# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3c3c6a6a-1590-4442-bc5b-501f004993ca/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 Tl(IO3)3 / R-3 (148) / materials id 972032](https://mdr.nims.go.jp/datasets/061d5eb5-22e1-43fe-9067-87884b5ece4a) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.882642416666671, 2.818994923333330, 4.801841323333329 ] # a - [ -4.882642423333328, 2.818994913333330, 4.801841323333329 ] # b - [ 0.000000006666672, -5.637989836666669, 4.801841323333329 ] # c points: - symbol: Tl # 1 coordinates: [ 0.176253940000000, 0.176253940000001, 0.176253940000000 ] mass: 204.383300 - symbol: Tl # 2 coordinates: [ 0.823746060000000, 0.823746060000003, 0.823746060000000 ] mass: 204.383300 - symbol: I # 3 coordinates: [ 0.131275920000000, 0.707138670000001, 0.414233310000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.707138670000000, 0.414233310000001, 0.131275920000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.414233310000000, 0.131275920000001, 0.707138670000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.868724080000000, 0.292861330000002, 0.585766690000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.292861330000000, 0.585766690000002, 0.868724080000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.585766690000000, 0.868724080000002, 0.292861330000000 ] mass: 126.904470 - symbol: O # 9 coordinates: [ 0.263907240000000, 0.777978140000002, 0.581462770000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.777978130000000, 0.581462780000002, 0.263907240000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.581462770000000, 0.263907250000002, 0.777978130000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.736092760000000, 0.222021860000001, 0.418537230000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.222021870000000, 0.418537220000001, 0.736092760000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.418537230000000, 0.736092750000001, 0.222021870000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.916942930000000, 0.679281890000002, 0.571155870000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.679281880000000, 0.571155880000002, 0.916942930000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.571155870000000, 0.916942940000002, 0.679281880000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.083057070000000, 0.320718110000001, 0.428844130000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.320718120000000, 0.428844120000001, 0.083057070000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.428844130000000, 0.083057060000001, 0.320718120000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.040292460000000, 0.929157980000001, 0.301543180000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.929157980000000, 0.301543180000001, 0.040292460000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.301543180000000, 0.040292460000001, 0.929157980000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.959707540000000, 0.070842020000002, 0.698456820000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.070842020000000, 0.698456820000002, 0.959707540000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.698456820000000, 0.959707540000002, 0.070842020000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.102403566899824, 0.059122727013126, 0.069417815143867 ] # a* - [ -0.102403567020911, 0.059122726770951, 0.069417815143867 ] # b* - [ 0.000000000121088, -0.118245453784077, 0.069417815143867 ] # c*unit_cell: lattice: - [ 9.765284840000000, 0.000000010000000, 0.000000000000000 ] # a - [ -4.882642430000000, 8.456984750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.405523970000001 ] # c points: - symbol: Tl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.176253940000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.823746060000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.509587270000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.157079400000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.842920600000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.490412730000000 ] mass: 204.383300 reduced_to: 2 - symbol: I # 7 coordinates: [ 0.713726620000000, 0.003315990000000, 0.417549300000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.289589370000000, 0.286273380000000, 0.417549300000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.996684010000000, 0.710410630000000, 0.417549300000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.286273380000000, 0.996684010000000, 0.582450700000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.710410630000000, 0.713726620000000, 0.582450700000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.003315990000000, 0.289589370000000, 0.582450700000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.380393290000000, 0.336649330000000, 0.750882630000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 14 coordinates: [ 0.956256040000000, 0.619606710000000, 0.750882630000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 15 coordinates: [ 0.663350670000000, 0.043743960000000, 0.750882630000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 16 coordinates: [ 0.952940040000000, 0.330017340000000, 0.915784030000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 17 coordinates: [ 0.377077300000000, 0.047059960000000, 0.915784030000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 18 coordinates: [ 0.669982660000000, 0.622922700000000, 0.915784030000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 19 coordinates: [ 0.047059960000000, 0.669982660000000, 0.084215970000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 20 coordinates: [ 0.622922700000000, 0.952940040000000, 0.084215970000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 21 coordinates: [ 0.330017340000000, 0.377077300000000, 0.084215970000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 22 coordinates: [ 0.619606710000000, 0.663350670000000, 0.249117370000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 23 coordinates: [ 0.043743960000000, 0.380393290000000, 0.249117370000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 24 coordinates: [ 0.336649330000000, 0.956256040000000, 0.249117370000000 ] mass: 126.904470 reduced_to: 12 - symbol: O # 25 coordinates: [ 0.722791190000000, 0.959653280000000, 0.541116050000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.236862080000000, 0.277208810000000, 0.541116050000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.040346720000000, 0.763137920000000, 0.541116050000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.277208810000000, 0.040346720000000, 0.458883950000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.763137920000000, 0.722791190000000, 0.458883950000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.959653280000000, 0.236862080000000, 0.458883950000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.194482700000000, 0.151304360000000, 0.722460230000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.956821650000000, 0.805517300000000, 0.722460230000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.848695640000000, 0.043178350000000, 0.722460230000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.805517300000000, 0.848695640000000, 0.277539770000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.043178350000000, 0.194482700000000, 0.277539770000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.151304360000000, 0.956821650000000, 0.277539770000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.616627920000000, 0.122121360000000, 0.423664540000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.505493440000000, 0.383372080000000, 0.423664540000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.877878640000000, 0.494506560000000, 0.423664540000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.383372080000000, 0.877878640000000, 0.576335460000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.494506560000000, 0.616627920000000, 0.576335460000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.122121360000000, 0.505493440000000, 0.576335460000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.389457860000000, 0.292986610000000, 0.874449380000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 44 coordinates: [ 0.903528740000000, 0.610542140000000, 0.874449380000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 45 coordinates: [ 0.707013390000000, 0.096471260000000, 0.874449380000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 46 coordinates: [ 0.943875470000000, 0.373680050000000, 0.792217290000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 47 coordinates: [ 0.429804590000000, 0.056124530000000, 0.792217290000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 48 coordinates: [ 0.626319950000000, 0.570195410000000, 0.792217290000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 49 coordinates: [ 0.861149370000000, 0.484637690000000, 0.055793560000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 50 coordinates: [ 0.623488320000000, 0.138850630000000, 0.055793560000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 51 coordinates: [ 0.515362310000000, 0.376511680000000, 0.055793560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 52 coordinates: [ 0.472183970000000, 0.182028970000000, 0.610873110000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 53 coordinates: [ 0.709845020000000, 0.527816030000000, 0.610873110000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 54 coordinates: [ 0.817971030000000, 0.290154980000000, 0.610873110000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 55 coordinates: [ 0.283294590000000, 0.455454690000000, 0.756997870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 56 coordinates: [ 0.172160100000000, 0.716705410000000, 0.756997870000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 57 coordinates: [ 0.544545310000000, 0.827839900000000, 0.756997870000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 58 coordinates: [ 0.050038750000000, 0.211211980000000, 0.909668800000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 59 coordinates: [ 0.161173230000000, 0.949961250000000, 0.909668800000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 60 coordinates: [ 0.788788020000000, 0.838826770000000, 0.909668800000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 61 coordinates: [ 0.056124530000000, 0.626319950000000, 0.207782710000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 62 coordinates: [ 0.570195410000000, 0.943875470000000, 0.207782710000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 63 coordinates: [ 0.373680050000000, 0.429804590000000, 0.207782710000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 64 coordinates: [ 0.610542140000000, 0.707013390000000, 0.125550620000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 65 coordinates: [ 0.096471260000000, 0.389457860000000, 0.125550620000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 66 coordinates: [ 0.292986610000000, 0.903528740000000, 0.125550620000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 67 coordinates: [ 0.527816030000000, 0.817971030000000, 0.389126890000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 68 coordinates: [ 0.290154980000000, 0.472183970000000, 0.389126890000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 69 coordinates: [ 0.182028970000000, 0.709845020000000, 0.389126890000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 70 coordinates: [ 0.138850630000000, 0.515362310000000, 0.944206440000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 71 coordinates: [ 0.376511680000000, 0.861149370000000, 0.944206440000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 72 coordinates: [ 0.484637690000000, 0.623488320000000, 0.944206440000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 73 coordinates: [ 0.949961250000000, 0.788788020000000, 0.090331200000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 74 coordinates: [ 0.838826770000000, 0.050038750000000, 0.090331200000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 75 coordinates: [ 0.211211980000000, 0.161173230000000, 0.090331200000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 76 coordinates: [ 0.716705410000000, 0.544545310000000, 0.243002130000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 77 coordinates: [ 0.827839900000000, 0.283294590000000, 0.243002130000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 78 coordinates: [ 0.455454690000000, 0.172160100000000, 0.243002130000000 ] mass: 15.999400 reduced_to: 42supercell: lattice: - [ 9.765284840000000, 0.000000010000000, 0.000000000000000 ] # a - [ -4.882642430000000, 8.456984750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.405523970000001 ] # c points: - symbol: Tl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.176253940000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.823746060000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.509587270000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.157079400000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.842920600000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.490412730000000 ] mass: 204.383300 reduced_to: 2 - symbol: I # 7 coordinates: [ 0.713726620000000, 0.003315990000000, 0.417549300000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.289589370000000, 0.286273380000000, 0.417549300000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.996684010000000, 0.710410630000000, 0.417549300000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.286273380000000, 0.996684010000000, 0.582450700000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.710410630000000, 0.713726620000000, 0.582450700000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.003315990000000, 0.289589370000000, 0.582450700000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.380393290000000, 0.336649330000000, 0.750882630000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 14 coordinates: [ 0.956256040000000, 0.619606710000000, 0.750882630000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 15 coordinates: [ 0.663350670000000, 0.043743960000000, 0.750882630000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 16 coordinates: [ 0.952940040000000, 0.330017340000000, 0.915784030000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 17 coordinates: [ 0.377077300000000, 0.047059960000000, 0.915784030000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 18 coordinates: [ 0.669982660000000, 0.622922700000000, 0.915784030000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 19 coordinates: [ 0.047059960000000, 0.669982660000000, 0.084215970000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 20 coordinates: [ 0.622922700000000, 0.952940040000000, 0.084215970000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 21 coordinates: [ 0.330017340000000, 0.377077300000000, 0.084215970000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 22 coordinates: [ 0.619606710000000, 0.663350670000000, 0.249117370000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 23 coordinates: [ 0.043743960000000, 0.380393290000000, 0.249117370000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 24 coordinates: [ 0.336649330000000, 0.956256040000000, 0.249117370000000 ] mass: 126.904470 reduced_to: 12 - symbol: O # 25 coordinates: [ 0.722791190000000, 0.959653280000000, 0.541116050000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.236862080000000, 0.277208810000000, 0.541116050000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.040346720000000, 0.763137920000000, 0.541116050000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.277208810000000, 0.040346720000000, 0.458883950000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.763137920000000, 0.722791190000000, 0.458883950000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.959653280000000, 0.236862080000000, 0.458883950000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.194482700000000, 0.151304360000000, 0.722460230000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.956821650000000, 0.805517300000000, 0.722460230000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.848695640000000, 0.043178350000000, 0.722460230000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.805517300000000, 0.848695640000000, 0.277539770000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.043178350000000, 0.194482700000000, 0.277539770000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.151304360000000, 0.956821650000000, 0.277539770000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.616627920000000, 0.122121360000000, 0.423664540000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.505493440000000, 0.383372080000000, 0.423664540000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.877878640000000, 0.494506560000000, 0.423664540000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.383372080000000, 0.877878640000000, 0.576335460000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.494506560000000, 0.616627920000000, 0.576335460000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.122121360000000, 0.505493440000000, 0.576335460000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.389457860000000, 0.292986610000000, 0.874449380000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 44 coordinates: [ 0.903528740000000, 0.610542140000000, 0.874449380000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 45 coordinates: [ 0.707013390000000, 0.096471260000000, 0.874449380000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 46 coordinates: [ 0.943875470000000, 0.373680050000000, 0.792217290000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 47 coordinates: [ 0.429804590000000, 0.056124530000000, 0.792217290000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 48 coordinates: [ 0.626319950000000, 0.570195410000000, 0.792217290000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 49 coordinates: [ 0.861149370000000, 0.484637690000000, 0.055793560000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 50 coordinates: [ 0.623488320000000, 0.138850630000000, 0.055793560000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 51 coordinates: [ 0.515362310000000, 0.376511680000000, 0.055793560000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 52 coordinates: [ 0.472183970000000, 0.182028970000000, 0.610873110000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 53 coordinates: [ 0.709845020000000, 0.527816030000000, 0.610873110000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 54 coordinates: [ 0.817971030000000, 0.290154980000000, 0.610873110000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 55 coordinates: [ 0.283294590000000, 0.455454690000000, 0.756997870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 56 coordinates: [ 0.172160100000000, 0.716705410000000, 0.756997870000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 57 coordinates: [ 0.544545310000000, 0.827839900000000, 0.756997870000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 58 coordinates: [ 0.050038750000000, 0.211211980000000, 0.909668800000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 59 coordinates: [ 0.161173230000000, 0.949961250000000, 0.909668800000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 60 coordinates: [ 0.788788020000000, 0.838826770000000, 0.909668800000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 61 coordinates: [ 0.056124530000000, 0.626319950000000, 0.207782710000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 62 coordinates: [ 0.570195410000000, 0.943875470000000, 0.207782710000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 63 coordinates: [ 0.373680050000000, 0.429804590000000, 0.207782710000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 64 coordinates: [ 0.610542140000000, 0.707013390000000, 0.125550620000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 65 coordinates: [ 0.096471260000000, 0.389457860000000, 0.125550620000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 66 coordinates: [ 0.292986610000000, 0.903528740000000, 0.125550620000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 67 coordinates: [ 0.527816030000000, 0.817971030000000, 0.389126890000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 68 coordinates: [ 0.290154980000000, 0.472183970000000, 0.389126890000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 69 coordinates: [ 0.182028970000000, 0.709845020000000, 0.389126890000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 70 coordinates: [ 0.138850630000000, 0.515362310000000, 0.944206440000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 71 coordinates: [ 0.376511680000000, 0.861149370000000, 0.944206440000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 72 coordinates: [ 0.484637690000000, 0.623488320000000, 0.944206440000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 73 coordinates: [ 0.949961250000000, 0.788788020000000, 0.090331200000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 74 coordinates: [ 0.838826770000000, 0.050038750000000, 