# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5dac7df4-5281-4839-98a1-c40f9e529582/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 Sm3Sb5O12 / I-43m (217) / materials id 3154](https://mdr.nims.go.jp/datasets/b4e40223-a7ac-43fc-b98c-aa996b1bfcaf) ## 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: "I-43m" number: 217 Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.428994490000000, 5.428994490000000, 5.428994490000000 ] # a - [ 5.428994490000000, -5.428994490000000, 5.428994490000000 ] # b - [ 5.428994490000000, 5.428994490000000, -5.428994490000000 ] # c points: - symbol: O # 1 coordinates: [ 0.524777150000000, 0.800234810000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.524777150000000, 0.800234810000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.199765190000000, 0.724542340000000, 0.199765190000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.800234810000000, 0.000000000000000, 0.524777150000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.275457660000000, 0.475222850000000, 0.475222850000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.199765190000000, 0.199765190000000, 0.724542340000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.475222850000000, 0.475222850000000, 0.275457660000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.724542340000000, 0.199765190000000, 0.199765190000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.800234810000000, 0.524777150000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.475222850000000, 0.275457660000000, 0.475222850000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.524777150000000, 0.000000000000000, 0.800234810000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.800234810000000, 0.524777150000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.491774170000000, 0.289707470000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.491774170000000, 0.289707470000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.710292530000000, 0.202066700000000, 0.710292530000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.289707470000000, 0.000000000000000, 0.491774170000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.289707470000000, 0.491774170000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.491774170000000, 0.000000000000000, 0.289707470000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.508225830000000, 0.797933300000000, 0.508225830000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.289707470000000, 0.491774170000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.202066700000000, 0.710292530000000, 0.710292530000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.508225830000000, 0.508225830000000, 0.797933300000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.710292530000000, 0.710292530000000, 0.202066700000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.797933300000000, 0.508225830000000, 0.508225830000000 ] mass: 15.999400 - symbol: Sb # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.486097100000000 ] mass: 121.760000 - symbol: Sb # 26 coordinates: [ 0.513902900000000, 0.513902900000000, 0.513902900000000 ] mass: 121.760000 - symbol: Sb # 27 coordinates: [ 0.486097100000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 28 coordinates: [ 0.000000000000000, 0.486097100000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 29 coordinates: [ 0.278051140000000, 0.000000000000000, 0.278051140000000 ] mass: 121.760000 - symbol: Sb # 30 coordinates: [ 0.721948860000000, 0.000000000000000, 0.721948860000000 ] mass: 121.760000 - symbol: Sb # 31 coordinates: [ 0.278051140000000, 0.278051140000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 32 coordinates: [ 0.721948860000000, 0.721948860000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 33 coordinates: [ 0.000000000000000, 0.721948860000000, 0.721948860000000 ] mass: 121.760000 - symbol: Sb # 34 coordinates: [ 0.000000000000000, 0.278051140000000, 0.278051140000000 ] mass: 121.760000 - symbol: Sm # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 150.360000 - symbol: Sm # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 150.360000 - symbol: Sm # 37 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 150.360000 - symbol: Sm # 38 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 150.360000 - symbol: Sm # 39 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 150.360000 - symbol: Sm # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.092098085735946, 0.092098085735946 ] # a* - [ 0.092098085735946, 0.000000000000000, 0.092098085735946 ] # b* - [ 0.092098085735946, 0.092098085735946, 0.000000000000000 ] # c*unit_cell: lattice: - [ 10.857988980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.857988980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.857988980000000 ] # c points: - symbol: O # 1 coordinates: [ 0.637728830000000, 0.362271170000000, 0.162505980000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.662505980000000, 0.137728830000000, 0.862271170000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.362271170000000, 0.837494020000000, 0.362271170000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.862271170000000, 0.662505980000000, 0.137728830000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.337494020000000, 0.137728830000000, 0.137728830000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.362271170000000, 0.362271170000000, 0.837494020000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.137728830000000, 0.137728830000000, 0.337494020000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.837494020000000, 0.362271170000000, 0.362271170000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.662505980000000, 0.862271170000000, 0.137728830000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.137728830000000, 0.337494020000000, 0.137728830000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.137728830000000, 0.662505980000000, 0.862271170000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.362271170000000, 0.637728830000000, 0.162505980000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.398966650000000, 0.601033350000000, 0.890740820000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.390740820000000, 0.898966650000000, 0.101033350000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.101033350000000, 0.609259180000000, 0.101033350000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.101033350000000, 0.390740820000000, 0.898966650000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.601033350000000, 0.398966650000000, 0.890740820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.898966650000000, 0.390740820000000, 0.101033350000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.398966650000000, 0.109259180000000, 0.398966650000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.390740820000000, 0.101033350000000, 0.898966650000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.609259180000000, 0.101033350000000, 0.101033350000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.398966650000000, 0.398966650000000, 0.109259180000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.101033350000000, 0.101033350000000, 0.609259180000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.109259180000000, 0.398966650000000, 0.398966650000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.137728830000000, 0.862271170000000, 0.662505980000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.162505980000000, 0.637728830000000, 0.362271170000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 27 coordinates: [ 0.862271170000000, 0.337494020000000, 0.862271170000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 28 coordinates: [ 0.362271170000000, 0.162505980000000, 0.637728830000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 29 coordinates: [ 0.837494020000000, 0.637728830000000, 0.637728830000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 30 coordinates: [ 0.862271170000000, 0.862271170000000, 0.337494020000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 31 coordinates: [ 0.637728830000000, 0.637728830000000, 0.837494020000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 32 coordinates: [ 0.337494020000000, 0.862271170000000, 0.862271170000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 33 coordinates: [ 0.162505980000000, 0.362271170000000, 0.637728830000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.637728830000000, 0.837494020000000, 0.637728830000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 35 coordinates: [ 0.637728830000000, 0.162505980000000, 0.362271170000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 36 coordinates: [ 0.862271170000000, 0.137728830000000, 0.662505980000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 37 coordinates: [ 0.898966650000000, 0.101033350000000, 0.390740820000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 38 coordinates: [ 0.890740820000000, 0.398966650000000, 0.601033350000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 39 coordinates: [ 0.601033350000000, 0.109259180000000, 0.601033350000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 40 coordinates: [ 0.601033350000000, 0.890740820000000, 0.398966650000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 41 coordinates: [ 0.101033350000000, 0.898966650000000, 0.390740820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 42 coordinates: [ 0.398966650000000, 0.890740820000000, 0.601033350000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 43 coordinates: [ 0.898966650000000, 0.609259180000000, 