388100000000, -0.0000460400000000, 0.0002877400000000 ] - [ 0.0002480300000000, -0.0020864500000000, -0.0022154000000000 ] - [ -0.0011564100000000, 0.0020663700000000, -0.0023940200000000 ] - [ 0.0007950800000000, 0.0020761500000000, -0.0020357800000000 ] - [ -0.0014511700000000, -0.0018111700000000, -0.0025331800000000 ] - [ 0.0055786500000000, -0.0006451200000000, -0.0054884800000000 ] - [ -0.0037178000000000, 0.0003539800000000, -0.0018451400000000 ] - [ 0.0003595200000000, 0.0002239400000000, -0.0006185200000000 ] - [ -0.0006919100000000, 0.0002870100000000, -0.0001182300000000 ] - [ -0.0083683200000000, 0.0005137100000000, 0.0308271300000000 ] - [ 0.0013684600000000, -0.0004349000000000, -0.0018734900000000 ] - [ -0.0003361600000000, 0.0002671800000000, 0.0000403000000000 ] - [ 0.0002908000000000, -0.0000202900000000, -0.0003390300000000 ] - [ 0.0057486900000000, 0.0066796000000000, 0.0007629600000000 ] - [ -0.0026719900000000, 0.0007316600000000, 0.0000466000000000 ] - [ 0.0070603500000000, -0.0051030500000000, 0.0007280600000000 ] - [ -0.0018535300000000, -0.0012143800000000, 0.0001489200000000 ] - [ -0.0042839100000000, -0.0034104800000000, 0.0026107800000000 ] - [ 0.0063467400000000, -0.0038020300000000, -0.0021052200000000 ] - [ -0.0059320800000000, 0.0030043500000000, 0.0024043500000000 ] - [ 0.0054856700000000, 0.0061112100000000, -0.0024148000000000 ] - [ 0.0008073200000000, 0.0005391700000000, -0.0065903900000000 ] - [ -0.0035780200000000, -0.0032797900000000, 0.0673297100000000 ] - [ 0.0009695200000000, 0.0000737300000000, -0.0006947800000000 ] - [ -0.0014347700000000, 0.0002988700000000, 0.0011213800000000 ]- atom: 1 displacement: [ 0.0057377720144448, 0.0000000000000000, -0.0081901143038576 ] forces: - [ -0.0247400500000000, -0.0055100400000000, 0.1663600900000000 ] - [ 0.0016078300000000, 0.0001585200000000, -0.0006559700000000 ] - [ -0.0004407600000000, 0.0002391000000000, 0.0006616500000000 ] - [ 0.0003331700000000, 0.0001286500000000, -0.0001867100000000 ] - [ -0.0001068500000000, 0.0013146300000000, 0.0036072500000000 ] - [ 0.0011027800000000, -0.0005939900000000, 0.0018128900000000 ] - [ -0.0003496200000000, -0.0007563100000000, 0.0034370700000000 ] - [ 0.0011019400000000, 0.0010005600000000, 0.0018148400000000 ] - [ 0.0026711900000000, -0.0007122400000000, -0.0172153200000000 ] - [ -0.0027431300000000, 0.0001992700000000, -0.0056314000000000 ] - [ 0.0002627100000000, 0.0000810000000000, -0.0004701900000000 ] - [ -0.0003202100000000, -0.0003212500000000, 0.0001461800000000 ] - [ 0.0021887000000000, 0.0002631900000000, -0.0043385000000000 ] - [ -0.0020374100000000, 0.0003118100000000, -0.0015691000000000 ] - [ 0.0021173100000000, -0.0001305800000000, -0.0039527700000000 ] - [ -0.0016617100000000, -0.0005941000000000, -0.0015250500000000 ] - [ 0.0089654200000000, -0.0099370400000000, -0.0025149000000000 ] - [ -0.0004800400000000, 0.0011802800000000, 0.0010480400000000 ] - [ 0.0001831900000000, 0.0018620900000000, 0.0000389600000000 ] - [ 0.0000343800000000, 0.0001943300000000, -0.0000436800000000 ] - [ 0.0034753000000000, 0.0011656500000000, -0.0019013700000000 ] - [ -0.0064560800000000, -0.0017801600000000, 0.0031828500000000 ] - [ 0.0009683600000000, 0.0013545000000000, -0.0000733600000000 ] - [ -0.0006832800000000, 0.0005643900000000, 0.0003222600000000 ] - [ -0.0076796200000000, 0.0081350200000000, -0.0044355300000000 ] - [ 0.0023534000000000, -0.0005547500000000, -0.0015186200000000 ] - [ -0.0008205700000000, -0.0011537700000000, 0.0003305800000000 ] - [ 0.0004044200000000, -0.0003285000000000, -0.0004980700000000 ] - [ 0.0082285500000000, 0.0118209100000000, -0.0149091000000000 ] - [ -0.0010960200000000, -0.0011891200000000, -0.0009478800000000 ] - [ 0.0001340800000000, -0.0015818600000000, 0.0001236500000000 ] - [ 0.0000674800000000, -0.0003562800000000, -0.0001397800000000 ] - [ 0.0038824100000000, -0.0132137800000000, -0.0149969100000000 ] - [ -0.0014487600000000, 0.0011381000000000, -0.0011384400000000 ] - [ -0.0011196200000000, 0.0017443200000000, 0.0002815200000000 ] - [ -0.0009832100000000, 0.0004131400000000, -0.0002844000000000 ] - [ -0.0075747800000000, -0.0060268300000000, -0.0026471700000000 ] - [ 0.0026759400000000, 0.0007667200000000, -0.0016708000000000 ] - [ -0.0000372500000000, 0.0014852000000000, 0.0001554100000000 ] - [ 0.0012231200000000, 0.0005782800000000, -0.0005625500000000 ] - [ 0.0035125300000000, -0.0014317100000000, -0.0019054700000000 ] - [ -0.0061403200000000, 0.0035100500000000, 0.0017320000000000 ] - [ 0.0018038400000000, -0.0010001300000000, -0.0002256800000000 ] - [ 0.0003230000000000, -0.0003198600000000, 0.0008996300000000 ] - [ 0.0115531000000000, 0.0092577600000000, -0.0042188500000000 ] - [ -0.0015820500000000, -0.0017877100000000, 0.0014690500000000 ] - [ -0.0003010800000000, -0.0017670600000000, 0.0000157200000000 ] - [ -0.0006630100000000, -0.0001452700000000, 0.0003574600000000 ] - [ 0.0031034700000000, -0.0016005900000000, -0.0074074800000000 ] - [ -0.0009544100000000, -0.0002332900000000, 0.0000761400000000 ] - [ 0.0016516000000000, 0.0016111800000000, -0.0043725800000000 ] - [ -0.0008886000000000, -0.0002120300000000, 0.0001793300000000 ] - [ 0.0094944000000000, 0.0011720000000000, -0.0068466000000000 ] - [ -0.0064955000000000, 0.0007312700000000, -0.0041353400000000 ] - [ 0.0003637500000000, -0.0002673900000000, -0.0007535200000000 ] - [ -0.0000349000000000, -0.0003648200000000, -0.0006140600000000 ] - [ 0.0001622000000000, 0.0025278200000000, 0.0019114600000000 ] - [ 0.0015346800000000, -0.0016556100000000, 0.0020872400000000 ] - [ -0.0003904300000000, -0.0016832900000000, 0.0017259900000000 ] - [ 0.0018361500000000, 0.0022237400000000, 0.0022221300000000 ] - [ -0.0059980400000000, 0.0010537000000000, 0.0058150400000000 ] - [ 0.0033521900000000, 0.0000520000000000, 0.0021923500000000 ] - [ -0.0007603100000000, 0.0001912500000000, 0.0009389700000000 ] - [ 0.0002950000000000, 0.0001265300000000, 0.0004407400000000 ] - [ 0.0087258100000000, -0.0006672700000000, -0.0334634900000000 ] - [ -0.0013846700000000, 0.0004349800000000, 0.0018752500000000 ] - [ 0.0003415800000000, -0.0002618500000000, -0.0000501400000000 ] - [ -0.0002970800000000, 0.0000218500000000, 0.0003397100000000 ] - [ -0.0057510300000000, -0.0066589300000000, -0.0007320500000000 ] - [ 0.0027241800000000, -0.0007548400000000, -0.0000419200000000 ] - [ -0.0070633100000000, 0.0050901900000000, -0.0006939900000000 ] - [ 0.0019015900000000, 0.0012525800000000, -0.0001417300000000 ] - [ 0.0042946200000000, 0.0034309600000000, -0.0026282000000000 ] - [ -0.0063882000000000, 0.0038363600000000, 0.0020944700000000 ] - [ 0.0059502200000000, -0.0030150100000000, -0.0024313400000000 ] - [ -0.0055094500000000, -0.0061729700000000, 0.0024019000000000 ] - [ -0.0007837700000000, -0.0005460600000000, 0.0066483000000000 ] - [ 0.0048026300000000, 0.0030276700000000, -0.0638428800000000 ] - [ -0.0009605400000000, -0.0000732300000000, 0.0006947300000000 ] - [ 0.0014174700000000, -0.0002920400000000, -0.0011079600000000 ]- atom: 17 displacement: [ 0.0099999999140822, 0.0000000000000000, 0.0000013108611673 ] forces: - [ 0.0022770100000000, -0.0043308200000000, -0.0093100100000000 ] - [ 0.0015456000000000, 0.0011167800000000, 0.0016572700000000 ] - [ -0.0004838900000000, 0.0014801300000000, -0.0005977400000000 ] - [ 0.0003983000000000, -0.0006778900000000, 0.0002220200000000 ] - [ 0.0027572100000000, 0.0009748600000000, -0.0022730300000000 ] - [ 0.0098287200000000, -0.0076684200000000, 0.0148109400000000 ] - [ 0.0008930900000000, -0.0005472100000000, -0.0005343000000000 ] - [ -0.0003177500000000, -0.0000278000000000, 0.0006291600000000 ] - [ -0.0016648400000000, -0.0012251100000000, 0.0081797000000000 ] - [ 0.0018372400000000, 0.0008043500000000, -0.0015634000000000 ] - [ -0.0006598800000000, -0.0005350800000000, 0.0005601700000000 ] - [ 0.0005224500000000, -0.0005362700000000, -0.0001047300000000 ] - [ -0.0006375500000000, -0.0001374900000000, -0.0006199200000000 ] - [ 0.0011188300000000, -0.0007271500000000, 0.0006691400000000 ] - [ -0.0010204700000000, -0.0048055800000000, -0.0108349400000000 ] - [ 0.0015811800000000, 0.0005227000000000, 0.0024041300000000 ] - [ -0.1482326300000000, 0.0852643500000000, 0.0166005600000000 ] - [ 0.0048130700000000, -0.0001703700000000, -0.0001156200000000 ] - [ -0.0005674400000000, -0.0004871400000000, 0.0000748100000000 ] - [ 0.0012297600000000, -0.0003798900000000, -0.0000452800000000 ] - [ -0.0002194900000000, 0.0000341200000000, 0.0004604600000000 ] - [ -0.0018539700000000, 0.0004743200000000, 0.0001067300000000 ] - [ -0.0002172900000000, -0.0002825400000000, -0.0005916500000000 ] - [ -0.0018554800000000, -0.0000150000000000, -0.0000710000000000 ] - [ 0.0082943800000000, -0.0098748600000000, 0.0008714000000000 ] - [ -0.0009315500000000, 0.0015597500000000, -0.0001129700000000 ] - [ 0.0014389300000000, 0.0033121600000000, 0.0007026700000000 ] - [ 0.0044714000000000, -0.0054589800000000, -0.0013166800000000 ] - [ 0.0013047000000000, 0.0008972500000000, -0.0023879500000000 ] - [ 0.0014537800000000, 0.0006876100000000, 0.0026549700000000 ] - [ 0.0004170900000000, -0.0006518000000000, -0.0005366000000000 ] - [ -0.0000201400000000, -0.0007601100000000, 0.0004048700000000 ] - [ -0.0001773200000000, -0.0000567400000000, -0.0015521000000000 ] - [ -0.0001469300000000, 0.0002046300000000, 0.0013965000000000 ] - [ 0.0005418900000000, 0.0003173900000000, -0.0020151000000000 ] - [ 0.0005066300000000, 0.0005207600000000, 0.0024743900000000 ] - [ 0.0135252800000000, 0.0014546600000000, 0.0026767600000000 ] - [ 0.0226815200000000, 0.0051183900000000, -0.0061085200000000 ] - [ 0.0000883900000000, -0.0014470300000000, -0.0000411400000000 ] - [ 0.0004276500000000, -0.0002653400000000, -0.0000861100000000 ] - [ 0.0003779700000000, 0.0007020000000000, 0.0007333800000000 ] - [ -0.0021640300000000, 0.0002226200000000, -0.0016172600000000 ] - [ 0.0008659400000000, -0.0009319800000000, 0.0000485500000000 ] - [ 0.0003903900000000, -0.0007666100000000, -0.0002844200000000 ] - [ -0.0065913900000000, -0.0011454700000000, -0.0005999500000000 ] - [ 0.0029496500000000, 0.0011838900000000, 0.0000040500000000 ] - [ -0.0070543600000000, -0.0052848200000000, 0.0003781800000000 ] - [ 0.0011976100000000, -0.0001865300000000, -0.0000097500000000 ] - [ 0.0008740400000000, 0.0015507400000000, 0.0009942500000000 ] - [ -0.0007376100000000, -0.0003826900000000, -0.0001699200000000 ] - [ 0.0068183900000000, -0.0002217500000000, -0.0010675800000000 ] - [ -0.0043545000000000, 0.0002653000000000, -0.0008707800000000 ] - [ -0.0026893300000000, -0.0000009900000000, 0.0013121700000000 ] - [ 0.0054120400000000, -0.0044171300000000, -0.0031115500000000 ] - [ -0.0006366900000000, -0.0001168500000000, 0.0003374800000000 ] - [ 0.0005376200000000, 0.0018745400000000, -0.0012095200000000 ] - [ 0.0022583400000000, -0.0040843400000000, -0.0071971900000000 ] - [ -0.0026126700000000, 0.0013351800000000, 0.0024107700000000 ] - [ 0.0010006100000000, 0.0015152900000000, -0.0010572100000000 ] - [ -0.0002470300000000, 0.0002087200000000, 0.0002776100000000 ] - [ 0.0020461200000000, -0.0039001300000000, 0.0043514800000000 ] - [ -0.0023396300000000, 0.0007023400000000, -0.0018633500000000 ] - [ -0.0004358700000000, 0.0023234200000000, 0.0011205900000000 ] - [ -0.0006911000000000, 0.0001888200000000, -0.0004970800000000 ] - [ 0.0198386400000000, -0.0117857600000000, 0.0015387100000000 ] - [ -0.0082298500000000, -0.0053955500000000, -0.0012591700000000 ] - [ 0.0042519500000000, -0.0002035700000000, 0.0000186900000000 ] - [ -0.0021848000000000, 0.0019863300000000, 0.0000086900000000 ] - [ -0.0016423600000000, -0.0009085400000000, 0.0058568400000000 ] - [ 0.0025918900000000, 0.0000781500000000, -0.0081556900000000 ] - [ -0.0003717800000000, 0.0005729100000000, 0.0008672400000000 ] - [ 0.0001637500000000, 0.0003278000000000, -0.0010852100000000 ] - [ -0.0084756200000000, -0.0048329900000000, 0.0005715900000000 ] - [ 0.0771237500000000, -0.0370450900000000, -0.0104733400000000 ] - [ -0.0047113200000000, 0.0023987400000000, 0.0010766700000000 ] - [ 0.0021770300000000, 0.0008673900000000, -0.0002078700000000 ] - [ -0.0017083300000000, -0.0007856200000000, -0.0057174300000000 ] - [ 0.0014852000000000, -0.0007669500000000, 0.0072866900000000 ] - [ 0.0002811800000000, 0.0010572300000000, -0.0009495000000000 ] - [ 0.0002886600000000, 0.0001263900000000, 0.0014722800000000 ]- atom: 17 displacement: [ -0.0099999999140822, 0.0000000000000000, -0.0000013108611673 ] forces: - [ -0.0024171500000000, 0.0046243400000000, 0.0085714900000000 ] - [ -0.0017135500000000, -0.0008437600000000, -0.0024198800000000 ] - [ 0.0003306400000000, -0.0012113400000000, -0.0001853300000000 ] - [ -0.0005566300000000, 0.0009445800000000, -0.0009985100000000 ] - [ -0.0025974100000000, -0.0007143000000000, 0.0030705100000000 ] - [ -0.0095739700000000, 0.0078408300000000, -0.0138225800000000 ] - [ -0.0007354300000000, 0.0008209900000000, 0.0013227500000000 ] - [ 0.0004681300000000, 0.0002966300000000, 0.0001428900000000 ] - [ 0.0018555000000000, 0.0009319400000000, -0.0073815800000000 ] - [ -0.0016744200000000, -0.0010702800000000, 0.0023218300000000 ] - [ 0.0008210900000000, 0.0002679100000000, 0.0002254500000000 ] - [ -0.0003676900000000, 0.0002664700000000, 0.0008810500000000 ] - [ 0.0004772200000000, -0.0001326100000000, -0.0001481700000000 ] - [ -0.0012796100000000, 0.0004627000000000, -0.0014588300000000 ] - [ 0.0007899400000000, 0.0045403300000000, 0.0100287500000000 ] - [ -0.0017393200000000, -0.0007989900000000, -0.0031884600000000 ] - [ 0.1452261800000000, -0.0822269800000000, -0.0156796700000000 ] - [ -0.0042991400000000, 0.0007289800000000, 0.0001169000000000 ] - [ 0.0010875300000000, 0.0010464900000000, -0.0000807000000000 ] - [ -0.0007167700000000, 0.0009467800000000, 0.0000408700000000 ] - [ -0.0002969900000000, 0.0005310100000000, -0.0004518400000000 ] - [ 0.0013422800000000, 0.0000902800000000, -0.0001084300000000 ] - [ -0.0002949700000000, 0.0008467100000000, 0.0006003400000000 ] - [ 0.0013408600000000, 0.0005742700000000, 0.0000718700000000 ] - [ -0.0088564900000000, 0.0093484700000000, -0.0008684600000000 ] - [ 0.0004047000000000, -0.0021114100000000, 0.0001182300000000 ] - [ -0.0019459300000000, -0.0038994400000000, -0.0007018500000000 ] - [ -0.0050089700000000, 0.0048967700000000, 0.0013224200000000 ] - [ -0.0007951500000000, -0.0014659300000000, 0.0023835100000000 ] - [ -0.0009348000000000, -0.0012478300000000, -0.0026599100000000 ] - [ 0.0000957500000000, 0.0000896000000000, 0.0005332100000000 ] - [ 0.0005351600000000, 0.0001959400000000, -0.0004113700000000 ] - [ -0.0009164500000000, 0.0007659600000000, 0.0017377400000000 ] - [ -0.0009390100000000, 0.0004988900000000, -0.0012104200000000 ] - [ -0.0016391400000000, 0.0003882600000000, 0.0021999700000000 ] - [ -0.0015922100000000, 0.0001823700000000, -0.0022847000000000 ] - [ -0.0125564000000000, -0.0007318800000000, -0.0028969000000000 ] - [ -0.0212093300000000, -0.0043022000000000, 0.0057971600000000 ] - [ 0.0010121600000000, 0.0021641300000000, -0.0001423700000000 ] - [ 0.0006555300000000, 0.0009728000000000, -0.0000975000000000 ] - [ 0.0007142300000000, -0.0014082500000000, -0.0009106800000000 ] - [ 0.0032599800000000, -0.0009301200000000, 0.0013968400000000 ] - [ 0.0002234400000000, 0.0002281300000000, -0.0002304200000000 ] - [ 0.0007009800000000, 0.0000607700000000, 0.0000974200000000 ] - [ 0.0054965700000000, 0.0003625100000000, 0.0007876700000000 ] - [ -0.0040383600000000, -0.0018815700000000, 0.0001826000000000 ] - [ 0.0059065400000000, 0.0046247200000000, -0.0001922200000000 ] - [ -0.0022895300000000, -0.0005247400000000, 0.0001938400000000 ] - [ -0.0012833900000000, -0.0019700900000000, -0.0006742400000000 ] - [ 0.0003429100000000, -0.0000331300000000, 0.0004855300000000 ] - [ -0.0073254900000000, -0.0003435200000000, 0.0015812200000000 ] - [ 0.0039467900000000, -0.0006709600000000, 0.0011816800000000 ] - [ 0.0030939300000000, -0.0004154600000000, -0.0016448600000000 ] - [ -0.0048723900000000, 0.0040721300000000, 0.0028944700000000 ] - [ 0.0010347000000000, -0.0002960500000000, -0.0006595500000000 ] - [ -0.0001284800000000, -0.0022881000000000, 0.0009021100000000 ] - [ -0.0019347400000000, 0.0044771100000000, 0.0068204200000000 ] - [ 0.0030091600000000, -0.0009108300000000, -0.0027132000000000 ] - [ -0.0006082400000000, -0.0011059000000000, 0.0007386700000000 ] - [ 0.0006492400000000, 0.0002013600000000, -0.0005955100000000 ] - [ -0.0023998800000000, 0.0043202100000000, -0.0040492600000000 ] - [ 0.0019431200000000, -0.0002950200000000, 0.0021967400000000 ] - [ 0.0000455400000000, -0.0019174800000000, -0.0008088500000000 ] - [ 0.0002907200000000, 0.0002266500000000, 0.0008173500000000 ] - [ -0.0203831700000000, 0.0127960700000000, -0.0017433800000000 ] - [ 0.0082047100000000, 0.0053620400000000, 0.0012479800000000 ] - [ -0.0042940400000000, 0.0001942300000000, -0.0000254800000000 ] - [ 0.0021901300000000, -0.0019808100000000, -0.0000085300000000 ] - [ 0.0016479700000000, 0.0009136500000000, -0.0058855300000000 ] - [ -0.0025789700000000, -0.0000844600000000, 0.0081531700000000 ] - [ 0.0003736000000000, -0.0005756000000000, -0.0008745200000000 ] - [ -0.0001655000000000, -0.0003301200000000, 0.0010942500000000 ] - [ 0.0084908600000000, 0.0048740700000000, -0.0005801500000000 ] - [ -0.0732600200000000, 0.0336260000000000, 0.0095199600000000 ] - [ 0.0047117600000000, -0.0024135000000000, -0.0010782000000000 ] - [ -0.0021393800000000, -0.0008547500000000, 0.0001981700000000 ] - [ 0.0017055500000000, 0.0007840400000000, 0.0056967700000000 ] - [ -0.0014986400000000, 0.0007793100000000, -0.0072773700000000 ] - [ -0.0002835300000000, -0.0010553300000000, 0.0009438900000000 ] - [ -0.0002844400000000, -0.0001246500000000, -0.0014682800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0043965800000000, 0.0024398800000000, 0.0090461100000000 ] - [ 0.0013519000000000, -0.0006292200000000, -0.0004899700000000 ] - [ 0.0009377200000000, 0.0022763400000000, -0.0015915900000000 ] - [ -0.0006693500000000, 0.0010109900000000, -0.0006970500000000 ] - [ 0.0015509300000000, -0.0017068600000000, 0.0024939100000000 ] - [ -0.0079130100000000, -0.0015133200000000, -0.0076887100000000 ] - [ -0.0006806600000000, 0.0016850900000000, 0.0011785800000000 ] - [ 0.0008493600000000, 0.0025203600000000, 0.0012730700000000 ] - [ -0.0010564200000000, -0.0004761400000000, -0.0106706000000000 ] - [ -0.0002783200000000, -0.0010753000000000, 0.0004772000000000 ] - [ 0.0008395700000000, 0.0015977300000000, 0.0019760700000000 ] - [ -0.0001526900000000, 0.0008827200000000, 0.0002817400000000 ] - [ 0.0004613600000000, 0.0017491600000000, -0.0016131200000000 ] - [ -0.0011285500000000, 0.0010807500000000, -0.0012126300000000 ] - [ -0.0050553600000000, 0.0006661700000000, 0.0110072100000000 ] - [ -0.0001843300000000, -0.0013744700000000, -0.0015670000000000 ] - [ 0.0835105800000000, -0.1296068800000000, 0.0010394200000000 ] - [ -0.0001973900000000, -0.0012699400000000, 0.0003676600000000 ] - [ -0.0005121600000000, 0.0066654400000000, -0.0000744000000000 ] - [ -0.0004086400000000, 0.0018084000000000, -0.0000500700000000 ] - [ 0.0003061800000000, 0.0009002500000000, -0.0007029800000000 ] - [ 0.0000398900000000, 0.0010330600000000, 0.0015557500000000 ] - [ -0.0000078400000000, 0.0009084600000000, 0.0007426200000000 ] - [ -0.0004486200000000, 0.0010451600000000, -0.0016117000000000 ] - [ -0.0099133200000000, 0.0111996700000000, -0.0012144900000000 ] - [ 0.0015900600000000, 0.0002279700000000, -0.0003447100000000 ] - [ 0.0033470400000000, -0.0006386500000000, 0.0007709200000000 ] - [ -0.0054474100000000, 0.0016310800000000, 0.0008345800000000 ] - [ -0.0009263500000000, -0.0032479600000000, 0.0007557800000000 ] - [ -0.0007137400000000, -0.0032975900000000, -0.0007504800000000 ] - [ 0.0006283700000000, 0.0017178600000000, 0.0001830200000000 ] - [ 0.0007363800000000, 0.0015300000000000, -0.0001515200000000 ] - [ -0.0009680400000000, 0.0013036300000000, 0.0010981600000000 ] - [ -0.0012914500000000, 0.0014210700000000, -0.0006980300000000 ] - [ -0.0006082100000000, 0.0011723500000000, -0.0006510200000000 ] - [ -0.0004315200000000, 0.0009489000000000, -0.0000461400000000 ] - [ -0.0057832600000000, -0.0061326600000000, -0.0011288700000000 ] - [ 0.0030490700000000, -0.0064166100000000, -0.0007185400000000 ] - [ 0.0022790100000000, 0.0046289500000000, 0.0000288000000000 ] - [ 0.0005908100000000, 0.0027920500000000, -0.0001441200000000 ] - [ 0.0017060300000000, -0.0033115000000000, -0.0004611300000000 ] - [ 0.0011970300000000, -0.0043820900000000, 0.0003381600000000 ] - [ -0.0000296800000000, 0.0013785200000000, -0.0000089700000000 ] - [ 0.0000846900000000, 0.0018453800000000, -0.0001954300000000 ] - [ 0.0059946100000000, 0.0138044500000000, 0.0006566600000000 ] - [ -0.0020362800000000, -0.0006917300000000, 0.0002916500000000 ] - [ -0.0033059500000000, 0.0237825400000000, 0.0000806300000000 ] - [ -0.0003951400000000, -0.0002287900000000, 0.0001163400000000 ] - [ -0.0000840700000000, -0.0038777200000000, -0.0013987400000000 ] - [ -0.0003782700000000, -0.0013859700000000, 0.0001664300000000 ] - [ 0.0005871500000000, 0.0099452000000000, -0.0022974200000000 ] - [ 0.0016494900000000, 0.0008711100000000, 0.0002371200000000 ] - [ 0.0019592300000000, 0.0012690900000000, -0.0008645700000000 ] - [ -0.0047383400000000, 0.0044352300000000, -0.0044276300000000 ] - [ -0.0001089200000000, -0.0015676900000000, -0.0003882000000000 ] - [ 0.0019512100000000, -0.0041620700000000, 0.0023148500000000 ] - [ -0.0031666900000000, 0.0054815300000000, -0.0029361500000000 ] - [ 0.0015581200000000, 0.0018745300000000, -0.0002602500000000 ] - [ -0.0000994100000000, -0.0027265500000000, 0.0009927300000000 ] - [ 0.0002301200000000, -0.0011693500000000, -0.0001844300000000 ] - [ -0.0044271300000000, 0.0004588600000000, 0.0042708500000000 ] - [ 0.0012902800000000, 0.0010182600000000, 0.0010723500000000 ] - [ 0.0011309200000000, -0.0032667800000000, -0.0019245600000000 ] - [ -0.0003721100000000, -0.0008268100000000, 0.0003286900000000 ] - [ -0.0146023200000000, 0.0281226000000000, -0.0021444200000000 ] - [ 0.0001443800000000, 0.0019801500000000, 0.0004347200000000 ] - [ -0.0074469100000000, -0.0084598700000000, -0.0018008900000000 ] - [ 0.0014004300000000, -0.0025348700000000, 0.0000996900000000 ] - [ 0.0001223500000000, 0.0029494700000000, -0.0041225800000000 ] - [ -0.0008680100000000, 0.0027230300000000, 0.0046736000000000 ] - [ 0.0001480800000000, -0.0024772200000000, 0.0000244500000000 ] - [ 0.0000558300000000, -0.0028324200000000, -0.0000329000000000 ] - [ -0.0000701200000000, 0.0058997200000000, -0.0011670400000000 ] - [ -0.0319091800000000, 0.0512728900000000, 0.0074304900000000 ] - [ 0.0042349300000000, -0.0049731700000000, -0.0009284600000000 ] - [ -0.0044933200000000, -0.0091861800000000, 0.0012964800000000 ] - [ 0.0006919200000000, 0.0024581200000000, 0.0046093600000000 ] - [ -0.0005404300000000, 0.0030117900000000, -0.0059629100000000 ] - [ -0.0002192900000000, -0.0024635700000000, -0.0006007100000000 ] - [ 0.0002597700000000, -0.0035160000000000, 0.0013793000000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0042101600000000, -0.0021745200000000, -0.0097402000000000 ] - [ -0.0015107700000000, 0.0008880200000000, -0.0002981000000000 ] - [ -0.0010991900000000, -0.0019919300000000, 0.0008282800000000 ] - [ 0.0005153200000000, -0.0007327600000000, -0.0000791000000000 ] - [ -0.0013900300000000, 0.0019758500000000, -0.0017123100000000 ] - [ 0.0080729200000000, 0.0018459500000000, 0.0084885300000000 ] - [ 0.0008290000000000, -0.0014110100000000, -0.0003898400000000 ] - [ -0.0006799700000000, -0.0022473700000000, -0.0004796900000000 ] - [ 0.0012298500000000, 0.0001639200000000, 0.0113903000000000 ] - [ 0.0004284400000000, 0.0007926800000000, 0.0003079800000000 ] - [ -0.0006836100000000, -0.0018588800000000, -0.0012116700000000 ] - [ 0.0003088300000000, -0.0011456800000000, 0.0004971400000000 ] - [ -0.0006106900000000, -0.0020162500000000, 0.0008166100000000 ] - [ 0.0009606600000000, -0.0013498700000000, 0.0004225900000000 ] - [ 0.0048940400000000, -0.0008742400000000, -0.0118211200000000 ] - [ 0.0000238800000000, 0.0011076100000000, 0.0007789500000000 ] - [ -0.0839595500000000, 0.1302359700000000, -0.0005185100000000 ] - [ 0.0007017900000000, 0.0018342300000000, -0.0003745400000000 ] - [ 0.0010213800000000, -0.0060866600000000, 0.0000699900000000 ] - [ 0.0009176300000000, -0.0012396300000000, 0.0000455200000000 ] - [ -0.0008228700000000, -0.0003418600000000, 0.0007055000000000 ] - [ -0.0005487200000000, -0.0004786700000000, -0.0015448800000000 ] - [ -0.0005045200000000, -0.0003339700000000, -0.0007349800000000 ] - [ -0.0000648000000000, -0.0004668300000000, 0.0016163800000000 ] - [ 0.0093099200000000, -0.0116506600000000, 0.0012049200000000 ] - [ -0.0020807200000000, -0.0008115900000000, 0.0003465600000000 ] - [ -0.0038644900000000, 0.0000936900000000, -0.0007687200000000 ] - [ 0.0049088500000000, -0.0021583900000000, -0.0008265600000000 ] - [ 0.0014369800000000, 0.0026696400000000, -0.0007499500000000 ] - [ 0.0012217200000000, 0.0027200200000000, 0.0007423500000000 ] - [ -0.0001129600000000, -0.0022772700000000, -0.0001868500000000 ] - [ -0.0002196800000000, -0.0020872200000000, 0.0001471800000000 ] - [ -0.0001212600000000, -0.0006020100000000, -0.0009063900000000 ] - [ 0.0002023300000000, -0.0007226500000000, 0.0008774000000000 ] - [ -0.0004843900000000, -0.0004581600000000, 0.0008383500000000 ] - [ -0.0006588400000000, -0.0002246100000000, 0.0002328100000000 ] - [ 0.0068912600000000, 0.0067670100000000, 0.0009501600000000 ] - [ -0.0020760000000000, 0.0071108700000000, 0.0005550400000000 ] - [ -0.0011936000000000, -0.0039065100000000, -0.0002142700000000 ] - [ 0.0005102400000000, -0.0020818400000000, -0.0000422700000000 ] - [ -0.0006134100000000, 0.0025931900000000, 0.0002766200000000 ] - [ -0.0000945000000000, 0.0036570300000000, -0.0005496100000000 ] - [ 0.0011179800000000, -0.0020786100000000, -0.0001772500000000 ] - [ 0.0010043600000000, -0.0025451200000000, 0.0000160400000000 ] - [ -0.0069962200000000, -0.0143471400000000, -0.0004601200000000 ] - [ 0.0009212200000000, -0.0000337400000000, -0.0001069300000000 ] - [ 0.0022742700000000, -0.0249296000000000, 0.0001106100000000 ] - [ -0.0006959400000000, -0.0004696300000000, 0.0000672100000000 ] - [ -0.0003097300000000, 0.0034488600000000, 0.0016961000000000 ] - [ -0.0000219800000000, 0.0009752500000000, 0.0001519100000000 ] - [ -0.0011654100000000, -0.0105123400000000, 0.0028505300000000 ] - [ -0.0020334300000000, -0.0012899600000000, 0.0000861800000000 ] - [ -0.0015471000000000, -0.0016685400000000, 0.0005416400000000 ] - [ 0.0052031000000000, -0.0047022100000000, 0.0041979700000000 ] - [ 0.0005116900000000, 0.0011444800000000, 0.0000665600000000 ] - [ -0.0015643200000000, 0.0037392900000000, -0.0026517700000000 ] - [ 0.0035166200000000, -0.0051160800000000, 0.0025451400000000 ] - [ -0.0011493500000000, -0.0014738100000000, -0.0000675900000000 ] - [ 0.0004989300000000, 0.0031300000000000, -0.0012947000000000 ] - [ 0.0001685500000000, 0.0015819200000000, -0.0001347600000000 ] - [ 0.0040095400000000, 0.0000029300000000, -0.0039607300000000 ] - [ -0.0016759300000000, -0.0005905100000000, -0.0007444200000000 ] - [ -0.0015369100000000, 0.0036646200000000, 0.0022580400000000 ] - [ -0.0000248500000000, 0.0012285200000000, -0.0000071200000000 ] - [ 0.0132713200000000, -0.0266578600000000, 0.0018465400000000 ] - [ -0.0001063300000000, -0.0019294400000000, -0.0004252300000000 ] - [ 0.0074906400000000, 0.0084523000000000, 0.0018094100000000 ] - [ -0.0014011900000000, 0.0025174700000000, -0.0000997500000000 ] - [ -0.0001164100000000, -0.0029465500000000, 0.0040937700000000 ] - [ 0.0008666500000000, -0.0027300300000000, -0.0046420300000000 ] - [ -0.0001468400000000, 0.0024759700000000, -0.0000231000000000 ] - [ -0.0000557800000000, 0.0028338100000000, 0.0000286700000000 ] - [ 0.0000690300000000, -0.0059122300000000, 0.0011649800000000 ] - [ 0.0343883400000000, -0.0526146700000000, -0.0079246300000000 ] - [ -0.0041963400000000, 0.0049613700000000, 0.0009214200000000 ] - [ 0.0044349000000000, 0.0091518600000000, -0.0012796400000000 ] - [ -0.0006869200000000, -0.0024408600000000, -0.0045916800000000 ] - [ 0.0005215200000000, -0.0029755000000000, 0.0059261000000000 ] - [ 0.0002219300000000, 0.0024376700000000, 0.0006074500000000 ] - [ -0.0002602400000000, 0.0034934100000000, -0.0013844300000000 ]- atom: 17 displacement: [ -0.0057377720144448, 0.0000000000000000, 0.0081901143038576 ] forces: - [ -0.0044398300000000, 0.0058483300000000, 0.0051608200000000 ] - [ 0.0007757600000000, -0.0003065700000000, -0.0013480100000000 ] - [ -0.0001163700000000, -0.0023026100000000, -0.0005000400000000 ] - [ -0.0000680900000000, 0.0004306300000000, -0.0004942600000000 ] - [ -0.0035195000000000, -0.0000414900000000, 0.0023658200000000 ] - [ 0.0049527400000000, -0.0010158500000000, -0.0037572800000000 ] - [ -0.0006310500000000, 0.0004914400000000, 0.0008242300000000 ] - [ 0.0004342200000000, 0.0004116800000000, 0.0000194100000000 ] - [ 0.0040451300000000, -0.0034252300000000, 0.0024626800000000 ] - [ -0.0013635300000000, -0.0003872100000000, 0.0027212100000000 ] - [ 0.0008216200000000, 0.0004798500000000, 0.0001944800000000 ] - [ -0.0003313400000000, -0.0000276000000000, 0.0010660500000000 ] - [ 0.0001016300000000, -0.0004286500000000, -0.0004739100000000 ] - [ -0.0005272500000000, 0.0001440200000000, -0.0006959900000000 ] - [ -0.0070077200000000, 0.0104127900000000, 0.0152275000000000 ] - [ -0.0006912400000000, -0.0005141000000000, -0.0008184900000000 ] - [ 0.0967171600000000, -0.0459972100000000, -0.0534275300000000 ] - [ -0.0024503400000000, 0.0008441000000000, -0.0002018200000000 ] - [ 0.0007984100000000, 0.0006610000000000, -0.0003304800000000 ] - [ -0.0003357400000000, 0.0006225800000000, 0.0000431200000000 ] - [ -0.0007711300000000, -0.0001809700000000, 0.0006894300000000 ] - [ 0.0006073100000000, 0.0014973800000000, 0.0008979900000000 ] - [ 0.0000865700000000, 0.0011775200000000, 0.0012882900000000 ] - [ 0.0007599500000000, -0.0008228100000000, 0.0010066200000000 ] - [ -0.0044513400000000, 0.0042218600000000, -0.0003864900000000 ] - [ 0.0000268300000000, -0.0016149900000000, -0.0001864500000000 ] - [ -0.0006472900000000, -0.0017217000000000, -0.0016622700000000 ] - [ -0.0040685600000000, 0.0033740300000000, -0.0003983200000000 ] - [ -0.0022990000000000, -0.0015710800000000, 0.0024931300000000 ] - [ 0.0017497400000000, -0.0002258300000000, 0.0002041400000000 ] - [ -0.0002744700000000, -0.0002246900000000, 0.0005909000000000 ] - [ 0.0007513800000000, 0.0001147800000000, -0.0001323600000000 ] - [ -0.0015336600000000, 0.0008299500000000, 0.0017297000000000 ] - [ 0.0004670200000000, -0.0003404500000000, 0.0003314900000000 ] - [ -0.0030997300000000, 0.0004993600000000, 0.0030192300000000 ] - [ 0.0005303900000000, 0.0007405300000000, 0.0004933900000000 ] - [ -0.0049640200000000, -0.0000739800000000, -0.0028406200000000 ] - [ -0.0170967600000000, -0.0029929400000000, 0.0005344500000000 ] - [ 0.0008396400000000, 0.0012468500000000, -0.0002362300000000 ] - [ 0.0004994300000000, 0.0007668600000000, -0.0003605700000000 ] - [ 0.0008430700000000, -0.0010603400000000, 0.0011259100000000 ] - [ 0.0015971000000000, 0.0002641900000000, 0.0054040600000000 ] - [ 0.0003498600000000, 0.0000341100000000, -0.0000127600000000 ] - [ 0.0007686600000000, -0.0003985800000000, 0.0001905300000000 ] - [ 0.0024557700000000, -0.0000966800000000, -0.0015179600000000 ] - [ -0.0026864500000000, -0.0014151800000000, 0.0000814300000000 ] - [ 0.0034397100000000, 0.0023281200000000, -0.0043660100000000 ] - [ -0.0015279000000000, -0.0005893200000000, 0.0000474400000000 ] - [ -0.0007430400000000, -0.0016495900000000, 0.0000880500000000 ] - [ -0.0000666100000000, -0.0001356800000000, 0.0002082800000000 ] - [ -0.0055532200000000, -0.0023035800000000, 0.0083755700000000 ] - [ 0.0007189000000000, -0.0005061500000000, 0.0006619900000000 ] - [ 0.0027009800000000, -0.0003717300000000, -0.0010096600000000 ] - [ -0.0060252400000000, -0.0010289600000000, 0.0026942800000000 ] - [ 0.0010872400000000, -0.0001916100000000, -0.0005312000000000 ] - [ -0.0002374500000000, -0.0005418000000000, 0.0007275600000000 ] - [ -0.0064009600000000, -0.0009024800000000, 0.0007346700000000 ] - [ 0.0033065800000000, -0.0003654800000000, -0.0027299900000000 ] - [ -0.0003635100000000, 0.0000376300000000, 0.0004530200000000 ] - [ 0.0006095200000000, 0.0001629600000000, -0.0006629500000000 ] - [ 0.0017498100000000, 0.0060291400000000, -0.0046050700000000 ] - [ -0.0000444600000000, -0.0001001500000000, 0.0006854600000000 ] - [ 0.0005853000000000, -0.0027002500000000, -0.0002659000000000 ] - [ -0.0002819300000000, 0.0003028800000000, 0.0002935500000000 ] - [ -0.0090864500000000, 0.0044719600000000, 0.0071967000000000 ] - [ 0.0056037400000000, 0.0037538500000000, 0.0011404600000000 ] - [ -0.0026190800000000, -0.0000115200000000, 0.0013612300000000 ] - [ 0.0014946500000000, -0.0011727800000000, -0.0000205700000000 ] - [ 0.0035717000000000, 0.0005976800000000, -0.0087524100000000 ] - [ -0.0036388300000000, 0.0011440400000000, -0.0003803400000000 ] - [ 0.0009144600000000, -0.0000621700000000, -0.0007079000000000 ] - [ -0.0010925900000000, -0.0006156400000000, 0.0001127700000000 ] - [ 0.0041211600000000, 0.0020688500000000, 0.0004355900000000 ] - [ -0.0515891400000000, 0.0269307900000000, 0.0292655500000000 ] - [ 0.0023470300000000, -0.0009659500000000, -0.0004800700000000 ] - [ -0.0013011400000000, -0.0003668600000000, 0.0007857300000000 ] - [ -0.0010452100000000, 0.0005394700000000, -0.0016779700000000 ] - [ 0.0018112000000000, -0.0016375300000000, -0.0074396600000000 ] - [ -0.0008108500000000, -0.0010428800000000, -0.0000132100000000 ] - [ 0.0007606500000000, 0.0009676300000000, -0.0020091500000000 ]- atom: 17 displacement: [ 0.0057377720144448, 0.0000000000000000, -0.0081901143038576 ] forces: - [ 