0.090331200000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 75 coordinates: [ 0.211211980000000, 0.161173230000000, 0.090331200000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 76 coordinates: [ 0.716705410000000, 0.544545310000000, 0.243002130000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 77 coordinates: [ 0.827839900000000, 0.283294590000000, 0.243002130000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 78 coordinates: [ 0.455454690000000, 0.172160100000000, 0.243002130000000 ] mass: 15.999400 reduced_to: 42displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000102404, 0.0000000000000000 ] forces: - [ -0.1148373900000000, -0.0001082600000000, 0.0000613200000000 ] - [ -0.0012831400000000, 0.0000005200000000, 0.0000282400000000 ] - [ 0.0002356800000000, -0.0002979100000000, -0.0000192200000000 ] - [ 0.0049509300000000, 0.0000272900000000, 0.0000103400000000 ] - [ 0.0002363300000000, 0.0002951900000000, -0.0000203000000000 ] - [ 0.0014112200000000, -0.0000033500000000, 0.0000203500000000 ] - [ 0.0027810600000000, -0.0015056000000000, -0.0051611300000000 ] - [ -0.0017716100000000, 0.0032577700000000, 0.0008212100000000 ] - [ -0.0030388100000000, -0.0047820200000000, 0.0040878800000000 ] - [ 0.0013803000000000, -0.0001406900000000, 0.0008922400000000 ] - [ -0.0007414100000000, 0.0002334000000000, -0.0000814000000000 ] - [ -0.0005859700000000, -0.0000661100000000, -0.0005530700000000 ] - [ -0.0008006700000000, 0.0005780000000000, -0.0003776500000000 ] - [ 0.0004929600000000, 0.0001774000000000, -0.0002105300000000 ] - [ 0.0007681000000000, -0.0002085000000000, 0.0003372700000000 ] - [ 0.0000610600000000, -0.0032186800000000, 0.0015778400000000 ] - [ 0.0033816800000000, -0.0007956500000000, -0.0011871700000000 ] - [ -0.0009530600000000, 0.0025820200000000, -0.0001243500000000 ] - [ 0.0077853800000000, -0.0164042200000000, -0.0046518400000000 ] - [ 0.0357388800000000, 0.0075820100000000, 0.0007744900000000 ] - [ 0.0016749100000000, 0.0181296900000000, 0.0034650600000000 ] - [ 0.0083530700000000, 0.0243239300000000, 0.0006566200000000 ] - [ 0.0037987100000000, -0.0156626600000000, 0.0018567900000000 ] - [ 0.0402740900000000, 0.0020395900000000, -0.0020891000000000 ] - [ -0.0000490200000000, -0.0003020300000000, 0.0008422100000000 ] - [ 0.0003552700000000, -0.0003952200000000, -0.0001461200000000 ] - [ 0.0000206500000000, -0.0000917100000000, -0.0005646300000000 ] - [ -0.0000900100000000, -0.0003903900000000, -0.0016314800000000 ] - [ 0.0009076000000000, -0.0001536500000000, 0.0004480900000000 ] - [ 0.0004166600000000, 0.0006850800000000, 0.0010487300000000 ] - [ 0.0002218000000000, 0.0000505200000000, 0.0002721200000000 ] - [ 0.0002583500000000, -0.0001282800000000, 0.0002214700000000 ] - [ -0.0000178600000000, 0.0000449900000000, 0.0001566500000000 ] - [ 0.0070952300000000, 0.0042051400000000, -0.0141547800000000 ] - [ 0.0022019400000000, -0.0019305400000000, -0.0059200800000000 ] - [ 0.0110935900000000, -0.0032804800000000, 0.0202017300000000 ] - [ -0.0010639300000000, 0.0005136300000000, 0.0004275700000000 ] - [ -0.0002120000000000, -0.0005563200000000, -0.0000939500000000 ] - [ 0.0001418700000000, 0.0023334400000000, -0.0003985200000000 ] - [ -0.0011203800000000, 0.0005849400000000, 0.0001382100000000 ] - [ 0.0005091000000000, 0.0001992600000000, 0.0000552700000000 ] - [ 0.0001751900000000, 0.0001823800000000, -0.0001309100000000 ] - [ -0.0000405900000000, -0.0000767900000000, 0.0006511500000000 ] - [ 0.0001265800000000, 0.0000163400000000, 0.0004556000000000 ] - [ -0.0003365400000000, 0.0000712500000000, -0.0009655600000000 ] - [ 0.0001489200000000, 0.0002289600000000, -0.0002826100000000 ] - [ -0.0005725400000000, 0.0002058600000000, 0.0002984000000000 ] - [ 0.0000513100000000, -0.0003626800000000, -0.0001823500000000 ] - [ 0.0017318100000000, 0.0059874200000000, -0.0002192500000000 ] - [ -0.0083234500000000, 0.0071217100000000, 0.0000907900000000 ] - [ -0.0047078500000000, -0.0020810200000000, 0.0007918700000000 ] - [ -0.0006673100000000, -0.0007635500000000, -0.0004207600000000 ] - [ 0.0002413600000000, -0.0004675300000000, -0.0001224700000000 ] - [ -0.0000163600000000, 0.0001463700000000, -0.0001255500000000 ] - [ 0.0007004000000000, -0.0004075800000000, -0.0000880700000000 ] - [ -0.0005660000000000, -0.0002725000000000, -0.0000620300000000 ] - [ -0.0002392700000000, 0.0001955000000000, 0.0000885800000000 ] - [ 0.0001231400000000, 0.0008697700000000, -0.0004246800000000 ] - [ -0.0006334100000000, 0.0000133800000000, 0.0010313400000000 ] - [ 0.0006369800000000, -0.0018677100000000, -0.0005437000000000 ] - [ -0.0019787900000000, 0.0054303100000000, -0.0025439600000000 ] - [ -0.0124774300000000, -0.0004162600000000, 0.0098706800000000 ] - [ -0.0024195100000000, -0.0066585700000000, -0.0071373300000000 ] - [ -0.0024468000000000, -0.0059619700000000, -0.0009091700000000 ] - [ 0.0024017900000000, 0.0027024300000000, -0.0031871200000000 ] - [ -0.0072808600000000, 0.0026362400000000, 0.0039340000000000 ] - [ -0.0016080400000000, -0.0003499700000000, 0.0013997900000000 ] - [ 0.0004694200000000, -0.0006965800000000, 0.0004885000000000 ] - [ -0.0007210600000000, 0.0012993500000000, -0.0012184600000000 ] - [ 0.0002084600000000, 0.0008306200000000, 0.0002074500000000 ] - [ -0.0018373800000000, 0.0006480600000000, -0.0008896900000000 ] - [ -0.0002153600000000, -0.0010810100000000, 0.0000233800000000 ] - [ -0.0011411300000000, -0.0049451400000000, -0.0044023400000000 ] - [ 0.0165438600000000, -0.0152538400000000, 0.0196936800000000 ] - [ 0.0171481000000000, 0.0077031000000000, -0.0162414200000000 ] - [ 0.0043397700000000, -0.0061470200000000, -0.0024529200000000 ] - [ -0.0011623200000000, 0.0023733000000000, 0.0001373600000000 ] - [ -0.0056362900000000, -0.0082741600000000, 0.0023713900000000 ]- atom: 1 displacement: [ -0.0100000000000000, -0.0000000000102404, 0.0000000000000000 ] forces: - [ 0.1151973100000000, -0.0001083700000000, 0.0000931400000000 ] - [ 0.0012831400000000, 0.0000004600000000, 0.0000282600000000 ] - [ -0.0002368500000000, 0.0003013300000000, -0.0000192300000000 ] - [ -0.0049383800000000, 0.0000272300000000, 0.0000103300000000 ] - [ -0.0002361200000000, -0.0003039100000000, -0.0000203200000000 ] - [ -0.0014097300000000, -0.0000033800000000, 0.0000203800000000 ] - [ -0.0039588800000000, 0.0017487500000000, 0.0050069700000000 ] - [ 0.0025444800000000, -0.0023344100000000, -0.0010043700000000 ] - [ 0.0034104900000000, 0.0036238200000000, -0.0042545500000000 ] - [ -0.0001901100000000, -0.0000997200000000, -0.0007177200000000 ] - [ -0.0000567800000000, -0.0011496300000000, 0.0002542900000000 ] - [ 0.0002043400000000, 0.0012157400000000, 0.0007212000000000 ] - [ -0.0003781300000000, -0.0003389200000000, 0.0002098100000000 ] - [ 0.0002979700000000, 0.0007222300000000, 0.0000466700000000 ] - [ -0.0003841100000000, -0.0009293300000000, -0.0005073600000000 ] - [ 0.0011282400000000, 0.0030005700000000, -0.0013947900000000 ] - [ -0.0041913100000000, -0.0000995600000000, 0.0013496800000000 ] - [ 0.0005773500000000, -0.0014429100000000, 0.0003116200000000 ] - [ -0.0091150300000000, 0.0165902300000000, 0.0044140500000000 ] - [ -0.0351924300000000, -0.0066926800000000, -0.0011521900000000 ] - [ -0.0013041300000000, -0.0193015600000000, -0.0036755700000000 ] - [ -0.0071685500000000, -0.0246369500000000, -0.0003826300000000 ] - [ -0.0044740600000000, 0.0147326600000000, -0.0016213300000000 ] - [ -0.0403496900000000, -0.0009646600000000, 0.0024266400000000 ] - [ 0.0000650200000000, 0.0004554600000000, -0.0007569100000000 ] - [ -0.0002289700000000, 0.0003011300000000, 0.0002354200000000 ] - [ -0.0001615000000000, 0.0000304600000000, 0.0006529300000000 ] - [ 0.0000744500000000, 0.0002344500000000, 0.0015345900000000 ] - [ -0.0010332300000000, 0.0002472900000000, -0.0005371000000000 ] - [ -0.0002776100000000, -0.0006252900000000, -0.0011321700000000 ] - [ -0.0000526100000000, 0.0001699600000000, 0.0001608800000000 ] - [ -0.0001506100000000, -0.0001267600000000, 0.0002117900000000 ] - [ -0.0002575300000000, -0.0000107000000000, 0.0002765700000000 ] - [ -0.0074034400000000, -0.0048653600000000, 0.0141760000000000 ] - [ -0.0022455400000000, 0.0022510500000000, 0.0054788400000000 ] - [ -0.0098658500000000, 0.0029862600000000, -0.0195404600000000 ] - [ 0.0020444200000000, -0.0009692000000000, -0.0004735100000000 ] - [ -0.0006679700000000, -0.0000677000000000, 0.0000526700000000 ] - [ -0.0002392900000000, -0.0012504400000000, 0.0003559500000000 ] - [ 0.0001356600000000, -0.0001295100000000, -0.0000963300000000 ] - [ 0.0003782200000000, 0.0004267100000000, -0.0000137400000000 ] - [ -0.0000779000000000, -0.0012622100000000, 0.0001725900000000 ] - [ 0.0001178600000000, 0.0002612400000000, -0.0005561200000000 ] - [ -0.0000006900000000, -0.0001743400000000, -0.0003668500000000 ] - [ 0.0001369300000000, -0.0001025300000000, 0.0010641400000000 ] - [ -0.0002065500000000, -0.0003851600000000, 0.0001693300000000 ] - [ 0.0004651200000000, -0.0000813900000000, -0.0004060900000000 ] - [ 0.0001093100000000, 0.0003931000000000, 0.0000701400000000 ] - [ -0.0015470700000000, -0.0057786100000000, 0.0006502300000000 ] - [ 0.0084407800000000, -0.0074165800000000, 0.0003618900000000 ] - [ 0.0044358000000000, 0.0021248400000000, -0.0003486700000000 ] - [ 0.0004999000000000, 0.0005078600000000, -0.0000256900000000 ] - [ -0.0003804600000000, 0.0007410100000000, -0.0003236500000000 ] - [ 0.0003107600000000, -0.0001630200000000, -0.0003194300000000 ] - [ 0.0003062800000000, -0.0000275600000000, 0.0000466900000000 ] - [ -0.0003120800000000, -0.0003798800000000, 0.0000212100000000 ] - [ 0.0001127300000000, 0.0008930600000000, -0.0001293900000000 ] - [ -0.0011290200000000, -0.0004114800000000, 0.0004647400000000 ] - [ 0.0015467200000000, 0.0006283900000000, -0.0009875300000000 ] - [ -0.0005412300000000, 0.0007716700000000, 0.0005857100000000 ] - [ 0.0020381700000000, -0.0052465900000000, 0.0026781000000000 ] - [ 0.0126261700000000, 0.0003070700000000, -0.0097442800000000 ] - [ 0.0022680000000000, 0.0066259700000000, 0.0072558000000000 ] - [ 0.0023790000000000, 0.0058320500000000, 0.0007802100000000 ] - [ -0.0025341000000000, -0.0025446800000000, 0.0030735800000000 ] - [ 0.0074225700000000, -0.0025444800000000, -0.0040159800000000 ] - [ 0.0017709300000000, 0.0006064700000000, -0.0009573400000000 ] - [ -0.0003255700000000, 0.0004253100000000, -0.0000345500000000 ] - [ 0.0004276400000000, -0.0012761900000000, 0.0016616700000000 ] - [ -0.0003839400000000, -0.0010751100000000, -0.0006558800000000 ] - [ 0.0017257000000000, -0.0003765300000000, 0.0004612700000000 ] - [ 0.0005068900000000, 0.0010525400000000, -0.0004642600000000 ] - [ 0.0021209100000000, 0.0044294400000000, 0.0043460300000000 ] - [ -0.0188718900000000, 0.0150135800000000, -0.0209776700000000 ] - [ -0.0170070100000000, -0.0059628900000000, 0.0156658100000000 ] - [ -0.0053461000000000, 0.0065856200000000, 0.0024971900000000 ] - [ 0.0020079600000000, -0.0017627900000000, -0.0001135200000000 ] - [ 0.0057148600000000, 0.0071579400000000, -0.0023278200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1180630800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046574800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017669900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0092198300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017715900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018625300000000 ] - [ -0.0044625100000000, 0.0009195900000000, 0.0042220000000000 ] - [ 0.0030276400000000, 0.0034048600000000, 0.0042220000000000 ] - [ 0.0014348700000000, -0.0043244400000000, 0.0042220000000000 ] - [ 0.0012755900000000, 0.0006031300000000, 0.0035509200000000 ] - [ -0.0001154600000000, -0.0014062600000000, 0.0035509200000000 ] - [ -0.0011601200000000, 0.0008031200000000, 0.0035509200000000 ] - [ -0.0000156600000000, 0.0007379700000000, 0.0030340800000000 ] - [ 0.0006469300000000, -0.0003554200000000, 0.0030340800000000 ] - [ -0.0006312700000000, -0.0003825400000000, 0.0030340800000000 ] - [ 0.0024087200000000, -0.0021438700000000, 0.0021071200000000 ] - [ -0.0030610000000000, -0.0010140800000000, 0.0021071200000000 ] - [ 0.0006522800000000, 0.0031579400000000, 0.0021071200000000 ] - [ -0.0173420200000000, 0.0103976300000000, -0.0076034400000000 ] - [ 0.0176756200000000, 0.0098198200000000, -0.0076034400000000 ] - [ -0.0003336000000000, -0.0202174500000000, -0.0076034400000000 ] - [ -0.0086941900000000, -0.0190191000000000, -0.0145895400000000 ] - [ -0.0121239300000000, 0.0170389400000000, -0.0145895400000000 ] - [ 0.0208181200000000, 0.0019801600000000, -0.0145895400000000 ] - [ 0.0000278000000000, 0.0006302800000000, -0.0016062700000000 ] - [ 0.0005319300000000, -0.0003392200000000, -0.0016062700000000 ] - [ -0.0005597400000000, -0.0002910600000000, -0.0016062700000000 ] - [ -0.0006267700000000, 0.0004138400000000, -0.0021706700000000 ] - [ 0.0006717800000000, 0.0003358800000000, -0.0021706700000000 ] - [ -0.0000450100000000, -0.0007497200000000, -0.0021706700000000 ] - [ 0.0001634600000000, -0.0001568900000000, -0.0011367100000000 ] - [ -0.0002176000000000, -0.0000631200000000, -0.0011367100000000 ] - [ 0.0000541400000000, 0.0002200100000000, -0.0011367100000000 ] - [ -0.0085616600000000, -0.0070599800000000, 0.0234239800000000 ] - [ -0.0018332900000000, 0.0109446100000000, 0.0234239800000000 ] - [ 0.0103949600000000, -0.0038846300000000, 0.0234239800000000 ] - [ 0.0011860800000000, -0.0005771400000000, -0.0005760000000000 ] - [ -0.0010928600000000, -0.0007386000000000, -0.0005760000000000 ] - [ -0.0000932200000000, 0.0013157500000000, -0.0005760000000000 ] - [ -0.0006076900000000, 0.0001411800000000, -0.0008048800000000 ] - [ 0.0004261100000000, 0.0004556900000000, -0.0008048800000000 ] - [ 0.0001815800000000, -0.0005968600000000, -0.0008048800000000 ] - [ -0.0001650900000000, 0.0006664300000000, -0.0015026200000000 ] - [ 0.0006596900000000, -0.0001902500000000, -0.0015026200000000 ] - [ -0.0004946000000000, -0.0004761800000000, -0.0015026200000000 ] - [ -0.0005059100000000, 0.0006792300000000, -0.0019943300000000 ] - [ 0.0008411800000000, 0.0000985200000000, -0.0019943300000000 ] - [ -0.0003352700000000, -0.0007777500000000, -0.0019943300000000 ] - [ 0.0003210600000000, -0.0050233300000000, 0.0007905800000000 ] - [ -0.0045108600000000, 0.0022336200000000, 0.0007905800000000 ] - [ 0.0041898000000000, 0.0027897100000000, 0.0007905800000000 ] - [ -0.0002425200000000, -0.0007331400000000, -0.0015740000000000 ] - [ -0.0005136600000000, 0.0005766000000000, -0.0015740000000000 ] - [ 0.0007561800000000, 0.0001565400000000, -0.0015740000000000 ] - [ 0.0004853400000000, -0.0002996300000000, -0.0008156300000000 ] - [ -0.0005021600000000, -0.0002705000000000, -0.0008156300000000 ] - [ 0.0000168200000000, 0.0005701300000000, -0.0008156300000000 ] - [ -0.0015895900000000, 0.0013084400000000, -0.0015155800000000 ] - [ 0.0019279400000000, 0.0007224100000000, -0.0015155800000000 ] - [ -0.0003383400000000, -0.0020308500000000, -0.0015155800000000 ] - [ 0.0035470300000000, -0.0044707300000000, 0.0108240500000000 ] - [ -0.0056452900000000, -0.0008364500000000, 0.0108240500000000 ] - [ 0.0020982500000000, 0.0053071900000000, 0.0108240500000000 ] - [ 0.0013627300000000, -0.0021525000000000, 0.0087275900000000 ] - [ -0.0025454800000000, -0.0001039100000000, 0.0087275900000000 ] - [ 0.0011827500000000, 0.0022564100000000, 0.0087275900000000 ] - [ 0.0008114900000000, 0.0003858000000000, -0.0004173100000000 ] - [ -0.0000716300000000, -0.0008956700000000, -0.0004173100000000 ] - [ -0.0007398500000000, 0.0005098700000000, -0.0004173100000000 ] - [ 0.0000306100000000, -0.0001786900000000, -0.0006505000000000 ] - [ -0.0001700500000000, 0.0000628400000000, -0.0006505000000000 ] - [ 0.0001394400000000, 0.0001158500000000, -0.0006505000000000 ] - [ 0.0053460300000000, 0.0157201300000000, 0.0160225000000000 ] - [ 0.0109410200000000, -0.0124898600000000, 0.0160225000000000 ] - [ -0.0162870400000000, -0.0032302700000000, 0.0160225000000000 ] - [ -0.0031992900000000, 0.0040458100000000, 0.0033294300000000 ] - [ 0.0051034200000000, 0.0007477600000000, 0.0033294300000000 ] - [ -0.0019041300000000, -0.0047935700000000, 0.0033294300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1171312100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046344300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018105700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0092463800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018060300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018269100000000 ] - [ 0.0032389700000000, -0.0006895600000000, -0.0043848300000000 ] - [ -0.0022166600000000, -0.0024602500000000, -0.0043848300000000 ] - [ -0.0010223100000000, 0.0031498100000000, -0.0043848300000000 ] - [ -0.0000850400000000, -0.0008433000000000, -0.0033768300000000 ] - [ -0.0006878000000000, 0.0004953000000000, -0.0033768300000000 ] - [ 0.0007728400000000, 0.0003480100000000, -0.0033768300000000 ] - [ -0.0011604100000000, -0.0004985300000000, -0.0032008000000000 ] - [ 0.0001484700000000, 0.0012542100000000, -0.0032008000000000 ] - [ 0.0010119400000000, -0.0007556900000000, -0.0032008000000000 ] - [ -0.0012482700000000, 0.0019328600000000, -0.0019136400000000 ] - [ 0.0022980400000000, 0.0001146100000000, -0.0019136400000000 ] - [ -0.0010497700000000, -0.0020474600000000, -0.0019136400000000 ] - [ 0.0161406800000000, -0.0101666700000000, 0.0074238200000000 ] - [ -0.0168749300000000, -0.0088949000000000, 0.0074238200000000 ] - [ 0.0007342500000000, 0.0190615700000000, 0.0074238200000000 ] - [ 0.0098491400000000, 0.0187667700000000, 0.0147521700000000 ] - [ 0.0113279200000000, -0.0179129900000000, 0.0147521700000000 ] - [ -0.0211770700000000, -0.0008537700000000, 0.0147521700000000 ] - [ -0.0000079200000000, -0.0004758400000000, 0.0016966000000000 ] - [ -0.0004081300000000, 0.0002447800000000, 0.0016966000000000 ] - [ 0.0004160500000000, 0.0002310600000000, 0.0016966000000000 ] - [ 0.0006063200000000, -0.0005683900000000, 0.0020818800000000 ] - [ -0.0007954000000000, -0.0002408900000000, 0.0020818800000000 ] - [ 0.0001890900000000, 0.0008092800000000, 0.0020818800000000 ] - [ 0.0000027200000000, 0.0003750600000000, 0.0015696200000000 ] - [ 0.0003234500000000, -0.0001898800000000, 0.0015696200000000 ] - [ -0.0003261700000000, -0.0001851700000000, 0.0015696200000000 ] - [ 0.0077531600000000, 0.0061258500000000, -0.0233624100000000 ] - [ 0.0014285600000000, -0.0097773600000000, -0.0233624100000000 ] - [ -0.0091817200000000, 0.0036515100000000, -0.0233624100000000 ] - [ -0.0001982100000000, 0.0001219900000000, 0.0005346700000000 ] - [ 0.0002047600000000, 0.0001106600000000, 0.0005346700000000 ] - [ -0.0000065500000000, -0.0002326500000000, 0.0005346700000000 ] - [ -0.0003788300000000, 0.0003157500000000, 0.0008468200000000 ] - [ 0.0004628600000000, 0.0001702000000000, 0.0008468200000000 ] - [ -0.0000840300000000, -0.0004859500000000, 0.0008468200000000 ] - [ 0.0002381000000000, -0.0004804600000000, 0.0015926500000000 ] - [ -0.0005351400000000, 0.0000340200000000, 0.0015926500000000 ] - [ 0.0002970300000000, 0.0004464300000000, 0.0015926500000000 ] - [ 0.0004538000000000, -0.0008381000000000, 0.0018839900000000 ] - [ -0.0009527100000000, 0.0000260400000000, 0.0018839900000000 ] - [ 0.0004989100000000, 0.0008120500000000, 0.0018839900000000 ] - [ -0.0001407100000000, 0.0052430200000000, -0.0003558300000000 ] - [ 0.0046109400000000, -0.0024996500000000, -0.0003558300000000 ] - [ -0.0044702300000000, -0.0027433600000000, -0.0003558300000000 ] - [ 0.0000762300000000, 0.0004792800000000, 0.0011283600000000 ] - [ 0.0003769500000000, -0.0003056500000000, 0.0011283600000000 ] - [ -0.0004531800000000, -0.0001736200000000, 0.0011283600000000 ] - [ 0.0005210000000000, -0.0001369800000000, 0.0007733500000000 ] - [ -0.0003791300000000, -0.0003827100000000, 0.0007733500000000 ] - [ -0.0001418800000000, 0.0005196900000000, 0.0007733500000000 ] - [ 0.0006008200000000, -0.0008643600000000, 0.0015655000000000 ] - [ -0.0010489700000000, -0.0000881400000000, 0.0015655000000000 ] - [ 0.0004481500000000, 0.0009525000000000, 0.0015655000000000 ] - [ -0.0034984500000000, 0.0046337400000000, -0.0107034800000000 ] - [ 0.0057621600000000, 0.0007128800000000, -0.0107034800000000 ] - [ -0.0022637100000000, -0.0053466200000000, -0.0107034800000000 ] - [ -0.0014294200000000, 0.0019770700000000, -0.0088254700000000 ] - [ 0.0024269000000000, 0.0002493800000000, -0.0088254700000000 ] - [ -0.0009974900000000, -0.0022264500000000, -0.0088254700000000 ] - [ -0.0006432900000000, -0.0001255800000000, 0.0008691800000000 ] - [ 0.0002128900000000, 0.0006199000000000, 0.0008691800000000 ] - [ 0.0004304000000000, -0.0004943200000000, 0.0008691800000000 ] - [ -0.0002062400000000, -0.0000705900000000, 0.0002003400000000 ] - [ 0.0000419900000000, 0.0002139100000000, 0.0002003400000000 ] - [ 0.0001642600000000, -0.0001433200000000, 0.0002003400000000 ] - [ -0.0040923000000000, -0.0168921100000000, -0.0162818400000000 ] - [ -0.0125828500000000, 