0.898966650000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 44 coordinates: [ 0.890740820000000, 0.601033350000000, 0.398966650000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 45 coordinates: [ 0.109259180000000, 0.601033350000000, 0.601033350000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.898966650000000, 0.898966650000000, 0.609259180000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 47 coordinates: [ 0.601033350000000, 0.601033350000000, 0.109259180000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 48 coordinates: [ 0.609259180000000, 0.898966650000000, 0.898966650000000 ] mass: 15.999400 reduced_to: 24 - symbol: Sb # 49 coordinates: [ 0.243048550000000, 0.243048550000000, 0.756951450000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 50 coordinates: [ 0.256951450000000, 0.256951450000000, 0.256951450000000 ] mass: 121.760000 reduced_to: 50 - symbol: Sb # 51 coordinates: [ 0.756951450000000, 0.243048550000000, 0.243048550000000 ] mass: 121.760000 reduced_to: 51 - symbol: Sb # 52 coordinates: [ 0.743048550000000, 0.256951450000000, 0.743048550000000 ] mass: 121.760000 reduced_to: 52 - symbol: Sb # 53 coordinates: [ 0.000000000000000, 0.278051140000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 54 coordinates: [ 0.000000000000000, 0.721948860000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 54 - symbol: Sb # 55 coordinates: [ 0.500000000000000, 0.500000000000000, 0.778051140000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.221948860000000 ] mass: 121.760000 reduced_to: 56 - symbol: Sb # 57 coordinates: [ 0.721948860000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 58 coordinates: [ 0.278051140000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 58 - symbol: Sb # 59 coordinates: [ 0.743048550000000, 0.743048550000000, 0.256951450000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 60 coordinates: [ 0.756951450000000, 0.756951450000000, 0.756951450000000 ] mass: 121.760000 reduced_to: 50 - symbol: Sb # 61 coordinates: [ 0.256951450000000, 0.743048550000000, 0.743048550000000 ] mass: 121.760000 reduced_to: 51 - symbol: Sb # 62 coordinates: [ 0.243048550000000, 0.756951450000000, 0.243048550000000 ] mass: 121.760000 reduced_to: 52 - symbol: Sb # 63 coordinates: [ 0.500000000000000, 0.778051140000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 64 coordinates: [ 0.500000000000000, 0.221948860000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 54 - symbol: Sb # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.278051140000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 66 coordinates: [ 0.000000000000000, 0.000000000000000, 0.721948860000000 ] mass: 121.760000 reduced_to: 56 - symbol: Sb # 67 coordinates: [ 0.221948860000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 68 coordinates: [ 0.778051140000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 58 - symbol: Sm # 69 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 69 - symbol: Sm # 70 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 70 - symbol: Sm # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 71 - symbol: Sm # 72 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 72 - symbol: Sm # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 74 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 74 - symbol: Sm # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 69 - symbol: Sm # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 70 - symbol: Sm # 77 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 71 - symbol: Sm # 78 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 72 - symbol: Sm # 79 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 80 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 74supercell: lattice: - [ 10.857988980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.857988980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.857988980000000 ] # c points: - symbol: O # 1 coordinates: [ 0.637728830000000, 0.362271170000000, 0.162505980000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.662505980000000, 0.137728830000000, 0.862271170000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.362271170000000, 0.837494020000000, 0.362271170000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.862271170000000, 0.662505980000000, 0.137728830000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.337494020000000, 0.137728830000000, 0.137728830000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.362271170000000, 0.362271170000000, 0.837494020000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.137728830000000, 0.137728830000000, 0.337494020000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.837494020000000, 0.362271170000000, 0.362271170000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.662505980000000, 