0.0042504700000000, -0.0055118900000000, -0.0059357700000000 ] - [ -0.0009407900000000, 0.0005768800000000, 0.0005769900000000 ] - [ -0.0000365200000000, 0.0025350100000000, -0.0002919300000000 ] - [ -0.0000945400000000, -0.0001596200000000, -0.0002823600000000 ] - [ 0.0036492600000000, 0.0003158700000000, -0.0016095400000000 ] - [ -0.0048544400000000, 0.0013274200000000, 0.0044888600000000 ] - [ 0.0007884500000000, -0.0002227800000000, -0.0000492500000000 ] - [ -0.0002819500000000, -0.0001448600000000, 0.0007540900000000 ] - [ -0.0039050200000000, 0.0031552600000000, -0.0016526900000000 ] - [ 0.0015242700000000, 0.0001255600000000, -0.0019393000000000 ] - [ -0.0006682500000000, -0.0007505400000000, 0.0005896300000000 ] - [ 0.0004910800000000, -0.0002457400000000, -0.0002824600000000 ] - [ -0.0002635600000000, 0.0001585200000000, -0.0002942200000000 ] - [ 0.0003768700000000, -0.0004150100000000, -0.0000801200000000 ] - [ 0.0069406200000000, -0.0108767700000000, -0.0162661700000000 ] - [ 0.0005418400000000, 0.0002447900000000, 0.0000379100000000 ] - [ -0.0980951600000000, 0.0488076500000000, 0.0532672600000000 ] - [ 0.0029683400000000, -0.0002796000000000, 0.0001962800000000 ] - [ -0.0002787000000000, -0.0001007600000000, 0.0003242900000000 ] - [ 0.0008516200000000, -0.0000601400000000, -0.0000477900000000 ] - [ 0.0002499900000000, 0.0007445500000000, -0.0006812600000000 ] - [ -0.0011090900000000, -0.0009258500000000, -0.0008986100000000 ] - [ -0.0006157700000000, -0.0006237500000000, -0.0012898600000000 ] - [ -0.0012498200000000, 0.0013793000000000, -0.0009955700000000 ] - [ 0.0039639300000000, -0.0048261100000000, 0.0004071600000000 ] - [ -0.0005500100000000, 0.0010572100000000, 0.0001956600000000 ] - [ 0.0001442000000000, 0.0011548100000000, 0.0016520000000000 ] - [ 0.0035322300000000, -0.0039283700000000, 0.0004191000000000 ] - [ 0.0028145900000000, 0.0010182200000000, -0.0024954400000000 ] - [ -0.0012329200000000, -0.0003381800000000, -0.0002117800000000 ] - [ 0.0007861800000000, -0.0003470600000000, -0.0005939100000000 ] - [ -0.0002361100000000, -0.0006785400000000, 0.0001264700000000 ] - [ 0.0004441600000000, -0.0001171900000000, -0.0015450300000000 ] - [ -0.0015546600000000, 0.0010430900000000, -0.0001445000000000 ] - [ 0.0020085700000000, 0.0001866500000000, -0.0028165400000000 ] - [ -0.0016207100000000, -0.0000273300000000, -0.0003116000000000 ] - [ 0.0060734100000000, 0.0008004900000000, 0.0026331200000000 ] - [ 0.0184165500000000, 0.0037609400000000, -0.0007024800000000 ] - [ 0.0002569400000000, -0.0005435800000000, 0.0000503000000000 ] - [ 0.0005863300000000, -0.0000635700000000, 0.0001815000000000 ] - [ 0.0002304700000000, 0.0003664300000000, -0.0013094100000000 ] - [ -0.0004837300000000, -0.0009573800000000, -0.0055421700000000 ] - [ 0.0007368000000000, -0.0007411700000000, -0.0001703500000000 ] - [ 0.0003284000000000, -0.0003133600000000, -0.0003751500000000 ] - [ -0.0035660200000000, -0.0006669000000000, 0.0017033700000000 ] - [ 0.0016038100000000, 0.0007156000000000, 0.0001010600000000 ] - [ -0.0045546400000000, -0.0029577500000000, 0.0045622300000000 ] - [ 0.0004346500000000, -0.0001191900000000, 0.0001333600000000 ] - [ 0.0003378800000000, 0.0012391700000000, 0.0002425400000000 ] - [ -0.0003283600000000, -0.0002763300000000, 0.0001082600000000 ] - [ 0.0047696600000000, 0.0014430800000000, -0.0075263500000000 ] - [ -0.0010962400000000, 0.0000948800000000, -0.0003484700000000 ] - [ -0.0022950800000000, -0.0000495700000000, 0.0006954900000000 ] - [ 0.0064356800000000, 0.0006367600000000, -0.0029695200000000 ] - [ -0.0006813700000000, -0.0002137600000000, 0.0002163900000000 ] - [ 0.0006380300000000, 0.0001214300000000, -0.0010340700000000 ] - [ 0.0067900700000000, 0.0012771200000000, -0.0011184800000000 ] - [ -0.0029188500000000, 0.0007805700000000, 0.0024031800000000 ] - [ 0.0007639900000000, 0.0003803400000000, -0.0007776400000000 ] - [ -0.0002112900000000, 0.0002503900000000, 0.0003411900000000 ] - [ -0.0021371900000000, -0.0056512500000000, 0.0049255800000000 ] - [ -0.0003653500000000, 0.0005106000000000, -0.0003692000000000 ] - [ -0.0009773500000000, 0.0031291700000000, 0.0005688800000000 ] - [ -0.0001223300000000, 0.0001123900000000, 0.0000238400000000 ] - [ 0.0090990300000000, -0.0044133800000000, -0.0072957000000000 ] - [ -0.0056111900000000, -0.0037668900000000, -0.0011510500000000 ] - [ 0.0025829500000000, 0.0000060400000000, -0.0013505200000000 ] - [ -0.0014910000000000, 0.0011774500000000, 0.0000143400000000 ] - [ -0.0035545300000000, -0.0006041800000000, 0.0087778500000000 ] - [ 0.0035960600000000, -0.0011431100000000, 0.0004132900000000 ] - [ -0.0009071200000000, 0.0000643800000000, 0.0007066400000000 ] - [ 0.0010855400000000, 0.0006178900000000, -0.0001108000000000 ] - [ -0.0041229400000000, -0.0020734000000000, -0.0004072700000000 ] - [ 0.0536656600000000, -0.0287172800000000, -0.0293452600000000 ] - [ -0.0023664400000000, 0.0009747200000000, 0.0004909800000000 ] - [ 0.0013312800000000, 0.0003854700000000, -0.0007995300000000 ] - [ 0.0010534900000000, -0.0005428500000000, 0.0016550600000000 ] - [ -0.0018163600000000, 0.0016077100000000, 0.0074285700000000 ] - [ 0.0008263900000000, 0.0010453200000000, 0.0000108800000000 ] - [ -0.0007743000000000, -0.0009341100000000, 0.0019955500000000 ]- atom: 33 displacement: [ 0.0099999999140822, 0.0000000000000000, 0.0000013108611673 ] forces: - [ -0.0036879600000000, -0.0035157300000000, -0.0082857600000000 ] - [ 0.0019400200000000, 0.0010853900000000, 0.0021032400000000 ] - [ -0.0010439300000000, -0.0002138300000000, -0.0003559800000000 ] - [ 0.0009770900000000, -0.0008042700000000, 0.0008714400000000 ] - [ -0.0002996400000000, -0.0000970200000000, 0.0008372000000000 ] - [ 0.0005700400000000, -0.0004859000000000, -0.0000927600000000 ] - [ -0.0010761000000000, -0.0015194600000000, 0.0094163000000000 ] - [ 0.0013519300000000, 0.0011537000000000, -0.0013174000000000 ] - [ 0.0024023700000000, 0.0007848200000000, -0.0015848500000000 ] - [ 0.0035062500000000, -0.0095574700000000, 0.0109706400000000 ] - [ 0.0007605300000000, -0.0010208500000000, -0.0006645200000000 ] - [ -0.0007070200000000, 0.0008316300000000, 0.0001088500000000 ] - [ 0.0048395600000000, -0.0032598200000000, -0.0115676500000000 ] - [ 0.0015726900000000, 0.0009435400000000, 0.0020459600000000 ] - [ -0.0002303000000000, -0.0002602600000000, -0.0008027000000000 ] - [ 0.0003804000000000, -0.0008993600000000, 0.0000783800000000 ] - [ 0.0006219100000000, -0.0001386200000000, -0.0009486900000000 ] - [ 0.0006548000000000, -0.0004647600000000, 0.0015080400000000 ] - [ 0.0013423700000000, 0.0002207600000000, -0.0023486200000000 ] - [ 0.0013042500000000, 0.0003945300000000, 0.0020391800000000 ] - [ 0.0127114900000000, 0.0065795600000000, 0.0023834800000000 ] - [ 0.0218739700000000, -0.0023077600000000, -0.0063693500000000 ] - [ -0.0007099100000000, -0.0014416400000000, 0.0000345600000000 ] - [ -0.0003733000000000, 0.0002427600000000, -0.0001301700000000 ] - [ -0.0004220600000000, 0.0008716700000000, 0.0002623300000000 ] - [ -0.0029595400000000, 0.0003583500000000, -0.0006436800000000 ] - [ 0.0000633300000000, -0.0008539000000000, -0.0000076600000000 ] - [ -0.0004124600000000, -0.0007402700000000, 0.0001603700000000 ] - [ -0.0062189100000000, 0.0025648700000000, 0.0003369600000000 ] - [ 0.0019999400000000, -0.0004367200000000, 0.0000220600000000 ] - [ -0.0057525800000000, -0.0067840200000000, -0.0005607000000000 ] - [ 0.0037439700000000, 0.0011988600000000, -0.0001718500000000 ] - [ -0.1200499800000000, 0.0800885600000000, 0.0022733200000000 ] - [ 0.0044684000000000, 0.0001673500000000, 0.0001161700000000 ] - [ -0.0013190200000000, -0.0007685900000000, -0.0001531900000000 ] - [ 0.0004300500000000, -0.0003142700000000, 0.0000943900000000 ] - [ 0.0006676600000000, -0.0001816900000000, -0.0000375000000000 ] - [ -0.0008968800000000, 0.0006543800000000, -0.0009830200000000 ] - [ 0.0006654800000000, 0.0001807000000000, 0.0008808900000000 ] - [ -0.0008956200000000, 0.0000588400000000, -0.0006636100000000 ] - [ 0.0009850100000000, 0.0012784800000000, 0.0001074900000000 ] - [ 0.0023771800000000, -0.0055035500000000, -0.0011431700000000 ] - [ 0.0114549200000000, -0.0096766400000000, 0.0012108700000000 ] - [ 0.0001351300000000, 0.0034702500000000, -0.0004548300000000 ] - [ 0.0005470700000000, 0.0007748900000000, -0.0027838900000000 ] - [ 0.0003244500000000, 0.0007457800000000, 0.0021735300000000 ] - [ -0.0006955400000000, -0.0007819500000000, -0.0003002100000000 ] - [ -0.0006549600000000, -0.0010575600000000, 0.0005659600000000 ] - [ 0.0039055200000000, -0.0039023800000000, 0.0047167000000000 ] - [ -0.0024911700000000, -0.0004100000000000, -0.0017735100000000 ] - [ 0.0003125400000000, 0.0011182400000000, 0.0005793000000000 ] - [ -0.0005058700000000, 0.0001619000000000, -0.0003102500000000 ] - [ 0.0012454700000000, -0.0042320400000000, -0.0049957800000000 ] - [ -0.0022842800000000, 0.0015773400000000, 0.0028174700000000 ] - [ 0.0005158400000000, 0.0015679600000000, -0.0015950800000000 ] - [ -0.0003858100000000, -0.0004254300000000, 0.0003014600000000 ] - [ -0.0004391300000000, 0.0002672400000000, 0.0001985500000000 ] - [ 0.0015127300000000, 0.0025149500000000, -0.0004039200000000 ] - [ -0.0027719600000000, 0.0000540800000000, 0.0010169400000000 ] - [ 0.0087502400000000, 0.0015535300000000, 0.0032491800000000 ] - [ 0.0022594400000000, -0.0047701900000000, 0.0049300300000000 ] - [ -0.0041248500000000, 0.0007163700000000, -0.0020330200000000 ] - [ 0.0001769600000000, 0.0017718900000000, 0.0012935300000000 ] - [ -0.0008338500000000, 0.0002928300000000, -0.0001486800000000 ] - [ -0.0014727300000000, -0.0003915300000000, 0.0045439800000000 ] - [ 0.0021262500000000, -0.0010638200000000, -0.0063750700000000 ] - [ -0.0000301100000000, 0.0006212100000000, 0.0007642700000000 ] - [ 0.0002595800000000, 0.0000115900000000, -0.0012699300000000 ] - [ 0.0012744600000000, 0.0004379500000000, -0.0000767800000000 ] - [ -0.0019507700000000, 0.0016497000000000, -0.0000810800000000 ] - [ 0.0246077000000000, -0.0123572700000000, 0.0014976800000000 ] - [ -0.0078700000000000, -0.0077061700000000, -0.0012324700000000 ] - [ -0.0003865500000000, 0.0013633700000000, -0.0009839000000000 ] - [ -0.0000998700000000, 0.0006125600000000, 0.0011512000000000 ] - [ -0.0015446200000000, -0.0014516400000000, -0.0063847700000000 ] - [ 0.0018499200000000, 0.0000381900000000, 0.0082102400000000 ] - [ -0.0081668500000000, -0.0045321700000000, 0.0007923600000000 ] - [ 0.0489618200000000, -0.0314068600000000, -0.0074411500000000 ] - [ -0.0040401400000000, 0.0044283500000000, 0.0011979800000000 ] - [ 0.0053735700000000, 0.0003264400000000, -0.0003853700000000 ]- atom: 33 displacement: [ -0.0099999999140822, 0.0000000000000000, -0.0000013108611673 ] forces: - [ 0.0034488100000000, 0.0038368600000000, 0.0075656500000000 ] - [ -0.0021058800000000, -0.0008271700000000, -0.0029032900000000 ] - [ 0.0008879000000000, 0.0004854600000000, -0.0004189600000000 ] - [ -0.0011384700000000, 0.0010836900000000, -0.0016647600000000 ] - [ 0.0004618100000000, 0.0003715400000000, -0.0000486400000000 ] - [ -0.0004163200000000, 0.0007537500000000, 0.0008698300000000 ] - [ 0.0012728300000000, 0.0017801700000000, -0.0086757500000000 ] - [ -0.0011958700000000, -0.0008824000000000, 0.0020810200000000 ] - [ -0.0022463300000000, -0.0010634300000000, 0.0023921300000000 ] - [ -0.0033612900000000, 0.0092193000000000, -0.0101053200000000 ] - [ -0.0006039900000000, 0.0007615800000000, 0.0014572300000000 ] - [ 0.0008655800000000, -0.0011054800000000, 0.0006708600000000 ] - [ -0.0050244500000000, 0.0030127400000000, 0.0108979900000000 ] - [ -0.0017422800000000, -0.0012102800000000, -0.0028129300000000 ] - [ 0.0000795700000000, -0.0000036700000000, 0.0000179100000000 ] - [ -0.0005411000000000, 0.0006329400000000, -0.0008567800000000 ] - [ -0.0001170100000000, 0.0007078600000000, 0.0009482100000000 ] - [ -0.0001373800000000, 0.0010291200000000, -0.0015151600000000 ] - [ -0.0008385800000000, 0.0003446200000000, 0.0023597200000000 ] - [ -0.0007946100000000, 0.0001670700000000, -0.0020574200000000 ] - [ -0.0133703700000000, -0.0060960100000000, -0.0024105700000000 ] - [ -0.0220162600000000, 0.0028188700000000, 0.0062449000000000 ] - [ 0.0002138500000000, 0.0020313400000000, -0.0000295000000000 ] - [ -0.0001451700000000, 0.0003235100000000, 0.0001357300000000 ] - [ -0.0000862800000000, -0.0014475100000000, -0.0002505700000000 ] - [ 0.0024646400000000, -0.0009334200000000, 0.0006138300000000 ] - [ -0.0005794300000000, 0.0002936100000000, 0.0000144800000000 ] - [ -0.0001017400000000, 0.0001791200000000, -0.0001596800000000 ] - [ 0.0067417800000000, -0.0030143000000000, -0.0003422200000000 ] - [ -0.0014876100000000, -0.0001361600000000, -0.0000243400000000 ] - [ 0.0063357400000000, 0.0062058300000000, 0.0005560200000000 ] - [ -0.0032443700000000, -0.0017583200000000, 0.0001711600000000 ] - [ 0.1191822200000000, -0.0785050100000000, -0.0014668200000000 ] - [ -0.0055701400000000, 0.0005392800000000, 0.0000770000000000 ] - [ 0.0002255100000000, 0.0014859300000000, 0.0003371900000000 ] - [ -0.0015239700000000, 0.0010257700000000, 0.0000894300000000 ] - [ 0.0004265000000000, 0.0008880500000000, -0.0001393600000000 ] - [ 0.0019923300000000, 0.0000476800000000, 0.0007935300000000 ] - [ 0.0004244200000000, 0.0005270500000000, -0.0010641400000000 ] - [ 0.0019935400000000, 0.0006504200000000, 0.0004798800000000 ] - [ 0.0001188800000000, -0.0020034400000000, -0.0002899700000000 ] - [ -0.0013205100000000, 0.0048209600000000, 0.0009635500000000 ] - [ -0.0104781300000000, 0.0090596600000000, -0.0014100900000000 ] - [ 0.0009389800000000, -0.0041768600000000, 0.0002695900000000 ] - [ -0.0016492400000000, -0.0014905400000000, 0.0029757000000000 ] - [ -0.0014159100000000, -0.0014551400000000, -0.0019955800000000 ] - [ -0.0003945700000000, 0.0000807900000000, 0.0004831400000000 ] - [ -0.0004343300000000, 0.0003559700000000, -0.0003836900000000 ] - [ -0.0042362100000000, 0.0035326200000000, -0.0044785100000000 ] - [ 0.0021052900000000, -0.0000041700000000, 0.0021174800000000 ] - [ -0.0007065200000000, -0.0015462300000000, -0.0002665200000000 ] - [ 0.0001052300000000, -0.0005758200000000, 0.0006326000000000 ] - [ -0.0008984400000000, 0.0038298600000000, 0.0046717900000000 ] - [ 0.0026911200000000, -0.0019777800000000, -0.0031249100000000 ] - [ -0.0001239900000000, -0.0019948000000000, 0.0012856400000000 ] - [ 0.0007911900000000, 0.0000090100000000, -0.0006199700000000 ] - [ 0.0008365800000000, 0.0001446000000000, -0.0005218300000000 ] - [ -0.0011057100000000, -0.0021141800000000, 0.0000974200000000 ] - [ 0.0031880700000000, 0.0003581300000000, -0.0013528800000000 ] - [ -0.0083103200000000, -0.0009948400000000, -0.0034134800000000 ] - [ -0.0028204700000000, 0.0051282200000000, -0.0045043000000000 ] - [ 0.0037296500000000, -0.0002946600000000, 0.0023379000000000 ] - [ -0.0005839800000000, -0.0013707200000000, -0.0009768000000000 ] - [ 0.0004407600000000, 0.0001165300000000, 0.0004651400000000 ] - [ 0.0014862300000000, 0.0003952800000000, -0.0045957200000000 ] - [ -0.0021242700000000, 0.0010602800000000, 0.0064056700000000 ] - [ 0.0000311800000000, -0.0006273900000000, -0.0007734400000000 ] - [ -0.0002639700000000, -0.0000120900000000, 0.0012812700000000 ] - [ -0.0013184100000000, -0.0004751500000000, 0.0000677500000000 ] - [ 0.0019636300000000, -0.0016511000000000, 0.0000807300000000 ] - [ -0.0260059800000000, 0.0136294000000000, -0.0017957200000000 ] - [ 0.0078705000000000, 0.0076672600000000, 0.0012246600000000 ] - [ 0.0003851200000000, -0.0013705700000000, 0.0009785000000000 ] - [ 0.0001033900000000, -0.0006155700000000, -0.0011441700000000 ] - [ 0.0015519800000000, 0.0014546600000000, 0.0063914400000000 ] - [ -0.0018735200000000, -0.0000258600000000, -0.0082365100000000 ] - [ 0.0081992200000000, 0.0045890100000000, -0.0008099800000000 ] - [ -0.0477850300000000, 0.0291210700000000, 0.0069588900000000 ] - [ 0.0040517300000000, -0.0044678700000000, -0.0012031000000000 ] - [ -0.0053672900000000, -0.0003285500000000, 0.0003808000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0040725100000000, 0.0022179500000000, 0.0134536500000000 ] - [ -0.0003658800000000, -0.0008913200000000, -0.0015370600000000 ] - [ 0.0005678800000000, 0.0022431200000000, -0.0016469300000000 ] - [ -0.0005895500000000, 0.0016848200000000, -0.0008199500000000 ] - [ 0.0005256400000000, 0.0017449400000000, 0.0020733900000000 ] - [ -0.0002319200000000, 0.0011461700000000, 0.0004441600000000 ] - [ -0.0009256100000000, -0.0003174100000000, -0.0080811400000000 ] - [ -0.0000411000000000, -0.0010285400000000, 0.0008108400000000 ] - [ 0.0009774600000000, -0.0009176000000000, 0.0023267700000000 ] - [ -0.0085571600000000, 0.0042513000000000, -0.0103078800000000 ] - [ -0.0003835700000000, 0.0011028700000000, 0.0008629900000000 ] - [ 0.0011275500000000, 0.0028157900000000, 0.0010760100000000 ] - [ -0.0051706200000000, -0.0009629800000000, 0.0077054100000000 ] - [ 