0.0119900900000000, -0.0162818400000000 ] - [ 0.0166751400000000, 0.0049020200000000, -0.0162818400000000 ] - [ 0.0021992200000000, -0.0035991800000000, -0.0032803800000000 ] - [ -0.0042165900000000, -0.0001049900000000, -0.0032803800000000 ] - [ 0.0020173700000000, 0.0037041700000000, -0.0032803800000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000102404, 0.0000000000000000 ] forces: - [ 0.0033727400000000, 0.0003965300000000, -0.0038954300000000 ] - [ 0.0007803200000000, -0.0000397900000000, 0.0007019100000000 ] - [ 0.0084101100000000, -0.0226580000000000, -0.0167403900000000 ] - [ -0.0005288400000000, -0.0021397600000000, 0.0018411000000000 ] - [ -0.0002070800000000, 0.0000957000000000, 0.0005497900000000 ] - [ 0.0077912700000000, 0.0172429100000000, -0.0092539900000000 ] - [ -0.3130414500000000, 0.0200703900000000, -0.0168634900000000 ] - [ 0.0118831500000000, 0.0033932000000000, -0.0034318900000000 ] - [ 0.0100550600000000, -0.0044212500000000, -0.0026055200000000 ] - [ 0.0091685500000000, 0.0010648900000000, -0.0003955700000000 ] - [ 0.0001302200000000, -0.0142989200000000, 0.0121992500000000 ] - [ -0.0054178800000000, 0.0111359200000000, 0.0310806500000000 ] - [ 0.0006230700000000, -0.0010153700000000, -0.0005014700000000 ] - [ 0.0005048800000000, 0.0007120900000000, 0.0004215400000000 ] - [ -0.0027733100000000, 0.0003792200000000, 0.0022840800000000 ] - [ 0.0006159400000000, 0.0001404400000000, 0.0007518300000000 ] - [ -0.0000298000000000, -0.0006025300000000, 0.0008312800000000 ] - [ -0.0003230300000000, 0.0004365400000000, 0.0004700500000000 ] - [ 0.0006154400000000, 0.0012192200000000, 0.0005777800000000 ] - [ -0.0027988500000000, -0.0003757000000000, 0.0020385900000000 ] - [ 0.0008716900000000, -0.0005031100000000, 0.0000477200000000 ] - [ -0.0094596800000000, -0.0082180000000000, 0.0018534400000000 ] - [ -0.0052184300000000, 0.0057497700000000, -0.0038834700000000 ] - [ 0.0095562100000000, 0.0027832400000000, 0.0067432800000000 ] - [ 0.0288257200000000, -0.0022647400000000, 0.0263199300000000 ] - [ -0.0050310900000000, -0.0000627000000000, 0.0018086600000000 ] - [ -0.0022020900000000, -0.0007816300000000, 0.0006054200000000 ] - [ -0.0025661400000000, 0.0010978800000000, -0.0013257200000000 ] - [ -0.0029268300000000, 0.0062564300000000, -0.0039610900000000 ] - [ 0.0019742100000000, -0.0082710200000000, -0.0188682800000000 ] - [ -0.0008033900000000, 0.0003103900000000, 0.0005574500000000 ] - [ -0.0004875600000000, -0.0001041700000000, -0.0000031100000000 ] - [ 0.0002235500000000, 0.0000485000000000, -0.0010427100000000 ] - [ 0.0030172800000000, 0.0054722200000000, 0.0020778900000000 ] - [ -0.0007917800000000, -0.0041170600000000, 0.0026731200000000 ] - [ -0.0039046100000000, 0.0004378900000000, -0.0008522600000000 ] - [ 0.1795712600000000, -0.0917878600000000, -0.0173637100000000 ] - [ -0.0080190300000000, -0.0009408500000000, -0.0016734100000000 ] - [ 0.0009070300000000, 0.0074528900000000, -0.0008562700000000 ] - [ -0.0044267100000000, -0.0008363200000000, 0.0035126600000000 ] - [ 0.0054158700000000, 0.0026916700000000, 0.0022266000000000 ] - [ -0.0005839600000000, -0.0075201600000000, -0.0017295900000000 ] - [ -0.0000708400000000, 0.0002424300000000, -0.0001898000000000 ] - [ 0.0001226700000000, -0.0001137400000000, -0.0002153000000000 ] - [ 0.0000718900000000, -0.0001588600000000, -0.0007473900000000 ] - [ 0.0000735900000000, -0.0001639600000000, -0.0004479700000000 ] - [ 0.0003229600000000, 0.0000587700000000, -0.0000168900000000 ] - [ 0.0001162500000000, 0.0001664700000000, -0.0002224800000000 ] - [ -0.0001237700000000, -0.0001595300000000, 0.0001699500000000 ] - [ 0.0001304600000000, 0.0005092300000000, -0.0006710400000000 ] - [ -0.0005218000000000, 0.0002530200000000, -0.0000536900000000 ] - [ -0.0041031800000000, -0.0015372600000000, 0.0032833900000000 ] - [ -0.0002651600000000, 0.0020208300000000, -0.0022679400000000 ] - [ 0.0145573100000000, -0.0005869000000000, 0.0022545100000000 ] - [ -0.0002511000000000, 0.0000743400000000, -0.0002243300000000 ] - [ -0.0006261900000000, -0.0007147300000000, -0.0001444900000000 ] - [ 0.0006147300000000, 0.0009484000000000, -0.0006482700000000 ] - [ -0.0005462700000000, 0.0001545400000000, -0.0001683300000000 ] - [ 0.0002057100000000, 0.0002601700000000, -0.0002071500000000 ] - [ 0.0001385400000000, -0.0003523800000000, -0.0002230100000000 ] - [ 0.0000591100000000, -0.0005948000000000, 0.0000683400000000 ] - [ 0.0021597400000000, -0.0002780600000000, -0.0037344400000000 ] - [ -0.0006220000000000, -0.0003633900000000, -0.0001962500000000 ] - [ 0.0014470600000000, 0.0008644700000000, 0.0007563900000000 ] - [ 0.0006034200000000, -0.0005554100000000, 0.0007140900000000 ] - [ -0.0011944800000000, -0.0006273200000000, -0.0019801500000000 ] - [ 0.0759186900000000, 0.0819428200000000, 0.0100431600000000 ] - [ -0.0025277500000000, -0.0021174400000000, 0.0005083400000000 ] - [ -0.0027489700000000, 0.0000346100000000, -0.0004038800000000 ] - [ -0.0001381700000000, -0.0003669600000000, -0.0002867000000000 ] - [ -0.0000569000000000, -0.0001175800000000, -0.0006460200000000 ] - [ 0.0002283500000000, -0.0000242300000000, -0.0004193800000000 ] - [ -0.0001692200000000, -0.0000085300000000, 0.0002637000000000 ] - [ 0.0021548600000000, 0.0002543400000000, 0.0009388300000000 ] - [ -0.0003866400000000, 0.0005062100000000, -0.0000272800000000 ] - [ -0.0000606200000000, 0.0023802900000000, 0.0001928200000000 ] - [ 0.0041516700000000, 0.0009989600000000, 0.0001116700000000 ] - [ -0.0014360000000000, -0.0004578000000000, -0.0020896500000000 ]- atom: 7 displacement: [ -0.0100000000000000, -0.0000000000102404, 0.0000000000000000 ] forces: - [ -0.0033667900000000, -0.0003942400000000, 0.0038050800000000 ] - [ -0.0007918500000000, 0.0000412100000000, -0.0006595600000000 ] - [ -0.0084886600000000, 0.0228091900000000, 0.0167418400000000 ] - [ 0.0005380400000000, 0.0021535600000000, -0.0018164800000000 ] - [ 0.0002135600000000, -0.0000931500000000, -0.0005949400000000 ] - [ -0.0077292600000000, -0.0173372500000000, 0.0092894700000000 ] - [ 0.3226498900000000, -0.0243319200000000, 0.0167002800000000 ] - [ -0.0110634900000000, -0.0023953000000000, 0.0032506100000000 ] - [ -0.0096620900000000, 0.0032324100000000, 0.0024199000000000 ] - [ -0.0080429800000000, -0.0012623200000000, 0.0006702100000000 ] - [ -0.0011342100000000, 0.0135969500000000, -0.0119686800000000 ] - [ 0.0050008400000000, -0.0100143100000000, -0.0307578300000000 ] - [ -0.0017995800000000, 0.0012558600000000, 0.0003257200000000 ] - [ 0.0002760000000000, 0.0001968600000000, -0.0005943600000000 ] - [ 0.0031837600000000, -0.0015309700000000, -0.0025092900000000 ] - [ 0.0005693700000000, -0.0003843600000000, -0.0005841000000000 ] - [ -0.0007651200000000, -0.0003048000000000, -0.0006691400000000 ] - [ -0.0000663700000000, 0.0007111100000000, -0.0003029000000000 ] - [ -0.0018076000000000, -0.0010004600000000, -0.0007677800000000 ] - [ 0.0035885200000000, 0.0012862800000000, -0.0022341000000000 ] - [ -0.0004795600000000, -0.0006355100000000, -0.0002355700000000 ] - [ 0.0105530000000000, 0.0079413000000000, -0.0016427700000000 ] - [ 0.0043825400000000, -0.0066157200000000, 0.0040488000000000 ] - [ -0.0099909700000000, -0.0016796900000000, -0.0066537200000000 ] - [ -0.0292662000000000, 0.0025632300000000, -0.0264876900000000 ] - [ 0.0051698800000000, -0.0000471000000000, -0.0017154500000000 ] - [ 0.0020631800000000, 0.0007275400000000, -0.0005123200000000 ] - [ 0.0026025200000000, -0.0012626100000000, 0.0012058400000000 ] - [ 0.0028595600000000, -0.0061527000000000, 0.0037639400000000 ] - [ -0.0017111200000000, 0.0084309900000000, 0.0187077700000000 ] - [ 0.0009728500000000, -0.0000884700000000, -0.0001254000000000 ] - [ 0.0006057700000000, -0.0001570500000000, 0.0004441800000000 ] - [ -0.0004787200000000, -0.0000077900000000, 0.0015046500000000 ] - [ -0.0031394100000000, -0.0056567100000000, -0.0025347300000000 ] - [ 0.0006868000000000, 0.0043276500000000, -0.0030838000000000 ] - [ 0.0041823000000000, -0.0004712900000000, 0.0004222500000000 ] - [ -0.1877431200000000, 0.0980860800000000, 0.0182953400000000 ] - [ 0.0070481800000000, 0.0003067300000000, 0.0015926200000000 ] - [ -0.0009722100000000, -0.0063064900000000, 0.0007753200000000 ] - [ 0.0034775100000000, 0.0013335200000000, -0.0035156600000000 ] - [ -0.0044954400000000, -0.0021019400000000, -0.0021577800000000 ] - [ 0.0006791900000000, 0.0064616800000000, 0.0017639900000000 ] - [ 0.0001462800000000, -0.0000575600000000, 0.0002885300000000 ] - [ 0.0000025700000000, -0.0000448800000000, 0.0003126200000000 ] - [ -0.0002686000000000, 0.0001336600000000, 0.0008565300000000 ] - [ -0.0001282900000000, 0.0000095400000000, 0.0003409700000000 ] - [ -0.0004389700000000, 0.0000665500000000, -0.0000831100000000 ] - [ 0.0000471800000000, -0.0001363000000000, 0.0001188000000000 ] - [ 0.0003035400000000, 0.0004098400000000, 0.0002728800000000 ] - [ -0.0000115500000000, -0.0007789500000000, 0.0011171300000000 ] - [ 0.0002251900000000, -0.0002234400000000, 0.0005004500000000 ] - [ 0.0038883300000000, 0.0012103100000000, -0.0037042400000000 ] - [ 0.0001505100000000, -0.0018036700000000, 0.0017920800000000 ] - [ -0.0141969300000000, 0.0005709200000000, -0.0026881200000000 ] - [ 0.0012556600000000, -0.0005110400000000, 0.0001836900000000 ] - [ -0.0002504400000000, 0.0000625600000000, 0.0001009900000000 ] - [ -0.0007475300000000, 0.0001339700000000, 0.0006174900000000 ] - [ -0.0004619000000000, 0.0003136300000000, 0.0002135800000000 ] - [ 0.0006998200000000, 0.0003795200000000, 0.0002506600000000 ] - [ -0.0000378100000000, -0.0007559600000000, 0.0002677700000000 ] - [ -0.0000002600000000, 0.0007550900000000, 0.0000432000000000 ] - [ -0.0020789700000000, 0.0001455200000000, 0.0038523500000000 ] - [ 0.0004565100000000, 0.0003295800000000, 0.0003056500000000 ] - [ -0.0015207700000000, -0.0010360600000000, -0.0008497300000000 ] - [ -0.0007244900000000, 0.0007066200000000, -0.0008007500000000 ] - [ 0.0013950900000000, 0.0006586500000000, 0.0019019600000000 ] - [ -0.0768681100000000, -0.0844185900000000, -0.0102606100000000 ] - [ 0.0026575400000000, 0.0017967100000000, -0.0000841400000000 ] - [ 0.0024583600000000, 0.0000077600000000, 0.0008329700000000 ] - [ -0.0000377100000000, 0.0001280100000000, -0.0001504400000000 ] - [ -0.0000651700000000, 0.0003912100000000, 0.0002120700000000 ] - [ 0.0000677600000000, -0.0000093300000000, -0.0000169600000000 ] - [ 0.0011733500000000, -0.0004510300000000, -0.0002986100000000 ] - [ -0.0030522900000000, -0.0008947800000000, -0.0009710700000000 ] - [ 0.0002839500000000, 0.0005917600000000, -0.0000070600000000 ] - [ -0.0009277700000000, -0.0019440700000000, -0.0001500400000000 ] - [ -0.0032751100000000, -0.0003332800000000, -0.0000726300000000 ] - [ 0.0015725100000000, -0.0006324900000000, 0.0021513600000000 ]- atom: 7 displacement: [ -0.0050000000061864, 0.0086602540342727, 0.0000000000000000 ] forces: - [ -0.0030849400000000, -0.0042630900000000, 0.0025828400000000 ] - [ -0.0004174800000000, -0.0006268600000000, 0.0003072100000000 ] - [ -0.0186008700000000, 0.0303484700000000, 0.0173195800000000 ] - [ -0.0024320600000000, 0.0029719300000000, -0.0026754500000000 ] - [ 0.0005048200000000, 0.0004062100000000, 0.0002257900000000 ] - [ 0.0173169000000000, 0.0148009100000000, -0.0117256400000000 ] - [ 0.1845570000000000, -0.2960457200000000, 0.0040861300000000 ] - [ -0.0007808000000000, 0.0029981900000000, -0.0058764200000000 ] - [ -0.0100208500000000, 0.0067407800000000, 0.0005215300000000 ] - [ -0.0026929100000000, -0.0089985800000000, 0.0020274600000000 ] - [ -0.0091394900000000, 0.0121629000000000, -0.0241698100000000 ] - [ 0.0078610400000000, 0.0058993900000000, 0.0205068600000000 ] - [ -0.0002384800000000, 0.0021196700000000, 0.0011405600000000 ] - [ -0.0012661800000000, 0.0018718900000000, 0.0002083800000000 ] - [ 0.0011815200000000, -0.0036989200000000, -0.0005266000000000 ] - [ 0.0008089300000000, -0.0006004800000000, 0.0007045200000000 ] - [ -0.0003438500000000, -0.0006972400000000, 0.0006366900000000 ] - [ -0.0006156100000000, 0.0007569800000000, 0.0008675800000000 ] - [ -0.0021792500000000, 0.0010020500000000, -0.0005975800000000 ] - [ 0.0026066400000000, -0.0015878400000000, 0.0011020400000000 ] - [ 0.0017514500000000, 0.0004539900000000, 0.0015391900000000 ] - [ -0.0014451300000000, 0.0177578000000000, 0.0141352500000000 ] - [ 0.0069506800000000, 0.0032044700000000, -0.0035503000000000 ] - [ -0.0026910300000000, -0.0064523800000000, -0.0029199800000000 ] - [ -0.0139479100000000, 0.0383292300000000, -0.0509637600000000 ] - [ -0.0046682700000000, -0.0008112000000000, 0.0009403100000000 ] - [ 0.0029796900000000, 0.0008319500000000, 0.0005380500000000 ] - [ 0.0023057800000000, 0.0009955000000000, -0.0002210300000000 ] - [ 0.0095368900000000, -0.0071687800000000, 0.0079382100000000 ] - [ -0.0092906100000000, 0.0041400000000000, -0.0099865000000000 ] - [ 0.0000332800000000, 0.0001640400000000, -0.0004695600000000 ] - [ 0.0008150400000000, -0.0004484300000000, 0.0005738300000000 ] - [ 0.0004479900000000, 0.0014241500000000, 0.0010133800000000 ] - [ 0.0011219900000000, -0.0004246600000000, -0.0038236700000000 ] - [ -0.0012680400000000, 0.0031570200000000, 0.0008268500000000 ] - [ 0.0018027500000000, 0.0005564800000000, -0.0000384700000000 ] - [ -0.1874386800000000, 0.1280533000000000, 0.0229291700000000 ] - [ 0.0042228100000000, -0.0014773100000000, 0.0014698900000000 ] - [ 0.0000683400000000, -0.0114176600000000, 0.0020255700000000 ] - [ -0.0045007300000000, 0.0065461900000000, 0.0015065900000000 ] - [ 0.0011183100000000, -0.0028806600000000, 0.0036115200000000 ] - [ -0.0014636200000000, -0.0068815200000000, 0.0002176900000000 ] - [ -0.0001386200000000, 0.0000771400000000, -0.0003800000000000 ] - [ 0.0003787300000000, -0.0003178500000000, -0.0002366500000000 ] - [ -0.0002064400000000, 0.0001782300000000, 0.0001096100000000 ] - [ 0.0000684500000000, -0.0000847800000000, -0.0012146400000000 ] - [ -0.0000347700000000, 0.0001907600000000, -0.0006374600000000 ] - [ -0.0000463500000000, -0.0004037800000000, -0.0000824200000000 ] - [ 0.0004076300000000, -0.0004618900000000, 0.0002432300000000 ] - [ -0.0008153000000000, 0.0018285600000000, 0.0002308700000000 ] - [ -0.0006267300000000, -0.0002505000000000, -0.0003124900000000 ] - [ 0.0052921500000000, 0.0046814700000000, -0.0042770200000000 ] - [ 0.0028172100000000, -0.0047414700000000, 0.0029859900000000 ] - [ -0.0039605600000000, -0.0005025800000000, -0.0076212000000000 ] - [ 0.0003453500000000, -0.0007863500000000, -0.0002841600000000 ] - [ 0.0000452100000000, -0.0003579600000000, -0.0002350900000000 ] - [ -0.0004145300000000, 0.0013985500000000, 0.0003616900000000 ] - [ -0.0007117200000000, 0.0005406700000000, 0.0000141900000000 ] - [ 0.0005038800000000, 0.0004137000000000, -0.0001201200000000 ] - [ 0.0001288700000000, -0.0005244700000000, -0.0001842200000000 ] - [ 0.0004793400000000, -0.0010248700000000, 0.0007427300000000 ] - [ -0.0014901400000000, 0.0015400500000000, -0.0000907000000000 ] - [ -0.0015356300000000, -0.0024107100000000, -0.0020457400000000 ] - [ -0.0012059800000000, 0.0000818100000000, -0.0032124500000000 ] - [ -0.0021391800000000, -0.0001268200000000, 0.0018774800000000 ] - [ 0.0002067100000000, 0.0003674800000000, 0.0006873100000000 ] - [ 0.0324844100000000, 0.0841794900000000, 0.0175847400000000 ] - [ 0.0011921500000000, -0.0076242000000000, 0.0001199700000000 ] - [ -0.0039237900000000, -0.0016131000000000, 0.0007778900000000 ] - [ -0.0002695400000000, -0.0004145200000000, -0.0004660000000000 ] - [ -0.0003382200000000, 0.0003887200000000, -0.0004081400000000 ] - [ -0.0000622300000000, -0.0001195500000000, -0.0006228900000000 ] - [ 0.0021868900000000, -0.0014241300000000, -0.0009781000000000 ] - [ -0.0013495900000000, 0.0002929100000000, -0.0007737300000000 ] - [ -0.0003214900000000, -0.0003468500000000, 0.0000783300000000 ] - [ 0.0035302100000000, -0.0040651900000000, -0.0016766500000000 ] - [ -0.0017745500000000, -0.0026661700000000, 0.0037056700000000 ] - [ 0.0018331200000000, 0.0008960700000000, 0.0023822700000000 ]- atom: 7 displacement: [ 0.0050000000061864, -0.0086602540342727, 0.0000000000000000 ] forces: - [ 0.0031031600000000, 0.0042934400000000, -0.0026609100000000 ] - [ 0.0004045000000000, 0.0006353900000000, -0.0002647900000000 ] - [ 0.0184234100000000, -0.0301775900000000, -0.0172317800000000 ] - [ 0.0024214800000000, -0.0029716800000000, 0.0026839800000000 ] - [ -0.0004999200000000, -0.0004012000000000, -0.0002726800000000 ] - [ -0.0173225800000000, -0.0147485900000000, 0.0117248500000000 ] - [ -0.1717679200000000, 0.2909674900000000, -0.0050827300000000 ] - [ 0.0015548900000000, -0.0020797000000000, 0.0057008100000000 ] - [ 0.0105922400000000, -0.0078562100000000, -0.0007543100000000 ] - [ 0.0038968900000000, 0.0087560000000000, -0.0018127900000000 ] - [ 0.0081467600000000, -0.0129519400000000, 0.0246711200000000 ] - [ -0.0081620000000000, -0.0048120400000000, -0.0202606800000000 ] - [ -0.0009496500000000, -0.0018931500000000, -0.0013114800000000 ] - [ 0.0020725500000000, -0.0009683600000000, -0.0003696200000000 ] - [ -0.0007722100000000, 0.0025488300000000, 0.0002920500000000 ] - [ 0.0003773200000000, 0.0003526100000000, -0.0005377800000000 ] - [ -0.0004491700000000, -0.0002128800000000, -0.0004729500000000 ] - [ 0.0002251700000000, 0.0003932700000000, -0.0006971100000000 ] - [ 0.0009996900000000, -0.0007656700000000, 0.0004113500000000 ] - [ -0.0018270400000000, 0.0025012200000000, -0.0012950500000000 ] - [ -0.0013579900000000, -0.0016051000000000, -0.0017355000000000 ] - [ 0.0025424100000000, -0.0181261500000000, -0.0140620200000000 ] - [ -0.0076736500000000, -0.0041012700000000, 0.0037292300000000 ] - [ 0.0023324900000000, 0.0075334400000000, 0.0031026800000000 ] - [ 0.0135998500000000, -0.0377469600000000, 0.0514433600000000 ] - [ 0.0048117300000000, 0.0007154900000000, -0.0008607500000000 ] - [ -0.0031669000000000, -0.0009151400000000, -0.0004594900000000 ] - [ -0.0023012800000000, -0.0011484000000000, 0.0001099800000000 ] - [ -0.0097742800000000, 0.0073028600000000, -0.0082434100000000 ] - [ 0.0094295500000000, -0.0038818600000000, 0.0099398600000000 ] - [ 0.0001409900000000, 0.0000633200000000, 0.0009055100000000 ] - [ -0.0007086600000000, 0.0001863300000000, -0.0001439900000000 ] - [ -0.0007058000000000, -0.0013903200000000, -0.0005470400000000 ] - [ -0.0012654600000000, 0.0001644100000000, 0.0033541200000000 ] - [ 0.0011608500000000, -0.0028940300000000, -0.0012756900000000 ] - [ -0.0015501000000000, -0.0005903900000000, -0.0003938300000000 ] - [ 0.1771106000000000, -0.1222894600000000, -0.0219593400000000 ] - [ -0.0051318100000000, 0.0008724900000000, -0.0015310400000000 ] - [ -0.0001686000000000, 0.0124903900000000, -0.0020913300000000 ] - [ 0.0034807400000000, -0.0060480700000000, -0.0014520000000000 ] - [ -0.0001284000000000, 0.0035001700000000, -0.0035455600000000 ] - [ 0.0015543800000000, 0.0058506500000000, -0.0001662000000000 ] - [ 0.0002150500000000, 0.0001104500000000, 0.0004784200000000 ] - [ -0.0002549700000000, 0.0001602500000000, 0.0003326800000000 ] - [ 0.0000100800000000, -0.0002019900000000, 0.0000016700000000 ] - [ -0.0001253300000000, -0.0000665500000000, 0.0011046200000000 ] - [ -0.0000823000000000, -0.0000646500000000, 0.0005396200000000 ] - [ 0.0002105400000000, 0.0004352600000000, -0.0000284700000000 ] - [ -0.0002339600000000, 0.0007043900000000, 0.0002038400000000 ] - [ 0.0009355300000000, -0.0020949000000000, 0.0002142000000000 ] - [ 0.0003285600000000, 0.0002835200000000, 0.0007589200000000 ] - [ -0.0054789600000000, -0.0049514000000000, 0.0038499300000000 ] - [ -0.0029471700000000, 0.0050163700000000, -0.0034848900000000 ] - [ 0.0042518300000000, 0.0004847600000000, 0.0071699800000000 ] - [ 0.0006620500000000, 0.0003523000000000, 0.0002435100000000 ] - [ -0.0009329500000000, -0.0002976700000000, 0.0001928600000000 ] - [ 0.0002848300000000, -0.0003222500000000, -0.0003917500000000 ] - [ -0.0002976200000000, -0.0000708900000000, 0.0000320400000000 ] - [ 0.0003985400000000, 0.0002252600000000, 0.0001622000000000 ] - [ -0.0000282300000000, -0.0005869300000000, 0.0002296500000000 ] - [ -0.0004268900000000, 0.0011768700000000, -0.0006319400000000 ] - [ 0.0015984900000000, -0.0016693100000000, 0.0002106100000000 ] - [ 0.0013791200000000, 0.0023919500000000, 0.0021689100000000 ] - [ 0.0011349000000000, -0.0002633100000000, 0.0031327800000000 ] - [ 0.0020038100000000, 0.0002842100000000, -0.0019627700000000 ] - [ -0.0000148600000000, -0.0003374700000000, -0.0007920600000000 ] - [ -0.0343244800000000, -0.0856794200000000, -0.0177873500000000 ] - [ -0.0010440000000000, 0.0073182300000000, 0.0003069200000000 ] - [ 0.0035338900000000, 0.0016374600000000, -0.0003583100000000 ] - [ 0.0000941700000000, 0.0001761500000000, 0.0000281900000000 ] - [ 0.0002167500000000, -0.0001156400000000, -0.0000282000000000 ] - [ 0.0003622800000000, 0.0000852200000000, 0.0001868500000000 ] - [ -0.0011875900000000, 0.0009630800000000, 0.0009435100000000 ] - [ 