0.862271170000000, 0.137728830000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.137728830000000, 0.337494020000000, 0.137728830000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.137728830000000, 0.662505980000000, 0.862271170000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.362271170000000, 0.637728830000000, 0.162505980000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.398966650000000, 0.601033350000000, 0.890740820000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.390740820000000, 0.898966650000000, 0.101033350000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.101033350000000, 0.609259180000000, 0.101033350000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.101033350000000, 0.390740820000000, 0.898966650000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.601033350000000, 0.398966650000000, 0.890740820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.898966650000000, 0.390740820000000, 0.101033350000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.398966650000000, 0.109259180000000, 0.398966650000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.390740820000000, 0.101033350000000, 0.898966650000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.609259180000000, 0.101033350000000, 0.101033350000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.398966650000000, 0.398966650000000, 0.109259180000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.101033350000000, 0.101033350000000, 0.609259180000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.109259180000000, 0.398966650000000, 0.398966650000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.137728830000000, 0.862271170000000, 0.662505980000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.162505980000000, 0.637728830000000, 0.362271170000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 27 coordinates: [ 0.862271170000000, 0.337494020000000, 0.862271170000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 28 coordinates: [ 0.362271170000000, 0.162505980000000, 0.637728830000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 29 coordinates: [ 0.837494020000000, 0.637728830000000, 0.637728830000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 30 coordinates: [ 0.862271170000000, 0.862271170000000, 0.337494020000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 31 coordinates: [ 0.637728830000000, 0.637728830000000, 0.837494020000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 32 coordinates: [ 0.337494020000000, 0.862271170000000, 0.862271170000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 33 coordinates: [ 0.162505980000000, 0.362271170000000, 0.637728830000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.637728830000000, 0.837494020000000, 0.637728830000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 35 coordinates: [ 0.637728830000000, 0.162505980000000, 0.362271170000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 36 coordinates: [ 0.862271170000000, 0.137728830000000, 0.662505980000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 37 coordinates: [ 0.898966650000000, 0.101033350000000, 0.390740820000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 38 coordinates: [ 0.890740820000000, 0.398966650000000, 0.601033350000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 39 coordinates: [ 0.601033350000000, 0.109259180000000, 0.601033350000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 40 coordinates: [ 0.601033350000000, 0.890740820000000, 0.398966650000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 41 coordinates: [ 0.101033350000000, 0.898966650000000, 0.390740820000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 42 coordinates: [ 0.398966650000000, 0.890740820000000, 0.601033350000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 43 coordinates: [ 0.898966650000000, 0.609259180000000, 0.898966650000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 44 coordinates: [ 0.890740820000000, 0.601033350000000, 0.398966650000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 45 coordinates: [ 0.109259180000000, 0.601033350000000, 0.601033350000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.898966650000000, 0.898966650000000, 0.609259180000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 47 coordinates: [ 0.601033350000000, 0.601033350000000, 0.109259180000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 48 coordinates: [ 0.609259180000000, 0.898966650000000, 0.898966650000000 ] mass: 15.999400 reduced_to: 24 - symbol: Sb # 49 coordinates: [ 0.243048550000000, 0.243048550000000, 0.756951450000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 50 coordinates: [ 0.256951450000000, 0.256951450000000, 0.256951450000000 ] mass: 121.760000 reduced_to: 50 - symbol: Sb # 51 