0.0020817500000000, -0.0019921700000000, -0.0006333900000000 ] - [ 0.0006111500000000, 0.0018868400000000, -0.0016125800000000 ] - [ -0.0007979000000000, 0.0013011500000000, -0.0006410300000000 ] - [ -0.0001558100000000, 0.0012395700000000, 0.0002886200000000 ] - [ 0.0001089600000000, 0.0013568100000000, -0.0009496000000000 ] - [ 0.0002213800000000, 0.0010908100000000, 0.0001656900000000 ] - [ 0.0004299800000000, 0.0008671600000000, 0.0005895300000000 ] - [ -0.0013182700000000, -0.0061690200000000, -0.0002228100000000 ] - [ -0.0049936300000000, -0.0064542400000000, 0.0008291000000000 ] - [ 0.0015436500000000, 0.0045470300000000, 0.0001730600000000 ] - [ 0.0003648000000000, 0.0027192900000000, -0.0000717100000000 ] - [ 0.0007996600000000, -0.0032365600000000, -0.0001289300000000 ] - [ 0.0003190000000000, -0.0043079700000000, 0.0011370000000000 ] - [ -0.0008363700000000, 0.0014460100000000, 0.0000681300000000 ] - [ -0.0006714400000000, 0.0019137900000000, -0.0003377200000000 ] - [ 0.0051511300000000, 0.0238436500000000, 0.0002468200000000 ] - [ 0.0000880300000000, -0.0001577000000000, 0.0001659800000000 ] - [ 0.0010011600000000, 0.0138661300000000, 0.0001782000000000 ] - [ -0.0012811000000000, -0.0006171900000000, 0.0002250700000000 ] - [ 0.0775528100000000, -0.1483895800000000, -0.0201831100000000 ] - [ -0.0007295600000000, -0.0014884900000000, 0.0000471100000000 ] - [ -0.0016683800000000, 0.0062318400000000, 0.0001681100000000 ] - [ -0.0012165700000000, 0.0019421000000000, 0.0001258400000000 ] - [ 0.0007201500000000, 0.0010011500000000, 0.0005384800000000 ] - [ 0.0008391100000000, 0.0012442200000000, -0.0015565800000000 ] - [ 0.0010801500000000, 0.0009948000000000, -0.0008692800000000 ] - [ 0.0002381600000000, 0.0012328900000000, 0.0015845000000000 ] - [ 0.0021779300000000, -0.0006441600000000, 0.0002506200000000 ] - [ -0.0046170900000000, 0.0047992500000000, 0.0013100500000000 ] - [ -0.0088391200000000, 0.0080149100000000, -0.0009813500000000 ] - [ 0.0043814100000000, 0.0010645400000000, -0.0011656700000000 ] - [ -0.0016767300000000, -0.0037020500000000, 0.0007754100000000 ] - [ -0.0016461400000000, -0.0036937600000000, -0.0005282400000000 ] - [ -0.0001144000000000, 0.0015298400000000, 0.0000687900000000 ] - [ 0.0001608700000000, 0.0018425900000000, 0.0000324000000000 ] - [ -0.0041731200000000, 0.0039489000000000, 0.0052486600000000 ] - [ 0.0010648500000000, 0.0016539200000000, 0.0004091200000000 ] - [ 0.0002718700000000, -0.0035416800000000, -0.0008937700000000 ] - [ -0.0004684200000000, -0.0016178500000000, 0.0003126300000000 ] - [ -0.0041272700000000, 0.0012704600000000, -0.0035220100000000 ] - [ 0.0017734600000000, 0.0002845800000000, -0.0010651200000000 ] - [ 0.0007066500000000, -0.0031158600000000, 0.0013870100000000 ] - [ -0.0000096500000000, -0.0013274300000000, -0.0000295000000000 ] - [ -0.0000715100000000, -0.0009496200000000, -0.0002823700000000 ] - [ 0.0011382300000000, -0.0045039700000000, 0.0016498700000000 ] - [ 0.0018107700000000, 0.0014180400000000, -0.0005066700000000 ] - [ 0.0004883100000000, 0.0095563600000000, 0.0019331600000000 ] - [ -0.0039741000000000, 0.0071234700000000, 0.0031493500000000 ] - [ 0.0023024000000000, 0.0017830800000000, 0.0007165200000000 ] - [ 0.0007910500000000, -0.0031479800000000, -0.0012509500000000 ] - [ -0.0006371900000000, -0.0012634000000000, 0.0000605500000000 ] - [ 0.0010280200000000, 0.0021314000000000, -0.0046051100000000 ] - [ -0.0013103700000000, 0.0033957900000000, 0.0061676300000000 ] - [ -0.0000243700000000, -0.0023314700000000, 0.0003425400000000 ] - [ 0.0000331900000000, -0.0033570500000000, -0.0010222300000000 ] - [ -0.0050249900000000, -0.0090826100000000, -0.0012815700000000 ] - [ 0.0016542700000000, -0.0030536900000000, 0.0000038200000000 ] - [ -0.0112990700000000, 0.0207148800000000, -0.0016635900000000 ] - [ -0.0006620700000000, 0.0050072200000000, 0.0008038700000000 ] - [ 0.0001806200000000, -0.0031579000000000, -0.0005649300000000 ] - [ 0.0000580400000000, -0.0033196000000000, 0.0009135700000000 ] - [ -0.0003341200000000, 0.0036470400000000, 0.0035471800000000 ] - [ -0.0003615000000000, 0.0030749100000000, -0.0052574500000000 ] - [ 0.0005733300000000, 0.0028350400000000, -0.0007483700000000 ] - [ -0.0309966700000000, 0.0722774100000000, 0.0099402600000000 ] - [ 0.0020677500000000, -0.0054300200000000, -0.0009222200000000 ] - [ -0.0046377400000000, -0.0091349800000000, 0.0015833300000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0039241900000000, -0.0018998200000000, -0.0143395100000000 ] - [ 0.0002101000000000, 0.0011675000000000, 0.0007655700000000 ] - [ -0.0007188500000000, -0.0019740100000000, 0.0008564600000000 ] - [ 0.0004269100000000, -0.0014149600000000, 0.0000356300000000 ] - [ -0.0003699700000000, -0.0014716500000000, -0.0013115000000000 ] - [ 0.0003883300000000, -0.0008721300000000, 0.0003330900000000 ] - [ 0.0010986300000000, 0.0005540700000000, 0.0088498200000000 ] - [ 0.0001970100000000, 0.0012874800000000, -0.0000321200000000 ] - [ -0.0008148000000000, 0.0006546700000000, -0.0015511400000000 ] - [ 0.0088014200000000, -0.0045254500000000, 0.0112094700000000 ] - [ 0.0005372700000000, -0.0013750300000000, -0.0000767600000000 ] - [ -0.0009631800000000, -0.0030882800000000, -0.0002876100000000 ] - [ 0.0050159500000000, 0.0006545800000000, -0.0084743900000000 ] - [ -0.0022312300000000, 0.0017137900000000, -0.0001529700000000 ] - [ -0.0007747400000000, -0.0021547900000000, 0.0008501400000000 ] - [ 0.0006447500000000, -0.0015678000000000, -0.0001363400000000 ] - [ 0.0006673300000000, -0.0006658200000000, -0.0002914600000000 ] - [ 0.0004032900000000, -0.0007865400000000, 0.0009458100000000 ] - [ 0.0002921500000000, -0.0005389600000000, -0.0001664700000000 ] - [ 0.0000917200000000, -0.0003058300000000, -0.0005850100000000 ] - [ 0.0008687600000000, 0.0067308000000000, 0.0002417100000000 ] - [ 0.0044266500000000, 0.0070742300000000, -0.0008170400000000 ] - [ -0.0020674100000000, -0.0039878600000000, -0.0001702800000000 ] - [ -0.0008738100000000, -0.0021542300000000, 0.0000752700000000 ] - [ -0.0013108000000000, 0.0026685800000000, 0.0001350100000000 ] - [ -0.0008336300000000, 0.0037317400000000, -0.0011614000000000 ] - [ 0.0003237900000000, -0.0020105900000000, -0.0000653700000000 ] - [ 0.0001557900000000, -0.0024761200000000, 0.0003461500000000 ] - [ -0.0047584600000000, -0.0248685000000000, -0.0002416600000000 ] - [ 0.0004265400000000, -0.0003981000000000, -0.0001709400000000 ] - [ -0.0005063900000000, -0.0142850800000000, -0.0001814500000000 ] - [ 0.0017849600000000, 0.0000412800000000, -0.0002287100000000 ] - [ -0.0810754900000000, 0.1526357100000000, 0.0212515900000000 ] - [ -0.0003575400000000, 0.0021887300000000, 0.0001317500000000 ] - [ 0.0005863100000000, -0.0055244500000000, 0.0000163900000000 ] - [ 0.0001239100000000, -0.0012353700000000, 0.0000588500000000 ] - [ 0.0003737800000000, -0.0002889300000000, -0.0007221200000000 ] - [ 0.0002469900000000, -0.0005268600000000, 0.0013742500000000 ] - [ 0.0000101900000000, -0.0002952300000000, 0.0006861800000000 ] - [ 0.0008454700000000, -0.0005379800000000, -0.0017628700000000 ] - [ -0.0011039400000000, -0.0000445900000000, -0.0004359600000000 ] - [ 0.0057074100000000, -0.0054829400000000, -0.0014944900000000 ] - [ 0.0098966800000000, -0.0086797900000000, 0.0007968300000000 ] - [ -0.0032662700000000, -0.0017782100000000, 0.0009740700000000 ] - [ 0.0005890500000000, 0.0029952800000000, -0.0005883900000000 ] - [ 0.0005547700000000, 0.0029862900000000, 0.0007141500000000 ] - [ -0.0009769500000000, -0.0022353900000000, 0.0001172600000000 ] - [ -0.0012524900000000, -0.0025477300000000, 0.0001498900000000 ] - [ 0.0037992100000000, -0.0042993300000000, -0.0049873900000000 ] - [ -0.0014559100000000, -0.0020543800000000, -0.0000897900000000 ] - [ -0.0006788000000000, 0.0031229800000000, 0.0012228700000000 ] - [ 0.0000729800000000, 0.0011992800000000, 0.0000080100000000 ] - [ 0.0045197400000000, -0.0017234100000000, 0.0031893300000000 ] - [ -0.0013706800000000, -0.0007119400000000, 0.0007391800000000 ] - [ -0.0003048900000000, 0.0027031700000000, -0.0016931700000000 ] - [ 0.0004089300000000, 0.0009188700000000, -0.0002877800000000 ] - [ 0.0004720700000000, 0.0013551600000000, -0.0000378900000000 ] - [ -0.0007546500000000, 0.0049180800000000, -0.0019846800000000 ] - [ -0.0014115500000000, -0.0009973000000000, 0.0001853900000000 ] - [ 0.0000954300000000, -0.0089124700000000, -0.0019723300000000 ] - [ 0.0035040300000000, -0.0068338000000000, -0.0027438400000000 ] - [ -0.0026995500000000, -0.0013770100000000, -0.0003867500000000 ] - [ -0.0011818300000000, 0.0035603800000000, 0.0015560800000000 ] - [ 0.0002352800000000, 0.0016775800000000, 0.0002578100000000 ] - [ -0.0010314300000000, -0.0021367400000000, 0.0045943800000000 ] - [ 0.0013221500000000, -0.0034098400000000, -0.0061668000000000 ] - [ 0.0000217200000000, 0.0023395700000000, -0.0003406700000000 ] - [ -0.0000304100000000, 0.0033576000000000, 0.0010178700000000 ] - [ 0.0050599300000000, 0.0091071700000000, 0.0012922300000000 ] - [ -0.0016593400000000, 0.0030459200000000, -0.0000026200000000 ] - [ 0.0103165800000000, -0.0201758100000000, 0.0014536700000000 ] - [ 0.0006725800000000, -0.0049621000000000, -0.0007940100000000 ] - [ -0.0001811400000000, 0.0031476200000000, 0.0005716100000000 ] - [ -0.0000575800000000, 0.0033055700000000, -0.0009236000000000 ] - [ 0.0003246600000000, -0.0036373300000000, -0.0035527600000000 ] - [ 0.0003592500000000, -0.0030547400000000, 0.0052608900000000 ] - [ -0.0005864000000000, -0.0028729100000000, 0.0007505600000000 ] - [ 0.0343168600000000, -0.0762397800000000, -0.0109514000000000 ] - [ -0.0020542500000000, 0.0054340600000000, 0.0009185100000000 ] - [ 0.0045928600000000, 0.0091202000000000, -0.0015722800000000 ]- atom: 33 displacement: [ -0.0057377720144448, 0.0000000000000000, 0.0081901143038576 ] forces: - [ -0.0035256800000000, 0.0123842400000000, 0.0153704200000000 ] - [ -0.0010997000000000, -0.0004554400000000, -0.0005065500000000 ] - [ 0.0004014900000000, 0.0000619300000000, -0.0006456300000000 ] - [ -0.0005705800000000, 0.0006301800000000, -0.0006630400000000 ] - [ 0.0006846600000000, 0.0007335900000000, 0.0001672400000000 ] - [ -0.0004736200000000, 0.0004924500000000, 0.0009506000000000 ] - [ 0.0040401500000000, -0.0020679600000000, 0.0000907800000000 ] - [ -0.0013582000000000, -0.0003137800000000, 0.0024525400000000 ] - [ -0.0028962600000000, -0.0005848000000000, 0.0021780100000000 ] - [ 0.0051708900000000, -0.0026764200000000, -0.0026047200000000 ] - [ -0.0004829800000000, 0.0003907800000000, 0.0010098700000000 ] - [ 0.0007739100000000, 0.0009454500000000, -0.0002760700000000 ] - [ -0.0074245200000000, 0.0044028700000000, 0.0072366200000000 ] - [ 0.0011191800000000, -0.0009457400000000, -0.0016459700000000 ] - [ -0.0002304500000000, -0.0002105500000000, -0.0002502100000000 ] - [ 0.0000971600000000, 0.0001513200000000, -0.0006116800000000 ] - [ -0.0013005000000000, 0.0013401100000000, 0.0012360000000000 ] - [ 0.0010964600000000, 0.0000673800000000, 0.0001130900000000 ] - [ -0.0020898700000000, -0.0002808100000000, 0.0030512600000000 ] - [ 0.0016048100000000, 0.0001012400000000, 0.0005904300000000 ] - [ -0.0054469500000000, -0.0024970200000000, -0.0025187600000000 ] - [ -0.0176084800000000, 0.0022615300000000, 0.0008324500000000 ] - [ 0.0000546500000000, 0.0011822400000000, -0.0001306800000000 ] - [ -0.0001889200000000, 0.0003466200000000, -0.0001877700000000 ] - [ 0.0005046700000000, -0.0012463200000000, 0.0015431100000000 ] - [ 0.0000743800000000, -0.0002871200000000, 0.0049911400000000 ] - [ -0.0003287900000000, 0.0001156200000000, 0.0001679300000000 ] - [ -0.0003221400000000, -0.0001063600000000, 0.0000825300000000 ] - [ 0.0042124500000000, -0.0018261300000000, -0.0044988100000000 ] - [ -0.0008278800000000, -0.0002184800000000, -0.0001174500000000 ] - [ 0.0031627100000000, 0.0029622800000000, -0.0016977500000000 ] - [ -0.0018201500000000, -0.0012920000000000, 0.0000353500000000 ] - [ 0.0692626000000000, -0.0614180400000000, -0.0461253900000000 ] - [ -0.0034053100000000, 0.0004253300000000, -0.0001365900000000 ] - [ -0.0003043800000000, 0.0010629300000000, -0.0002106500000000 ] - [ -0.0011033700000000, 0.0007645400000000, 0.0001242400000000 ] - [ 0.0012665600000000, 0.0012924600000000, 0.0007469900000000 ] - [ 0.0009151500000000, -0.0011980300000000, 0.0014198500000000 ] - [ 0.0005144200000000, -0.0000641600000000, 0.0002216500000000 ] - [ 0.0006535900000000, 0.0017275900000000, 0.0012341000000000 ] - [ 0.0004644100000000, -0.0010153600000000, -0.0003495400000000 ] - [ -0.0013878200000000, 0.0037659600000000, -0.0009366800000000 ] - [ -0.0046681400000000, 0.0042910300000000, -0.0005456600000000 ] - [ 0.0004736700000000, -0.0034198500000000, -0.0012836400000000 ] - [ -0.0035331300000000, -0.0015599300000000, 0.0033328300000000 ] - [ 0.0006627200000000, -0.0004756800000000, 0.0001767300000000 ] - [ -0.0007794400000000, -0.0000859700000000, 0.0003935000000000 ] - [ -0.0000934400000000, 0.0001004900000000, 0.0000651200000000 ] - [ 0.0020623400000000, 0.0062800400000000, -0.0055840900000000 ] - [ 0.0001944900000000, -0.0002686000000000, 0.0002464300000000 ] - [ -0.0003126900000000, -0.0021123100000000, 0.0000916700000000 ] - [ -0.0001551300000000, -0.0003430300000000, 0.0001378300000000 ] - [ -0.0043834600000000, -0.0008265100000000, 0.0004547200000000 ] - [ 0.0032668000000000, -0.0015013700000000, -0.0027406000000000 ] - [ -0.0003799900000000, -0.0004382000000000, 0.0006679800000000 ] - [ 0.0008714300000000, -0.0001020800000000, -0.0006574700000000 ] - [ 0.0006852300000000, 0.0001424400000000, -0.0005282600000000 ] - [ -0.0002938900000000, 0.0000144900000000, 0.0003848700000000 ] - [ 0.0025979900000000, 0.0003198500000000, -0.0009537400000000 ] - [ -0.0031934500000000, 0.0015034400000000, 0.0055608900000000 ] - [ 0.0021901100000000, 0.0055075000000000, -0.0013331500000000 ] - [ 0.0004293500000000, -0.0003075300000000, 0.0016386200000000 ] - [ -0.0000082300000000, -0.0011424500000000, -0.0002194300000000 ] - [ -0.0003072000000000, 0.0001271900000000, 0.0003015600000000 ] - [ 0.0027580400000000, -0.0002230600000000, -0.0080719400000000 ] - [ -0.0024792800000000, 0.0020039800000000, -0.0010733800000000 ] - [ 0.0003029100000000, 0.0000371700000000, -0.0007396100000000 ] - [ -0.0006989500000000, -0.0009047700000000, -0.0003495300000000 ] - [ -0.0007498000000000, -0.0004974800000000, 0.0006043500000000 ] - [ 0.0012690200000000, -0.0011095000000000, 0.0002440600000000 ] - [ -0.0121644300000000, 0.0053398800000000, 0.0074217700000000 ] - [ 0.0052577300000000, 0.0056562200000000, 0.0016384500000000 ] - [ -0.0010506300000000, -0.0010605400000000, 0.0000980100000000 ] - [ 0.0015904100000000, 0.0001552300000000, -0.0011892900000000 ] - [ -0.0020250800000000, 0.0008426200000000, -0.0007512200000000 ] - [ 0.0028073500000000, -0.0015135400000000, -0.0084687200000000 ] - [ 0.0039269300000000, 0.0018639600000000, -0.0003626400000000 ] - [ -0.0349198600000000, 0.0267907000000000, 0.0283601900000000 ] - [ 0.0020130700000000, -0.0021465800000000, -0.0007293100000000 ] - [ -0.0030411100000000, 0.0001586400000000, 0.0020298300000000 ]- atom: 33 displacement: [ 0.0057377720144448, 0.0000000000000000, -0.0081901143038576 ] forces: - [ 0.0033875800000000, -0.0123132700000000, -0.0163798100000000 ] - [ 0.0009493400000000, 0.0007236000000000, -0.0002743800000000 ] - [ -0.0005630500000000, 0.0002079600000000, -0.0001240400000000 ] - [ 0.0004184200000000, -0.0003607900000000, -0.0001149800000000 ] - [ -0.0005309300000000, -0.0004644900000000, 0.0006199400000000 ] - [ 0.0006321000000000, -0.0002265100000000, -0.0001687800000000 ] - [ -0.0038855800000000, 0.0023284000000000, 0.0007310000000000 ] - [ 0.0015193800000000, 0.0005883400000000, -0.0016685600000000 ] - [ 0.0030318100000000, 0.0003136400000000, -0.0014183900000000 ] - [ -0.0050385300000000, 0.0024498300000000, 0.0033390000000000 ] - [ 0.0006406500000000, -0.0006569000000000, -0.0002336300000000 ] - [ -0.0006221900000000, -0.0012164100000000, 0.0010527100000000 ] - [ 0.0071972200000000, -0.0046129100000000, -0.0079868200000000 ] - [ -0.0012826500000000, 0.0006748700000000, 0.0008722300000000 ] - [ 0.0000796900000000, -0.0000634900000000, -0.0005387000000000 ] - [ -0.0002595500000000, -0.0004195200000000, -0.0001660400000000 ] - [ 0.0018189400000000, -0.0007876300000000, -0.0012395200000000 ] - [ -0.0005836400000000, 0.0005005800000000, -0.0001241000000000 ] - [ 0.0026151900000000, 0.0008679400000000, -0.0030674900000000 ] - [ -0.0010880400000000, 0.0004601000000000, -0.0005945100000000 ] - [ 0.0049520100000000, 0.0030724900000000, 0.0025073600000000 ] - [ 0.0173237900000000, -0.0017228800000000, -0.0008112500000000 ] - [ -0.0005585100000000, -0.0006112300000000, 0.0001343500000000 ] - [ -0.0003292400000000, 0.0002170900000000, 0.0001949800000000 ] - [ -0.0010345100000000, 0.0006890300000000, -0.0015415000000000 ] - [ -0.0005679700000000, -0.0002731300000000, -0.0049475700000000 ] - [ -0.0001885800000000, -0.0006803200000000, -0.0001626700000000 ] - [ -0.0001879100000000, -0.0004602400000000, -0.0000807000000000 ] - [ -0.0036922000000000, 0.0013507900000000, 0.0044918300000000 ] - [ 0.0013403300000000, -0.0003502400000000, 0.0001118100000000 ] - [ -0.0026367100000000, -0.0035757800000000, 0.0016790600000000 ] - [ 0.0023361800000000, 0.0007316600000000, -0.0000394500000000 ] - [ -0.0710727500000000, 0.0634852400000000, 0.0465491800000000 ] - [ 0.0023227300000000, 0.0002809700000000, 0.0003191300000000 ] - [ -0.0007889000000000, -0.0003552600000000, 0.0003965200000000 ] - [ 0.0000141000000000, -0.0000594700000000, 0.0000586000000000 ] - [ -0.0001882200000000, -0.0005952500000000, -0.0009338000000000 ] - [ 0.0001941100000000, 0.0018921900000000, -0.0015982700000000 ] - [ 0.0005693000000000, 0.0007697400000000, -0.0004015500000000 ] - [ 0.0004511400000000, -0.0010123100000000, -0.0014206700000000 ] - [ 0.0006356100000000, 0.0003056400000000, 0.0001623800000000 ] - [ 0.0024584300000000, -0.0044544900000000, 0.0007678400000000 ] - [ 0.0057691300000000, -0.0050023200000000, 0.0003743500000000 ] - [ 0.0006051400000000, 0.0027207100000000, 0.0011133900000000 ] - [ 0.0024452400000000, 0.0008575500000000, -0.0031457100000000 ] - [ -0.0017529400000000, -0.0002298600000000, 0.0000069600000000 ] - [ -0.0003103000000000, -0.0006201600000000, -0.0002107100000000 ] - [ -0.0009975200000000, -0.0008060800000000, 0.0001191300000000 ] - [ -0.0023606300000000, -0.0066689300000000, 0.0057402800000000 ] - [ -0.0006031900000000, -0.0001474100000000, 0.0000707400000000 ] - [ -0.0000823200000000, 0.0017063600000000, 0.0002182400000000 ] - [ -0.0002477100000000, -0.0000682900000000, 0.0001817800000000 ] - [ 0.0047825400000000, 0.0003997600000000, -0.0008023500000000 ] - [ -0.0028779500000000, 0.0010985100000000, 0.0024189000000000 ] - [ 0.0007786100000000, 0.0000298500000000, -0.0009910700000000 ] - [ -0.0004729100000000, -0.0003148800000000, 0.0003350000000000 ] - [ -0.0002849200000000, 0.0002759800000000, 0.0002123500000000 ] - [ 0.0006941000000000, 0.0003846600000000, -0.0006958300000000 ] - [ -0.0021922000000000, 0.0000882800000000, 0.0006418500000000 ] - [ 0.0036347700000000, -0.0010485500000000, -0.0058424400000000 ] - [ -0.0027723300000000, -0.0052173300000000, 0.0018527400000000 ] - [ -0.0008084100000000, 0.0007241900000000, -0.0013254300000000 ] - [ -0.0003974600000000, 0.0015532400000000, 0.0005487300000000 ] - [ -0.0000886200000000, 0.0002849100000000, 0.0000160800000000 ] - [ -0.0027472500000000, 0.0002312200000000, 0.0080919800000000 ] - [ 0.0024474500000000, -0.0019892900000000, 0.0011044300000000 ] - [ -0.0002934800000000, -0.0000463000000000, 0.0007396100000000 ] - [ 0.0006915300000000, 0.0009064700000000, 0.0003531000000000 ] - [ 0.0007234800000000, 0.0004781000000000, -0.0006064500000000 ] - [ -0.0012642900000000, 0.0011126400000000, -0.0002477800000000 ] - [ 0.0119807000000000, -0.0051728300000000, -0.0075724000000000 ] - [ -0.0052584100000000, -0.0056748500000000, -0.0016510200000000 ] - [ 0.0010632100000000, 0.0010629200000000, -0.0001010400000000 ] - [ -0.0015989500000000, -0.0001395600000000, 0.0011924400000000 ] - [ 0.0020392100000000, -0.0008502200000000, 0.0007274700000000 ] - [ -0.0028216800000000, 0.0014937700000000, 0.0084554000000000 ] - [ -0.0039367200000000, -0.0018657000000000, 0.0003812000000000 ] - [ 0.0356847000000000, -0.0281849200000000, -0.0283515800000000 ] - [ -0.0020258800000000, 0.0021495700000000, 0.0007386600000000 ] - [ 0.0030678700000000, -0.0001488200000000, -0.0020417400000000 ]- atom: 49 displacement: [ 0.0099999999140822, 0.0000000000000000, 0.0000013108611673 ] forces: - [ 0.0065896200000000, -0.0010977200000000, 0.0002762500000000 ] - [ -0.0016557900000000, 0.0002972600000000, -0.0005759400000000 ] - [ 0.0039529300000000, 0.0013815000000000, 0.0001932800000000 ] - [ -0.0016622900000000, -0.0001047600000000, -0.0006584300000000 ] - [ 0.0001562800000000, -0.0002194000000000, 0.0002424600000000 ] - [ -0.0001489400000000, 0.0004031600000000, 0.0005175900000000 ] - [ 0.0142143300000000, -0.0005479900000000, -0.0008446000000000 ] - [ -0.0102977800000000, -0.0010472500000000, 0.0013581100000000 ] - [ 0.0004247100000000, -0.0002485900000000, 0.0006775200000000 ] - [ 0.0012252300000000, -0.0000547100000000, -0.0004424900000000 ] - [ 0.0003503500000000, -0.0002022100000000, 0.0012987200000000 ] - [ 0.0007517900000000, -0.0006971300000000, -0.0011330000000000 ] - [ -0.0012750800000000, -0.0001977200000000, 0.0058251500000000 ] - [ -0.0012094600000000, 0.0000186600000000, -0.0054973400000000 ] - [ -0.0001710200000000, -0.0002365500000000, 0.0002292900000000 ] - [ -0.0000579100000000, -0.0001267400000000, -0.0009755300000000 ] - [ 0.0013379400000000, 0.0003938600000000, 0.0000918500000000 ] - [ -0.0002842200000000, 0.0001062200000000, -0.0002202800000000 ] - [ 0.0073962700000000, 0.0012387300000000, -0.0014506100000000 ] - [ -0.0038859200000000, 0.0021193300000000, -0.0017987900000000 ] - [ -0.0031421200000000, -0.0014618600000000, 0.0010212400000000 ] - [ 0.0049636000000000, 0.0052054200000000, -0.0039407100000000 ] - [ -0.0010928700000000, 0.0005892800000000, 0.0004940500000000 ] - [ 0.0000801500000000, -0.0014687400000000, -0.0002990200000000 ] - [ 0.0018002100000000, -0.0036202000000000, -0.0065797200000000 ] - [ -0.0030650000000000, 0.0010759300000000, 0.0018404100000000 ] - [ 0.0005456300000000, -0.0005821700000000, -0.0001239500000000 ] - [ -0.0007037300000000, -0.0002533900000000, 0.0001903800000000 ] - [ 0.0000116300000000, -0.0016197900000000, 0.0007858200000000 ] - [ -0.0002308600000000, -0.0001073900000000, -0.0004445400000000 ] - [ 0.0024609600000000, 0.0039229000000000, 0.0039187200000000 ] - [ -0.0018830100000000, -0.0017699300000000, -0.0013097500000000 ] - [ 0.0034827200000000, -0.0036343500000000, 0.0056520100000000 ] - [ -0.0028422500000000, 0.0016172600000000, -0.0010344500000000 ] - [ -0.0000383100000000, 0.0008279300000000, 0.0003104200000000 ] - [ -0.0008490400000000, 0.0000801300000000, -0.0000664100000000 ] - [ 0.0008618700000000, -0.0001542600000000, -0.0005758400000000 ] - [ -0.0000398700000000, 0.0005630900000000, 0.0003173500000000 ] - [ 0.0016017000000000, 0.0046622200000000, -0.0049206900000000 ] - [ -0.0019391100000000, -0.0012238400000000, 0.0019226000000000 ] - [ -0.0000932300000000, -0.0006219900000000, 0.0000521400000000 ] - [ 0.0018576800000000, 0.0005883900000000, 0.0002242400000000 ] - [ -0.0024285700000000, 0.0012522300000000, 0.0007411300000000 ] - [ 0.0091165800000000, -0.0000760900000000, 0.0018010500000000 ] - [ 0.0020799400000000, 0.0033467000000000, 0.0048437500000000 ] - [ -0.0044620100000000, -0.0028435300000000, -0.0018948500000000 ] - [ -0.0001630800000000, -0.0013383800000000, 0.0005958400000000 ] - [ -0.0011833300000000, 0.0000799600000000, -0.0004859400000000 ] - [ -0.0690846300000000, -0.0102345000000000, -0.0000105600000000 ] - [ 0.0051968700000000, -0.0001777300000000, 0.0001164500000000 ] - [ -0.0011407000000000, 0.0001914000000000, 0.0001384500000000 ] - [ 0.0005179200000000, -0.0001391200000000, 0.0001495400000000 ] - [ 0.0031159300000000, 0.0048407000000000, -0.0003592700000000 ] - [ 0.0033123800000000, -0.0059830800000000, 0.0000706800000000 ] - [ 0.0031115900000000, -0.0058041900000000, -0.0004919200000000 ] - [ 0.0033108300000000, 0.0055783100000000, 0.0001134700000000 ] - [ 0.0001725300000000, 0.0002963100000000, -0.0001523100000000 ] - [ 0.0000598300000000, 0.0003287200000000, -0.0002032000000000 ] - [ -0.0023249700000000, -0.0004922400000000, -0.0000382700000000 ] - [ -0.0010663500000000, -0.0004266800000000, -0.0001728000000000 ] - [ 0.0009870600000000, -0.0001958400000000, -0.0024765000000000 ] - [ 0.0008865600000000, 0.0005306500000000, 0.0027496700000000 ] - [ 0.0003333800000000, 0.0005611300000000, -0.0016152100000000 ] - [ 0.0004658900000000, -0.0001476400000000, 0.0019749400000000 ] - [ -0.0101902600000000, 0.0010132700000000, 0.0007990500000000 ] - [ 0.0029419000000000, 0.0000041200000000, 0.0002704300000000 ] - [ -0.0075398300000000, 0.0017021800000000, -0.0005846800000000 ] - [ 0.0027658200000000, -0.0003390000000000, 0.0005128600000000 ] - [ 0.0003198000000000, 0.0003206800000000, -0.0005490000000000 ] - [ 0.0003543400000000, 0.0001412000000000, 0.0007825100000000 ] - [ 0.0139825600000000, -0.0009267700000000, -0.0172302300000000 ] - [ 0.0136890500000000, 0.0011729300000000, 0.0166080300000000 ] - [ 0.0000042200000000, 0.0002067100000000, 0.0008291700000000 ] - [ 0.0002731900000000, 0.0001614100000000, -0.0009768200000000 ] - [ 0.0154379900000000, -0.0009365500000000, 0.0197095900000000 ] - [ 0.0157010800000000, 0.0014704200000000, -0.0188744000000000 ] - [ 0.0029117700000000, 0.0001728500000000, -0.0000630100000000 ] - [ -0.0126648600000000, 0.0006393700000000, -0.0011932200000000 ] - [ 0.0028224200000000, -0.0003685100000000, -0.0003059500000000 ] - [ -0.0091206300000000, 0.0026260200000000, 0.0003240100000000 ]- atom: 49 displacement: [ -0.0099999999140822, 0.0000000000000000, -0.0000013108611673 ] forces: - [ -0.0067821400000000, 0.0013379300000000, -0.0010571100000000 ] - [ 0.0015019600000000, -0.0000200600000000, -0.0002024800000000 ] - [ -0.0041338800000000, -0.0010773300000000, -0.0009704100000000 ] - [ 0.0015066300000000, 0.0003673000000000, -0.0001185200000000 ] - [ -0.0000064200000000, 0.0004894400000000, 0.0005345200000000 ] - [ 0.0003093600000000, -0.0001334800000000, 0.0002600600000000 ] - [ -0.0153395600000000, 0.0009868200000000, 0.0015744000000000 ] - [ 0.0103861200000000, 0.0013053400000000, -0.0005506700000000 ] - [ -0.0002688100000000, -0.0000157600000000, 0.0000882400000000 ] - [ -0.0010712000000000, -0.0002130700000000, 0.0012353200000000 ] - [ -0.0001972400000000, -0.0000691400000000, -0.0005315400000000 ] - [ -0.0006024800000000, 0.0004333800000000, 0.0019325400000000 ] - [ 0.0011212900000000, -0.0000707700000000, -0.0066297500000000 ] - [ 0.0010583700000000, -0.0002861200000000, 0.0047237100000000 ] - [ 0.0000135100000000, -0.0000344900000000, -0.0010084800000000 ] - [ -0.0000986500000000, -0.0001438600000000, 0.0002010300000000 ] - [ -0.0008193200000000, 0.0001679800000000, -0.0000994200000000 ] - [ 0.0007966600000000, 0.0004624400000000, 0.0002179100000000 ] - [ -0.0067483100000000, -0.0005128900000000, 0.0012380300000000 ] - [ 0.0044150800000000, -0.0015639700000000, 0.0018008600000000 ] - [ 0.0026413100000000, 0.0020441000000000, -0.0010271600000000 ] - [ -0.0053209000000000, -0.0047366600000000, 0.0040662700000000 ] - [ 0.0005786200000000, -0.0000315400000000, -0.0004944100000000 ] - [ -0.0005858700000000, 0.0020469400000000, 0.0003030800000000 ] - [ -0.0023935600000000, 0.0030641200000000, 0.0065875400000000 ] - [ 0.0025559200000000, -0.0016309400000000, -0.0018223400000000 ] - [ -0.0010628700000000, 0.0000162400000000, 0.0001253400000000 ] - [ 0.0001923600000000, -0.0003146400000000, -0.0001839400000000 ] - [ 0.0004933100000000, 0.0010477900000000, -0.0007841600000000 ] - [ 0.0007511700000000, -0.0004539600000000, 0.0004386900000000 ] - [ -0.0019845000000000, -0.0045118700000000, -0.0039399700000000 ] - [ 0.0024003400000000, 0.0011974700000000, 0.0012992100000000 ] - [ -0.0046588000000000, 0.0043365200000000, -0.0054505600000000 ] - [ 0.0017550500000000, -0.0009037800000000, 0.0012117800000000 ] - [ -0.0010568600000000, -0.0001226500000000, -0.0001219100000000 ] - [ -0.0002376400000000, 0.0006214900000000, 0.0002486900000000 ] - [ 0.0002223400000000, 0.0008578500000000, 0.0003904300000000 ] - [ 0.0011367000000000, 0.0001446200000000, -0.0004992900000000 ] - [ -0.0005421100000000, -0.0039851100000000, 0.0047689100000000 ] - [ 0.0030355100000000, 0.0019199100000000, -0.0020936200000000 ] - [ 0.0011824500000000, -0.0000786700000000, -0.0002386600000000 ] - [ -0.0007605500000000, -0.0013049300000000, -0.0004038500000000 ] - [ 0.0035314700000000, -0.0019703900000000, -0.0009319200000000 ] - [ -0.0079449200000000, -0.0004689000000000, -0.0018178000000000 ] - [ -0.0030000100000000, -0.0041299100000000, -0.0047744500000000 ] - [ 0.0033928000000000, 0.0021583400000000, 0.0020960300000000 ] - [ -0.0009238000000000, 0.0006339800000000, -0.0004124200000000 ] - [ 0.0000910800000000, -0.0007927600000000, 0.0006737800000000 ] - [ 0.0697865900000000, 0.0094528300000000, 0.0004116900000000 ] - [ -0.0055900600000000, -0.0002363900000000, 0.0002046600000000 ] - [ 0.0007407900000000, -0.0006017600000000, 0.0001836000000000 ] - [ -0.0009185000000000, -0.0002718500000000, 0.0001696700000000 ] - [ -0.0027221600000000, -0.0053096800000000, 0.0000436900000000 ] - [ -0.0029120500000000, 0.0055315400000000, -0.0003860000000000 ] - [ -0.0027266500000000, 0.0054434800000000, 0.0001759000000000 ] - [ -0.0029135900000000, -0.0059472700000000, -0.0004292400000000 ] - [ 0.0002256200000000, 0.0001164800000000, -0.0001643100000000 ] - [ 0.0003383700000000, 0.0000837800000000, -0.0001208800000000 ] - [ 0.0027323700000000, 0.0009048600000000, -0.0002584200000000 ] - [ 0.0014701500000000, 0.0008386500000000, -0.0001816900000000 ] - [ -0.0013844700000000, 0.0006071500000000, 0.0027995900000000 ] - [ -0.0012923800000000, -0.0001214500000000, -0.0024443300000000 ] - [ -0.0007353500000000, -0.0001466000000000, 0.0019389800000000 ] - [ -0.0008740100000000, 0.0005638000000000, -0.0016664900000000 ] - [ 0.0102073200000000, -0.0009500500000000, -0.0007175400000000 ] - [ -0.0029515100000000, -0.0000185100000000, -0.0002815600000000 ] - [ 0.0075648500000000, -0.0017452600000000, 0.0006327500000000 ] - [ -0.0027689900000000, 0.0003523200000000, -0.0005242400000000 ] - [ -0.0003093100000000, -0.0003164600000000, 0.0005518500000000 ] - [ -0.0003656800000000, -0.0001402800000000, -0.0007847400000000 ] - [ -0.0141076100000000, 0.0009390400000000, 0.0174378000000000 ] - [ -0.0136276200000000, -0.0011668600000000, -0.0164483600000000 ] - [ 0.0000049300000000, -0.0002038200000000, -0.0008316200000000 ] - [ -0.0002818500000000, -0.0001594100000000, 0.0009787800000000 ] - [ -0.0155828600000000, 0.0009447700000000, -0.0199315700000000 ] - [ -0.0156339500000000, -0.0014635000000000, 0.0186759900000000 ] - [ -0.0029221000000000, -0.0001895700000000, 0.0000732000000000 ] - [ 0.0126870900000000, -0.0005543000000000, 0.0010988400000000 ] - [ -0.0028270400000000, 0.0003847400000000, 0.0003170400000000 ] - [ 0.0091606600000000, -0.0026827600000000, -0.0003745900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001634800000000, 0.0032346700000000, 0.0015685500000000 ] - [ 0.0004025800000000, 0.0004248800000000, -0.0000183800000000 ] - [ 0.0013746000000000, -0.0104091400000000, -0.0016520300000000 ] - [ -0.0007388700000000, -0.0002178100000000, -0.0008410700000000 ] - [ 0.0000772500000000, -0.0020196900000000, 0.0003116500000000 ] - [ 0.0002755900000000, -0.0015755600000000, 0.0003350600000000 ] - [ -0.0022312700000000, 0.0068712400000000, 0.0004942200000000 ] - [ -0.0016143200000000, 0.0043154800000000, 0.0003450200000000 ] - [ 0.0000764300000000, -0.0005149000000000, -0.0024212000000000 ] - [ 0.0000601700000000, -0.0011185100000000, 0.0026457100000000 ] - [ 0.0001922000000000, -0.0004618700000000, 0.0027692800000000 ] - [ 0.0000662400000000, -0.0011423200000000, -0.0020822800000000 ] - [ -0.0007230500000000, 0.0032297700000000, 0.0001988800000000 ] - [ -0.0006755000000000, 0.0024789300000000, -0.0009934600000000 ] - [ 0.0000328300000000, -0.0017140400000000, -0.0003299700000000 ] - [ 0.0000124100000000, -0.0016020600000000, -0.0004245700000000 ] - [ 0.0020116800000000, -0.0033774000000000, -0.0005289500000000 ] - [ 0.0000850500000000, -0.0009002400000000, -0.0000378800000000 ] - [ 0.0004090800000000, 0.0105992100000000, -0.0023682700000000 ] - [ 0.0007175400000000, 0.0013702500000000, -0.0000469500000000 ] - [ -0.0004680600000000, 0.0017429400000000, 0.0000547500000000 ] - [ 0.0040137300000000, 0.0047878000000000, 0.0040219300000000 ] - [ -0.0003447800000000, -0.0010710500000000, -0.0000739100000000 ] - [ -0.0023448300000000, -0.0036693100000000, -0.0010573100000000 ] - [ -0.0045449700000000, 0.0049753000000000, -0.0043460100000000 ] - [ 0.0008676700000000, 0.0013895400000000, 0.0000891800000000 ] - [ 0.0010560100000000, -0.0032112100000000, 0.0007145600000000 ] - [ -0.0002561100000000, -0.0016548900000000, -0.0000484800000000 ] - [ -0.0018590400000000, -0.0037459800000000, 0.0020630000000000 ] - [ 0.0002750500000000, -0.0013127000000000, -0.0001060200000000 ] - [ 0.0043774100000000, -0.0000392900000000, -0.0042619500000000 ] - [ -0.0002412300000000, 0.0005253500000000, 0.0000209200000000 ] - [ -0.0042637800000000, 0.0044341500000000, 0.0054033500000000 ] - [ -0.0007479000000000, 0.0022040500000000, -0.0001247200000000 ] - [ 0.0007902700000000, -0.0029810600000000, -0.0013127100000000 ] - [ -0.0001784800000000, -0.0010525300000000, 0.0001826900000000 ] - [ -0.0012314300000000, -0.0025557700000000, -0.0010504300000000 ] - [ 0.0007601400000000, -0.0007738300000000, -0.0000690200000000 ] - [ 0.0045868400000000, 0.0018680300000000, 0.0034838900000000 ] - [ -0.0012282400000000, 0.0008549500000000, 0.0002488400000000 ] - [ 0.0006081600000000, -0.0015062500000000, -0.0001305800000000 ] - [ 0.0028538200000000, -0.0050570400000000, 0.0012963600000000 ] - [ 0.0003885800000000, 0.0008623500000000, -0.0000545100000000 ] - [ 0.0019205800000000, 0.0090071900000000, 0.0025123900000000 ] - [ 0.0044351300000000, 0.0065642500000000, -0.0030245600000000 ] - [ -0.0010587400000000, 0.0012167100000000, 0.0003646700000000 ] - [ -0.0021210300000000, -0.0037068800000000, 0.0006394800000000 ] - [ -0.0006313200000000, -0.0018203500000000, 0.0001264600000000 ] - [ -0.0102611500000000, -0.0618761300000000, -0.0006860700000000 ] - [ -0.0001645600000000, -0.0016474900000000, 0.0001578100000000 ] - [ 0.0001973100000000, 0.0055443000000000, 0.0001217000000000 ] - [ -0.0001328400000000, 0.0010608500000000, 0.0001644900000000 ] - [ 0.0058017300000000, 0.0019214300000000, 0.0001414200000000 ] - [ -0.0055359200000000, 0.0035794000000000, 0.0002126400000000 ] - [ -0.0048963200000000, 0.0019158700000000, -0.0004443000000000 ] - [ 0.0059835900000000, 0.0035945500000000, -0.0003768400000000 ] - [ 0.0002887600000000, 0.0019853800000000, -0.0000476900000000 ] - [ 0.0003217500000000, 0.0024943300000000, -0.0003683500000000 ] - [ -0.0004994200000000, -0.0032314100000000, -0.0011190300000000 ] - [ -0.0004331400000000, -0.0040824200000000, 0.0008129100000000 ] - [ 0.0002025500000000, 0.0004896500000000, 0.0000429800000000 ] - [ -0.0005244000000000, 0.0006027900000000, -0.0003236000000000 ] - [ -0.0005546300000000, 0.0014495500000000, 0.0002962600000000 ] - [ 0.0001557900000000, 0.0012856000000000, 0.0004715900000000 ] - [ -0.0003959000000000, 0.0147915900000000, 0.0182296700000000 ] - [ 0.0000818700000000, 0.0000044200000000, -0.0009325600000000 ] - [ -0.0002956800000000, 0.0115421000000000, -0.0112455400000000 ] - [ 0.0002066000000000, 0.0007710500000000, 0.0009474700000000 ] - [ 0.0000167800000000, 0.0041028000000000, -0.0000639000000000 ] - [ -0.0004212500000000, 0.0041910000000000, -0.0001255900000000 ] - [ -0.0000129600000000, -0.0085381500000000, 0.0011852100000000 ] - [ 0.0026406800000000, -0.0112252000000000, 0.0016480000000000 ] - [ 0.0000404300000000, 0.0043619300000000, 0.0001232000000000 ] - [ -0.0003260700000000, 0.0046341300000000, 0.0000851900000000 ] - [ 0.0003890000000000, -0.0095495000000000, -0.0016175500000000 ] - [ 0.0032791600000000, -0.0144358300000000, -0.0016673600000000 ] - [ 0.0002580500000000, -0.0002856400000000, 0.0008436800000000 ] - [ -0.0005745900000000, 0.0166437700000000, -0.0213043400000000 ] - [ -0.0000035500000000, 0.0006606500000000, -0.0007343300000000 ] - [ -0.0002192100000000, 0.0134992700000000, 0.0130872100000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004565700000000, -0.0037216200000000, -0.0023386000000000 ] - [ -0.0005636900000000, -0.0001616600000000, -0.0007581500000000 ] - [ -0.0015061800000000, 0.0106218300000000, 0.0008541200000000 ] - [ 0.0005785500000000, 0.0004927500000000, 0.0000644000000000 ] - [ 0.0000843100000000, 0.0022884600000000, 0.0004687500000000 ] - [ -0.0001238300000000, 0.0018462000000000, 0.0004445600000000 ] - [ 0.0023513300000000, -0.0066077700000000, 0.0002732400000000 ] - [ 0.0017888900000000, -0.0040369100000000, 0.0004334800000000 ] - [ 0.0000786800000000, 0.0002386300000000, 0.0032157800000000 ] - [ 0.0000963100000000, 0.0008406100000000, -0.0018726900000000 ] - [ -0.0000376700000000, 0.0002009500000000, -0.0019817600000000 ] - [ 0.0000857200000000, 0.0008817800000000, 0.0028581500000000 ] - [ 0.0005678800000000, -0.0035025500000000, -0.0009712400000000 ] - [ 0.0005167500000000, -0.0027475200000000, 0.0002103700000000 ] - [ -0.0001906200000000, 0.0014445400000000, -0.0004471000000000 ] - [ -0.0001687700000000, 0.0013333700000000, -0.0003556800000000 ] - [ -0.0015096400000000, 0.0039491400000000, 0.0005317000000000 ] - [ 0.0004349400000000, 0.0014607000000000, 0.0000352100000000 ] - [ 0.0002852200000000, -0.0098577300000000, 0.0021154800000000 ] - [ -0.0002186700000000, -0.0007903000000000, 0.0000311200000000 ] - [ -0.0000533800000000, -0.0011938400000000, -0.0000482200000000 ] - [ -0.0044738700000000, -0.0043491500000000, -0.0039586800000000 ] - [ -0.0001656800000000, 0.0016409900000000, 0.0000782400000000 ] - [ 0.0018178000000000, 0.0042323700000000, 0.0010488100000000 ] - [ 0.0040151200000000, -0.0056222100000000, 0.0043117500000000 ] - [ -0.0013785000000000, -0.0019582900000000, -0.0000853600000000 ] - [ -0.0015646900000000, 0.0026449300000000, -0.0007034900000000 ] - [ -0.0002634900000000, 0.0010959600000000, 0.0000526000000000 ] - [ 0.0023824800000000, 0.0031850500000000, -0.0020829000000000 ] - [ 0.0002370800000000, 0.0007422600000000, 0.0001002200000000 ] - [ -0.0038436800000000, -0.0004947400000000, 0.0042399500000000 ] - [ 0.0007563000000000, -0.0010829100000000, -0.0000258300000000 ] - [ 0.0031724800000000, -0.0038144000000000, -0.0051980300000000 ] - [ -0.0003415500000000, -0.0015045000000000, 0.0003072800000000 ] - [ -0.0018743000000000, 0.0036824700000000, 0.0014830800000000 ] - [ -0.0009158000000000, 0.0017637400000000, 0.0000011000000000 ] - [ 0.0023310200000000, 0.0032628400000000, 0.0008740500000000 ] - [ 0.0003255600000000, 0.0014717700000000, -0.0001133300000000 ] - [ -0.0034741200000000, -0.0011257600000000, -0.0036609200000000 ] - [ 0.0023267500000000, -0.0001415500000000, -0.0004345900000000 ] - [ 0.0004856500000000, 0.0007977800000000, -0.0000534800000000 ] - [ -0.0017752300000000, 0.0043642900000000, -0.0014946100000000 ] - [ 0.0006925400000000, -0.0015531500000000, -0.0001245200000000 ] - [ -0.0006289800000000, -0.0094625000000000, -0.0023926200000000 ] - [ -0.0054644200000000, -0.0073933100000000, 0.0031371200000000 ] - [ -0.0000477300000000, -0.0019434400000000, -0.0001865300000000 ] - [ 0.0010218000000000, 0.0030007800000000, -0.0004499200000000 ] - [ -0.0004552000000000, 0.0011200200000000, 0.0000576900000000 ] - [ 0.0094345900000000, 0.0623461600000000, 0.0009318700000000 ] - [ -0.0002236000000000, 0.0012379500000000, 0.0001580000000000 ] - [ -0.0005965000000000, -0.0059474400000000, 0.0001952900000000 ] - [ -0.0002657700000000, -0.0014743300000000, 0.0001544100000000 ] - [ -0.0054455200000000, -0.0023351800000000, -0.0004642100000000 ] - [ 0.0059900100000000, -0.0040097500000000, -0.0005362900000000 ] - [ 0.0052545300000000, -0.0023406000000000, 0.0001213900000000 ] - [ -0.0055309000000000, -0.0039946600000000, 0.0000542600000000 ] - [ 0.0001091500000000, -0.0015733000000000, -0.0002749500000000 ] - [ 0.0000769200000000, -0.0020811200000000, 0.0000558500000000 ] - [ 0.0008976100000000, 0.0036371500000000, 0.0008241200000000 ] - [ 0.0008322600000000, 0.0044885800000000, -0.0011456400000000 ] - [ -0.0006006800000000, -0.0000660300000000, 0.0002790100000000 ] - [ 0.0001272000000000, -0.0001792600000000, 0.0006480600000000 ] - [ 0.0001527900000000, -0.0010454100000000, 0.0000280400000000 ] - [ -0.0005555900000000, -0.0008822400000000, -0.0001526800000000 ] - [ 0.0003933100000000, -0.0148953800000000, -0.0184601200000000 ] - [ -0.0000775300000000, 0.0000111400000000, 0.0009322200000000 ] - [ 0.0003028800000000, -0.0114801700000000, 0.0111152500000000 ] - [ -0.0002048900000000, -0.0007869100000000, -0.0009460000000000 ] - [ -0.0000273200000000, -0.0041044000000000, 0.0000641500000000 ] - [ 0.0004346100000000, -0.0041910800000000, 0.0001301800000000 ] - [ 0.0000767200000000, 0.0085257800000000, -0.0012670200000000 ] - [ -0.0026843700000000, 0.0112211700000000, -0.0016850600000000 ] - [ -0.0000513500000000, -0.0043654300000000, -0.0001245600000000 ] - [ 0.0003408200000000, -0.0046333800000000, -0.0000894900000000 ] - [ -0.0003196200000000, 0.0095309900000000, 0.0017158400000000 ] - [ -0.0033338600000000, 0.0144347400000000, 0.0017117400000000 ] - [ -0.0002575900000000, 0.0003016800000000, -0.0008475600000000 ] - [ 0.0005736800000000, -0.0167754600000000, 0.0215816900000000 ] - [ 0.0000044500000000, -0.0006776800000000, 0.0007326500000000 ] - [ 0.0002366300000000, -0.0134344700000000, -0.0129304100000000 ]- atom: 49 displacement: [ -0.0057377720144448, 0.0000000000000000, 0.0081901143038576 ] forces: - [ -0.0038570300000000, 0.0013769900000000, 0.0068218000000000 ] - [ 0.0008786800000000, -0.0000460100000000, -0.0001628200000000 ] - [ -0.0020656400000000, -0.0010105400000000, 0.0040289900000000 ] - [ 0.0009084200000000, 0.0002882000000000, -0.0001985300000000 ] - [ 0.0000899100000000, 0.0003456300000000, 0.0011102400000000 ] - [ 0.0003038700000000, -0.0000264500000000, 0.0008291100000000 ] - [ -0.0087095200000000, 0.0007058600000000, 0.0076342700000000 ] - [ 0.0067133800000000, 0.0007628100000000, 0.0042567300000000 ] - [ 0.0002190900000000, -0.0006976400000000, -0.0016074600000000 ] - [ -0.0012131600000000, 0.0011276100000000, -0.0018059800000000 ] - [ 0.0000378000000000, 0.0006458500000000, -0.0019344900000000 ] - [ -0.0005882200000000, -0.0010110800000000, -0.0012934600000000 ] - [ 0.0029106200000000, -0.0003786800000000, -0.0079910400000000 ] - [ -0.0019903200000000, 0.0000803700000000, -0.0012656700000000 ] - [ 0.0003355500000000, -0.0001103700000000, -0.0012695900000000 ] - [ -0.0005974300000000, -0.0001221100000000, -0.0006846700000000 ] - [ 0.0003243000000000, -0.0010481700000000, 0.0003411900000000 ] - [ 0.0002972900000000, 0.0003906700000000, -0.0000144600000000 ] - [ -0.0046860300000000, -0.0021069800000000, 0.0076748900000000 ] - [ 0.0017907800000000, -0.0007087700000000, 0.0009425700000000 ] - [ 0.0026194400000000, 0.0018704700000000, -0.0005858400000000 ] - [ -0.0056535900000000, 0.0009397100000000, 0.0034399900000000 ] - [ 0.0006306000000000, 0.0002884600000000, -0.0003677500000000 ] - [ -0.0013100300000000, -0.0007364700000000, 0.0004499700000000 ] - [ -0.0071937900000000, -0.0006162800000000, 0.0006535600000000 ] - [ 0.0034466400000000, -0.0011327000000000, -0.0021452300000000 ] - [ -0.0014508300000000, 0.0008232600000000, 0.0001727000000000 ] - [ 0.0003561000000000, -0.0003210600000000, -0.0003567400000000 ] - [ 0.0011815600000000, 0.0021995700000000, -0.0003117000000000 ] - [ 0.0000043000000000, -0.0005185300000000, 0.0000082300000000 ] - [ 0.0024202000000000, -0.0061090700000000, -0.0046223900000000 ] - [ -0.0001684300000000, -0.0001728000000000, 0.0001080300000000 ] - [ 0.0008249200000000, 0.0068195200000000, -0.0060396900000000 ] - [ -0.0008114400000000, -0.0001656600000000, -0.0002918900000000 ] - [ -0.0004939100000000, -0.0007904900000000, 0.0001503500000000 ] - [ -0.0007527200000000, 0.0006312300000000, -0.0001100700000000 ] - [ -0.0008158900000000, -0.0006188300000000, 0.0001869800000000 ] - [ 0.0012595100000000, 0.0001279000000000, -0.0005583800000000 ] - [ -0.0040206500000000, 0.0006229300000000, 0.0005355300000000 ] - [ 0.0043999700000000, 0.0019869800000000, -0.0021188600000000 ] - [ 0.0012056500000000, -0.0002954900000000, -0.0003382400000000 ] - [ -0.0004076700000000, 0.0005829300000000, 0.0001283400000000 ] - [ 0.0032314200000000, -0.0015651900000000, -0.0006854500000000 ] - [ -0.0015937500000000, 0.0011723000000000, 0.0065135000000000 ] - [ 0.0019551000000000, -0.0049608500000000, -0.0016614200000000 ] - [ -0.0000863800000000, 0.0006274700000000, 0.0014627000000000 ] - [ 0.0001663100000000, 0.0013589700000000, 0.0000682200000000 ] - [ -0.0004327500000000, -0.0005234000000000, 0.0003910100000000 ] - [ 0.0393512700000000, 0.0046476200000000, -0.0483384000000000 ] - [ -0.0033223000000000, -0.0002230800000000, -0.0001554200000000 ] - [ 0.0003208800000000, -0.0004610500000000, -0.0008278300000000 ] - [ -0.0006196000000000, -0.0002398300000000, 0.0001289600000000 ] - [ -0.0017411300000000, -0.0028883500000000, -0.0017271600000000 ] - [ -0.0013698100000000, 0.0032691100000000, -0.0031365800000000 ] - [ -0.0016360300000000, 0.0027707700000000, -0.0016514800000000 ] - [ -0.0014017300000000, -0.0038133900000000, -0.0031621100000000 ] - [ 0.0002178800000000, 0.0002482300000000, 0.0002703100000000 ] - [ 0.0002472700000000, -0.0000373300000000, 0.0004592200000000 ] - [ 0.0017232700000000, -0.0001864100000000, 0.0066298700000000 ] - [ 0.0009453600000000, 0.0013765000000000, 0.0070275700000000 ] - [ -0.0030391600000000, 0.0005263600000000, 0.0040144100000000 ] - [ 0.0013001500000000, 0.0004196700000000, 0.0010042000000000 ] - [ -0.0019640600000000, -0.0001001900000000, 0.0027986600000000 ] - [ 0.0009049600000000, 0.0001531400000000, 0.0006540800000000 ] - [ 0.0065428700000000, 0.0139061600000000, 0.0026355200000000 ] - [ -0.0017365200000000, 0.0006578800000000, 0.0011830000000000 ] - [ 0.0054518300000000, -0.0108325600000000, 0.0016498000000000 ] - [ -0.0019886400000000, -0.0002023300000000, 0.0008400400000000 ] - [ -0.0012217200000000, -0.0004116200000000, 0.0001431300000000 ] - [ 0.0010315800000000, 0.0000451800000000, -0.0002340700000000 ] - [ -0.0201436300000000, 0.0016802700000000, 0.0119362800000000 ] - [ 0.0056290000000000, 0.0001258000000000, -0.0049715600000000 ] - [ 0.0011495100000000, 0.0000997500000000, -0.0007511000000000 ] - [ -0.0014283500000000, -0.0001269000000000, 0.0008296400000000 ] - [ 0.0046930600000000, -0.0013829600000000, -0.0098332900000000 ] - [ -0.0247759600000000, -0.0014349800000000, 0.0156916900000000 ] - [ -0.0016330300000000, -0.0004231700000000, 0.0012026800000000 ] - [ 0.0065961600000000, -0.0173141400000000, 0.0036394200000000 ] - [ -0.0013210900000000, 0.0004136900000000, 0.0013090000000000 ] - [ 0.0036255200000000, 0.0097561200000000, 0.0012544700000000 ]- atom: 49 displacement: [ 0.0057377720144448, 0.0000000000000000, -0.0081901143038576 ] forces: - [ 0.0036922200000000, -0.0011634400000000, -0.0075980000000000 ] - [ -0.0010352900000000, 0.0003186400000000, -0.0006155000000000 ] - [ 0.0019022400000000, 0.0013129800000000, -0.0048063600000000 ] - [ -0.0010659800000000, -0.0000213300000000, -0.0005790400000000 ] - [ 0.0000617200000000, -0.0000783800000000, -0.0003320200000000 ] - [ -0.0001454300000000, 0.0002959200000000, -0.0000556300000000 ] - [ 0.0084757600000000, -0.0003856300000000, -0.0068956100000000 ] - [ -0.0065781000000000, -0.0004935100000000, -0.0035342100000000 ] - [ -0.0000552900000000, 0.0004339400000000, 0.0023868800000000 ] - [ 0.0013555300000000, -0.0013913000000000, 0.0025893300000000 ] - [ 0.0001238700000000, -0.0009212500000000, 0.0027180800000000 ] - [ 0.0007302300000000, 0.0007406800000000, 0.0020822400000000 ] - [ -0.0030753200000000, 0.0001101300000000, 0.0072296300000000 ] - [ 0.0018296700000000, -0.0003481900000000, 0.0004953400000000 ] - [ -0.0004926200000000, -0.0001620300000000, 0.0004922900000000 ] - [ 0.0004412600000000, -0.0001479100000000, -0.0000893800000000 ] - [ 0.0001958300000000, 0.0016161000000000, -0.0003517000000000 ] - [ 0.0002140500000000, 0.0001745000000000, 0.0000101200000000 ] - [ 0.0056065000000000, 0.0031199500000000, -0.0082506200000000 ] - [ -0.0012909400000000, 0.0012808100000000, -0.0009556000000000 ] - [ -0.0031210100000000, -0.0012929500000000, 0.0005980400000000 ] - [ 0.0051678100000000, -0.0004197200000000, -0.0033720000000000 ] - [ -0.0011450800000000, 0.0002723200000000, 0.0003749400000000 ] - [ 0.0008020000000000, 0.0013145400000000, -0.0004454500000000 ] - [ 0.0066928100000000, 0.0000376000000000, -0.0007121900000000 ] - [ -0.0039746600000000, 0.0005779700000000, 0.0021492900000000 ] - [ 0.0009431900000000, -0.0013940100000000, -0.0001706800000000 ] - [ -0.0008731500000000, -0.0002452500000000, 0.0003611100000000 ] - [ -0.0006748100000000, -0.0027561300000000, 0.0003169500000000 ] - [ 0.0005172600000000, -0.0000445400000000, -0.0000142000000000 ] - [ -0.0019103400000000, 0.0054734600000000, 0.0045970800000000 ] - [ 0.0006992500000000, -0.0003871700000000, -0.0001141000000000 ] - [ -0.0020351600000000, -0.0061367700000000, 0.0063788900000000 ] - [ -0.0002625700000000, 0.0008719400000000, 0.0004761200000000 ] - [ -0.0006019600000000, 0.0014877400000000, 0.0000398600000000 ] - [ -0.0003318200000000, 0.0000711600000000, 0.0002941000000000 ] - [ 0.0019105500000000, 0.0013235800000000, -0.0003736700000000 ] - [ -0.0001703100000000, 0.0005798300000000, 0.0003739200000000 ] - [ 0.0051268200000000, 0.0000881900000000, -0.0007341300000000 ] - [ -0.0033216200000000, -0.0012943700000000, 0.0019354200000000 ] - [ -0.0001161000000000, -0.0004073600000000, 0.0001559200000000 ] - [ 0.0015055100000000, -0.0013076400000000, -0.0003041500000000 ] - [ -0.0021293200000000, 0.0008506100000000, 0.0005104500000000 ] - [ 0.0027406500000000, -0.0018002800000000, -0.0066366000000000 ] - [ -0.0028555800000000, 0.0041545500000000, 0.0016298100000000 ] - [ -0.0010130600000000, -0.0013384100000000, -0.0012831800000000 ] - [ -0.0012569600000000, -0.0020716900000000, 0.0001124700000000 ] - [ -0.0006613000000000, -0.0001841000000000, -0.0002075500000000 ] - [ -0.0399949900000000, -0.0053320500000000, 0.0494171800000000 ] - [ 0.0029392200000000, -0.0001892700000000, 0.0004730200000000 ] - [ -0.0007219600000000, 0.0000546400000000, 0.0011514000000000 ] - [ 0.0002211400000000, -0.0001715800000000, 0.0001901700000000 ] - [ 0.0021551900000000, 0.0024723900000000, 0.0013947700000000 ] - [ 0.0017561800000000, -0.0036905900000000, 