0.0004565400000000, -0.0009325100000000, 0.0007423600000000 ] - [ 0.0002222100000000, 0.0014564500000000, -0.0001170900000000 ] - [ -0.0045242600000000, 0.0045047600000000, 0.0017305500000000 ] - [ 0.0026003500000000, 0.0032989300000000, -0.0036266100000000 ] - [ -0.0016942200000000, -0.0019626600000000, -0.0023324800000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0050514400000000, -0.0018679400000000, 0.0042631100000000 ] - [ 0.0008116000000000, 0.0002702900000000, 0.0034848900000000 ] - [ -0.0045319500000000, -0.0015463800000000, -0.0076006900000000 ] - [ 0.0014795400000000, -0.0006016500000000, 0.0020330700000000 ] - [ -0.0002957900000000, -0.0003233200000000, 0.0030905200000000 ] - [ 0.0005353500000000, 0.0023130700000000, -0.0147139600000000 ] - [ -0.0190512200000000, -0.0023553000000000, -0.3288702600000000 ] - [ 0.0010467200000000, 0.0030043600000000, -0.0086785400000000 ] - [ 0.0093286400000000, 0.0008226400000000, -0.0086820700000000 ] - [ 0.0000530800000000, 0.0018125400000000, -0.0009674400000000 ] - [ 0.0200522100000000, -0.0480020800000000, 0.0115632700000000 ] - [ 0.0122307200000000, 0.0217266500000000, 0.0114453500000000 ] - [ 0.0000843800000000, -0.0000780400000000, 0.0026316500000000 ] - [ 0.0020302100000000, -0.0006550900000000, 0.0034913100000000 ] - [ -0.0031600600000000, -0.0000236400000000, 0.0089222300000000 ] - [ 0.0012630400000000, 0.0009916500000000, 0.0044668400000000 ] - [ 0.0003770800000000, -0.0013479100000000, 0.0043745500000000 ] - [ -0.0014943500000000, 0.0006803800000000, 0.0043714900000000 ] - [ -0.0010015500000000, 0.0012897600000000, 0.0026438100000000 ] - [ 0.0000015000000000, -0.0020639300000000, 0.0088369700000000 ] - [ -0.0006037500000000, -0.0004463600000000, 0.0034976900000000 ] - [ 0.0022999800000000, 0.0170710900000000, 0.0044923000000000 ] - [ -0.0033953000000000, -0.0064233000000000, -0.0013396400000000 ] - [ 0.0073810000000000, 0.0003781900000000, -0.0013179600000000 ] - [ 0.0064590900000000, -0.0317305700000000, 0.2317229800000000 ] - [ -0.0032103200000000, -0.0004367100000000, 0.0034818000000000 ] - [ -0.0011429200000000, 0.0001997700000000, 0.0024340400000000 ] - [ -0.0001707300000000, -0.0010965700000000, 0.0027840100000000 ] - [ -0.0094675900000000, 0.0067528900000000, 0.0089059000000000 ] - [ -0.0027808400000000, -0.0015175800000000, 0.0122629500000000 ] - [ -0.0005660900000000, -0.0004811200000000, -0.0006120300000000 ] - [ -0.0018985300000000, 0.0002897500000000, -0.0020037900000000 ] - [ 0.0004084400000000, 0.0000126800000000, -0.0023754200000000 ] - [ 0.0004764600000000, -0.0053648300000000, -0.0029331300000000 ] - [ 0.0016051300000000, 0.0036344500000000, 0.0004049900000000 ] - [ -0.0003700600000000, -0.0003298700000000, 0.0010148000000000 ] - [ -0.0164744300000000, 0.0157956900000000, 0.0291991700000000 ] - [ -0.0005367200000000, 0.0000263700000000, 0.0016660300000000 ] - [ -0.0012814500000000, -0.0002315000000000, 0.0023966800000000 ] - [ 0.0015002500000000, 0.0015709900000000, 0.0013642900000000 ] - [ 0.0078142100000000, 0.0070894200000000, 0.0029665400000000 ] - [ 0.0000088000000000, -0.0023488800000000, 0.0014485500000000 ] - [ -0.0002605600000000, 0.0006547200000000, -0.0019388800000000 ] - [ 0.0007075300000000, 0.0000411000000000, -0.0021984100000000 ] - [ -0.0003558600000000, -0.0007336300000000, -0.0033894500000000 ] - [ -0.0004436700000000, 0.0003146300000000, -0.0023985900000000 ] - [ 0.0012105500000000, 0.0001178000000000, -0.0023014100000000 ] - [ -0.0001234200000000, -0.0002642400000000, -0.0024932000000000 ] - [ 0.0005214800000000, 0.0001904300000000, -0.0014558400000000 ] - [ -0.0014532100000000, 0.0020153300000000, -0.0020027900000000 ] - [ -0.0001042800000000, 0.0002172100000000, -0.0011883200000000 ] - [ -0.0000800400000000, 0.0001286600000000, 0.0008846700000000 ] - [ -0.0043415900000000, 0.0117212900000000, 0.0024561500000000 ] - [ 0.0014203800000000, -0.0038333000000000, -0.0020077700000000 ] - [ 0.0002539100000000, -0.0001498500000000, -0.0009483800000000 ] - [ -0.0011635900000000, -0.0003771200000000, -0.0009160500000000 ] - [ 0.0008038600000000, 0.0011913500000000, -0.0019276100000000 ] - [ -0.0004665700000000, -0.0001129300000000, -0.0012284500000000 ] - [ 0.0000488200000000, 0.0003323800000000, -0.0011392800000000 ] - [ 0.0004270700000000, -0.0001535800000000, -0.0013974600000000 ] - [ -0.0001248100000000, 0.0007513400000000, -0.0003236500000000 ] - [ -0.0017796100000000, -0.0008400600000000, -0.0071779200000000 ] - [ -0.0006211800000000, -0.0013710000000000, -0.0014063300000000 ] - [ -0.0007171800000000, -0.0013211600000000, -0.0027042800000000 ] - [ 0.0007379600000000, 0.0007159000000000, -0.0018445500000000 ] - [ -0.0015737300000000, -0.0003385000000000, -0.0010520100000000 ] - [ 0.0087781400000000, 0.0209763400000000, 0.0406650900000000 ] - [ 0.0006954900000000, -0.0049534700000000, 0.0024513400000000 ] - [ -0.0070906100000000, -0.0004576900000000, 0.0014513600000000 ] - [ -0.0002388100000000, -0.0008591800000000, -0.0017506700000000 ] - [ -0.0006855800000000, 0.0002371700000000, -0.0020875900000000 ] - [ 0.0007141200000000, 0.0001408200000000, -0.0020761600000000 ] - [ 0.0016855700000000, -0.0012937500000000, -0.0015039100000000 ] - [ 0.0003194400000000, 0.0003097100000000, -0.0013004000000000 ] - [ 0.0002013800000000, 0.0006520200000000, -0.0009244300000000 ] - [ 0.0015207100000000, -0.0029332500000000, -0.0004881400000000 ] - [ 0.0016360400000000, 0.0035163200000000, -0.0008378200000000 ] - [ -0.0008204900000000, -0.0006918800000000, 0.0009342900000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0051164000000000, 0.0018944900000000, -0.0043419500000000 ] - [ -0.0007977700000000, -0.0002717500000000, -0.0034421400000000 ] - [ 0.0045354200000000, 0.0014641800000000, 0.0074268400000000 ] - [ -0.0014938800000000, 0.0006117800000000, -0.0019869000000000 ] - [ 0.0002919800000000, 0.0003121300000000, -0.0031439900000000 ] - [ -0.0005029500000000, -0.0023019900000000, 0.0146284000000000 ] - [ 0.0145749300000000, 0.0063347600000000, 0.3137450200000000 ] - [ -0.0002294600000000, -0.0020625400000000, 0.0085185600000000 ] - [ -0.0089312200000000, -0.0020026600000000, 0.0085147500000000 ] - [ 0.0011188000000000, -0.0020068200000000, 0.0011080200000000 ] - [ -0.0207136000000000, 0.0469389900000000, -0.0112026200000000 ] - [ -0.0124404800000000, -0.0204241500000000, -0.0113210400000000 ] - [ -0.0012612100000000, 0.0003096500000000, -0.0028361700000000 ] - [ -0.0012446000000000, 0.0015623300000000, -0.0036908000000000 ] - [ 0.0035094900000000, -0.0011062800000000, -0.0090544800000000 ] - [ -0.0000735100000000, -0.0012142100000000, -0.0043027100000000 ] - [ -0.0011877200000000, 0.0004482800000000, -0.0042116100000000 ] - [ 0.0011156200000000, 0.0004543500000000, -0.0042148800000000 ] - [ -0.0001741200000000, -0.0010641200000000, -0.0028242600000000 ] - [ 0.0008198900000000, 0.0029983800000000, -0.0091403300000000 ] - [ 0.0009901300000000, -0.0006986500000000, -0.0036846600000000 ] - [ -0.0011967600000000, -0.0175061700000000, -0.0042890500000000 ] - [ 0.0026279200000000, 0.0055685900000000, 0.0015584400000000 ] - [ -0.0078311100000000, 0.0007547400000000, 0.0015803000000000 ] - [ -0.0041367800000000, 0.0285523200000000, -0.2175675700000000 ] - [ 0.0033456900000000, 0.0003395800000000, -0.0033696100000000 ] - [ 0.0010052800000000, -0.0002549200000000, -0.0023286300000000 ] - [ 0.0001434000000000, 0.0009283800000000, -0.0028581500000000 ] - [ 0.0093010100000000, -0.0065971600000000, -0.0089543400000000 ] - [ 0.0029944700000000, 0.0016861800000000, -0.0121923700000000 ] - [ 0.0007301300000000, 0.0007021900000000, 0.0010584100000000 ] - [ 0.0020082000000000, -0.0005398800000000, 0.0024507400000000 ] - [ -0.0006883300000000, 0.0000161800000000, 0.0027927200000000 ] - [ -0.0006178800000000, 0.0052025800000000, 0.0025131600000000 ] - [ -0.0017218900000000, -0.0034107000000000, -0.0008585100000000 ] - [ 0.0006440000000000, 0.0002989300000000, -0.0014666400000000 ] - [ 0.0180379900000000, -0.0165929100000000, -0.0291085100000000 ] - [ -0.0004138900000000, -0.0006452400000000, -0.0017343200000000 ] - [ 0.0011997000000000, 0.0013645400000000, -0.0024621200000000 ] - [ -0.0024287900000000, -0.0010870800000000, -0.0012926900000000 ] - [ -0.0069358400000000, -0.0064609800000000, -0.0028895400000000 ] - [ 0.0000844300000000, 0.0013178300000000, -0.0013827600000000 ] - [ 0.0003396300000000, -0.0004747400000000, 0.0020495400000000 ] - [ -0.0005863200000000, -0.0001993400000000, 0.0023060200000000 ] - [ 0.0001598400000000, 0.0007033700000000, 0.0034954700000000 ] - [ 0.0003888000000000, -0.0004788100000000, 0.0023010600000000 ] - [ -0.0013131300000000, 0.0000064900000000, 0.0021982800000000 ] - [ 0.0002875300000000, 0.0002999500000000, 0.0024012900000000 ] - [ -0.0003504000000000, 0.0000474100000000, 0.0019014000000000 ] - [ 0.0015908200000000, -0.0023183300000000, 0.0024562200000000 ] - [ -0.0001849600000000, -0.0001862100000000, 0.0016337600000000 ] - [ -0.0001172500000000, -0.0004181400000000, -0.0012836300000000 ] - [ 0.0042482800000000, -0.0115447500000000, -0.0029195100000000 ] - [ -0.0011144900000000, 0.0037486500000000, 0.0015921800000000 ] - [ 0.0007491800000000, -0.0002794700000000, 0.0009165700000000 ] - [ 0.0002872400000000, -0.0002754400000000, 0.0008832200000000 ] - [ -0.0009269800000000, -0.0000985200000000, 0.0018823500000000 ] - [ -0.0005406500000000, 0.0005738400000000, 0.0012719800000000 ] - [ 0.0008635500000000, 0.0003082200000000, 0.0011849500000000 ] - [ -0.0003284700000000, -0.0009437700000000, 0.0014424000000000 ] - [ 0.0001773600000000, -0.0005959400000000, 0.0004208000000000 ] - [ 0.0019206500000000, 0.0007205600000000, 0.0074053300000000 ] - [ 0.0004627200000000, 0.0013494000000000, 0.0015125700000000 ] - [ 0.0006445300000000, 0.0011624900000000, 0.0026131400000000 ] - [ -0.0008621500000000, -0.0005639500000000, 0.0017464400000000 ] - [ 0.0017935900000000, 0.0003697900000000, 0.0009432600000000 ] - [ -0.0085772600000000, -0.0207723800000000, -0.0397365100000000 ] - [ -0.0005571900000000, 0.0046217100000000, -0.0020404000000000 ] - [ 0.0067556700000000, 0.0004869900000000, -0.0010324800000000 ] - [ 0.0000601400000000, 0.0006159700000000, 0.0013167700000000 ] - [ 0.0005749800000000, 0.0000321400000000, 0.0016556400000000 ] - [ -0.0004234600000000, -0.0001693900000000, 0.0016439600000000 ] - [ -0.0006934200000000, 0.0008409600000000, 0.0014723600000000 ] - [ -0.0012424200000000, -0.0009577400000000, 0.0012645600000000 ] - [ -0.0003049100000000, 0.0004486800000000, 0.0008859600000000 ] - [ -0.0025360600000000, 0.0034025200000000, 0.0005306300000000 ] - [ -0.0007744700000000, -0.0028820400000000, 0.0008557300000000 ] - [ 0.0009564300000000, -0.0003933300000000, -0.0009133500000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000102404, 0.0000000000000000 ] forces: - [ -0.0000559500000000, 0.0001462400000000, -0.0000103100000000 ] - [ -0.0000834800000000, -0.0004077600000000, -0.0005924000000000 ] - [ -0.0020147600000000, 0.0064631300000000, 0.0035141700000000 ] - [ 0.0001766700000000, 0.0002597300000000, -0.0004624200000000 ] - [ -0.0000797000000000, -0.0001793100000000, -0.0002224700000000 ] - [ -0.0024214800000000, -0.0054420500000000, 0.0014294800000000 ] - [ 0.0285809300000000, 0.0009366900000000, 0.0055037100000000 ] - [ -0.0003725300000000, 0.0004229300000000, 0.0006538200000000 ] - [ -0.0054128600000000, -0.0008470800000000, 0.0018997000000000 ] - [ -0.0020060800000000, 0.0010419400000000, -0.0000656600000000 ] - [ 0.0077583500000000, 0.0042938700000000, 0.0001800000000000 ] - [ 0.0023086300000000, -0.0025131900000000, -0.0009734700000000 ] - [ -0.0005585700000000, 0.0006578300000000, -0.0002363800000000 ] - [ -0.0009601800000000, 0.0012695600000000, -0.0009946300000000 ] - [ 0.0016889600000000, -0.0007174500000000, 0.0015180300000000 ] - [ 0.0006952400000000, 0.0000520700000000, -0.0003289500000000 ] - [ -0.0006992900000000, -0.0004131500000000, -0.0000545700000000 ] - [ 0.0001151300000000, 0.0005353200000000, -0.0005928000000000 ] - [ -0.0007024100000000, -0.0001510100000000, -0.0003914100000000 ] - [ 0.0006167900000000, 0.0005732700000000, -0.0005859800000000 ] - [ 0.0001484000000000, -0.0006004500000000, -0.0005190700000000 ] - [ 0.0020728000000000, -0.0006183200000000, -0.0005980700000000 ] - [ -0.0001472700000000, -0.0006966700000000, 0.0006161200000000 ] - [ -0.0016240300000000, -0.0000083300000000, -0.0008715000000000 ] - [ -0.0400651200000000, 0.0121625900000000, -0.0269410400000000 ] - [ 0.0005882000000000, 0.0000519700000000, -0.0005422700000000 ] - [ 0.0015148600000000, 0.0004816300000000, -0.0000547000000000 ] - [ 0.0006919700000000, -0.0002500900000000, 0.0006464900000000 ] - [ 0.0052059000000000, -0.0080973100000000, -0.0027828000000000 ] - [ -0.0018921900000000, 0.0039608100000000, -0.0028976300000000 ] - [ 0.0003390200000000, 0.0000459800000000, 0.0001113000000000 ] - [ 0.0012580900000000, -0.0002245500000000, 0.0013119900000000 ] - [ -0.0009856000000000, 0.0005540200000000, 0.0019501700000000 ] - [ -0.0002694400000000, -0.0003195400000000, -0.0001648400000000 ] - [ 0.0000633600000000, 0.0002456500000000, -0.0005042600000000 ] - [ 0.0007102800000000, 0.0000875000000000, -0.0003180700000000 ] - [ 0.0017141100000000, -0.0056205500000000, 0.0118380100000000 ] - [ -0.0003320200000000, -0.0007267200000000, -0.0004240000000000 ] - [ 0.0006505300000000, -0.0001806000000000, -0.0004433000000000 ] - [ 0.0049446500000000, 0.0003300100000000, -0.0009829200000000 ] - [ -0.0045893800000000, 0.0011673100000000, -0.0024905500000000 ] - [ -0.0001349600000000, -0.0001462700000000, -0.0002381700000000 ] - [ 0.0000635700000000, -0.0000700100000000, 0.0002581100000000 ] - [ 0.0000324200000000, -0.0002100200000000, 0.0004370200000000 ] - [ -0.0004409500000000, 0.0000533400000000, 0.0000278400000000 ] - [ 0.0000583800000000, -0.0002937200000000, 0.0002659400000000 ] - [ 0.0000992000000000, 0.0000643700000000, -0.0002504300000000 ] - [ 0.0000268100000000, -0.0001066300000000, 0.0005146800000000 ] - [ 0.0000885800000000, 0.0001614900000000, 0.0003599400000000 ] - [ 0.0001135600000000, -0.0003147300000000, 0.0004382600000000 ] - [ -0.0001116100000000, -0.0000565800000000, 0.0004208000000000 ] - [ -0.0001208200000000, -0.0013970400000000, -0.0006851500000000 ] - [ 0.0022178400000000, -0.0074770100000000, -0.0017832200000000 ] - [ -0.0011009300000000, -0.0023708700000000, -0.0011059500000000 ] - [ 0.0005791500000000, -0.0002806800000000, 0.0000699200000000 ] - [ 0.0002146700000000, -0.0001488400000000, 0.0001210100000000 ] - [ -0.0003835500000000, 0.0006660100000000, -0.0001597900000000 ] - [ -0.0005125100000000, 0.0002459200000000, 0.0001440500000000 ] - [ 0.0007399400000000, 0.0004157600000000, 0.0001905800000000 ] - [ -0.0000405200000000, -0.0005769500000000, 0.0001882700000000 ] - [ 0.0000539300000000, 0.0001441700000000, 0.0000459500000000 ] - [ -0.0001808300000000, -0.0001919300000000, 0.0006139100000000 ] - [ 0.0000935500000000, 0.0002340300000000, 0.0003378700000000 ] - [ -0.0000761600000000, -0.0002227800000000, 0.0002300700000000 ] - [ -0.0001086800000000, 0.0000813200000000, -0.0000435600000000 ] - [ 0.0003088200000000, 0.0001588400000000, 0.0003307100000000 ] - [ 0.0007628400000000, 0.0033191300000000, 0.0131940900000000 ] - [ 0.0001189600000000, 0.0002521800000000, -0.0000394500000000 ] - [ 0.0021666900000000, 0.0000282800000000, 0.0004279400000000 ] - [ -0.0001328800000000, -0.0001325900000000, -0.0000596700000000 ] - [ 0.0000011500000000, 0.0001891900000000, -0.0000756000000000 ] - [ -0.0001187700000000, -0.0000026500000000, -0.0000332100000000 ] - [ 0.0004527400000000, -0.0001434000000000, 0.0001027800000000 ] - [ -0.0006745100000000, -0.0004042200000000, -0.0000010100000000 ] - [ -0.0000104200000000, 0.0005957600000000, 0.0000664600000000 ] - [ -0.0010263900000000, 0.0003679500000000, 0.0000842200000000 ] - [ -0.0000124800000000, 0.0002424100000000, -0.0000519500000000 ] - [ 0.0004236900000000, -0.0003991800000000, 0.0005302000000000 ]- atom: 25 displacement: [ -0.0100000000000000, -0.0000000000102404, 0.0000000000000000 ] forces: - [ 0.0000586900000000, -0.0001471100000000, -0.0000466000000000 ] - [ 0.0000819100000000, 0.0004066800000000, 0.0006398000000000 ] - [ 0.0020027000000000, -0.0064343800000000, -0.0035313300000000 ] - [ -0.0001795700000000, -0.0002572400000000, 0.0004977000000000 ] - [ 0.0000791900000000, 0.0001766700000000, 0.0001818100000000 ] - [ 0.0024057500000000, 0.0054413000000000, -0.0013624700000000 ] - [ -0.0295162100000000, -0.0007935200000000, -0.0050306600000000 ] - [ 0.0011880000000000, 0.0004761800000000, -0.0008139100000000 ] - [ 0.0057632500000000, -0.0002996900000000, -0.0020504500000000 ] - [ 0.0031641800000000, -0.0012943100000000, 0.0002483400000000 ] - [ -0.0085521600000000, -0.0051242800000000, 0.0000654100000000 ] - [ -0.0026697100000000, 0.0036835500000000, 0.0012032900000000 ] - [ -0.0006191800000000, -0.0004228200000000, 0.0000663300000000 ] - [ 0.0017428800000000, -0.0003597800000000, 0.0008200100000000 ] - [ -0.0012986800000000, -0.0004188300000000, -0.0016840600000000 ] - [ 0.0004932500000000, -0.0002867400000000, 0.0005031400000000 ] - [ -0.0001005100000000, -0.0004960200000000, 0.0002283800000000 ] - [ -0.0005032600000000, 0.0006092300000000, 0.0007651400000000 ] - [ -0.0004863400000000, 0.0003843700000000, 0.0002083700000000 ] - [ 0.0001793300000000, 0.0003371900000000, 0.0004020700000000 ] - [ 0.0002431100000000, -0.0005447900000000, 0.0003352700000000 ] - [ -0.0008946600000000, 0.0003703400000000, 0.0007643500000000 ] - [ -0.0006480200000000, -0.0001989700000000, -0.0004539700000000 ] - [ 0.0012322800000000, 0.0011464500000000, 0.0010378100000000 ] - [ 0.0399851300000000, -0.0118807700000000, 0.0265643600000000 ] - [ -0.0004649900000000, -0.0001384300000000, 0.0006234300000000 ] - [ -0.0016521500000000, -0.0005481500000000, 0.0001355200000000 ] - [ -0.0007032000000000, 0.0001008500000000, -0.0007467700000000 ] - [ -0.0053051700000000, 0.0080799000000000, 0.0026356000000000 ] - [ 0.0019885400000000, -0.0039063200000000, 0.0027881900000000 ] - [ -0.0001696200000000, 0.0001790600000000, 0.0003246300000000 ] - [ -0.0011423200000000, -0.0000328500000000, -0.0008702900000000 ] - [ 0.0007165300000000, -0.0005127400000000, -0.0015036500000000 ] - [ 0.0000964500000000, 0.0001129500000000, -0.0002597200000000 ] - [ -0.0001755600000000, 0.0000067000000000, 0.0000734500000000 ] - [ -0.0004363100000000, -0.0001210100000000, -0.0001178800000000 ] - [ -0.0008040600000000, 0.0052682600000000, -0.0120544100000000 ] - [ -0.0005642200000000, 0.0000991000000000, 0.0003767200000000 ] - [ -0.0007412800000000, 0.0012571600000000, 0.0003966300000000 ] - [ -0.0059942200000000, 0.0001065900000000, 0.0010373200000000 ] - [ 0.0054327500000000, -0.0005478000000000, 0.0025118000000000 ] - [ 0.0002274200000000, -0.0009428100000000, 0.0002748800000000 ] - [ 0.0000121100000000, 0.0002552600000000, -0.0001604000000000 ] - [ 0.0000915300000000, 0.0000508600000000, -0.0003393500000000 ] - [ 0.0002413200000000, -0.0000811500000000, 0.0000675400000000 ] - [ -0.0001145100000000, 0.0001366100000000, -0.0003743400000000 ] - [ -0.0002082800000000, 0.0000617900000000, 0.0001424000000000 ] - [ 0.0001347300000000, 0.0001359900000000, -0.0006198900000000 ] - [ 0.0000870400000000, 0.0000810800000000, 0.0000840600000000 ] - [ 0.0000083600000000, 0.0000400200000000, 0.0000050000000000 ] - [ -0.0001862000000000, 0.0000878700000000, 0.0000234200000000 ] - [ -0.0000394000000000, 0.0011457700000000, 0.0002379900000000 ] - [ -0.0023198700000000, 0.0076451100000000, 0.0013224700000000 ] - [ 0.0014100300000000, 0.0023502300000000, 0.0006565400000000 ] - [ 0.0004250500000000, -0.0001524000000000, -0.0001108600000000 ] - [ -0.0010921500000000, -0.0005050500000000, -0.0001605700000000 ] - [ 0.0002576500000000, 0.0004246200000000, 0.0001147400000000 ] - [ -0.0004963000000000, 0.0002190700000000, -0.0001019200000000 ] - [ 0.0001662500000000, 0.0002248700000000, -0.0001494400000000 ] - [ 0.0001407000000000, -0.0005270700000000, -0.0001466800000000 ] - [ 0.0000024900000000, 0.0000103300000000, 0.0000657700000000 ] - [ 0.0002885000000000, 0.0000657200000000, -0.0004998700000000 ] - [ -0.0002565300000000, -0.0002628500000000, -0.0002249700000000 ] - [ -0.0000000300000000, 0.0000369200000000, -0.0003226500000000 ] - [ -0.0000177400000000, 0.0000761200000000, -0.0000474200000000 ] - [ -0.0001095600000000, -0.0001298100000000, -0.0004234600000000 ] - [ -0.0005382700000000, -0.0030835300000000, -0.0128543000000000 ] - [ 0.0000124500000000, -0.0005148800000000, 0.0004870700000000 ] - [ -0.0024477400000000, -0.0000125200000000, 0.0000151800000000 ] - [ -0.0000444400000000, -0.0001102500000000, -0.0003802600000000 ] - [ -0.0001214400000000, 0.0000833300000000, -0.0003642700000000 ] - [ 0.0004122800000000, -0.0000290200000000, -0.0004071000000000 ] - [ 0.0005525900000000, -0.0003192000000000, -0.0001405800000000 ] - [ -0.0002315800000000, -0.0002362300000000, -0.0000368600000000 ] - [ -0.0000924200000000, 