coordinates: [ 0.756951450000000, 0.243048550000000, 0.243048550000000 ] mass: 121.760000 reduced_to: 51 - symbol: Sb # 52 coordinates: [ 0.743048550000000, 0.256951450000000, 0.743048550000000 ] mass: 121.760000 reduced_to: 52 - symbol: Sb # 53 coordinates: [ 0.000000000000000, 0.278051140000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 54 coordinates: [ 0.000000000000000, 0.721948860000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 54 - symbol: Sb # 55 coordinates: [ 0.500000000000000, 0.500000000000000, 0.778051140000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.221948860000000 ] mass: 121.760000 reduced_to: 56 - symbol: Sb # 57 coordinates: [ 0.721948860000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 58 coordinates: [ 0.278051140000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 58 - symbol: Sb # 59 coordinates: [ 0.743048550000000, 0.743048550000000, 0.256951450000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 60 coordinates: [ 0.756951450000000, 0.756951450000000, 0.756951450000000 ] mass: 121.760000 reduced_to: 50 - symbol: Sb # 61 coordinates: [ 0.256951450000000, 0.743048550000000, 0.743048550000000 ] mass: 121.760000 reduced_to: 51 - symbol: Sb # 62 coordinates: [ 0.243048550000000, 0.756951450000000, 0.243048550000000 ] mass: 121.760000 reduced_to: 52 - symbol: Sb # 63 coordinates: [ 0.500000000000000, 0.778051140000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 64 coordinates: [ 0.500000000000000, 0.221948860000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 54 - symbol: Sb # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.278051140000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 66 coordinates: [ 0.000000000000000, 0.000000000000000, 0.721948860000000 ] mass: 121.760000 reduced_to: 56 - symbol: Sb # 67 coordinates: [ 0.221948860000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 68 coordinates: [ 0.778051140000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 58 - symbol: Sm # 69 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 69 - symbol: Sm # 70 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 70 - symbol: Sm # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 71 - symbol: Sm # 72 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 72 - symbol: Sm # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 74 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 74 - symbol: Sm # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 69 - symbol: Sm # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 70 - symbol: Sm # 77 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 71 - symbol: Sm # 78 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 72 - symbol: Sm # 79 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 80 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 74displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1042209200000000, 0.0581982400000000, -0.0255959000000000 ] - [ -0.0015924400000000, 0.0001943400000000, 0.0005664700000000 ] - [ -0.0001527000000000, -0.0008760600000000, -0.0009486900000000 ] - [ -0.0004470300000000, 0.0012514500000000, 0.0001932000000000 ] - [ 0.0014046300000000, 0.0013863900000000, -0.0005631400000000 ] - [ 0.0009784400000000, -0.0000088700000000, 0.0018888200000000 ] - [ 0.0030598100000000, 0.0018890200000000, -0.0004388000000000 ] - [ 0.0040642400000000, 0.0026626600000000, 0.0072931200000000 ] - [ -0.0010030600000000, -0.0010992400000000, -0.0000599700000000 ] - [ 0.0044706300000000, 0.0004072900000000, 0.0011097600000000 ] - [ 0.0013335100000000, -0.0005805500000000, 0.0003202700000000 ] - [ 0.0084405400000000, -0.0084717200000000, 0.0054389200000000 ] - [ -0.0005424500000000, -0.0001940000000000, 0.0018535700000000 ] - [ -0.0001398400000000, -0.0008745700000000, -0.0001815400000000 ] - [ 0.0024729200000000, 0.0001069300000000, -0.0005592200000000 ] - [ 0.0028780600000000, 0.0020134000000000, -0.0007365700000000 ] - [ -0.0031159000000000, -0.0014387500000000, 0.0025734600000000 ] - [ 0.0122090400000000, -0.0006847800000000, -0.0042244300000000 ] - [ -0.0011719800000000, -0.0001495400000000, -0.0004535100000000 ] - [ 0.0028484500000000, 0.0039538900000000, 0.0016678200000000 ] - [ -0.0055198500000000, 0.0016362800000000, -0.0008510300000000 ] - [ 0.0239325500000000, -0.0058007000000000, 0.0057436100000000 ] - [ 0.0009233200000000, -0.0006248300000000, 0.0008560600000000 ] - [ 0.0023994600000000, 0.0005043900000000, 0.0002120500000000 ] - [ 0.0008928900000000, -0.0007261900000000, 0.0002841300000000 ] - [ 0.0014424300000000, 0.0005750700000000, -0.0009045700000000 ] - [ -0.0004521100000000, -0.0001868400000000, -0.0013956700000000 ] - [ -0.0001511300000000, -0.0001684200000000, 0.0005702600000000 ] - [ 0.0003405900000000, 0.0009504700000000, 