0.0028454400000000 ] - [ 0.0020434800000000, -0.0031865900000000, 0.0013184700000000 ] - [ 0.0017946600000000, 0.0034133500000000, 0.0028692100000000 ] - [ 0.0001774900000000, 0.0001649600000000, -0.0005891100000000 ] - [ 0.0001550100000000, 0.0004505700000000, -0.0007815300000000 ] - [ -0.0013571000000000, 0.0006035900000000, -0.0070112200000000 ] - [ -0.0005154600000000, -0.0009538900000000, -0.0072958300000000 ] - [ 0.0026440700000000, -0.0001279700000000, -0.0036976500000000 ] - [ -0.0017036600000000, -0.0000020700000000, -0.0006931600000000 ] - [ 0.0015610800000000, 0.0005252700000000, -0.0024754900000000 ] - [ -0.0013086600000000, 0.0002563000000000, -0.0003410700000000 ] - [ -0.0066232400000000, -0.0139683500000000, -0.0025864400000000 ] - [ 0.0017492300000000, -0.0006651600000000, -0.0011823800000000 ] - [ -0.0054972600000000, 0.0108803200000000, -0.0016297900000000 ] - [ 0.0020027700000000, 0.0002071900000000, -0.0008390600000000 ] - [ 0.0012249000000000, 0.0004148900000000, -0.0001480100000000 ] - [ -0.0010439600000000, -0.0000427800000000, 0.0002337700000000 ] - [ 0.0199179700000000, -0.0016607200000000, -0.0118657500000000 ] - [ -0.0057350500000000, -0.0001388700000000, 0.0049389700000000 ] - [ -0.0011468600000000, -0.0000974100000000, 0.0007522700000000 ] - [ 0.0014278300000000, 0.0001301400000000, -0.0008264000000000 ] - [ -0.0046455000000000, 0.0013772300000000, 0.0098844000000000 ] - [ 0.0250947200000000, 0.0014594600000000, -0.0158509600000000 ] - [ 0.0016199900000000, 0.0004165900000000, -0.0012023300000000 ] - [ -0.0064979600000000, 0.0172428500000000, -0.0037172600000000 ] - [ 0.0013095300000000, -0.0004065800000000, -0.0013090900000000 ] - [ -0.0035437200000000, -0.0097496100000000, -0.0013032400000000 ]- atom: 65 displacement: [ 0.0099999999140822, 0.0000000000000000, 0.0000013108611673 ] forces: - [ 0.0105654400000000, 0.0004481400000000, -0.0034258500000000 ] - [ -0.0032137900000000, 0.0001228100000000, -0.0009068100000000 ] - [ 0.0010815500000000, 0.0002277300000000, 0.0000118800000000 ] - [ -0.0010186700000000, 0.0000105800000000, -0.0006912000000000 ] - [ -0.0012260800000000, -0.0042930800000000, 0.0080904600000000 ] - [ -0.0032282000000000, 0.0029098400000000, -0.0042197100000000 ] - [ -0.0012424900000000, 0.0029270500000000, 0.0064921000000000 ] - [ -0.0031313200000000, -0.0033142700000000, -0.0051478800000000 ] - [ 0.0106804900000000, 0.0001742400000000, -0.0025463000000000 ] - [ -0.0030441300000000, -0.0001434500000000, -0.0001159200000000 ] - [ 0.0012407300000000, -0.0000395200000000, 0.0007882800000000 ] - [ -0.0008634000000000, -0.0002580400000000, 0.0000909400000000 ] - [ -0.0013900600000000, -0.0045855800000000, 0.0073214100000000 ] - [ -0.0033957300000000, 0.0026298900000000, -0.0050047200000000 ] - [ -0.0013909900000000, 0.0026629700000000, 0.0057038400000000 ] - [ -0.0032984200000000, -0.0035819700000000, -0.0059444000000000 ] - [ 0.0206751400000000, -0.0141333800000000, 0.0030787500000000 ] - [ -0.0079628700000000, 0.0004204800000000, 0.0010885700000000 ] - [ 0.0045265700000000, -0.0071899400000000, -0.0001862600000000 ] - [ -0.0019308900000000, 0.0016792100000000, 0.0002875800000000 ] - [ -0.0018912000000000, 0.0001642800000000, 0.0031880100000000 ] - [ 0.0023463300000000, 0.0011534600000000, -0.0025985500000000 ] - [ -0.0006289100000000, 0.0001353600000000, 0.0008520800000000 ] - [ -0.0000929500000000, 0.0002252800000000, -0.0012115900000000 ] - [ 0.0195495200000000, -0.0137327200000000, 0.0028980100000000 ] - [ -0.0084718300000000, -0.0001702500000000, 0.0010907800000000 ] - [ 0.0040194200000000, -0.0077480100000000, -0.0001779000000000 ] - [ -0.0024432100000000, 0.0011215700000000, 0.0002930800000000 ] - [ -0.0013990600000000, -0.0004020900000000, 0.0032051900000000 ] - [ 0.0028228900000000, 0.0005803700000000, -0.0026135700000000 ] - [ -0.0001168800000000, -0.0004303900000000, 0.0008494300000000 ] - [ 0.0004216700000000, -0.0003368200000000, -0.0012171100000000 ] - [ -0.0020321900000000, 0.0013859200000000, 0.0024269700000000 ] - [ 0.0015678700000000, -0.0009549400000000, -0.0014340900000000 ] - [ -0.0005765200000000, 0.0003299100000000, 0.0004352400000000 ] - [ -0.0002836700000000, 0.0003830300000000, -0.0005754800000000 ] - [ 0.0250784700000000, 0.0105236500000000, 0.0027435700000000 ] - [ -0.0073313800000000, 0.0010372600000000, 0.0008141300000000 ] - [ 0.0018414000000000, 0.0054086600000000, -0.0000824100000000 ] - [ -0.0014124800000000, -0.0013077400000000, 0.0000837500000000 ] - [ -0.0009265200000000, 0.0006722800000000, 0.0022194600000000 ] - [ 0.0026811800000000, -0.0016760900000000, -0.0016044900000000 ] - [ 0.0005150100000000, -0.0003761400000000, 0.0002494700000000 ] - [ 0.0008068500000000, -0.0003200300000000, -0.0007554900000000 ] - [ 0.0255379800000000, 0.0111048500000000, 0.0032302800000000 ] - [ -0.0084099900000000, 0.0002977600000000, 0.0009986600000000 ] - [ 0.0007509900000000, 0.0046763200000000, 0.0001006300000000 ] - [ -0.0025018300000000, -0.0020050000000000, 0.0002672200000000 ] - [ -0.0104090100000000, -0.0006393400000000, 0.0010317600000000 ] - [ 0.0027463700000000, -0.0001236900000000, 0.0001007600000000 ] - [ -0.0077479300000000, -0.0004848600000000, 0.0015414300000000 ] - [ 0.0025674600000000, -0.0000026800000000, -0.0003341900000000 ] - [ 0.0141887100000000, -0.0001652600000000, -0.0146963700000000 ] - [ 0.0139143700000000, -0.0028865700000000, 0.0164337200000000 ] - [ 0.0005155400000000, -0.0002298400000000, -0.0014327800000000 ] - [ 0.0005578900000000, 0.0002222600000000, 0.0013603800000000 ] - [ -0.0099888200000000, -0.0001459000000000, 0.0007536800000000 ] - [ 0.0031472000000000, 0.0002827500000000, -0.0002277000000000 ] - [ -0.0073576900000000, -0.0001166900000000, 0.0012433900000000 ] - [ 0.0029680500000000, 0.0004145400000000, -0.0006611900000000 ] - [ 0.0138993500000000, 0.0002549600000000, -0.0145354200000000 ] - [ 0.0134013900000000, -0.0024389200000000, 0.0165774500000000 ] - [ 0.0001136500000000, 0.0001858500000000, -0.0011139500000000 ] - [ 0.0001616700000000, 0.0006336300000000, 0.0016775400000000 ] - [ -0.1638635800000000, 0.0032612500000000, -0.0037356500000000 ] - [ 0.0110570700000000, -0.0013317300000000, 0.0006975900000000 ] - [ -0.0074335500000000, 0.0012107300000000, -0.0016321000000000 ] - [ 0.0037962300000000, 0.0000221400000000, 0.0003511500000000 ] - [ 0.0015455800000000, 0.0004407900000000, -0.0061783400000000 ] - [ -0.0007834200000000, -0.0004213100000000, 0.0066724600000000 ] - [ 0.0015491600000000, 0.0004419400000000, -0.0061878300000000 ] - [ -0.0007791200000000, -0.0004209300000000, 0.0066723100000000 ] - [ 0.0162605100000000, 0.0224481000000000, -0.0034656000000000 ] - [ 0.0158041700000000, -0.0150952000000000, -0.0025240000000000 ] - [ 0.0158187600000000, -0.0150191000000000, -0.0025345400000000 ] - [ 0.0163470800000000, 0.0225958100000000, -0.0034523200000000 ] - [ -0.0020503500000000, 0.0002637700000000, -0.0056719300000000 ] - [ -0.0020560200000000, 0.0002647500000000, -0.0057872500000000 ] - [ 0.0001254400000000, 0.0000827000000000, 0.0003120800000000 ] - [ 0.0001300200000000, 0.0000826200000000, 0.0003054300000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000663500000000, 0.0109560300000000, 0.0002237500000000 ] - [ 0.0003245500000000, 0.0025362800000000, -0.0006357600000000 ] - [ -0.0003935600000000, -0.0035194800000000, -0.0002883200000000 ] - [ -0.0001036000000000, -0.0018967500000000, -0.0004273500000000 ] - [ -0.0027920500000000, -0.0020918000000000, 0.0045876900000000 ] - [ 0.0043970000000000, -0.0015991300000000, 0.0049247400000000 ] - [ 0.0038736400000000, -0.0032736700000000, -0.0051120900000000 ] - [ -0.0024188100000000, -0.0024191700000000, -0.0022666900000000 ] - [ 0.0000639600000000, 0.0106973200000000, 0.0012131000000000 ] - [ 0.0004792000000000, 0.0022632800000000, 0.0001362600000000 ] - [ -0.0002414200000000, -0.0037946400000000, 0.0004883500000000 ] - [ 0.0000518100000000, -0.0021681700000000, 0.0003392900000000 ] - [ -0.0029689700000000, -0.0023529700000000, 0.0038217900000000 ] - [ 0.0042384800000000, -0.0018620900000000, 0.0041381700000000 ] - [ 0.0036941600000000, -0.0035446900000000, -0.0058719700000000 ] - [ -0.0025709200000000, -0.0027069100000000, -0.0030446900000000 ] - [ -0.0113583100000000, 0.0268632600000000, -0.0030396000000000 ] - [ -0.0051239200000000, 0.0022287000000000, 0.0008229200000000 ] - [ 0.0000494700000000, -0.0081816900000000, -0.0001544700000000 ] - [ 0.0022535100000000, -0.0022494400000000, -0.0000482600000000 ] - [ 0.0006524400000000, 0.0032363800000000, -0.0001006800000000 ] - [ -0.0003344700000000, 0.0030150200000000, -0.0014437500000000 ] - [ -0.0008406300000000, -0.0022032300000000, -0.0003204000000000 ] - [ -0.0005967700000000, -0.0025599300000000, 0.0005218300000000 ] - [ -0.0132333100000000, 0.0279195900000000, -0.0033300800000000 ] - [ -0.0056337600000000, 0.0016813400000000, 0.0008233000000000 ] - [ -0.0004473100000000, -0.0087294600000000, -0.0001455900000000 ] - [ 0.0017156100000000, -0.0028039700000000, -0.0000422700000000 ] - [ 0.0011698900000000, 0.0026598500000000, -0.0000899700000000 ] - [ 0.0001708600000000, 0.0024370600000000, -0.0014621500000000 ] - [ -0.0003076000000000, -0.0027502500000000, -0.0003293700000000 ] - [ -0.0000610600000000, -0.0031067400000000, 0.0005233600000000 ] - [ -0.0009362600000000, 0.0024929900000000, -0.0004570600000000 ] - [ -0.0016117100000000, 0.0037672200000000, 0.0017836300000000 ] - [ 0.0000859100000000, -0.0019917000000000, 0.0005772800000000 ] - [ -0.0005205400000000, -0.0030094800000000, -0.0009975400000000 ] - [ 0.0130542400000000, 0.0204931900000000, 0.0024891500000000 ] - [ 0.0082201600000000, 0.0053309900000000, -0.0016229500000000 ] - [ 0.0000969200000000, -0.0087448000000000, 0.0001850000000000 ] - [ -0.0011143000000000, -0.0027030700000000, 0.0001097500000000 ] - [ 0.0001502700000000, 0.0017747800000000, -0.0006486600000000 ] - [ -0.0005129200000000, 0.0030391300000000, 0.0016040500000000 ] - [ 0.0011619200000000, -0.0026786500000000, 0.0003995200000000 ] - [ 0.0005443300000000, -0.0037040400000000, -0.0011963300000000 ] - [ 0.0129248200000000, 0.0203998900000000, 0.0028693000000000 ] - [ 0.0071523300000000, 0.0046382000000000, -0.0014415100000000 ] - [ -0.0010105200000000, -0.0094437900000000, 0.0003667900000000 ] - [ -0.0021871700000000, -0.0033977300000000, 0.0002913600000000 ] - [ 0.0007893400000000, 0.0146838500000000, 0.0179597100000000 ] - [ -0.0001898300000000, -0.0002148600000000, 0.0009761300000000 ] - [ 0.0015215700000000, 0.0112574800000000, -0.0118230800000000 ] - [ -0.0005444800000000, 0.0005782000000000, -0.0003320300000000 ] - [ 0.0011651700000000, -0.0087345900000000, -0.0015536100000000 ] - [ -0.0010010100000000, -0.0114152100000000, -0.0011543400000000 ] - [ -0.0001212600000000, 0.0038980700000000, 0.0001235800000000 ] - [ 0.0000626000000000, 0.0039838200000000, -0.0003105700000000 ] - [ 0.0011705100000000, 0.0150017400000000, 0.0174475900000000 ] - [ 0.0002123200000000, 0.0002083200000000, 0.0006549500000000 ] - [ 0.0019277700000000, 0.0117643400000000, -0.0122712900000000 ] - [ -0.0001467300000000, 0.0009801900000000, -0.0006517600000000 ] - [ 0.0007010000000000, -0.0083290200000000, -0.0012182900000000 ] - [ -0.0013387800000000, -0.0110310100000000, -0.0008077600000000 ] - [ -0.0005156900000000, 0.0043093000000000, 0.0004393100000000 ] - [ -0.0003437200000000, 0.0043980800000000, 0.0000056600000000 ] - [ 0.0032834200000000, -0.1648480600000000, -0.0105785800000000 ] - [ -0.0013317900000000, -0.0089240900000000, -0.0000761800000000 ] - [ 0.0012104000000000, 0.0120517300000000, 0.0004277500000000 ] - [ 0.0000220800000000, 0.0050301400000000, 0.0000771000000000 ] - [ -0.0004410700000000, -0.0000673300000000, 0.0004426900000000 ] - [ 0.0004204400000000, 0.0004315600000000, -0.0005776100000000 ] - [ -0.0004421300000000, -0.0000976100000000, 0.0004472900000000 ] - [ 0.0004224500000000, 0.0004036300000000, -0.0005792300000000 ] - [ 0.0145680200000000, 0.0159555600000000, -0.0019771000000000 ] - [ -0.0224872200000000, 0.0170653100000000, 0.0027696800000000 ] - [ -0.0226430500000000, 0.0171482500000000, 0.0027604500000000 ] - [ 0.0146469200000000, 0.0159393900000000, -0.0019665700000000 ] - [ 0.0003150100000000, -0.0063370600000000, 0.0016882500000000 ] - [ 0.0002959500000000, -0.0063359700000000, 0.0015717800000000 ] - [ -0.0001613300000000, 0.0061501900000000, -0.0003246900000000 ] - [ -0.0001661100000000, 0.0061525900000000, -0.0003121100000000 ]- atom: 65 displacement: [ -0.0057377720144448, 0.0000000000000000, 0.0081901143038576 ] forces: - [ -0.0110548300000000, 0.0007073900000000, 0.0316374400000000 ] - [ 0.0004380300000000, 0.0000417900000000, -0.0028611000000000 ] - [ -0.0004356300000000, 0.0003459500000000, -0.0003526100000000 ] - [ 0.0003138100000000, 0.0000523600000000, -0.0006593800000000 ] - [ 0.0027764400000000, 0.0035017500000000, -0.0019422800000000 ] - [ 0.0004501700000000, -0.0007314900000000, 0.0021146600000000 ] - [ 0.0025648700000000, -0.0020054300000000, -0.0011291200000000 ] - [ 0.0005757000000000, 0.0015616100000000, 0.0026776200000000 ] - [ -0.0104427800000000, 0.0002824700000000, 0.0295742800000000 ] - [ 0.0005796100000000, -0.0002259700000000, -0.0021026800000000 ] - [ -0.0002773600000000, 0.0000775500000000, 0.0004179600000000 ] - [ 0.0004678200000000, -0.0002167200000000, 0.0001167800000000 ] - [ 0.0026102500000000, 0.0032098100000000, -0.0027561700000000 ] - [ 0.0002745500000000, -0.0009920200000000, 0.0013146100000000 ] - [ 0.0024104800000000, -0.0022667800000000, -0.0019461000000000 ] - [ 0.0004011500000000, 0.0012818900000000, 0.0018756500000000 ] - [ -0.0099700700000000, 0.0066522700000000, 0.0065016800000000 ] - [ 0.0039368900000000, 0.0005668600000000, -0.0001937200000000 ] - [ -0.0021788900000000, 0.0031006500000000, 0.0014711000000000 ] - [ 0.0015168800000000, -0.0004395500000000, -0.0001799200000000 ] - [ 0.0055105700000000, 0.0037131200000000, -0.0072246600000000 ] - [ -0.0084274100000000, -0.0040339100000000, -0.0035907100000000 ] - [ 0.0006719600000000, 0.0003503800000000, -0.0006935900000000 ] - [ -0.0012445100000000, 0.0003406700000000, 0.0001858200000000 ] - [ -0.0104248100000000, 0.0060662500000000, 0.0064448600000000 ] - [ 0.0034400000000000, -0.0000065100000000, -0.0002041400000000 ] - [ -0.0026884900000000, 0.0025127000000000, 0.0014742500000000 ] - [ 0.0010070900000000, -0.0010040300000000, -0.0001785300000000 ] - [ 0.0059960900000000, 0.0031532800000000, -0.0072363700000000 ] - [ -0.0078954600000000, -0.0045909300000000, -0.0035706900000000 ] - [ 0.0011820800000000, -0.0002202800000000, -0.0006982400000000 ] - [ -0.0007295600000000, -0.0002262200000000, 0.0001803100000000 ] - [ 0.0040346800000000, -0.0040019200000000, -0.0067011400000000 ] - [ -0.0069866500000000, 0.0061510700000000, -0.0037797300000000 ] - [ 0.0001000200000000, 0.0006490900000000, -0.0004029700000000 ] - [ -0.0017385100000000, -0.0004974700000000, -0.0006083600000000 ] - [ -0.0126921600000000, -0.0046275400000000, 0.0065851200000000 ] - [ 0.0040640800000000, -0.0006745000000000, 0.0003159400000000 ] - [ -0.0002592400000000, -0.0014762200000000, 0.0004671700000000 ] - [ 0.0016031200000000, 0.0013002100000000, 0.0000040200000000 ] - [ 0.0051510900000000, -0.0047137500000000, -0.0068848000000000 ] - [ -0.0059184700000000, 0.0054611500000000, -0.0039889700000000 ] - [ 0.0011950600000000, -0.0000626200000000, -0.0005870500000000 ] - [ -0.0006506700000000, -0.0012101800000000, -0.0007953100000000 ] - [ -0.0136495500000000, -0.0052203400000000, 0.0068718200000000 ] - [ 0.0029546200000000, -0.0014004600000000, 0.0005229600000000 ] - [ -0.0013469900000000, -0.0022022400000000, 0.0006496800000000 ] - [ 0.0005095900000000, 0.0005951000000000, 0.0001928900000000 ] - [ 0.0063013600000000, 0.0150761300000000, 0.0026642000000000 ] - [ -0.0016670600000000, -0.0010122100000000, 0.0015320700000000 ] - [ 0.0036535800000000, -0.0092108000000000, 0.0006304400000000 ] - [ -0.0013662200000000, 0.0004481100000000, 0.0015784900000000 ] - [ -0.0221854800000000, -0.0012464100000000, 0.0102222500000000 ] - [ 0.0058741000000000, -0.0000413600000000, -0.0051395400000000 ] - [ -0.0004307600000000, -0.0001421400000000, 0.0003976100000000 ] - [ 0.0006339400000000, -0.0003472200000000, -0.0008187700000000 ] - [ 0.0066444200000000, 0.0154242000000000, 0.0024036600000000 ] - [ -0.0012629600000000, -0.0006072600000000, 0.0012224700000000 ] - [ 0.0040171600000000, -0.0087594100000000, 0.0003526900000000 ] - [ -0.0009604300000000, 0.0008668200000000, 0.0012663800000000 ] - [ -0.0223272300000000, -0.0008136700000000, 0.0104597700000000 ] - [ 0.0055275800000000, 0.0003668100000000, -0.0047455200000000 ] - [ -0.0008317000000000, 0.0002727100000000, 0.0007225000000000 ] - [ 0.0002372400000000, 0.0000657500000000, -0.0004940100000000 ] - [ 0.0909781900000000, -0.0105458500000000, -0.1328992300000000 ] - [ -0.0057730100000000, 0.0007018100000000, 0.0010091300000000 ] - [ 0.0029288300000000, -0.0003432600000000, -0.0007940900000000 ] - [ -0.0018908300000000, 0.0000505700000000, 0.0003012800000000 ] - [ -0.0059532100000000, -0.0006352700000000, 0.0040528800000000 ] - [ 0.0059146800000000, 0.0007072600000000, -0.0010899400000000 ] - [ -0.0059525400000000, -0.0006004100000000, 0.0040481000000000 ] - [ 0.0059121700000000, 0.0007237900000000, -0.0010895400000000 ] - [ -0.0067235800000000, -0.0097281800000000, -0.0004487200000000 ] - [ -0.0059433300000000, 0.0062767000000000, -0.0008200000000000 ] - [ -0.0058588000000000, 0.0062293500000000, -0.0008580600000000 ] - [ -0.0067806600000000, -0.0097743400000000, -0.0003965600000000 ] - [ 0.0051140500000000, -0.0012633400000000, 0.0325775500000000 ] - [ 0.0051692500000000, -0.0012574300000000, 0.0328544200000000 ] - [ -0.0003637200000000, 0.0002439500000000, 0.0004861000000000 ] - [ -0.0003596700000000, 0.0002463600000000, 0.0004837100000000 ]- atom: 73 displacement: [ 0.0099999999140822, 0.0000000000000000, 0.0000013108611673 ] forces: - [ -0.0002496800000000, -0.0018271800000000, -0.0057459600000000 ] - [ -0.0027040000000000, 0.0028894900000000, 0.0055477500000000 ] - [ -0.0004719000000000, 0.0031935700000000, -0.0079230400000000 ] - [ -0.0027763100000000, -0.0022771300000000, 0.0044363500000000 ] - [ 0.0316366900000000, 0.0009177000000000, 0.0174183500000000 ] - [ -0.0042650000000000, 0.0003138900000000, -0.0016981800000000 ] - [ 0.0019021600000000, -0.0002434400000000, -0.0000752400000000 ] - [ -0.0015362600000000, 0.0002537500000000, 0.0004409000000000 ] - [ -0.0026116100000000, -0.0025583600000000, 0.0052119800000000 ] - [ -0.0003116800000000, 0.0029049200000000, -0.0071317600000000 ] - [ -0.0025436400000000, 0.0026237100000000, 0.0063233500000000 ] - [ -0.0000939900000000, -0.0020862800000000, -0.0049666800000000 ] - [ -0.0016951000000000, -0.0000160000000000, -0.0003475600000000 ] - [ 0.0017439100000000, -0.0005109700000000, -0.0008565200000000 ] - [ -0.0044328200000000, 0.0000471200000000, -0.0024526000000000 ] - [ 0.0316437800000000, 0.0006557400000000, 0.0166701600000000 ] - [ -0.0082455700000000, 0.0001999800000000, -0.0009136300000000 ] - [ 0.0734700600000000, -0.0312106300000000, -0.0111153600000000 ] - [ -0.0044484900000000, 0.0044946000000000, -0.0004252300000000 ] - [ 0.0024142600000000, -0.0041849500000000, -0.0000982800000000 ] - [ 0.0000281400000000, 0.0000202900000000, 0.0011414900000000 ] - [ 0.0000241300000000, 0.0005013900000000, -0.0007996900000000 ] - [ 0.0012290800000000, 0.0008146900000000, 0.0032615000000000 ] - [ -0.0019692600000000, -0.0004085400000000, -0.0024833800000000 ] - [ 0.0019037800000000, -0.0047428500000000, -0.0000919500000000 ] - [ -0.0049720200000000, 0.0039358800000000, -0.0004202800000000 ] - [ 0.0769170800000000, -0.0351208700000000, -0.0120665500000000 ] - [ -0.0087218200000000, -0.0003406900000000, -0.0009074400000000 ] - [ -0.0014445400000000, -0.0009716800000000, -0.0024712000000000 ] - [ 0.0017568500000000, 0.0002499900000000, 0.0032554000000000 ] - [ 0.0005399100000000, -0.0000602000000000, -0.0008026100000000 ] - [ 0.0005443400000000, -0.0005424100000000, 0.0011336500000000 ] - [ -0.0009299700000000, 0.0005327800000000, -0.0014683400000000 ] - [ -0.0006466200000000, 0.0004110500000000, 0.0019673300000000 ] - [ -0.0020875900000000, 0.0000270200000000, -0.0034680600000000 ] - [ 0.0013262200000000, -0.0000033000000000, 0.0048333900000000 ] - [ 0.0494910400000000, 0.0340537100000000, -0.0095382700000000 ] - [ -0.0076380200000000, -0.0002344500000000, -0.0010243000000000 ] - [ 0.0059183200000000, 0.0049742300000000, -0.0000578500000000 ] - [ -0.0035021400000000, -0.0017066100000000, -0.0004606200000000 ] - [ 0.0024007100000000, -0.0007187400000000, 0.0046456800000000 ] - [ -0.0010085400000000, -0.0006857900000000, -0.0036649900000000 ] - [ 0.0004423500000000, -0.0002939100000000, 0.0017848100000000 ] - [ 0.0001586200000000, -0.0001709600000000, -0.0016533700000000 ] - [ -0.0045885000000000, -0.0024156200000000, -0.0002757300000000 ] - [ 0.0048218800000000, 0.0042573000000000, 0.0001241800000000 ] - [ -0.0087300900000000, -0.0009230100000000, -0.0008402300000000 ] - [ 0.0472579200000000, 0.0312232300000000, -0.0088878900000000 ] - [ -0.0001998700000000, -0.0001609400000000, 0.0015581000000000 ] - [ 0.0000770600000000, -0.0005395000000000, -0.0013887600000000 ] - [ 0.0153769500000000, 0.0001397300000000, 0.0168140200000000 ] - [ 0.0153971100000000, 0.0030925400000000, -0.0192127400000000 ] - [ -0.0124706400000000, 0.0003441800000000, -0.0010641000000000 ] - [ 0.0031195400000000, -0.0004582400000000, -0.0000990500000000 ] - [ -0.0089472200000000, 0.0000337200000000, -0.0021945500000000 ] - [ 0.0030263700000000, -0.0002074600000000, 0.0002149600000000 ] - [ 0.0159397600000000, 0.0035205300000000, -0.0197211900000000 ] - [ 0.0156443400000000, 0.0005679000000000, 0.0163189000000000 ] - [ 0.0004760200000000, -0.0001268600000000, -0.0017054600000000 ] - [ 0.0001995100000000, 0.0002523700000000, 0.0012431600000000 ] - [ 0.0026267800000000, 0.0002154100000000, 0.0005315000000000 ] - [ -0.0093343200000000, 0.0004174300000000, -0.0018583300000000 ] - [ 0.0027177800000000, -0.0000563700000000, 0.0002149900000000 ] - [ -0.0128825100000000, 0.0008107600000000, -0.0007079500000000 ] - [ 0.0163003600000000, 0.0146426100000000, 0.0031708800000000 ] - [ 0.0157885800000000, -0.0225235800000000, 0.0038741800000000 ] - [ 0.0158294800000000, -0.0226063500000000, 0.0038684600000000 ] - [ 0.0163013500000000, 0.0145731600000000, 0.0031819500000000 ] - [ -0.0020478400000000, -0.0003057900000000, 0.0048146500000000 ] - [ -0.0020600300000000, -0.0003056100000000, 0.0048715500000000 ] - [ 0.0001256200000000, 0.0001639900000000, -0.0003522000000000 ] - [ 0.0001289500000000, 0.0001634600000000, -0.0003503000000000 ] - [ -0.3601366400000000, 0.0031034400000000, 0.0051458500000000 ] - [ 0.0154078300000000, 0.0005754900000000, 0.0005243500000000 ] - [ -0.0101079100000000, -0.0003667600000000, 0.0026776400000000 ] - [ 0.0069820300000000, -0.0000847900000000, -0.0013636200000000 ] - [ -0.0004515400000000, 0.0003617400000000, -0.0091754400000000 ] - [ 0.0013332700000000, -0.0004106400000000, 0.0081358400000000 ] - [ -0.0004447600000000, 0.0003493300000000, -0.0091739000000000 ] - [ 0.0013385000000000, -0.0004163200000000, 0.0081431100000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0030016200000000, -0.0018585700000000, -0.0066122400000000 ] - [ 0.0018820800000000, -0.0020994200000000, -0.0036763400000000 ] - [ 0.0026307200000000, -0.0007132400000000, 0.0051854300000000 ] - [ -0.0035636700000000, -0.0008590100000000, 0.0046713900000000 ] - [ 0.0009145600000000, 0.0282420800000000, 0.0046044600000000 ] - [ -0.0002021200000000, 0.0031222200000000, -0.0004765000000000 ] - [ 0.0004147800000000, -0.0047900100000000, 0.0002602800000000 ] - [ 0.0001558200000000, -0.0024830300000000, 0.0003604900000000 ] - [ -0.0034076200000000, -0.0011202500000000, 0.0054448800000000 ] - [ 0.0028077200000000, -0.0009774600000000, 0.0059754200000000 ] - [ 0.0020355200000000, -0.0023818600000000, -0.0029067100000000 ] - [ -0.0028213600000000, -0.0021276700000000, -0.0058206000000000 ] - [ -0.0000051800000000, -0.0027525000000000, -0.0004339400000000 ] - [ 0.0002609700000000, -0.0050636400000000, -0.0005089300000000 ] - [ -0.0003593200000000, 0.0028521000000000, -0.0012412400000000 ] - [ 0.0008823200000000, 0.0280470300000000, 0.0043488600000000 ] - [ -0.0046045300000000, 0.0061934700000000, -0.0008749800000000 ] - [ -0.0362229100000000, 0.0528802800000000, 0.0094729000000000 ] - [ 0.0026627400000000, -0.0046896000000000, 0.0004989900000000 ] - [ 0.0011274400000000, -0.0088888200000000, 0.0001407800000000 ] - [ -0.0003762600000000, -0.0032227800000000, -0.0012541100000000 ] - [ -0.0013128500000000, -0.0021653400000000, 0.0005396000000000 ] - [ 0.0005157100000000, 0.0032661100000000, 0.0025198200000000 ] - [ 0.0005262200000000, 0.0027206600000000, -0.0001093000000000 ] - [ 0.0005944800000000, -0.0094491000000000, 0.0001472500000000 ] - [ 0.0021497900000000, -0.0052472000000000, 0.0005023400000000 ] - [ -0.0344225200000000, 0.0510091600000000, 0.0089836200000000 ] - [ -0.0051047100000000, 0.0056182800000000, -0.0008678300000000 ] - [ 0.0010429100000000, 0.0021775900000000, -0.0001131600000000 ] - [ 0.0010310500000000, 0.0027208600000000, 0.0025251700000000 ] - [ -0.0008004400000000, -0.0027352700000000, 0.0005312600000000 ] - [ 0.0001239200000000, -0.0037857500000000, -0.0012436100000000 ] - [ 0.0008221300000000, -0.0027974500000000, -0.0002494800000000 ] - [ 0.0000673500000000, -0.0029584300000000, 0.0007052900000000 ] - [ -0.0019950200000000, 0.0039852600000000, 0.0001088300000000 ] - [ -0.0005098100000000, 0.0034095700000000, -0.0017193600000000 ] - [ 0.0324554400000000, 0.0766411600000000, -0.0129725500000000 ] - [ 0.0051053200000000, 0.0032113900000000, 0.0008253900000000 ] - [ 0.0002060200000000, -0.0087588900000000, -0.0005091300000000 ] - [ -0.0039049300000000, -0.0050873300000000, -0.0005853700000000 ] - [ 0.0005744800000000, 0.0027237900000000, -0.0019060900000000 ] - [ -0.0009114000000000, 0.0032991400000000, -0.0000797900000000 ] - [ 0.0011619000000000, -0.0036683400000000, 0.0005154500000000 ] - [ 0.0019128800000000, -0.0035073100000000, -0.0004306700000000 ] - [ -0.0049904300000000, -0.0057816800000000, -0.0004021400000000 ] - [ -0.0008595100000000, -0.0094974800000000, -0.0003255400000000 ] - [ 0.0040176900000000, 0.0024964400000000, 0.0010109000000000 ] - [ 0.0281118900000000, 0.0718806900000000, -0.0117703700000000 ] - [ 0.0000103400000000, 0.0041553500000000, 0.0004233900000000 ] - [ -0.0000445700000000, 0.0044275900000000, 0.0001153000000000 ] - [ -0.0011575600000000, -0.0097425300000000, -0.0021909600000000 ] - [ 0.0012901900000000, -0.0146289000000000, -0.0005928100000000 ] - [ -0.0004079400000000, 0.0165871400000000, 0.0206422700000000 ] - [ 0.0000196600000000, -0.0005030200000000, 0.0002218300000000 ] - [ -0.0024607200000000, 0.0132087900000000, -0.0138659800000000 ] - [ 0.0005763500000000, 0.0004639100000000, -0.0003971900000000 ] - [ 0.0016434900000000, -0.0142388600000000, -0.0008847400000000 ] - [ -0.0007236800000000, -0.0093339900000000, -0.0024966000000000 ] - [ 0.0003659200000000, 0.0048412000000000, -0.0002047700000000 ] - [ 0.0003996200000000, 0.0045687100000000, 0.0001045000000000 ] - [ 0.0001772000000000, 0.0008710300000000, -0.0000726600000000 ] - [ -0.0028450800000000, 0.0137246100000000, -0.0136679400000000 ] - [ -0.0003811600000000, -0.0000824300000000, 0.0005452800000000 ] - [ -0.0007906300000000, 0.0168336400000000, 0.0207134100000000 ] - [ 0.0225642500000000, 0.0159653700000000, 0.0038702500000000 ] - [ -0.0150945300000000, 0.0171060400000000, -0.0029097700000000 ] - [ -0.0150202700000000, 0.0171061400000000, -0.0029164800000000 ] - [ 0.0224787600000000, 0.0159283000000000, 0.0038733400000000 ] - [ -0.0002598100000000, -0.0063360300000000, 0.0013343700000000 ] - [ -0.0002693200000000, -0.0063362400000000, 0.0013727000000000 ] - [ -0.0000824200000000, 0.0061520100000000, -0.0003492400000000 ] - [ -0.0000833500000000, 0.0061504400000000, -0.0003652300000000 ] - [ 0.0030379800000000, -0.3571753300000000, -0.0145137000000000 ] - [ 0.0005755200000000, -0.0117597000000000, 0.0001439400000000 ] - [ -0.0003665000000000, 0.0163466600000000, 0.0004774700000000 ] - [ -0.0000839600000000, 0.0087786600000000, -0.0002977300000000 ] - [ -0.0003577700000000, 0.0008173600000000, -0.0007819700000000 ] - [ 0.0004126900000000, -0.0008981700000000, 0.0003312100000000 ] - [ -0.0003534100000000, 0.0008431800000000, -0.0007793200000000 ] - [ 0.0004130900000000, -0.0008707900000000, 0.0003290300000000 ]- atom: 73 displacement: [ -0.0057377720144448, 0.0000000000000000, 0.0081901143038576 ] forces: - [ -0.0027179500000000, -0.0001547800000000, 0.0033883200000000 ] - [ 0.0030217400000000, -0.0014806400000000, -0.0047681800000000 ] - [ -0.0025620400000000, 0.0001504500000000, 0.0044521700000000 ] - [ 0.0030351400000000, 0.0018426500000000, -0.0044585500000000 ] - [ -0.0009529500000000, 0.0040821600000000, 0.0694635400000000 ] - [ 0.0042428700000000, 0.0000403700000000, -0.0038799200000000 ] - [ -0.0015161100000000, 0.0005890100000000, 0.0013897600000000 ] - [ 0.0014093300000000, 0.0000388200000000, -0.0000464100000000 ] - [ 0.0031904200000000, 0.0015530700000000, -0.0036978100000000 ] - [ -0.0024028500000000, -0.0001184200000000, 0.0052277300000000 ] - [ 0.0031774600000000, -0.0017388100000000, -0.0040080300000000 ] - [ -0.0025561300000000, -0.0004258000000000, 0.0041624500000000 ] - [ 0.0012481500000000, -0.0002307900000000, -0.0008380800000000 ] - [ -0.0016717300000000, 0.0003195400000000, 0.0006061200000000 ] - [ 0.0040570900000000, -0.0002248100000000, -0.0046581100000000 ] - [ -0.0022532900000000, 0.0035598000000000, 0.0653435800000000 ] - [ 0.0055948900000000, -0.0006370700000000, 0.0012667500000000 ] - [ -0.0520975600000000, 0.0264415200000000, 0.0302979900000000 ] - [ 0.0038472600000000, -0.0028980400000000, 0.0003721200000000 ] - [ -0.0011482700000000, 0.0038935400000000, 0.0007307300000000 ] - [ 0.0007811600000000, -0.0007053600000000, -0.0018095500000000 ] - [ -0.0011919600000000, 0.0006515100000000, -0.0000949000000000 ] - [ 0.0048500300000000, 0.0048575600000000, -0.0051375900000000 ] - [ -0.0039478100000000, -0.0030925900000000, -0.0035203100000000 ] - [ -0.0016620700000000, 0.0033390700000000, 0.0007337600000000 ] - [ 0.0033244700000000, -0.0034551800000000, 0.0003776700000000 ] - [ -0.0505505300000000, 0.0241767200000000, 0.0301429200000000 ] - [ 0.0050822900000000, -0.0011913300000000, 0.0012794100000000 ] - [ -0.0034417700000000, -0.0036529200000000, -0.0035189900000000 ] - [ 0.0053668400000000, 0.0042706100000000, -0.0051134000000000 ] - [ -0.0006819300000000, 0.0000856800000000, -0.0000985900000000 ] - [ 0.0012989300000000, -0.0012590300000000, -0.0018134700000000 ] - [ -0.0011289700000000, -0.0002169200000000, 0.0005221300000000 ] - [ 0.0004558500000000, 0.0010678900000000, -0.0015182300000000 ] - [ -0.0048921800000000, 0.0034471500000000, -0.0022659000000000 ] - [ 0.0051226100000000, -0.0037338800000000, -0.0063553400000000 ] - [ -0.0327328700000000, -0.0262729600000000, 0.0294013200000000 ] - [ 0.0058915400000000, 0.0012960700000000, 0.0005310800000000 ] - [ -0.0028513400000000, -0.0035872600000000, 0.0017042500000000 ] - [ 0.0038460400000000, 0.0022875100000000, 0.0000741000000000 ] - [ 0.0062120700000000, -0.0044669400000000, -0.0065704600000000 ] - [ -0.0037947000000000, 0.0027447900000000, -0.0024513600000000 ] - [ 0.0015419700000000, 0.0003706500000000, -0.0017009700000000 ] - [ -0.0000353200000000, -0.0009241900000000, 0.0003390500000000 ] - [ 0.0027633700000000, 0.0015850500000000, 0.0002584000000000 ] - [ -0.0039391100000000, -0.0042934900000000, 0.0018927000000000 ] - [ 0.0048112800000000, 0.0005960100000000, 0.0007123400000000 ] - [ -0.0345775900000000, -0.0282752500000000, 0.0296225000000000 ] - [ 0.0004809400000000, -0.0001316600000000, -0.0009197000000000 ] - [ -0.0011577100000000, 0.0000564700000000, 0.0013106100000000 ] - [ 0.0071117000000000, -0.0017737000000000, -0.0078378200000000 ] - [ -0.0247261700000000, -0.0035001600000000, 0.0164020200000000 ] - [ 0.0065597200000000, 0.0170687000000000, 0.0033671700000000 ] - [ -0.0015343800000000, -0.0007496100000000, 0.0009670000000000 ] - [ 0.0057407200000000, -0.0110137900000000, 0.0024722800000000 ] - [ -0.0016806000000000, 0.0003908100000000, 0.0007531100000000 ] - [ -0.0240165600000000, -0.0030618300000000, 0.0159398100000000 ] - [ 0.0075571800000000, -0.0013643000000000, -0.0081419700000000 ] - [ -0.0007581300000000, 0.0004690500000000, 0.0009994600000000 ] - [ 0.0008792000000000, 0.0002817700000000, -0.0012351400000000 ] - [ -0.0020719300000000, 0.0008090800000000, 0.0010777200000000 ] - [ 0.0053210900000000, -0.0105552600000000, 0.0028083600000000 ] - [ -0.0019262800000000, -0.0003430600000000, 0.0012924900000000 ] - [ 0.0061090900000000, 0.0173961300000000, 0.0036894400000000 ] - [ -0.0121914500000000, -0.0099900400000000, -0.0042219500000000 ] - [ -0.0111451300000000, 0.0152212900000000, -0.0045209900000000 ] - [ -0.0111397100000000, 0.0152037000000000, -0.0045042300000000 ] - [ -0.0121807900000000, -0.0100034500000000, -0.0042385900000000 ] - [ -0.0034867500000000, -0.0011567900000000, 0.0266853900000000 ] - [ -0.0035500000000000, -0.0011632600000000, 0.0266139800000000 ] - [ 0.0001843700000000, 0.0001683500000000, 0.0008618500000000 ] - [ 0.0001762600000000, 0.0001660400000000, 0.0008590100000000 ] - [ 0.2108376900000000, -0.0136737100000000, -0.2969183100000000 ] - [ -0.0084125800000000, -0.0002124000000000, 0.0026173100000000 ] - [ 0.0079934100000000, 0.0006018400000000, -0.0043062700000000 ] - [ -0.0051223800000000, -0.0001952500000000, 0.0019766700000000 ] - [ -0.0072595500000000, 0.0004602900000000, 0.0079038900000000 ] - [ 0.0058992200000000, -0.0000348000000000, -0.0028139500000000 ] - [ -0.0072572700000000, 0.0004115600000000, 0.0079064200000000 ] - [ 0.0059010300000000, -0.0000327300000000, -0.0028138000000000 ]