0.0005075300000000, -0.0001045400000000 ] - [ 0.0000180400000000, 0.0000698200000000, -0.0000427500000000 ] - [ 0.0008920600000000, 0.0004098700000000, 0.0000946900000000 ] - [ -0.0002966800000000, -0.0006879900000000, -0.0004879400000000 ]- atom: 25 displacement: [ -0.0050000000061864, 0.0086602540342727, 0.0000000000000000 ] forces: - [ -0.0002946200000000, 0.0001652000000000, 0.0004383900000000 ] - [ -0.0002314900000000, 0.0009859800000000, 0.0007545200000000 ] - [ 0.0056219500000000, -0.0112041500000000, -0.0056920200000000 ] - [ 0.0001749200000000, -0.0004955000000000, 0.0009117400000000 ] - [ -0.0001048900000000, 0.0000118500000000, 0.0005730800000000 ] - [ -0.0039092700000000, 0.0005640200000000, -0.0024368200000000 ] - [ -0.0171826600000000, 0.0363915100000000, -0.0288784700000000 ] - [ -0.0018877300000000, -0.0002040200000000, 0.0002631700000000 ] - [ 0.0099645200000000, -0.0007895500000000, -0.0033478100000000 ] - [ 0.0028982500000000, 0.0009572300000000, -0.0007089000000000 ] - [ 0.0008627500000000, -0.0085498000000000, 0.0029765700000000 ] - [ -0.0069588000000000, -0.0066451000000000, -0.0092846500000000 ] - [ -0.0011878200000000, -0.0015812600000000, 0.0005697300000000 ] - [ 0.0031951600000000, -0.0018252900000000, 0.0013562400000000 ] - [ -0.0003741800000000, 0.0015374600000000, -0.0019280300000000 ] - [ 0.0004670900000000, -0.0002567200000000, 0.0006343800000000 ] - [ 0.0000275800000000, -0.0005291900000000, 0.0004307400000000 ] - [ -0.0005970400000000, 0.0007763600000000, 0.0013428800000000 ] - [ -0.0004103900000000, 0.0003066800000000, 0.0005442300000000 ] - [ 0.0002879900000000, 0.0004730500000000, 0.0006521700000000 ] - [ -0.0001805600000000, -0.0007199300000000, 0.0005498000000000 ] - [ 0.0006768500000000, 0.0007604900000000, -0.0006578300000000 ] - [ -0.0007564300000000, -0.0016252500000000, 0.0012317200000000 ] - [ 0.0012055200000000, 0.0021473500000000, 0.0008827300000000 ] - [ 0.0302275700000000, -0.0614534900000000, 0.0448401900000000 ] - [ 0.0017952700000000, 0.0003799600000000, 0.0000492400000000 ] - [ -0.0023193400000000, -0.0007212600000000, 0.0003565000000000 ] - [ -0.0005057700000000, -0.0005555200000000, 0.0002055700000000 ] - [ -0.0126037600000000, 0.0100779400000000, 0.0063559000000000 ] - [ 0.0075423700000000, 0.0104153300000000, -0.0021532300000000 ] - [ 0.0002926800000000, 0.0002312400000000, 0.0004198200000000 ] - [ -0.0023363800000000, 0.0001952500000000, -0.0020007400000000 ] - [ 0.0004813600000000, -0.0013434800000000, 0.0001010200000000 ] - [ 0.0001835600000000, -0.0017003700000000, -0.0009110900000000 ] - [ 0.0002328900000000, 0.0002069900000000, -0.0006744800000000 ] - [ -0.0002753900000000, -0.0003813700000000, 0.0001228800000000 ] - [ -0.0056862700000000, 0.0051906600000000, -0.0132751400000000 ] - [ 0.0004160800000000, 0.0008199700000000, 0.0009704200000000 ] - [ -0.0015201400000000, 0.0028063200000000, 0.0004314700000000 ] - [ -0.0024635400000000, -0.0006630900000000, 0.0006714700000000 ] - [ 0.0056783600000000, 0.0067889800000000, 0.0007610600000000 ] - [ 0.0013157600000000, 0.0031852800000000, -0.0003631300000000 ] - [ 0.0000828600000000, 0.0004265500000000, -0.0003446400000000 ] - [ 0.0000707300000000, 0.0002649000000000, -0.0006073600000000 ] - [ 0.0000560400000000, -0.0001930700000000, 0.0000507700000000 ] - [ -0.0002568400000000, 0.0003646800000000, -0.0001938900000000 ] - [ -0.0002512500000000, 0.0000239200000000, 0.0001054300000000 ] - [ 0.0001232600000000, 0.0002163200000000, -0.0012115200000000 ] - [ 0.0000670900000000, 0.0001564500000000, -0.0000712900000000 ] - [ -0.0000218800000000, -0.0001420000000000, -0.0000367600000000 ] - [ -0.0000602900000000, 0.0001415400000000, -0.0000732100000000 ] - [ -0.0007513100000000, 0.0007075000000000, 0.0006272200000000 ] - [ -0.0058184100000000, 0.0147605300000000, 0.0027879700000000 ] - [ -0.0015368100000000, 0.0067236700000000, 0.0028942900000000 ] - [ 0.0006949500000000, 0.0001128400000000, -0.0002610500000000 ] - [ -0.0015878800000000, -0.0004168100000000, -0.0002579800000000 ] - [ 0.0003499400000000, -0.0003273800000000, -0.0003474600000000 ] - [ -0.0004347200000000, 0.0001826700000000, -0.0001776100000000 ] - [ 0.0000424200000000, 0.0001764000000000, -0.0002718300000000 ] - [ 0.0001490000000000, -0.0007381600000000, -0.0001992700000000 ] - [ -0.0001251000000000, 0.0002971100000000, -0.0001260300000000 ] - [ 0.0001333900000000, -0.0002379500000000, -0.0005364700000000 ] - [ -0.0000597000000000, -0.0000345400000000, -0.0001292800000000 ] - [ -0.0001305400000000, -0.0001521100000000, -0.0003219700000000 ] - [ 0.0002174500000000, 0.0001811200000000, -0.0006418600000000 ] - [ -0.0001344000000000, -0.0001732900000000, -0.0004909800000000 ] - [ -0.0001368100000000, -0.0074495100000000, 0.0059561300000000 ] - [ 0.0009244600000000, 0.0005182300000000, 0.0004221500000000 ] - [ -0.0039158800000000, 0.0004774100000000, -0.0004011700000000 ] - [ 0.0000658000000000, 0.0000478000000000, -0.0004907300000000 ] - [ -0.0001363400000000, 0.0000589000000000, -0.0005062300000000 ] - [ 0.0006121400000000, 0.0000063300000000, -0.0005713600000000 ] - [ 0.0005132700000000, -0.0002957800000000, -0.0002296700000000 ] - [ -0.0004378500000000, -0.0003402500000000, -0.0001744000000000 ] - [ 0.0000111400000000, 0.0006473200000000, -0.0002340900000000 ] - [ -0.0002843000000000, 0.0000231800000000, 0.0001282100000000 ] - [ 0.0007323300000000, 0.0008379000000000, -0.0004316600000000 ] - [ -0.0005279600000000, -0.0009831600000000, -0.0007176700000000 ]- atom: 25 displacement: [ 0.0050000000061864, -0.0086602540342727, 0.0000000000000000 ] forces: - [ 0.0003037500000000, -0.0001637900000000, -0.0005013400000000 ] - [ 0.0002267000000000, -0.0009899600000000, -0.0007129700000000 ] - [ -0.0056333700000000, 0.0112860100000000, 0.0057159900000000 ] - [ -0.0001789200000000, 0.0004980000000000, -0.0008832600000000 ] - [ 0.0001085700000000, -0.0000123200000000, -0.0006216000000000 ] - [ 0.0038913200000000, -0.0006314900000000, 0.0025354100000000 ] - [ 0.0160423600000000, -0.0364067300000000, 0.0285281400000000 ] - [ 0.0026980400000000, 0.0011202700000000, -0.0004168300000000 ] - [ -0.0097168400000000, -0.0003733400000000, 0.0032086100000000 ] - [ -0.0017313700000000, -0.0011978900000000, 0.0008872800000000 ] - [ -0.0015468600000000, 0.0074131900000000, -0.0026826100000000 ] - [ 0.0065654500000000, 0.0078436200000000, 0.0094846400000000 ] - [ 0.0000110100000000, 0.0018348600000000, -0.0007479800000000 ] - [ -0.0024219000000000, 0.0027322500000000, -0.0015411300000000 ] - [ 0.0007767400000000, -0.0026929400000000, 0.0017729400000000 ] - [ 0.0007198700000000, 0.0000200000000000, -0.0004691900000000 ] - [ -0.0008275400000000, -0.0003796000000000, -0.0002636600000000 ] - [ 0.0002104600000000, 0.0003666000000000, -0.0011814800000000 ] - [ -0.0007778500000000, -0.0000760100000000, -0.0007325800000000 ] - [ 0.0005083900000000, 0.0004432300000000, -0.0008504600000000 ] - [ 0.0005745000000000, -0.0004259100000000, -0.0007422100000000 ] - [ 0.0005146200000000, -0.0010298300000000, 0.0008107700000000 ] - [ -0.0000343900000000, 0.0007392800000000, -0.0010665100000000 ] - [ -0.0016097700000000, -0.0010106000000000, -0.0007179000000000 ] - [ -0.0306116300000000, 0.0623683400000000, -0.0443978500000000 ] - [ -0.0016680800000000, -0.0004786400000000, 0.0000316700000000 ] - [ 0.0021975700000000, 0.0006699500000000, -0.0002653100000000 ] - [ 0.0004960600000000, 0.0004053600000000, -0.0002944900000000 ] - [ 0.0127553000000000, -0.0101909300000000, -0.0066151500000000 ] - [ -0.0073034400000000, -0.0102929700000000, 0.0019920600000000 ] - [ -0.0001247100000000, -0.0000111700000000, 0.0000125300000000 ] - [ 0.0024626200000000, -0.0004474800000000, 0.0024510600000000 ] - [ -0.0007666600000000, 0.0014009500000000, 0.0003420500000000 ] - [ -0.0003630000000000, 0.0015043000000000, 0.0004924200000000 ] - [ -0.0003481100000000, 0.0000385000000000, 0.0002435300000000 ] - [ 0.0005531900000000, 0.0003515300000000, -0.0005622200000000 ] - [ 0.0065736800000000, -0.0056508300000000, 0.0129181800000000 ] - [ -0.0013135500000000, -0.0014527600000000, -0.0010235900000000 ] - [ 0.0014463700000000, -0.0017420100000000, -0.0004870000000000 ] - [ 0.0015087700000000, 0.0011075400000000, -0.0006420500000000 ] - [ -0.0048743400000000, -0.0062833600000000, -0.0007129400000000 ] - [ -0.0012248800000000, -0.0042809200000000, 0.0004075900000000 ] - [ -0.0000077300000000, -0.0002437800000000, 0.0004453500000000 ] - [ 0.0000528900000000, -0.0004237700000000, 0.0007091000000000 ] - [ -0.0002572800000000, 0.0001673900000000, 0.0000527000000000 ] - [ 0.0002024500000000, -0.0005225700000000, 0.0000890700000000 ] - [ 0.0001400900000000, 0.0001022300000000, -0.0002119400000000 ] - [ 0.0000390600000000, -0.0001872100000000, 0.0011139000000000 ] - [ 0.0001080400000000, 0.0000861900000000, 0.0005183500000000 ] - [ 0.0001460100000000, -0.0001360300000000, 0.0004846100000000 ] - [ -0.0002378300000000, -0.0001107800000000, 0.0005201400000000 ] - [ 0.0005816000000000, -0.0009759200000000, -0.0010839100000000 ] - [ 0.0057793800000000, -0.0147235100000000, -0.0032620700000000 ] - [ 0.0018428700000000, -0.0066609800000000, -0.0033014800000000 ] - [ 0.0003099000000000, -0.0005515200000000, 0.0002234600000000 ] - [ 0.0007142200000000, -0.0002344000000000, 0.0002180600000000 ] - [ -0.0004831700000000, 0.0014185200000000, 0.0003129600000000 ] - [ -0.0005721000000000, 0.0002822000000000, 0.0002216700000000 ] - [ 0.0008657100000000, 0.0004643300000000, 0.0003154500000000 ] - [ -0.0000487500000000, -0.0003643700000000, 0.0002431100000000 ] - [ 0.0001818400000000, -0.0001436600000000, 0.0002376600000000 ] - [ -0.0000223000000000, 0.0001113500000000, 0.0006626400000000 ] - [ -0.0001006800000000, 0.0000093700000000, 0.0002467400000000 ] - [ 0.0000565800000000, -0.0000346700000000, 0.0002359900000000 ] - [ -0.0003448700000000, -0.0000251900000000, 0.0005543400000000 ] - [ 0.0003366100000000, 0.0002038300000000, 0.0004011500000000 ] - [ 0.0003269600000000, 0.0078103700000000, -0.0054647600000000 ] - [ -0.0007898300000000, -0.0007795100000000, 0.0000166700000000 ] - [ 0.0036822200000000, -0.0004653500000000, 0.0008550500000000 ] - [ -0.0002427500000000, -0.0002898700000000, 0.0000538700000000 ] - [ 0.0000162000000000, 0.0002150000000000, 0.0000705200000000 ] - [ -0.0003194300000000, -0.0000383300000000, 0.0001358700000000 ] - [ 0.0004905300000000, -0.0001655000000000, 0.0001939500000000 ] - [ -0.0004694600000000, -0.0003014300000000, 0.0001379000000000 ] - [ -0.0001134800000000, 0.0004570100000000, 0.0001970500000000 ] - [ -0.0007338100000000, 0.0004222300000000, -0.0000844900000000 ] - [ 0.0001452200000000, -0.0001920900000000, 0.0004783100000000 ] - [ 0.0006569200000000, -0.0001019000000000, 0.0007604600000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0007972400000000, 0.0002438200000000, -0.0016785500000000 ] - [ -0.0015791500000000, -0.0003432000000000, -0.0020914600000000 ] - [ -0.0026139200000000, 0.0097865500000000, 0.0107198600000000 ] - [ -0.0002245700000000, 0.0002735400000000, -0.0019176300000000 ] - [ 0.0006061400000000, 0.0008263700000000, -0.0015647400000000 ] - [ -0.0008588100000000, -0.0041057900000000, 0.0087612000000000 ] - [ 0.0245838700000000, -0.0421962000000000, 0.2178843500000000 ] - [ 0.0009087900000000, -0.0004692700000000, 0.0022844400000000 ] - [ -0.0024057600000000, -0.0000844600000000, 0.0033217400000000 ] - [ -0.0006675600000000, -0.0010234000000000, 0.0029065700000000 ] - [ -0.0102847500000000, 0.0269128600000000, 0.0125291700000000 ] - [ -0.0043864200000000, -0.0062927000000000, 0.0090451300000000 ] - [ -0.0005744700000000, 0.0009163000000000, -0.0004514100000000 ] - [ -0.0017071200000000, 0.0019531400000000, -0.0015379300000000 ] - [ 0.0040976200000000, -0.0026794300000000, -0.0073963300000000 ] - [ 0.0001972200000000, -0.0016871400000000, -0.0022568700000000 ] - [ -0.0004222500000000, -0.0002435100000000, -0.0023568400000000 ] - [ 0.0003581500000000, 0.0009320600000000, -0.0021561800000000 ] - [ -0.0008310900000000, -0.0005159500000000, -0.0020824500000000 ] - [ 0.0004472500000000, 0.0013487300000000, -0.0035264600000000 ] - [ 0.0007429000000000, -0.0005607800000000, -0.0023397500000000 ] - [ 0.0013736500000000, -0.0033179400000000, -0.0025766600000000 ] - [ 0.0003362000000000, 0.0013588600000000, -0.0009172400000000 ] - [ -0.0028524200000000, -0.0000996900000000, -0.0017085500000000 ] - [ -0.0254142000000000, 0.0346404000000000, -0.2310081600000000 ] - [ 0.0003734000000000, -0.0001173800000000, -0.0022463000000000 ] - [ 0.0004953200000000, -0.0003753800000000, -0.0022531700000000 ] - [ 0.0006830900000000, 0.0006105900000000, -0.0016740500000000 ] - [ -0.0022168400000000, 0.0045952600000000, -0.0064132300000000 ] - [ -0.0037041400000000, -0.0053055100000000, -0.0064088100000000 ] - [ 0.0007049400000000, 0.0005338100000000, -0.0000789000000000 ] - [ 0.0023733600000000, -0.0005801600000000, 0.0020374100000000 ] - [ 0.0022998700000000, 0.0017573500000000, 0.0078906900000000 ] - [ -0.0013382200000000, 0.0023877400000000, 0.0015441200000000 ] - [ -0.0007371200000000, -0.0009972700000000, 0.0003571200000000 ] - [ 0.0006070500000000, 0.0000393500000000, -0.0002345500000000 ] - [ 0.0120855400000000, -0.0097564900000000, -0.0077939700000000 ] - [ 0.0002304200000000, -0.0007339900000000, -0.0010713500000000 ] - [ 0.0003555400000000, -0.0001580300000000, -0.0010204500000000 ] - [ -0.0011557100000000, -0.0000086500000000, -0.0020383800000000 ] - [ -0.0050182900000000, -0.0047924800000000, -0.0038449200000000 ] - [ -0.0002946700000000, -0.0011659100000000, -0.0013847000000000 ] - [ 0.0000273300000000, -0.0001218400000000, 0.0007738400000000 ] - [ -0.0001243100000000, -0.0002952100000000, 0.0011347400000000 ] - [ -0.0000493100000000, 0.0006528800000000, 0.0026481200000000 ] - [ 0.0002927800000000, -0.0000551800000000, 0.0006753600000000 ] - [ -0.0012184900000000, 0.0000786400000000, 0.0012408900000000 ] - [ 0.0001183400000000, -0.0001907200000000, 0.0012375600000000 ] - [ 0.0000017300000000, 0.0002748700000000, 0.0011771300000000 ] - [ 0.0004772000000000, -0.0006626400000000, 0.0014495300000000 ] - [ -0.0002975300000000, -0.0001704500000000, 0.0011246000000000 ] - [ 0.0001029700000000, -0.0009448400000000, -0.0019539900000000 ] - [ 0.0055637300000000, -0.0155848000000000, -0.0055255000000000 ] - [ 0.0005605300000000, 0.0028889500000000, -0.0020204000000000 ] - [ 0.0006383800000000, -0.0005520500000000, 0.0000699900000000 ] - [ 0.0003190900000000, -0.0002783000000000, 0.0001588800000000 ] - [ -0.0011464400000000, -0.0002152000000000, 0.0019333500000000 ] - [ -0.0006554000000000, 0.0008863200000000, 0.0009405000000000 ] - [ 0.0005100000000000, 0.0003237200000000, 0.0006297800000000 ] - [ -0.0001546900000000, -0.0012062600000000, 0.0009358800000000 ] - [ 0.0002368000000000, -0.0002572100000000, 0.0007843300000000 ] - [ 0.0000511000000000, -0.0000424000000000, 0.0026368900000000 ] - [ 0.0001890600000000, 0.0005889600000000, 0.0011452800000000 ] - [ 0.0002403000000000, -0.0002554700000000, 0.0013344700000000 ] - [ -0.0005071600000000, -0.0000987700000000, 0.0011865100000000 ] - [ 0.0006923200000000, 0.0003597800000000, 0.0011856000000000 ] - [ 0.0079220200000000, 0.0116288200000000, 0.0040597900000000 ] - [ -0.0003781700000000, 0.0011645600000000, -0.0004851900000000 ] - [ 0.0026977800000000, 0.0000240100000000, -0.0001107500000000 ] - [ 0.0000562500000000, 0.0004435300000000, 0.0005203300000000 ] - [ -0.0000024400000000, 0.0002774200000000, 0.0008752900000000 ] - [ -0.0002121600000000, -0.0002855700000000, 0.0008152600000000 ] - [ 0.0002899600000000, 0.0000689300000000, 0.0006796800000000 ] - [ -0.0006146300000000, -0.0005235700000000, 0.0006453700000000 ] - [ -0.0001510000000000, 0.0004801700000000, 0.0005972100000000 ] - [ -0.0013891900000000, 0.0011484500000000, 0.0005715400000000 ] - [ -0.0000724000000000, -0.0007360700000000, 0.0008802500000000 ] - [ 0.0006155800000000, -0.0003194300000000, 0.0007960400000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0008022600000000, -0.0002389900000000, 0.0016235000000000 ] - [ 0.0015860000000000, 0.0003467200000000, 0.0021609900000000 ] - [ 0.0026075900000000, -0.0098465000000000, -0.0108068600000000 ] - [ 0.0002277100000000, -0.0002795400000000, 0.0019595100000000 ] - [ -0.0006001300000000, -0.0008201300000000, 0.0015312400000000 ] - [ 0.0008308000000000, 0.0040984500000000, -0.0087917000000000 ] - [ -0.0282838400000000, 0.0456344000000000, -0.2314059100000000 ] - [ -0.0000885400000000, 0.0013984900000000, -0.0024768700000000 ] - [ 0.0029198500000000, -0.0010794600000000, -0.0035286200000000 ] - [ 0.0018641700000000, 0.0008209600000000, -0.0027351600000000 ] - [ 0.0096383100000000, -0.0279779100000000, -0.0119270100000000 ] - [ 0.0040685000000000, 0.0075102500000000, -0.0088150100000000 ] - [ -0.0005998700000000, -0.0006856800000000, 0.0002923000000000 ] - [ 0.0025073000000000, -0.0010584800000000, 0.0013810300000000 ] - [ -0.0037891000000000, 0.0015265800000000, 0.0071888000000000 ] - [ 0.0009867700000000, 0.0014468500000000, 0.0024424600000000 ] - [ -0.0003687000000000, -0.0006696600000000, 0.0025373000000000 ] - [ -0.0007531500000000, 0.0002143900000000, 0.0023431500000000 ] - [ -0.0003538300000000, 0.0007523500000000, 0.0019059300000000 ] - [ 0.0003416600000000, -0.0004401100000000, 0.0033589500000000 ] - [ -0.0003541300000000, -0.0005844600000000, 0.0021640600000000 ] - [ -0.0002311600000000, 0.0030809100000000, 0.0027418600000000 ] - [ -0.0011429000000000, -0.0022708600000000, 0.0010787500000000 ] - [ 0.0025032900000000, 0.0012432200000000, 0.0018834700000000 ] - [ 0.0281497500000000, -0.0375888800000000, 0.2440157700000000 ] - [ -0.0002481900000000, 0.0000221900000000, 0.0023440400000000 ] - [ -0.0006528600000000, 0.0003074700000000, 0.0023372700000000 ] - [ -0.0007100200000000, -0.0007717700000000, 0.0015950300000000 ] - [ 0.0019272600000000, -0.0043614500000000, 0.0063849800000000 ] - [ 0.0038468000000000, 0.0053089000000000, 0.0063896500000000 ] - [ -0.0005354000000000, -0.0003118200000000, 0.0005080400000000 ] - [ -0.0022776500000000, 0.0003340400000000, -0.0016121200000000 ] - [ -0.0024803500000000, -0.0017065900000000, -0.0073656700000000 ] - [ 0.0011878300000000, -0.0026074800000000, -0.0019655700000000 ] - [ 0.0006387300000000, 0.0012564500000000, -0.0007913200000000 ] - [ -0.0003460300000000, -0.0000771200000000, -0.0001946100000000 ] - [ -0.0113159600000000, 0.0094745200000000, 0.0078647000000000 ] - [ -0.0011446600000000, 0.0001146600000000, 0.0010241200000000 ] - [ -0.0004607600000000, 0.0012756100000000, 0.0009739600000000 ] - [ 0.0002090800000000, 0.0004649100000000, 0.0020757000000000 ] - [ 0.0059106800000000, 0.0054716500000000, 0.0038472200000000 ] - [ 0.0003904900000000, 0.0001042700000000, 0.0014233300000000 ] - [ 0.0000471700000000, 0.0003101500000000, -0.0006845800000000 ] - [ 0.0002522800000000, 0.0001377400000000, -0.0010478700000000 ] - [ -0.0001350500000000, -0.0006827800000000, -0.0025380500000000 ] - [ -0.0003474800000000, -0.0000986300000000, -0.0007917900000000 ] - [ 0.0011064900000000, 0.0000469100000000, -0.0013496200000000 ] - [ 0.0000439300000000, 0.0002196200000000, -0.0013527000000000 ] - [ 0.0001751400000000, -0.0000311300000000, -0.0007380100000000 ] - [ -0.0003585300000000, 0.0003931000000000, -0.0010122100000000 ] - [ 0.0000015500000000, 0.0002030200000000, -0.0006846200000000 ] - [ -0.0002906100000000, 0.0006657000000000, 0.0015213400000000 ] - [ -0.0056750100000000, 0.0157618300000000, 0.0050456600000000 ] - [ -0.0002477100000000, -0.0029401500000000, 0.0015630300000000 ] - [ 0.0003677400000000, 0.0001189200000000, -0.0001168800000000 ] - [ -0.0012052300000000, -0.0003762700000000, -0.0002046100000000 ] - [ 0.0010125000000000, 0.0012908400000000, -0.0019529300000000 ] - [ -0.0003522700000000, -0.0004207300000000, -0.0009025000000000 ] - [ 0.0003909000000000, 0.0003154500000000, -0.0005934000000000 ] - [ 0.0002562500000000, 0.0000995500000000, -0.0008974900000000 ] - [ -0.0001816500000000, 0.0004141600000000, -0.0006738900000000 ] - [ 0.0000538400000000, -0.0000892600000000, -0.0025491600000000 ] - [ -0.0003512400000000, -0.0006196900000000, -0.0010371300000000 ] - [ -0.0003123600000000, 0.0000692900000000, -0.0014283600000000 ] - [ 0.0003846700000000, 0.0002576400000000, -0.0012837700000000 ] - [ -0.0004990800000000, -0.0003327900000000, -0.0012846400000000 ] - [ -0.0079013000000000, -0.0115509200000000, -0.0037353100000000 ] - [ 0.0005151900000000, -0.0014530100000000, 0.0009352700000000 ] - [ -0.0030447800000000, -0.0000014200000000, 0.0005519200000000 ] - [ -0.0002317600000000, -0.0006847700000000, -0.0009656800000000 ] - [ -0.0001210600000000, -0.0000030900000000, -0.0013180100000000 ] - [ 0.0005119800000000, 0.0002522300000000, -0.0012584500000000 ] - [ 0.0007159000000000, -0.0005321300000000, -0.0007198500000000 ] - [ -0.0002836900000000, -0.0001156500000000, -0.0006842800000000 ] - [ 0.0000493700000000, 0.0006233300000000, -0.0006385300000000 ] - [ 0.0003888000000000, -0.0007119700000000, -0.0005275900000000 ] - [ 0.0009558600000000, 0.0014045700000000, -0.0008473900000000 ] - [ -0.0004938400000000, -0.0007710200000000, -0.0007586500000000 ]- atom: 31 displacement: [ 0.0100000000000000, 0.0000000000102404, 0.0000000000000000 ] forces: - [ 0.0001363200000000, -0.0000384900000000, 0.0000540300000000 ] - [ 0.0071842900000000, 0.0047916600000000, -0.0079366000000000 ] - [ -0.0016875200000000, -0.0006503200000000, 0.0007131000000000 ] - [ -0.0005831600000000, 0.0000881400000000, -0.0001394700000000 ] - [ 0.0016300900000000, -0.0014663000000000, 0.0002250500000000 ] - [ 0.0002966600000000, 0.0006880700000000, 0.0001393400000000 ] - [ -0.0014821300000000, -0.0004516600000000, -0.0007309000000000 ] - [ 0.0013370800000000, 0.0000961900000000, -0.0003625100000000 ] - [ 0.0000457900000000, -0.0003704800000000, 0.0005332200000000 ] - [ 0.0037005200000000, 0.0030252900000000, 0.0005952900000000 ] - [ -0.0007414000000000, -0.0030453500000000, 0.0000692400000000 ] - [ -0.0022154000000000, 0.0040454400000000, -0.0037836500000000 ] - [ 0.0762247800000000, 0.0841673700000000, 0.0089075500000000 ] - [ 0.0008422100000000, -0.0013331200000000, 0.0029592300000000 ] - [ -0.0087016400000000, -0.0022463700000000, 0.0037390800000000 ] - [ -0.0033970100000000, 0.0037821200000000, 0.0001043300000000 ] - [ 0.0012485900000000, 0.0074729100000000, -0.0038202100000000 ] - [ -0.0014127300000000, -0.0019238500000000, -0.0078312500000000 ] - [ -0.0008069000000000, 0.0003633500000000, 0.0003461100000000 ] - [ 0.0004062300000000, -0.0000019600000000, 0.0000654900000000 ] - [ 0.0020461200000000, -0.0001882300000000, -0.0012038000000000 ] - [ 0.0005410600000000, -0.0003556200000000, -0.0000649800000000 ] - [ -0.0003789600000000, -0.0004078400000000, -0.0000662400000000 ] - [ -0.0003276500000000, 0.0007407600000000, 0.0003102900000000 ] - [ 0.0002614500000000, 0.0004627300000000, 0.0006624800000000 ] - [ -0.0014381400000000, -0.0002077200000000, 0.0003754900000000 ] - [ -0.0004738200000000, -0.0008606500000000, -0.0007227500000000 ] - [ -0.0001926200000000, 0.0001317300000000, -0.0013075700000000 ] - [ -0.0001731400000000, 0.0003356400000000, -0.0002323700000000 ] - [ 0.0004521600000000, 0.0000630400000000, 0.0012665400000000 ] - [ -0.0916601000000000, -0.0936118300000000, -0.0044239500000000 ] - [ -0.0015174900000000, 0.0069354100000000, 0.0009381800000000 ] - [ 0.0125702800000000, 0.0012008900000000, 0.0013697400000000 ] - [ -0.0000225300000000, 0.0000796400000000, -0.0002078900000000 ] - [ -0.0001755400000000, 0.0002239000000000, -0.0001046000000000 ] - [ 0.0001248700000000, -0.0000482300000000, -0.0002974700000000 ] - [ 0.0010677700000000, -0.0004284500000000, -0.0001943500000000 ] - [ -0.0011868200000000, -0.0003939700000000, -0.0002291000000000 ] - [ -0.0000603800000000, 0.0001036000000000, -0.0000044100000000 ] - [ 0.0005207900000000, -0.0006993600000000, -0.0004560100000000 ] - [ 0.0004317900000000, 0.0009253000000000, -0.0003794500000000 ] - [ -0.0002506600000000, -0.0018303200000000, 0.0005331100000000 ] - [ 0.0006614900000000, 0.0001980800000000, 0.0079627600000000 ] - [ 0.0023683400000000, -0.0001000600000000, -0.0013723100000000 ] - [ 0.0012499900000000, 0.0003516500000000, -0.0008568900000000 ] - [ -0.0000699200000000, -0.0008693800000000, 0.0001439500000000 ] - [ 0.0066143200000000, -0.0021475900000000, 0.0022898000000000 ] - [ 0.0045535900000000, 0.0088614600000000, 0.0107111500000000 ] - [ 0.0004298300000000, -0.0000509600000000, -0.0001143800000000 ] - [ 0.0003217100000000, -0.0001312400000000, 0.0000943300000000 ] - [ -0.0002445300000000, -0.0000224600000000, 0.0013638500000000 ] - [ 0.0030753700000000, -0.0005030700000000, -0.0035035500000000 ] - [ 0.0006749700000000, 0.0015234900000000, -0.0008091400000000 ] - [ 0.0023409900000000, -0.0005537100000000, 0.0006616300000000 ] - [ -0.0099422800000000, -0.0093147000000000, 0.0000415300000000 ] - [ -0.0009275200000000, -0.0006486200000000, -0.0001494800000000 ] - [ 0.0008825000000000, 0.0027979400000000, -0.0008964200000000 ] - [ 0.0053827200000000, -0.0047062300000000, -0.0047145000000000 ] - [ -0.0059357200000000, -0.0013577200000000, -0.0026537400000000 ] - [ -0.0005194000000000, 0.0006490400000000, 0.0015636100000000 ] - [ 0.0000288400000000, 0.0000545900000000, -0.0000314000000000 ] - [ 0.0001190000000000, -0.0000069700000000, -0.0000323800000000 ] - [ -0.0002529400000000, 0.0000322100000000, 0.0003031600000000 ] - [ -0.0000821200000000, 0.0000584200000000, 0.0000958200000000 ] - [ -0.0002757200000000, 0.0000358700000000, -0.0000987400000000 ] - [ 0.0000696200000000, -0.0000909500000000, -0.0001985500000000 ] - [ 0.0004240800000000, 0.0005267600000000, 0.0002015900000000 ] - [ -0.0000930800000000, -0.0000660100000000, 0.0004671300000000 ] - [ -0.0000767100000000, -0.0001067700000000, 0.0002411900000000 ] - [ -0.0006821800000000, -0.0024164600000000, -0.0002571500000000 ] - [ -0.0004976400000000, -0.0014765100000000, -0.0002462200000000 ] - [ -0.0018200700000000, 0.0007166400000000, 0.0002958600000000 ] - [ 0.0007618700000000, -0.0003328200000000, -0.0000781700000000 ] - [ -0.0003777700000000, -0.0001037400000000, -0.0000979900000000 ] - [ -0.0003768600000000, 0.0001025900000000, 0.0000710100000000 ] - [ -0.0004868600000000, 0.0002982000000000, 0.0000773000000000 ] - [ 0.0004609200000000, 0.0003207500000000, 0.0000497200000000 ] - [ 0.0000580500000000, -0.0006847500000000, 0.0000682400000000 ]- atom: 31 displacement: [ -0.0100000000000000, -0.0000000000102404, 0.0000000000000000 ] forces: - [ -0.0001377500000000, 0.0000371500000000, -0.0001059700000000 ] - [ -0.0073155800000000, -0.0051984200000000, 0.0083750100000000 ] - [ 0.0016915400000000, 0.0006378500000000, -0.0007410200000000 ] - [ 0.0005842200000000, -0.0000874000000000, 0.0001788000000000 ] - [ -0.0016493900000000, 0.0015006600000000, -0.0002367100000000 ] - [ -0.0002968900000000, -0.0006868200000000, -0.0000982600000000 ] - [ 0.0002931000000000, 0.0006984400000000, 0.0005661600000000 ] - [ -0.0005231000000000, 0.0008225000000000, 0.0001894200000000 ] - [ 0.0003362200000000, -0.0007815200000000, -0.0007013500000000 ] - [ -0.0024546600000000, -0.0032864400000000, -0.0004992500000000 ] - [ -0.0000562500000000, 0.0021381900000000, 0.0001071600000000 ] - [ 0.0018101400000000, -0.0029282800000000, 0.0039806700000000 ] - [ -0.0765564900000000, -0.0811828600000000, -0.0084567100000000 ] - [ -0.0000732600000000, 0.0022280900000000, -0.0031456400000000 ] - [ 0.0091050700000000, 0.0011259000000000, -0.0039265600000000 ] - [ 0.0045948200000000, -0.0040404900000000, 0.0000665100000000 ] - [ -0.0020014100000000, -0.0084100000000000, 0.0040121900000000 ] - [ 0.0010528700000000, 0.0030824200000000, 0.0080228500000000 ] - [ -0.0003804600000000, -0.0001316300000000, -0.0005244500000000 ] - [ 0.0003902300000000, 0.0009146200000000, -0.0002438700000000 ] - [ -0.0016628700000000, -0.0009597000000000, 0.0010272500000000 ] - [ 0.0006397100000000, 0.0001217000000000, 0.0002338800000000 ] - [ -0.0004157800000000, -0.0004963400000000, 0.0002339300000000 ] - [ -0.0000529100000000, 0.0003964300000000, -0.0001431600000000 ] - [ -0.0002474500000000, -0.0003128700000000, -0.0005789000000000 ] - [ 0.0015626900000000, 0.0001096600000000, -0.0002354300000000 ] - [ 0.0003353600000000, 0.0008004900000000, 0.0008110000000000 ] - [ 0.0001737200000000, -0.0002878400000000, 0.0012190500000000 ] - [ 0.0000475000000000, -0.0002453200000000, 0.0001437800000000 ] - [ -0.0003109000000000, -0.0000000500000000, -0.0013724000000000 ] - [ 0.0911239600000000, 0.0916619200000000, 0.0038945100000000 ] - [ 0.0016514800000000, -0.0072620700000000, -0.0005230000000000 ] - [ -0.0129915000000000, -0.0011889300000000, -0.0009793600000000 ] - [ -0.0001468400000000, -0.0003037400000000, -0.0002269400000000 ] - [ 0.0000684600000000, 0.0000334700000000, -0.0003300300000000 ] - [ 0.0001478500000000, 0.0000147800000000, -0.0001364600000000 ] - [ -0.0000799900000000, -0.0000312100000000, 0.0001478800000000 ] - [ 0.0002859300000000, -0.0002344100000000, 0.0001815200000000 ] - [ -0.0000373000000000, 0.0009798700000000, -0.0000385700000000 ] - [ -0.0015141000000000, 0.0011565000000000, 0.0005008500000000 ] - [ 0.0004509200000000, -0.0003023400000000, 0.0004195200000000 ] - [ 0.0003526600000000, 0.0007607600000000, -0.0004928100000000 ] - [ -0.0006401000000000, -0.0000183800000000, -0.0078615400000000 ] - [ -0.0022465700000000, -0.0000583500000000, 0.0014763700000000 ] - [ -0.0014481100000000, -0.0003777300000000, 0.0009628000000000 ] - [ 0.0000118700000000, 0.0007172800000000, -0.0002492600000000 ] - [ -0.0066666100000000, 0.0022484000000000, -0.0023536400000000 ] - [ -0.0043533600000000, -0.0087818000000000, -0.0108162200000000 ] - [ -0.0002537800000000, 0.0002947700000000, 0.0005569500000000 ] - [ -0.0002028300000000, -0.0001419400000000, 0.0003472500000000 ] - [ -0.0000508500000000, 0.0000532300000000, -0.0009254200000000 ] - [ -0.0031738200000000, 0.0002624200000000, 0.0029942100000000 ] - [ -0.0008159500000000, -0.0012500000000000, 0.0003613900000000 ] - [ -0.0020510000000000, 0.0005447900000000, -0.0011107600000000 ] - [ 0.0108581400000000, 0.0087496200000000, -0.0001393800000000 ] - [ 0.0000671300000000, 0.0000050100000000, 0.0001113800000000 ] - [ -0.0010165200000000, -0.0017476000000000, 0.0008634300000000 ] - [ -0.0064181400000000, 0.0052172500000000, 0.0048076700000000 ] - [ 0.0068592100000000, 0.0020010500000000, 0.0027061100000000 ] - [ 0.0006426900000000, -0.0017235400000000, -0.0015369200000000 ] - [ 0.0000270100000000, 0.0001010900000000, 0.0001412500000000 ] - [ -0.0000104600000000, -0.0001190800000000, 0.0001408500000000 ] - [ 0.0000912400000000, -0.0000633700000000, -0.0001934200000000 ] - [ 0.0000067300000000, -0.0002461700000000, -0.0001918700000000 ] - [ 0.0001515300000000, 0.0001218900000000, 0.0000052500000000 ] - [ 0.0001281200000000, 0.0001200300000000, 0.0001044500000000 ] - [ -0.0002596900000000, -0.0002775800000000, 0.0002437900000000 ] - [ 0.0002367300000000, -0.0002200900000000, -0.0000158200000000 ] - [ -0.0002214600000000, 0.0001234200000000, 0.0002038300000000 ] - [ 0.0005164700000000, 0.0021986000000000, -0.0001863400000000 ] - [ 0.0003731000000000, 0.0017522000000000, -0.0001878000000000 ] - [ 0.0021045400000000, -0.0007486800000000, -0.0007477800000000 ] - [ 0.0002440900000000, -0.0001303500000000, 0.0000377400000000 ] - [ -0.0005280400000000, -0.0005372900000000, 0.0000585700000000 ] - [ 0.0002769400000000, 0.0010023700000000, -0.0001117300000000 ] - [ -0.0005192300000000, 0.0001359600000000, -0.0000359400000000 ] - [ 0.0004207900000000, 0.0003334700000000, -0.0000081400000000 ] - [ 0.0000666700000000, -0.0004036100000000, -0.0000263900000000 ]- atom: 31 displacement: [ -0.0050000000061864, 0.0086602540342727, 0.0000000000000000 ] forces: - [ -0.0001199600000000, 0.0001655000000000, -0.0002945800000000 ] - [ 0.0002850700000000, 0.0027691900000000, -0.0016346500000000 ] - [ 0.0004329900000000, 0.0007099900000000, -0.0001659500000000 ] - [ -0.0002582100000000, 0.0002093800000000, -0.0004242500000000 ] - [ 0.0042804400000000, -0.0072220200000000, -0.0046010200000000 ] - [ 0.0006749900000000, -0.0016623000000000, -0.0000839400000000 ] - [ 0.0000209700000000, 0.0005564100000000, -0.0002727200000000 ] - [ -0.0011026500000000, 0.0015481900000000, -0.0003604600000000 ] - [ -0.0000235900000000, -0.0013297500000000, -0.0020333200000000 ] - [ 0.0038627100000000, 0.0007501400000000, -0.0047805400000000 ] - [ -0.0017335600000000, -0.0015625000000000, 0.0006093100000000 ] - [ 0.0017549400000000, 0.0008539100000000, 0.0017398300000000 ] - [ 0.0341706800000000, 0.0861746900000000, 0.0139146000000000 ] - [ 0.0036753000000000, -0.0029211000000000, 0.0037785800000000 ] - [ 0.0016537000000000, -0.0027180200000000, 0.0005426200000000 ] - [ 0.0013920200000000, 0.0020685700000000, 0.0003168700000000 ] - [ 0.0020970300000000, 0.0058189000000000, 0.0027408000000000 ] - [ -0.0028682800000000, -0.0011990700000000, -0.0041870300000000 ] - [ -0.0007329400000000, -0.0007319200000000, -0.0002445100000000 ] - [ 0.0008681000000000, 0.0002055300000000, -0.0002839500000000 ] - [ 0.0009965900000000, -0.0000232900000000, -0.0016073400000000 ] - [ 0.0004009200000000, -0.0004168600000000, -0.0004786800000000 ] - [ -0.0002019400000000, -0.0005257700000000, -0.0003335000000000 ] - [ 0.0000808900000000, 0.0007317200000000, -0.0005442100000000 ] - [ -0.0001759600000000, -0.0000292500000000, 0.0001007600000000 ] - [ 0.0009408200000000, -0.0005110900000000, -0.0026478500000000 ] - [ 0.0011223200000000, 0.0020384800000000, 0.0023645400000000 ] - [ -0.0001031200000000, -0.0018778600000000, 0.0027300000000000 ] - [ 0.0004596100000000, 0.0001782900000000, -0.0003320500000000 ] - [ -0.0003388000000000, -0.0000675800000000, -0.0007329800000000 ] - [ -0.0353577100000000, -0.1162271000000000, -0.0184789100000000 ] - [ -0.0011708800000000, 0.0091159900000000, 0.0008114900000000 ] - [ 0.0026784400000000, -0.0001922100000000, 0.0003331900000000 ] - [ 0.0000501800000000, 0.0000770100000000, -0.0000415500000000 ] - [ -0.0000036000000000, 0.0000610700000000, -0.0000805800000000 ] - [ 0.0002075000000000, -0.0001168600000000, 0.0001331800000000 ] - [ 0.0001312100000000, -0.0001546800000000, 0.0001857800000000 ] - [ 0.0001892200000000, -0.0003518000000000, 0.0003323100000000 ] - [ 0.0001326100000000, 0.0015040700000000, 0.0000862100000000 ] - [ -0.0040205800000000, 0.0016340000000000, 0.0013197300000000 ] - [ 0.0006517800000000, 0.0008844700000000, -0.0005089500000000 ] - [ -0.0002082700000000, -0.0001729200000000, -0.0005261500000000 ] - [ 0.0024537900000000, -0.0060375900000000, 0.0061209900000000 ] - [ 0.0015511600000000, 0.0004110600000000, -0.0013947100000000 ] - [ -0.0010055400000000, -0.0004768800000000, -0.0003956600000000 ] - [ -0.0011048300000000, 0.0005209400000000, -0.0008468300000000 ] - [ -0.0049788700000000, -0.0001586700000000, -0.0027684200000000 ] - [ 0.0036172400000000, 0.0046743200000000, 0.0055487500000000 ] - [ 0.0002649000000000, 0.0003257000000000, 0.0003581400000000 ] - [ 0.0000191200000000, -0.0001856800000000, 0.0001800600000000 ] - [ -0.0000976000000000, -0.0001458200000000, 0.0010361300000000 ] - [ -0.0019841700000000, -0.0026206000000000, 0.0006283300000000 ] - [ 0.0003541500000000, 0.0006060500000000, -0.0007170600000000 ] - [ -0.0010218600000000, 0.0001761700000000, -0.0005049900000000 ] - [ -0.0022337300000000, 0.0235457400000000, 0.0075730900000000 ] - [ -0.0038294500000000, -0.0002265300000000, -0.0011664100000000 ] - [ -0.0000019500000000, 0.0043894900000000, -0.0008984700000000 ] - [ 0.0001998000000000, -0.0018686600000000, -0.0001107500000000 ] - [ -0.0046291300000000, -0.0000841400000000, -0.0049004300000000 ] - [ -0.0000940700000000, 0.0005498900000000, 0.0007783800000000 ] - [ 0.0000624600000000, 0.0001445000000000, 0.0002303400000000 ] - [ -0.0000986300000000, -0.0000249900000000, 0.0002901300000000 ] - [ -0.0000495600000000, 0.0000631800000000, 0.0004716400000000 ] - [ -0.0000251600000000, -0.0000067600000000, 0.0003686400000000 ] - [ -0.0003138800000000, 0.0000843300000000, 0.0003659600000000 ] - [ 0.0001141300000000, 0.0000934500000000, 0.0000115200000000 ] - [ -0.0002357800000000, 0.0000458200000000, 0.0005229900000000 ] - [ 0.0001835200000000, -0.0002960100000000, 0.0000740200000000 ] - [ -0.0003699600000000, 0.0001828700000000, 0.0006249800000000 ] - [ -0.0017953200000000, -0.0016389500000000, 0.0008418500000000 ] - [ -0.0010121200000000, 0.0002831800000000, -0.0011689200000000 ] - [ 0.0015477900000000, 0.0002773600000000, 0.0016774900000000 ] - [ 0.0006068700000000, -0.0000655400000000, -0.0000060400000000 ] - [ -0.0006163300000000, -0.0003471300000000, 0.0000743200000000 ] - [ -0.0001358200000000, -0.0000081400000000, 0.0002048500000000 ] - [ -0.0004530400000000, 0.0002986500000000, 0.0001856100000000 ] - [ 0.0003182300000000, 0.0002961800000000, 0.0001105200000000 ] - [ 0.0000026600000000, -0.0008183600000000, 0.0002398300000000 ]- atom: 31 displacement: [ 0.0050000000061864, -0.0086602540342727, 0.0000000000000000 ] forces: - [ 0.0001202900000000, -0.0001677900000000, 0.0002455700000000 ] - [ -0.0003174700000000, -0.0027146400000000, 0.0016239300000000 ] - [ -0.0004283600000000, -0.0007052500000000, 0.0001179200000000 ] - [ 0.0002593400000000, -0.0002087300000000, 0.0004663300000000 ] - [ -0.0042689800000000, 0.0071987900000000, 0.0045206200000000 ] - [ -0.0006787400000000, 0.0016707500000000, 0.0001286000000000 ] - [ -0.0012113000000000, -0.0003187400000000, 0.0001035900000000 ] - [ 0.0019124700000000, -0.0006508200000000, 0.0001838800000000 ] - [ 0.0004062900000000, 0.0001833700000000, 0.0018734500000000 ] - [ -0.0026987400000000, -0.0010676700000000, 0.0049177600000000 ] - [ 0.0009353000000000, 0.0006560400000000, -0.0004423900000000 ] - [ -0.0021518400000000, 0.0003054800000000, -0.0015870500000000 ] - [ -0.0335075800000000, -0.0841862000000000, -0.0135715600000000 ] - [ -0.0028683700000000, 0.0038352100000000, -0.0039617800000000 ] - [ -0.0012958400000000, 0.0015685900000000, -0.0007097000000000 ] - [ -0.0002246400000000, -0.0022782500000000, -0.0001387900000000 ] - [ -0.0028639900000000, -0.0067602700000000, -0.0025571000000000 ] - [ 0.0024794000000000, 0.0023695300000000, 0.0044032800000000 ] - [ -0.0004527300000000, 0.0009660100000000, 0.0000669200000000 ] - [ -0.0000720200000000, 0.0007024700000000, 0.0001073000000000 ] - [ -0.0006130000000000, -0.0011189100000000, 0.0014366500000000 ] - [ 0.0007791100000000, 0.0001823000000000, 0.0006492100000000 ] - [ -0.0005911000000000, -0.0003775600000000, 0.0005039200000000 ] - [ -0.0004648000000000, 0.0004052600000000, 0.0007167100000000 ] - [ 0.0001936300000000, 0.0001825800000000, -0.0000114100000000 ] - [ -0.0008123200000000, 0.0004168000000000, 0.0027416400000000 ] - [ -0.0012763000000000, -0.0021180800000000, -0.0022872600000000 ] - [ 0.0000883400000000, 0.0017536800000000, -0.0028595400000000 ] - [ -0.0005892600000000, -0.0000866700000000, 0.0002455000000000 ] - [ 0.0004808500000000, 0.0001296300000000, 0.0006426500000000 ] - [ 0.0336947900000000, 0.1143602700000000, 0.0183859000000000 ] - [ 0.0012620800000000, -0.0094361900000000, -0.0003970300000000 ] - [ -0.0029224400000000, 0.0002323800000000, 0.0001034400000000 ] - [ -0.0002193700000000, -0.0002997500000000, -0.0003932000000000 ] - [ -0.0001054500000000, 0.0001957600000000, -0.0003551400000000 ] - [ 0.0000651600000000, 0.0000830000000000, -0.0005701400000000 ] - [ 0.0008527800000000, -0.0002989100000000, -0.0002269000000000 ] - [ -0.0010775000000000, -0.0002724300000000, -0.0003733200000000 ] - [ -0.0002313800000000, -0.0004311600000000, -0.0001297000000000 ] - [ 0.0030800000000000, -0.0011898400000000, -0.0012803600000000 ] - [ 0.0002370600000000, -0.0002650500000000, 0.0005535200000000 ] - [ 0.0003073600000000, -0.0009131600000000, 0.0005702400000000 ] - [ -0.0024394900000000, 0.0061292500000000, -0.0060416300000000 ] - [ -0.0014315800000000, -0.0005719000000000, 0.0014987400000000 ] - [ 0.0008154700000000, 0.0004515000000000, 0.0004973800000000 ] - [ 0.0010563500000000, -0.0006835400000000, 0.0007449800000000 ] - [ 0.0049225600000000, 0.0002958100000000, 0.0026841400000000 ] - [ -0.0034420700000000, -0.0046404600000000, -0.0056908300000000 ] - [ -0.0000898700000000, -0.0000851400000000, 0.0000835000000000 ] - [ 0.0001008100000000, -0.0000861200000000, 0.0002604100000000 ] - [ -0.0001987000000000, 0.0001763100000000, -0.0006015100000000 ] - [ 0.0018036500000000, 0.0023889300000000, -0.0010482300000000 ] - [ -0.0004965700000000, -0.0003404400000000, 0.0002728200000000 ] - [ 0.0013196900000000, -0.0001932900000000, 0.0000602500000000 ] - [ 0.0032118100000000, -0.0234400200000000, -0.0074616200000000 ] - [ 0.0029254800000000, -0.0004293100000000, 0.0011198600000000 ] - [ -0.0001118600000000, -0.0032715500000000, 0.0008481100000000 ] - [ -0.0011747800000000, 0.0023001900000000, 0.0001388300000000 ] - [ 0.0055315900000000, 0.0007294700000000, 0.0049697500000000 ] - [ 0.0001927000000000, -0.0016595800000000, -0.0007380300000000 ] - [ -0.0000063900000000, 0.0000107800000000, -0.0001214500000000 ] - [ 0.0002081900000000, -0.0001009100000000, -0.0001827600000000 ] - [ -0.0001120900000000, -0.0000943700000000, -0.0003645000000000 ] - [ -0.0000504400000000, -0.0001804000000000, -0.0004646300000000 ] - [ 0.0001902500000000, 0.0000734300000000, -0.0004617800000000 ] - [ 0.0000841400000000, -0.0000655300000000, -0.0001075900000000 ] - [ 0.0004052500000000, 0.0002099400000000, -0.0000782800000000 ] - [ -0.0000448400000000, 0.0000235800000000, 0.0003756600000000 ] - [ 0.0000732200000000, -0.0001672900000000, -0.0001815900000000 ] - [ 0.0016025000000000, 0.0013743100000000, -0.0012719300000000 ] - [ 0.0008884300000000, -0.0000139200000000, 0.0007247500000000 ] - [ -0.0012238700000000, -0.0003170500000000, -0.0021078800000000 ] - [ 0.0003992700000000, -0.0003978900000000, -0.0000341100000000 ] - [ -0.0002880200000000, -0.0002927300000000, -0.0001146800000000 ] - [ 0.0000349100000000, 0.0011122200000000, -0.0002467300000000 ] - [ -0.0005526900000000, 0.0001344600000000, -0.0001457900000000 ] - [ 0.0005625000000000, 0.0003577300000000, -0.0000694900000000 ] - [ 0.0001237800000000, -0.0002682600000000, -0.0002002300000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000564200000000, 0.0000378500000000, -0.0013759400000000 ] - [ -0.0144589300000000, -0.0150891300000000, 0.0236172600000000 ] - [ 0.0011760800000000, 0.0009772900000000, -0.0006649200000000 ] - [ -0.0001977700000000, 0.0000023400000000, -0.0013288900000000 ] - [ -0.0004486800000000, -0.0003842300000000, 0.0005725100000000 ] - [ 0.0004283700000000, -0.0005252700000000, -0.0004056000000000 ] - [ -0.0002566700000000, -0.0004759900000000, -0.0009200800000000 ] - [ 0.0011763800000000, 0.0014777700000000, -0.0026806700000000 ] - [ 0.0000592300000000, -0.0009094900000000, -0.0023059200000000 ] - [ 0.0029018300000000, -0.0029464500000000, -0.0026299900000000 ] - [ -0.0002239000000000, 0.0001831000000000, 0.0013151600000000 ] - [ -0.0041173500000000, 0.0016284800000000, 0.0007073200000000 ] - [ 0.0094707000000000, 0.0262770200000000, 0.0399434300000000 ] - [ 0.0009664600000000, 0.0008321200000000, 0.0011495200000000 ] - [ -0.0000183400000000, -0.0003367800000000, 0.0021574500000000 ] - [ 0.0040905600000000, -0.0028009400000000, 0.0011854200000000 ] - [ -0.0078131500000000, 0.0009545000000000, -0.0017010400000000 ] - [ -0.0013985900000000, -0.0024741800000000, 0.0028145900000000 ] - [ -0.0006444000000000, 0.0001119900000000, -0.0017639200000000 ] - [ -0.0001390600000000, 0.0010847400000000, -0.0014954800000000 ] - [ 0.0010785900000000, -0.0010959900000000, -0.0023129900000000 ] - [ 0.0005216300000000, -0.0004429700000000, -0.0014467000000000 ] - [ -0.0007991800000000, 0.0000136300000000, -0.0017722900000000 ] - [ 0.0004263300000000, 0.0004312200000000, -0.0017846400000000 ] - [ -0.0000967300000000, 0.0002487500000000, -0.0002467400000000 ] - [ -0.0000629000000000, -0.0019450600000000, 0.0076074100000000 ] - [ 0.0010562500000000, 0.0018738600000000, 0.0018613500000000 ] - [ 0.0000354100000000, -0.0008508000000000, 0.0017077900000000 ] - [ 0.0002763400000000, -0.0000368600000000, -0.0000600900000000 ] - [ 0.0008159200000000, 0.0001288200000000, 0.0005285200000000 ] - [ -0.0038225500000000, -0.0231998200000000, -0.0716679400000000 ] - [ 0.0001692700000000, -0.0015549300000000, -0.0014264400000000 ] - [ -0.0014692400000000, 0.0000883100000000, -0.0014291300000000 ] - [ -0.0000752500000000, 0.0000966500000000, 0.0003373100000000 ] - [ 0.0002955200000000, 0.0000191100000000, 0.0005684100000000 ] - [ -0.0001131600000000, -0.0000312200000000, 0.0005690300000000 ] - [ -0.0000711400000000, 0.0002122500000000, 0.0005295400000000 ] - [ -0.0014149500000000, -0.0008236000000000, 0.0001474800000000 ] - [ -0.0000214800000000, 0.0009556700000000, 0.0003722400000000 ] - [ -0.0041236500000000, 0.0020261800000000, 0.0012629900000000 ] - [ -0.0001025300000000, 0.0000578400000000, -0.0004364100000000 ] - [ 0.0002754600000000, -0.0007117100000000, -0.0003389100000000 ] - [ 0.0131673800000000, 0.0143109400000000, 0.0040521300000000 ] - [ -0.0005726000000000, 0.0000455100000000, -0.0002835100000000 ] - [ -0.0000389600000000, -0.0002848600000000, -0.0006645200000000 ] - [ -0.0004861100000000, 0.0006449600000000, -0.0017979000000000 ] - [ 0.0030425200000000, -0.0007057300000000, -0.0018570500000000 ] - [ -0.0014078000000000, -0.0026511200000000, -0.0053938200000000 ] - [ 0.0000664400000000, 0.0004564700000000, 0.0007858600000000 ] - [ 0.0004636700000000, -0.0003909100000000, 0.0009439200000000 ] - [ -0.0002372100000000, 0.0002437300000000, 0.0015752100000000 ] - [ -0.0033067000000000, -0.0010252700000000, 0.0015002900000000 ] - [ -0.0003546400000000, -0.0007262700000000, -0.0007381500000000 ] - [ 0.0012251200000000, -0.0000599300000000, -0.0007429000000000 ] - [ 0.0021462500000000, 0.0047993800000000, -0.0024776400000000 ] - [ -0.0010527800000000, -0.0002912100000000, -0.0009132300000000 ] - [ 0.0002595900000000, 0.0004183600000000, -0.0006508800000000 ] - [ -0.0063810100000000, 0.0041422400000000, 0.0032699200000000 ] - [ 0.0061671000000000, -0.0004881600000000, 0.0040766500000000 ] - [ 0.0007579600000000, 0.0003132100000000, -0.0013780200000000 ] - [ 0.0001651600000000, -0.0001823300000000, 0.0010105100000000 ] - [ -0.0002413900000000, -0.0001209800000000, 0.0009569200000000 ] - [ -0.0000370500000000, 0.0002603800000000, 0.0012830700000000 ] - [ 0.0001228200000000, -0.0003142100000000, 0.0006923800000000 ] - [ -0.0004155100000000, 0.0000672500000000, 0.0009877300000000 ] - [ 0.0002424700000000, 0.0002638400000000, 0.0010477600000000 ] - [ -0.0002502800000000, 0.0000924700000000, 0.0007881200000000 ] - [ 0.0008842000000000, -0.0019196200000000, 0.0015728900000000 ] - [ 0.0000155300000000, -0.0000417200000000, 0.0009449500000000 ] - [ -0.0001182700000000, 0.0010869100000000, 0.0000133300000000 ] - [ 0.0018377000000000, -0.0015613700000000, -0.0001951400000000 ] - [ 0.0011245100000000, 0.0005154100000000, -0.0002019400000000 ] - [ 0.0003493200000000, -0.0002160400000000, 0.0004434300000000 ] - [ -0.0002968800000000, -0.0004335700000000, 0.0003745100000000 ] - [ -0.0001674100000000, 0.0006065600000000, 0.0005981200000000 ] - [ -0.0005878500000000, 0.0003950000000000, 0.0005436900000000 ] - [ 0.0006225100000000, 0.0003207000000000, 0.0004887600000000 ] - [ -0.0000950100000000, -0.0006540700000000, 0.0005846100000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000553600000000, -0.0000371200000000, 0.0013302600000000 ] - [ 0.0138748700000000, 0.0144362800000000, -0.0231676300000000 ] - [ -0.0011805600000000, -0.0009882700000000, 0.0006202700000000 ] - [ 0.0001970600000000, -0.0000021100000000, 0.0013739600000000 ] - [ 0.0004202700000000, 0.0004304500000000, -0.0005743600000000 ] - [ -0.0004356300000000, 0.0005362800000000, 0.0004455600000000 ] - [ -0.0009389300000000, 0.0007183400000000, 0.0007505600000000 ] - [ -0.0003838700000000, -0.0005649100000000, 0.0024872500000000 ] - [ 0.0003291100000000, -0.0002369300000000, 0.0021493100000000 ] - [ -0.0017112800000000, 0.0026778600000000, 0.0028179200000000 ] - [ -0.0005791000000000, -0.0010827300000000, -0.0011653800000000 ] - [ 0.0037424100000000, -0.0004813000000000, -0.0005552700000000 ] - [ -0.0108238100000000, -0.0262732500000000, -0.0404579200000000 ] - [ -0.0001689900000000, 0.0000609500000000, -0.0013357300000000 ] - [ 0.0003868000000000, -0.0007864800000000, -0.0023340800000000 ] - [ -0.0028976400000000, 0.0025475900000000, -0.0009831600000000 ] - [ 0.0069777400000000, -0.0018768300000000, 0.0018995700000000 ] - [ 0.0010124400000000, 0.0036060200000000, -0.0025607300000000 ] - [ -0.0005404500000000, 0.0001267600000000, 0.0015932400000000 ] - [ 0.0009323700000000, -0.0001723200000000, 0.0013266700000000 ] - [ -0.0006941700000000, -0.0000541500000000, 0.0021443500000000 ] - [ 0.0006579300000000, 0.0002055800000000, 0.0016224400000000 ] - [ 0.0000104100000000, -0.0009182000000000, 0.0019490000000000 ] - [ -0.0008114000000000, 0.0007076000000000, 0.0019600000000000 ] - [ 0.0001167500000000, -0.0000985700000000, 0.0003409800000000 ] - [ 0.0001780900000000, 0.0019039300000000, -0.0076494200000000 ] - [ -0.0012137400000000, -0.0019565500000000, -0.0017885400000000 ] - [ -0.0000603300000000, 0.0007148100000000, -0.0018020300000000 ] - [ -0.0004086800000000, 0.0001279500000000, -0.0000202600000000 ] - [ -0.0006792500000000, -0.0000682500000000, -0.0006203900000000 ] - [ 0.0044833800000000, 0.0241495000000000, 0.0720463600000000 ] - [ -0.0000606500000000, 0.0012895600000000, 0.0018688400000000 ] - [ 0.0012005600000000, -0.0000574700000000, 0.0018661900000000 ] - [ -0.0000943200000000, -0.0003200500000000, -0.0007732300000000 ] - [ -0.0004073300000000, 0.0002388100000000, -0.0010064700000000 ] - [ 0.0003865900000000, -0.0000032500000000, -0.0010059200000000 ] - [ 0.0010602600000000, -0.0006701000000000, -0.0005745900000000 ] - [ 0.0005410600000000, 0.0002041100000000, -0.0001864900000000 ] - [ -0.0000773200000000, 0.0001194600000000, -0.0004157000000000 ] - [ 0.0032007400000000, -0.0015959700000000, -0.0012369400000000 ] - [ 0.0009988200000000, 0.0005630900000000, 0.0004905900000000 ] - [ -0.0001779900000000, -0.0003667900000000, 0.0003868900000000 ] - [ -0.0128821400000000, -0.0139173000000000, -0.0037440600000000 ] - [ 0.0006836000000000, -0.0002035300000000, 0.0003799700000000 ] - [ -0.0001602400000000, 0.0002531400000000, 0.0007565600000000 ] - [ 0.0004366100000000, -0.0007982100000000, 0.0016777400000000 ] - [ -0.0031526100000000, 0.0008362600000000, 0.0017266300000000 ] - [ 0.0015373500000000, 0.0026341900000000, 0.0051772600000000 ] - [ 0.0001089600000000, -0.0002135900000000, -0.0003473800000000 ] - [ -0.0003427800000000, 0.0001175600000000, -0.0005050000000000 ] - [ -0.0000557000000000, -0.0002091900000000, -0.0011369100000000 ] - [ 0.0031907900000000, 0.0007904500000000, -0.0019608300000000 ] - [ 0.0002108300000000, 0.0009936900000000, 0.0003061200000000 ] - [ -0.0009361500000000, 0.0000440200000000, 0.0003016400000000 ] - [ -0.0010812200000000, -0.0053051600000000, 0.0023596000000000 ] - [ 0.0001847100000000, -0.0003615800000000, 0.0008774700000000 ] - [ -0.0003851300000000, 0.0006487700000000, 0.0006160400000000 ] - [ 0.0053144100000000, -0.0036344700000000, -0.0031877800000000 ] - [ -0.0052008800000000, 0.0011056900000000, -0.0039841700000000 ] - [ -0.0006424000000000, -0.0014080100000000, 0.0013900800000000 ] - [ -0.0001105100000000, 0.0003393300000000, -0.0009043100000000 ] - [ 0.0003520600000000, -0.0000051400000000, -0.0008519500000000 ] - [ -0.0001254200000000, -0.0002907800000000, -0.0011785500000000 ] - [ -0.0001985600000000, 0.0001291100000000, -0.0007936700000000 ] - [ 0.0002918600000000, 0.0000911700000000, -0.0010863500000000 ] - [ -0.0000448900000000, -0.0002363300000000, -0.0011459600000000 ] - [ 0.0004215500000000, 0.0001632300000000, -0.0003449700000000 ] - [ -0.0007536400000000, 0.0016691400000000, -0.0011393100000000 ] - [ -0.0003180600000000, 0.0000580500000000, -0.0005039000000000 ] - [ -0.0000475400000000, -0.0013127800000000, -0.0004628600000000 ] - [ -0.0019474400000000, 0.0018292900000000, -0.0002499500000000 ] - [ -0.0008275300000000, -0.0005445800000000, -0.0002567200000000 ] - [ 0.0006555500000000, -0.0002484300000000, -0.0004854500000000 ] - [ -0.0006084500000000, -0.0002069800000000, -0.0004169700000000 ] - [ 0.0000669600000000, 0.0005000500000000, -0.0006404000000000 ] - [ -0.0004187200000000, 0.0000407400000000, -0.0005036000000000 ] - [ 0.0002565900000000, 0.0003331300000000, -0.0004486600000000 ] - [ 0.0002213500000000, -0.0004342800000000, -0.0005453400000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000102404, 0.0000000000000000 ] forces: - [ -0.0015543200000000, -0.0007853100000000, 0.0006676000000000 ] - [ -0.0006284900000000, -0.0002862200000000, -0.0000902800000000 ] - [ -0.0016675600000000, 0.0040010500000000, 0.0047016900000000 ] - [ 0.0006196900000000, 0.0013027400000000, -0.0010816000000000 ] - [ 0.0001975900000000, 0.0001324400000000, -0.0000387700000000 ] - [ 0.0048526400000000, 0.0016356000000000, -0.0026904000000000 ] - [ 0.1872992900000000, -0.1076605600000000, -0.0177643200000000 ] - [ -0.0100046500000000, 0.0001441500000000, -0.0001576600000000 ] - [ -0.0028013500000000, 0.0026805900000000, -0.0003415000000000 ] - [ -0.0033592300000000, -0.0069919900000000, 0.0020636700000000 ] - [ -0.0051678900000000, 0.0089331600000000, -0.0014982900000000 ] - [ 0.0019543900000000, -0.0034679800000000, -0.0095044000000000 ] - [ -0.0012609800000000, 0.0016779200000000, 0.0011003600000000 ] - [ -0.0002505900000000, 0.0006758900000000, -0.0001239900000000 ] - [ 0.0020707100000000, -0.0015661800000000, -0.0010243000000000 ] - [ 0.0005534700000000, -0.0003812500000000, 0.0001243000000000 ] - [ -0.0004109400000000, -0.0005987300000000, 0.0002395100000000 ] - [ -0.0002630200000000, 0.0007349400000000, 0.0002797200000000 ] - [ -0.0013477100000000, -0.0005000200000000, -0.0003379800000000 ] - [ 0.0013201400000000, -0.0000893700000000, 0.0000318700000000 ] - [ -0.0000133500000000, -0.0001980900000000, 0.0003173300000000 ] - [ 0.0010180000000000, 0.0047827800000000, 0.0021218000000000 ] - [ -0.0000212600000000, -0.0016077000000000, 0.0004010300000000 ] - [ -0.0014501800000000, -0.0029689200000000, -0.0032928300000000 ] - [ 0.0012446600000000, -0.0062838200000000, 0.0118012100000000 ] - [ 0.0027763100000000, -0.0004917000000000, -0.0007740800000000 ] - [ 0.0010470000000000, 0.0009574700000000, 0.0000646700000000 ] - [ 0.0054379800000000, 0.0007773600000000, -0.0007308700000000 ] - [ 0.0025410300000000, -0.0019678300000000, -0.0004153800000000 ] - [ 0.0066454100000000, 0.0058533600000000, 0.0071692100000000 ] - [ 0.0006569000000000, 0.0000255700000000, -0.0003471700000000 ] - [ 0.0008022500000000, -0.0001294200000000, 0.0005660200000000 ] - [ -0.0002922600000000, 0.0004335400000000, 0.0011541800000000 ] - [ 0.0009416200000000, -0.0036263900000000, -0.0038922300000000 ] - [ 0.0003905300000000, 0.0009937000000000, -0.0004828400000000 ] - [ 0.0012675500000000, 0.0000255000000000, 0.0002769700000000 ] - [ -0.1907717000000000, 0.1167762700000000, 0.0129855900000000 ] - [ 0.0102241900000000, -0.0003509100000000, 0.0024407400000000 ] - [ -0.0013571300000000, -0.0063713500000000, 0.0013461900000000 ] - [ -0.0024615500000000, 0.0046173400000000, -0.0004750400000000 ] - [ 0.0002556200000000, -0.0009313100000000, 0.0003408400000000 ] - [ 0.0002483600000000, 0.0009293600000000, 0.0001233600000000 ] - [ -0.0000118000000000, 0.0000766500000000, -0.0001638200000000 ] - [ 0.0001137000000000, -0.0001294400000000, 0.0000355700000000 ] - [ -0.0002917500000000, 0.0000868800000000, 0.0003077900000000 ] - [ -0.0000367200000000, -0.0000035500000000, -0.0002068500000000 ] - [ -0.0002654300000000, 0.0001572500000000, -0.0005157300000000 ] - [ -0.0000228300000000, -0.0003056100000000, -0.0000862000000000 ] - [ 0.0003469200000000, 0.0003899500000000, 0.0000690900000000 ] - [ -0.0003812500000000, 0.0003794300000000, 0.0003268300000000 ] - [ -0.0000295900000000, -0.0001752600000000, 0.0002414800000000 ] - [ 0.0057980200000000, 0.0040479000000000, -0.0060406000000000 ] - [ 0.0009657700000000, -0.0019858400000000, 0.0001710500000000 ] - [ -0.0074287400000000, 0.0010029100000000, -0.0023913500000000 ] - [ 0.0009652400000000, -0.0006308700000000, -0.0001346400000000 ] - [ -0.0001574100000000, -0.0001404400000000, -0.0000763900000000 ] - [ -0.0004310000000000, 0.0005272100000000, 0.0002486900000000 ] - [ -0.0004666100000000, 0.0003184900000000, 0.0000381900000000 ] - [ 0.0005573900000000, 0.0003968000000000, 0.0000417900000000 ] - [ 0.0000590500000000, -0.0006838200000000, 0.0000236300000000 ] - [ 0.0001048900000000, 0.0003430600000000, 0.0001902400000000 ] - [ -0.0009111800000000, 0.0001907600000000, -0.0000483000000000 ] - [ -0.0002551700000000, -0.0006705500000000, -0.0003702600000000 ] - [ -0.0005618600000000, -0.0001340400000000, -0.0009385000000000 ] - [ -0.0001526700000000, 0.0001913700000000, -0.0001253600000000 ] - [ 0.0003935900000000, 0.0005286100000000, 0.0011349000000000 ] - [ -0.0104305600000000, -0.0090407600000000, 0.0018533500000000 ] - [ 0.0033508900000000, -0.0037606300000000, -0.0000411700000000 ] - [ -0.0022858700000000, -0.0006073200000000, 0.0004997300000000 ] - [ -0.0000728800000000, -0.0000549100000000, -0.0003049600000000 ] - [ -0.0002682600000000, 0.0003945200000000, -0.0002358500000000 ] - [ 0.0000649100000000, -0.0000692200000000, -0.0003061100000000 ] - [ 0.0009669700000000, -0.0004088200000000, -0.0002228200000000 ] - [ -0.0008839700000000, -0.0002667900000000, -0.0002341500000000 ] - [ 0.0000527800000000, 0.0002619100000000, 0.0000312200000000 ] - [ 0.0008532500000000, -0.0016656800000000, -0.0003116500000000 ] - [ 0.0002034600000000, 0.0008777100000000, -0.0006219300000000 ] - [ 0.0012675900000000, -0.0002735600000000, 0.0029091200000000 ]- atom: 37 displacement: [ -0.0100000000000000, -0.0000000000102404, 0.0000000000000000 ] forces: - [ 0.0015544200000000, 0.0007832400000000, -0.0007165800000000 ] - [ 0.0006276700000000, 0.0002876200000000, 0.0001387800000000 ] - [ 0.0015933600000000, -0.0039393000000000, -0.0047368400000000 ] - [ -0.0006323300000000, -0.0012935600000000, 0.0011087100000000 ] - [ -0.0001955500000000, -0.0001345500000000, -0.0000030200000000 ] - [ -0.0048322700000000, -0.0016506800000000, 0.0027072700000000 ] - [ -0.1800117100000000, 0.1011870100000000, 0.0167577400000000 ] - [ 0.0108171600000000, 0.0007958300000000, -0.0000165500000000 ] - [ 0.0031691900000000, -0.0038172100000000, 0.0001786500000000 ] - [ 0.0045439300000000, 0.0067871400000000, -0.0018643300000000 ] - [ 0.0043482300000000, -0.0098143600000000, 0.0016387800000000 ] - [ -0.0022497300000000, 0.0046204400000000, 0.0096055100000000 ] - [ 0.0000835800000000, -0.0014433800000000, -0.0012780800000000 ] - [ 0.0010389100000000, 0.0002324000000000, -0.0000463800000000 ] - [ -0.0016828800000000, 0.0004174000000000, 0.0008553300000000 ] - [ 0.0006359500000000, 0.0001457500000000, 0.0000505800000000 ] - [ -0.0003879300000000, -0.0003099400000000, -0.0000665000000000 ] - [ -0.0001279700000000, 0.0004094900000000, -0.0001065900000000 ] - [ 0.0001585300000000, 0.0007359000000000, 0.0001568500000000 ] - [ -0.0005184600000000, 0.0010023000000000, -0.0002198500000000 ] - [ 0.0004091400000000, -0.0009464900000000, -0.0004964900000000 ] - [ 0.0001523400000000, -0.0050170700000000, -0.0019346200000000 ] - [ -0.0007339200000000, 0.0007150700000000, -0.0002283800000000 ] - [ 0.0010370200000000, 0.0040872800000000, 0.0034536000000000 ] - [ -0.0012724200000000, 0.0064172900000000, -0.0116003400000000 ] - [ -0.0026452300000000, 0.0003975900000000, 0.0008757600000000 ] - [ -0.0011864900000000, -0.0010239900000000, 0.0000173100000000 ] - [ -0.0055002700000000, -0.0009512400000000, 0.0006333200000000 ] - [ -0.0026542900000000, 0.0020371600000000, 0.0003422800000000 ] - [ -0.0064252400000000, -0.0057632700000000, -0.0071843400000000 ] - [ -0.0004911100000000, 0.0001960500000000, 0.0007841900000000 ] - [ -0.0006915300000000, -0.0001297400000000, -0.0001301400000000 ] - [ 0.0000174900000000, -0.0003973900000000, -0.0007139300000000 ] - [ -0.0010932400000000, 0.0033971100000000, 0.0034316500000000 ] - [ -0.0005083900000000, -0.0007296500000000, 0.0000432200000000 ] - [ -0.0009889400000000, -0.0000606100000000, -0.0007109200000000 ] - [ 0.1837196300000000, -0.1105015900000000, -0.0122972300000000 ] - [ -0.0112128900000000, -0.0002573400000000, -0.0025247300000000 ] - [ 0.0012742300000000, 0.0074304200000000, -0.0013958800000000 ] - [ 0.0014966400000000, -0.0041570200000000, 0.0005149100000000 ] - [ 0.0006361700000000, 0.0015522500000000, -0.0002906500000000 ] - [ -0.0001605500000000, -0.0020095700000000, -0.0000707000000000 ] - [ 0.0000877700000000, 0.0001080900000000, 0.0002614800000000 ] - [ 0.0000114300000000, -0.0000289700000000, 0.0000590400000000 ] - [ 0.0000930700000000, -0.0001148200000000, -0.0002108800000000 ] - [ -0.0000202300000000, -0.0001528400000000, 0.0000960900000000 ] - [ 0.0001571200000000, -0.0000320200000000, 0.0004097200000000 ] - [ 0.0001858700000000, 0.0003374000000000, -0.0000189100000000 ] - [ -0.0001710100000000, -0.0001486800000000, 0.0003749900000000 ] - [ 0.0005037600000000, -0.0006536000000000, 0.0001173100000000 ] - [ -0.0002692800000000, 0.0002069500000000, 0.0002003100000000 ] - [ -0.0060025600000000, -0.0043528400000000, 0.0056544600000000 ] - [ -0.0010911100000000, 0.0022455200000000, -0.0006185100000000 ] - [ 0.0076609600000000, -0.0010296000000000, 0.0019114000000000 ] - [ 0.0000385100000000, 0.0001970100000000, 0.0000952700000000 ] - [ -0.0007233500000000, -0.0005128000000000, 0.0000354300000000 ] - [ 0.0003036100000000, 0.0005638400000000, -0.0002891000000000 ] - [ -0.0005424900000000, 0.0001470800000000, 0.0000038200000000 ] - [ 0.0003490700000000, 0.0002435200000000, -0.0000005700000000 ] - [ 0.0000417900000000, -0.0004199400000000, 0.0000176800000000 ] - [ -0.0000495500000000, -0.0001903600000000, -0.0000807100000000 ] - [ 0.0010177200000000, -0.0003107800000000, 0.0001758600000000 ] - [ 0.0000919600000000, 0.0006402500000000, 0.0004771800000000 ] - [ 0.0004829600000000, -0.0000500300000000, 0.0008392400000000 ] - [ 0.0000180200000000, -0.0000344300000000, 0.0000381600000000 ] - [ -0.0001947400000000, -0.0005002200000000, -0.0012327100000000 ] - [ 0.0103703700000000, 0.0092513800000000, -0.0013753000000000 ] - [ -0.0032284600000000, 0.0034869200000000, 0.0004806100000000 ] - [ 0.0019784400000000, 0.0006273100000000, -0.0000587700000000 ] - [ -0.0001054700000000, -0.0001890100000000, -0.0001355900000000 ] - [ 0.0001475500000000, -0.0001217000000000, -0.0002031400000000 ] - [ 0.0002312100000000, 0.0000374300000000, -0.0001335500000000 ] - [ 0.0000402400000000, -0.0000555400000000, 0.0001829100000000 ] - [ -0.0000269500000000, -0.0003738600000000, 0.0001933800000000 ] - [ -0.0001552500000000, 0.0008411900000000, -0.0000703100000000 ] - [ -0.0018546200000000, 0.0020970600000000, 0.0003515200000000 ] - [ 0.0006538500000000, -0.0002402100000000, 0.0006776400000000 ] - [ -0.0011404500000000, -0.0008055300000000, -0.0028868600000000 ]- atom: 37 displacement: [ -0.0050000000061864, 0.0086602540342727, 0.0000000000000000 ] forces: - [ 0.0014220600000000, 0.0010829300000000, -0.0006756200000000 ] - [ 0.0006230000000000, 0.0004362700000000, 0.0000042800000000 ] - [ -0.0034672800000000, 0.0193110300000000, 0.0123537300000000 ] - [ 0.0002359200000000, -0.0011113600000000, 0.0015052000000000 ] - [ -0.0002617200000000, -0.0002998200000000, -0.0000831900000000 ] - [ -0.0079165300000000, -0.0064166400000000, 0.0046631000000000 ] - [ -0.1692260400000000, 0.1269076400000000, 0.0221478500000000 ] - [ 0.0107156600000000, 0.0019409200000000, 0.0012201900000000 ] - [ 0.0030407000000000, -0.0076393700000000, -0.0001468400000000 ] - [ 0.0016108000000000, 0.0091020400000000, 0.0002668200000000 ] - [ 0.0058553900000000, -0.0114129200000000, 0.0016712100000000 ] - [ -0.0057639800000000, 0.0030885100000000, 0.0074953300000000 ] - [ -0.0000599400000000, -0.0017497400000000, -0.0016094100000000 ] - [ 0.0013125000000000, -0.0003117700000000, -0.0003018500000000 ] - [ -0.0015040600000000, 0.0014539000000000, 0.0006944300000000 ] - [ 0.0005456900000000, 0.0002804700000000, -0.0002300000000000 ] - [ -0.0004662700000000, -0.0001620200000000, -0.0004472800000000 ] - [ -0.0000009600000000, 0.0003993300000000, -0.0003218600000000 ] - [ 0.0000346800000000, 0.0000002600000000, 0.0000878400000000 ] - [ -0.0001683700000000, 0.0015870800000000, -0.0010895000000000 ] - [ -0.0001043600000000, -0.0009617100000000, -0.0008150100000000 ] - [ 0.0022264700000000, -0.0057818600000000, -0.0036517700000000 ] - [ -0.0024979500000000, 0.0000008500000000, 0.0006606100000000 ] - [ -0.0017502700000000, 0.0039648600000000, 0.0012749700000000 ] - [ -0.0053116900000000, 0.0059358500000000, -0.0140959400000000 ] - [ -0.0011699000000000, 0.0003460500000000, 0.0004624200000000 ] - [ -0.0010498200000000, -0.0004645100000000, 0.0007377700000000 ] - [ -0.0026479400000000, -0.0013475800000000, 0.0000910100000000 ] - [ -0.0039304700000000, 0.0025654500000000, 0.0006869000000000 ] - [ -0.0002408800000000, -0.0059312100000000, -0.0055342400000000 ] - [ -0.0003766800000000, 0.0001272900000000, 0.0008847300000000 ] - [ -0.0008747400000000, -0.0000378200000000, -0.0001574700000000 ] - [ -0.0000332800000000, -0.0007740700000000, -0.0007564900000000 ] - [ -0.0013881900000000, 0.0026060700000000, 0.0031785600000000 ] - [ -0.0002506000000000, -0.0012296700000000, -0.0001837700000000 ] - [ -0.0000534000000000, -0.0001421700000000, -0.0007711200000000 ] - [ 0.1872780400000000, -0.1724261400000000, -0.0361652500000000 ] - [ -0.0131040500000000, -0.0006941800000000, -0.0030250300000000 ] - [ 0.0018499700000000, 0.0140663800000000, -0.0022696300000000 ] - [ 0.0043150300000000, -0.0030666100000000, -0.0020504400000000 ] - [ 0.0001799800000000, 0.0020571100000000, -0.0007501100000000 ] - [ 0.0005081500000000, -0.0004947500000000, -0.0005818700000000 ] - [ 0.0001393100000000, 0.0000788600000000, 0.0004162700000000 ] - [ -0.0000513000000000, 0.0000546500000000, 0.0001602800000000 ] - [ 0.0001068600000000, -0.0001507800000000, -0.0001155400000000 ] - [ -0.0000119700000000, -0.0001583900000000, 0.0005879700000000 ] - [ 0.0000579400000000, -0.0000793900000000, 0.0006169300000000 ] - [ 0.0002063400000000, 0.0004195100000000, 0.0000074300000000 ] - [ -0.0001288100000000, 0.0001020500000000, 0.0003128700000000 ] - [ 0.0005894800000000, -0.0010801700000000, 0.0002356400000000 ] - [ -0.0000596300000000, 0.0001535000000000, 0.0003772000000000 ] - [ -0.0073663000000000, -0.0068382300000000, 0.0061100500000000 ] - [ -0.0009310200000000, 0.0014397400000000, -0.0013513000000000 ] - [ 0.0116735800000000, -0.0007882200000000, 0.0054821900000000 ] - [ 0.0001166900000000, 0.0002801200000000, 0.0001825600000000 ] - [ -0.0007109000000000, -0.0003996300000000, 0.0000379200000000 ] - [ 0.0002856700000000, 0.0002504200000000, -0.0003450300000000 ] - [ -0.0004485400000000, 0.0000508100000000, 0.0000190100000000 ] - [ 0.0003955200000000, 0.0002263800000000, 0.0000854800000000 ] - [ 0.0000039000000000, -0.0004582000000000, 0.0000997300000000 ] - [ -0.0000655900000000, 0.0002432300000000, -0.0003043900000000 ] - [ 0.0006001000000000, -0.0004394100000000, 0.0012599600000000 ] - [ 0.0004153400000000, 0.0010249200000000, 0.0008145300000000 ] - [ 0.0003515200000000, -0.0001914900000000, 0.0011988500000000 ] - [ 0.0006104900000000, 0.0000390800000000, -0.0005162000000000 ] - [ 0.0002615000000000, -0.0004164300000000, -0.0005560900000000 ] - [ -0.0024583000000000, 0.0234240900000000, 0.0037323700000000 ] - [ -0.0032861100000000, 0.0046117800000000, 0.0001585100000000 ] - [ 0.0037430700000000, 0.0016808500000000, -0.0004026300000000 ] - [ -0.0000262200000000, -0.0000317500000000, -0.0000238100000000 ] - [ 0.0002087300000000, -0.0001624100000000, -0.0000440600000000 ] - [ 0.0002499400000000, 0.0000664100000000, -0.0000366600000000 ] - [ -0.0000871200000000, 0.0001468500000000, 0.0002906800000000 ] - [ -0.0003758900000000, -0.0005966300000000, 0.0001536100000000 ] - [ -0.0000629400000000, 0.0008701600000000, -0.0000015800000000 ] - [ -0.0028044800000000, 0.0025102900000000, 0.0004812700000000 ] - [ 0.0015407600000000, 0.0006304600000000, -0.0012346100000000 ] - [ -0.0008162700000000, -0.0013173800000000, -0.0022626700000000 ]- atom: 37 displacement: [ 0.0050000000061864, -0.0086602540342727, 0.0000000000000000 ] forces: - [ -0.0014170900000000, -0.0010825000000000, 0.0006217300000000 ] - [ -0.0006236200000000, -0.0004340700000000, 0.0000415500000000 ] - [ 0.0030266500000000, -0.0178372200000000, -0.0111850500000000 ] - [ -0.0002474400000000, 0.0011263300000000, -0.0014709800000000 ] - [ 0.0002636200000000, 0.0002975600000000, 0.0000395600000000 ] - [ 0.0079527200000000, 0.0064070400000000, -0.0046561100000000 ] - [ 0.1788874300000000, -0.1329203900000000, -0.0231685100000000 ] - [ -0.0098706900000000, -0.0010177400000000, -0.0014025700000000 ] - [ -0.0026720900000000, 0.0064592800000000, -0.0000243000000000 ] - [ -0.0004611900000000, -0.0092968900000000, -0.0000707400000000 ] - [ -0.0066797500000000, 0.0105352100000000, -0.0015408000000000 ] - [ 0.0053943000000000, -0.0019137600000000, -0.0072545300000000 ] - [ -0.0011160700000000, 0.0019787800000000, 0.0014279500000000 ] - [ -0.0005210500000000, 0.0012187400000000, 0.0001269300000000 ] - [ 0.0018926500000000, -0.0025921500000000, -0.0008686700000000 ] - [ 0.0006428000000000, -0.0005162600000000, 0.0004019900000000 ] - [ -0.0003327100000000, -0.0007445300000000, 0.0006148500000000 ] - [ -0.0003882900000000, 0.0007451900000000, 0.0004929900000000 ] - [ -0.0012257300000000, 0.0002283900000000, -0.0002719600000000 ] - [ 0.0009732700000000, -0.0006741100000000, 0.0008930500000000 ] - [ 0.0004995000000000, -0.0001804400000000, 0.0006362900000000 ] - [ -0.0010849300000000, 0.0055256400000000, 0.0038636800000000 ] - [ 0.0017413500000000, -0.0008846300000000, -0.0004867200000000 ] - [ 0.0013020600000000, -0.0028481300000000, -0.0011351400000000 ] - [ 0.0053766600000000, -0.0058118600000000, 0.0142591000000000 ] - [ 0.0012853700000000, -0.0004381800000000, -0.0003703000000000 ] - [ 0.0009111700000000, 0.0003999200000000, -0.0006371900000000 ] - [ 0.0026270000000000, 0.0011752400000000, -0.0001814800000000 ] - [ 0.0038051800000000, -0.0024876900000000, -0.0007561500000000 ] - [ 0.0002894500000000, 0.0059462200000000, 0.0053939500000000 ] - [ 0.0005414200000000, 0.0000961700000000, -0.0004453100000000 ] - [ 0.0009829500000000, -0.0002215400000000, 0.0005941900000000 ] - [ -0.0002394800000000, 0.0008077800000000, 0.0011991200000000 ] - [ 0.0012357900000000, -0.0028014800000000, -0.0036193600000000 ] - [ 0.0001328300000000, 0.0014882200000000, -0.0002557200000000 ] - [ 0.0003422100000000, 0.0001078900000000, 0.0003302900000000 ] - [ -0.1968164700000000, 0.1773522500000000, 0.0358651200000000 ] - [ 0.0120628800000000, 0.0000977100000000, 0.0029183100000000 ] - [ -0.0018795000000000, -0.0128407200000000, 0.0021663900000000 ] - [ -0.0052636000000000, 0.0035341900000000, 0.0020741900000000 ] - [ 0.0007241100000000, -0.0014321700000000, 0.0008084200000000 ] - [ -0.0004162900000000, -0.0005897400000000, 0.0006296400000000 ] - [ -0.0000627200000000, 0.0001059400000000, -0.0003166300000000 ] - [ 0.0001758100000000, -0.0002127300000000, -0.0000631400000000 ] - [ -0.0003049000000000, 0.0001232000000000, 0.0002155700000000 ] - [ -0.0000439400000000, 0.0000020600000000, -0.0006957500000000 ] - [ -0.0001672500000000, 0.0002051200000000, -0.0007195300000000 ] - [ -0.0000428200000000, -0.0003872000000000, -0.0001124700000000 ] - [ 0.0003056900000000, 0.0001401200000000, 0.0001317800000000 ] - [ -0.0004664000000000, 0.0008058300000000, 0.0002105800000000 ] - [ -0.0002376400000000, -0.0001226800000000, 0.0000657500000000 ] - [ 0.0071279400000000, 0.0064933700000000, -0.0064716600000000 ] - [ 0.0008387700000000, -0.0012831400000000, 0.0008396900000000 ] - [ -0.0112821600000000, 0.0007321600000000, -0.0058848800000000 ] - [ 0.0008860100000000, -0.0007130600000000, -0.0002215400000000 ] - [ -0.0001692100000000, -0.0002539200000000, -0.0000781100000000 ] - [ -0.0004121500000000, 0.0008371700000000, 0.0003050200000000 ] - [ -0.0005594600000000, 0.0004143900000000, 0.0000237900000000 ] - [ 0.0005109300000000, 0.0004134200000000, -0.0000432700000000 ] - [ 0.0000967700000000, -0.0006454700000000, -0.0000572900000000 ] - [ 0.0001227700000000, -0.0000897700000000, 0.0004124000000000 ] - [ -0.0004954900000000, 0.0003212500000000, -0.0011226100000000 ] - [ -0.0005804700000000, -0.0010585800000000, -0.0007100900000000 ] - [ -0.0004295000000000, 0.0000161200000000, -0.0013016700000000 ] - [ -0.0007455000000000, 0.0001174000000000, 0.0004296300000000 ] - [ -0.0000555300000000, 0.0004444500000000, 0.0004714400000000 ] - [ 0.0027889300000000, -0.0236741800000000, -0.0034053900000000 ] - [ 0.0034029300000000, -0.0048927000000000, 0.0002809800000000 ] - [ -0.0040062300000000, -0.0016447100000000, 0.0008350100000000 ] - [ -0.0001509600000000, -0.0002102200000000, -0.0004148200000000 ] - [ -0.0003281500000000, 0.0004338400000000, -0.0003926100000000 ] - [ 0.0000460300000000, -0.0000982100000000, -0.0004023900000000 ] - [ 0.0010932400000000, -0.0006090800000000, -0.0003288300000000 ] - [ -0.0005354800000000, -0.0000443300000000, -0.0001931500000000 ] - [ -0.0000391400000000, 0.0002303200000000, -0.0000366100000000 ] - [ 0.0018077900000000, -0.0020739500000000, -0.0004440500000000 ] - [ -0.0006811900000000, -0.0000089700000000, 0.0012965900000000 ] - [ 0.0009553000000000, 0.0002251500000000, 0.0023005200000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004529200000000, 0.0001790700000000, -0.0005845300000000 ] - [ 0.0001178400000000, 0.0001084800000000, -0.0007982200000000 ] - [ -0.0044807900000000, 0.0212717600000000, 0.0161921500000000 ] - [ -0.0004413700000000, 0.0009049900000000, -0.0015210200000000 ] - [ -0.0000668800000000, -0.0000875300000000, -0.0008135700000000 ] - [ -0.0024841500000000, -0.0012950000000000, 0.0033365700000000 ] - [ -0.0188761600000000, 0.0160505700000000, 0.0290934200000000 ] - [ 0.0024685600000000, 0.0002098800000000, 0.0023453600000000 ] - [ 0.0003255300000000, -0.0023850900000000, 0.0016162800000000 ] - [ 0.0041137400000000, 0.0036213200000000, 0.0014147800000000 ] - [ -0.0002031900000000, 0.0014415700000000, 0.0015022500000000 ] - [ -0.0059800200000000, -0.0002216100000000, 0.0030362800000000 ] - [ -0.0003073700000000, -0.0008302500000000, -0.0015733300000000 ] - [ 0.0004954800000000, 0.0004046100000000, -0.0009890200000000 ] - [ -0.0000099700000000, 0.0004240900000000, -0.0013681800000000 ] - [ 0.0004024000000000, -0.0002374300000000, -0.0011607500000000 ] - [ -0.0006044700000000, -0.0000524200000000, -0.0013308100000000 ] - [ 0.0001751200000000, 0.0005216900000000, -0.0010740600000000 ] - [ -0.0007950600000000, -0.0003054500000000, -0.0010215300000000 ] - [ 0.0007705100000000, 0.0009674700000000, -0.0019934200000000 ] - [ 0.0005300200000000, -0.0005210300000000, -0.0009904800000000 ] - [ 0.0007584300000000, -0.0019989500000000, -0.0004348700000000 ] - [ 0.0019524600000000, 0.0006371500000000, 0.0010048100000000 ] - [ -0.0039404200000000, -0.0014960800000000, -0.0007632000000000 ] - [ 0.0119920000000000, -0.0081959100000000, -0.0077433200000000 ] - [ 0.0005214600000000, 0.0001735200000000, -0.0009551700000000 ] - [ -0.0006688500000000, -0.0008389600000000, -0.0010041100000000 ] - [ -0.0010184500000000, 0.0000969900000000, -0.0021002800000000 ] - [ -0.0004498400000000, 0.0005631200000000, -0.0014481400000000 ] - [ 0.0018284300000000, -0.0018426300000000, -0.0039107400000000 ] - [ -0.0000874700000000, 0.0002502100000000, 0.0007696100000000 ] - [ 0.0001607900000000, -0.0002095800000000, 0.0006101800000000 ] - [ -0.0002823300000000, -0.0003066100000000, 0.0003824200000000 ] - [ -0.0005652400000000, 0.0011250800000000, 0.0010431800000000 ] - [ -0.0006019900000000, -0.0001513200000000, -0.0005793800000000 ] - [ 0.0010633300000000, 0.0000598800000000, -0.0006812800000000 ] - [ 0.0136543400000000, -0.0351073200000000, -0.0438157200000000 ] - [ -0.0026758200000000, -0.0006100900000000, -0.0014047700000000 ] - [ 0.0004444500000000, 0.0036998900000000, -0.0014071500000000 ] - [ -0.0009919300000000, -0.0024564700000000, 0.0009535500000000 ] - [ -0.0001612400000000, 0.0005514200000000, -0.0006469500000000 ] - [ 0.0005140600000000, 0.0000948700000000, -0.0006486000000000 ] - [ 0.0001598200000000, -0.0000812700000000, 0.0007472400000000 ] - [ -0.0001532900000000, -0.0000529300000000, 0.0006646800000000 ] - [ 0.0000399800000000, 0.0000863300000000, 0.0007117400000000 ] - [ 0.0000950800000000, -0.0002368300000000, 0.0008663100000000 ] - [ -0.0002751300000000, -0.0000029300000000, 0.0008617300000000 ] - [ 0.0002047100000000, 0.0002829700000000, 0.0005558000000000 ] - [ 0.0000296100000000, 0.0001043800000000, 0.0006853100000000 ] - [ 0.0002861300000000, -0.0003718700000000, 0.0008400000000000 ] - [ -0.0001632200000000, -0.0000836400000000, 0.0006177200000000 ] - [ -0.0048669900000000, -0.0030245300000000, 0.0030224600000000 ] - [ 0.0006904000000000, -0.0020978200000000, -0.0016188600000000 ] - [ 0.0078041900000000, 0.0013067500000000, 0.0038362500000000 ] - [ 0.0002994900000000, 0.0000239800000000, 0.0002803500000000 ] - [ -0.0004229800000000, -0.0003957300000000, 0.0002672000000000 ] - [ -0.0000219600000000, 0.0003198800000000, 0.0001861500000000 ] - [ -0.0004854500000000, 0.0002382900000000, 0.0003186500000000 ] - [ 0.0005304800000000, 0.0002711900000000, 0.0003487100000000 ] - [ -0.0000343900000000, -0.0005763700000000, 0.0003488400000000 ] - [ 0.0001181500000000, -0.0001483900000000, 0.0001480500000000 ] - [ -0.0002738800000000, 0.0002819300000000, 0.0019871500000000 ] - [ 0.0000181100000000, 0.0002066000000000, 0.0002395400000000 ] - [ 0.0000281600000000, 0.0000652100000000, 0.0005056200000000 ] - [ -0.0007967800000000, -0.0000818500000000, 0.0007272100000000 ] - [ 0.0006254600000000, 0.0002352300000000, 0.0008135900000000 ] - [ 0.0001762700000000, 0.0088602500000000, -0.0021670500000000 ] - [ -0.0008072900000000, 0.0013895400000000, -0.0004100200000000 ] - [ 0.0011297800000000, 0.0005937300000000, -0.0006726800000000 ] - [ -0.0000309100000000, 0.0001031600000000, 0.0003023700000000 ] - [ 0.0001596700000000, -0.0000456200000000, 0.0003434600000000 ] - [ 0.0000297200000000, -0.0000509100000000, 0.0002475500000000 ] - [ 0.0003865200000000, -0.0000635000000000, 0.0002821900000000 ] - [ -0.0007743900000000, -0.0004428000000000, 0.0001888100000000 ] - [ -0.0000525500000000, 0.0004869700000000, 0.0002680000000000 ] - [ -0.0008385900000000, 0.0005651700000000, -0.0000278800000000 ] - [ -0.0018306600000000, -0.0016887300000000, 0.0015701400000000 ] - [ 0.0019678800000000, -0.0001837500000000, 0.0015754500000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0004481200000000, -0.0001719400000000, 0.0005264600000000 ] - [ -0.0001166700000000, -0.0001062700000000, 0.0008528500000000 ] - [ 0.0042703400000000, -0.0206229800000000, -0.0161116800000000 ] - [ 0.0004480800000000, -0.0009123200000000, 0.0015615400000000 ] - [ 0.0000677300000000, 0.0000863400000000, 0.0007756400000000 ] - [ 0.0024652500000000, 0.0012734600000000, -0.0032729200000000 ] - [ 0.0167664300000000, -0.0151822200000000, -0.0292137600000000 ] - [ -0.0016482400000000, 0.0007025900000000, -0.0025127500000000 ] - [ 0.0000598400000000, 0.0012329300000000, -0.0017858500000000 ] - [ -0.0029138900000000, -0.0038526200000000, -0.0012415200000000 ] - [ -0.0005880000000000, -0.0023709200000000, -0.0013291600000000 ] - [ 0.0055620800000000, 0.0013795200000000, -0.0028198200000000 ] - [ -0.0008695900000000, 0.0010639000000000, 0.0014040400000000 ] - [ 0.0003012100000000, 0.0004943500000000, 0.0008226300000000 ] - [ 0.0003852300000000, -0.0015557300000000, 0.0011984700000000 ] - [ 0.0007846100000000, 0.0000034800000000, 0.0013409400000000 ] - [ -0.0001909300000000, -0.0008580000000000, 0.0015099200000000 ] - [ -0.0005649900000000, 0.0006235800000000, 0.0012523900000000 ] - [ -0.0003878300000000, 0.0005401000000000, 0.0008450200000000 ] - [ 0.0000169600000000, -0.0000582900000000, 0.0018174400000000 ] - [ -0.0001442900000000, -0.0006263100000000, 0.0008078800000000 ] - [ 0.0004160300000000, 0.0017370600000000, 0.0005846100000000 ] - [ -0.0027625700000000, -0.0015384500000000, -0.0008427800000000 ] - [ 0.0035761100000000, 0.0026312000000000, 0.0009319100000000 ] - [ -0.0118997300000000, 0.0082551100000000, 0.0079140100000000 ] - [ -0.0003964300000000, -0.0002662200000000, 0.0010396400000000 ] - [ 0.0005240400000000, 0.0007741600000000, 0.0010918600000000 ] - [ 0.0010014100000000, -0.0002541700000000, 0.0020144600000000 ] - [ 0.0003202600000000, -0.0004735900000000, 0.0013604300000000 ] - [ -0.0016985800000000, 0.0018968500000000, 0.0037822600000000 ] - [ 0.0002551900000000, -0.0000284400000000, -0.0003346800000000 ] - [ -0.0000551000000000, -0.0000462500000000, -0.0001780200000000 ] - [ 0.0000120700000000, 0.0003381200000000, 0.0000482000000000 ] - [ 0.0003909800000000, -0.0013250400000000, -0.0014556100000000 ] - [ 0.0004945500000000, 0.0004007700000000, 0.0001472900000000 ] - [ -0.0007978500000000, -0.0000926700000000, 0.0002465600000000 ] - [ -0.0116123000000000, 0.0334454600000000, 0.0434270300000000 ] - [ 0.0017596600000000, -0.0000043600000000, 0.0013573800000000 ] - [ -0.0005327300000000, -0.0025980400000000, 0.0013549000000000 ] - [ -0.0000024400000000, 0.0028781300000000, -0.0009041700000000 ] - [ 0.0010507300000000, 0.0000762100000000, 0.0006889300000000 ] - [ -0.0004131000000000, -0.0011702300000000, 0.0006873200000000 ] - [ -0.0000837400000000, 0.0002678800000000, -0.0006519900000000 ] - [ 0.0002783800000000, -0.0001045600000000, -0.0005708000000000 ] - [ -0.0002368500000000, -0.0001150800000000, -0.0006175700000000 ] - [ -0.0001512800000000, 0.0000814800000000, -0.0009763200000000 ] - [ 0.0001667300000000, 0.0001289800000000, -0.0009713100000000 ] - [ -0.0000418500000000, -0.0002523200000000, -0.0006669600000000 ] - [ 0.0001460500000000, 0.0001392800000000, -0.0002438300000000 ] - [ -0.0001654500000000, 0.0000988500000000, -0.0003987900000000 ] - [ -0.0001313500000000, 0.0001161400000000, -0.0001740000000000 ] - [ 0.0046548100000000, 0.0027609700000000, -0.0034343300000000 ] - [ -0.0008260200000000, 0.0023584500000000, 0.0011500600000000 ] - [ -0.0074262700000000, -0.0012978300000000, -0.0042238200000000 ] - [ 0.0007055900000000, -0.0004575600000000, -0.0003217000000000 ] - [ -0.0004586800000000, -0.0002584700000000, -0.0003085100000000 ] - [ -0.0001026400000000, 0.0007673900000000, -0.0002279400000000 ] - [ -0.0005202600000000, 0.0002243200000000, -0.0002797000000000 ] - [ 0.0003739300000000, 0.0003688000000000, -0.0003095600000000 ] - [ 0.0001365300000000, -0.0005270200000000, -0.0003094200000000 ] - [ -0.0000628500000000, 0.0003071700000000, -0.0000384600000000 ] - [ 0.0003870800000000, -0.0004165000000000, -0.0018987600000000 ] - [ -0.0001767800000000, -0.0002312200000000, -0.0001235400000000 ] - [ -0.0000991000000000, -0.0002544700000000, -0.0005929900000000 ] - [ 0.0006808800000000, 0.0002409700000000, -0.0008271300000000 ] - [ -0.0004304500000000, -0.0002053400000000, -0.0009137300000000 ] - [ -0.0000037100000000, -0.0086017600000000, 0.0026701900000000 ] - [ 0.0009393500000000, -0.0016516200000000, 0.0008565800000000 ] - [ -0.0014179100000000, -0.0005753900000000, 0.0011177200000000 ] - [ -0.0001447700000000, -0.0003450800000000, -0.0007440300000000 ] - [ -0.0002803000000000, 0.0003182600000000, -0.0007856300000000 ] - [ 0.0002677400000000, 0.0000190000000000, -0.0006889900000000 ] - [ 0.0006167900000000, -0.0003977900000000, -0.0003198600000000 ] - [ -0.0001249500000000, -0.0001972900000000, -0.0002252700000000 ] - [ -0.0000482200000000, 0.0006190600000000, -0.0003077200000000 ] - [ -0.0001759200000000, -0.0001200600000000, 0.0000742900000000 ] - [ 0.0027334200000000, 0.0023693700000000, -0.0015553900000000 ] - [ -0.0018633600000000, -0.0008952900000000, -0.0015500700000000 ]