0.0009067200000000 ] - [ -0.0013843900000000, -0.0018927300000000, -0.0001697200000000 ] - [ -0.0015967300000000, 0.0000095800000000, -0.0000272300000000 ] - [ 0.0003162400000000, 0.0003218200000000, 0.0006423300000000 ] - [ 0.0011217000000000, 0.0004023100000000, 0.0001259000000000 ] - [ -0.0010349500000000, -0.0004449300000000, -0.0004009400000000 ] - [ -0.0091293800000000, 0.0017262800000000, 0.0026596100000000 ] - [ -0.0004077600000000, -0.0000026100000000, 0.0007273900000000 ] - [ 0.0054633000000000, -0.0056668300000000, 0.0064763500000000 ] - [ -0.0000663200000000, 0.0006294700000000, 0.0016325000000000 ] - [ -0.0007545800000000, 0.0001672000000000, 0.0007648000000000 ] - [ -0.0009532200000000, -0.0009606800000000, -0.0000688200000000 ] - [ 0.0017392900000000, -0.0013853100000000, 0.0004419600000000 ] - [ 0.0002387200000000, -0.0006704900000000, -0.0002358200000000 ] - [ 0.0023113400000000, 0.0018369000000000, -0.0006195700000000 ] - [ 0.0002037600000000, 0.0018504200000000, 0.0003231900000000 ] - [ 0.0011527100000000, -0.0001555200000000, -0.0003946900000000 ] - [ 0.0002154800000000, -0.0004795700000000, 0.0005399800000000 ] - [ -0.0059535900000000, -0.0069477200000000, 0.0037097000000000 ] - [ -0.0016080100000000, -0.0008396500000000, 0.0000283100000000 ] - [ -0.0016777800000000, -0.0004118600000000, -0.0011322900000000 ] - [ -0.0052811100000000, -0.0027116500000000, 0.0030105100000000 ] - [ 0.0581054100000000, -0.0392235600000000, 0.0113652600000000 ] - [ 0.0018728800000000, 0.0004067800000000, -0.0003542100000000 ] - [ -0.0050051900000000, 0.0012866600000000, 0.0033846200000000 ] - [ -0.0015839200000000, -0.0001541300000000, -0.0004462400000000 ] - [ 0.0010814100000000, 0.0005900500000000, -0.0011333000000000 ] - [ 0.0085613200000000, 0.0046934900000000, -0.0111863900000000 ] - [ 0.0021686000000000, 0.0013949000000000, 0.0009932400000000 ] - [ -0.0011190200000000, -0.0008114100000000, -0.0000239200000000 ] - [ 0.0031728300000000, 0.0010323100000000, 0.0013137700000000 ] - [ 0.0011894400000000, -0.0004430300000000, -0.0003996700000000 ] - [ -0.0010066700000000, 0.0002338000000000, -0.0008278300000000 ] - [ -0.0040589100000000, 0.0032240100000000, 0.0038926000000000 ] - [ 0.0011181200000000, 0.0013490500000000, 0.0007250500000000 ] - [ 0.0023763100000000, -0.0008046200000000, -0.0011201300000000 ] - [ -0.0044217800000000, 0.0037503300000000, 0.0003908900000000 ] - [ -0.0006090800000000, 0.0005406200000000, -0.0003863400000000 ] - [ -0.0016670000000000, -0.0008345300000000, 0.0005679800000000 ] - [ 0.0011718600000000, -0.0041123700000000, -0.0039156000000000 ] - [ 0.0019347400000000, 0.0003102900000000, 0.0011935400000000 ] - [ -0.0012628600000000, 0.0005081800000000, 0.0000123300000000 ] - [ -0.0068195800000000, 0.0011663500000000, -0.0045185800000000 ] - [ 0.0050866900000000, -0.0081510400000000, -0.0058241700000000 ] - [ -0.0039260000000000, -0.0005405500000000, -0.0030157100000000 ] - [ -0.0051304700000000, -0.0037116600000000, -0.0007955300000000 ] - [ -0.0012316100000000, -0.0006614900000000, 0.0004153800000000 ] - [ 0.0078792800000000, -0.0052497700000000, 0.0032539800000000 ] - [ 0.0026159400000000, 0.0023040500000000, -0.0021504800000000 ] - [ -0.0010810600000000, 0.0004116300000000, -0.0002265200000000 ] - [ 0.0009706100000000, 0.0032955200000000, -0.0029142500000000 ] - [ 0.0011209000000000, -0.0000190300000000, -0.0008684400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1037055400000000, -0.0572496600000000, 0.0244211700000000 ] - [ 0.0015945200000000, -0.0001718600000000, -0.0005807800000000 ] - [ 0.0001300600000000, 0.0008786300000000, 0.0009235100000000 ] - [ 0.0004173400000000, -0.0012474600000000, -0.0001730100000000 ] - [ -0.0014036200000000, -0.0013741000000000, 0.0005840300000000 ] - [ -0.0009956500000000, -0.0000137300000000, -0.0018913300000000 ] - [ -0.0030440400000000, -0.0018732800000000, 0.0004400000000000 ] - [ -0.0040252000000000, -0.0027170600000000, -0.0072673400000000 ] - [ 0.0009976800000000, 0.0010868200000000, 0.0000759200000000 ] - [ -0.0044449800000000, -0.0004158200000000, -0.0010767700000000 ] - [ -0.0013172300000000, 0.0005912900000000, -0.0003501100000000 ] - [ -0.0084613700000000, 0.0084893000000000, -0.0054350800000000 ] - [ 0.0005459900000000, 0.0002052000000000, -0.0018561600000000 ] - [ 0.0001509300000000, 0.0008677900000000, 0.0001878600000000 ] - [ -0.0024732300000000, -0.0000971900000000, 0.0005644600000000 ] - [ -0.0028669100000000, -0.0020083000000000, 0.0007136700000000 ] - [ 0.0031491600000000, 0.0014200500000000, -0.0025297900000000 ] - [ -0.0119929100000000, 0.0006914100000000, 0.0041582400000000 ] - [ 0.0011729800000000, 0.0001416300000000, 0.0004485700000000 ] - [ -0.0028549100000000, -0.0039595600000000, -0.0016718700000000 ] - [ 0.0055111500000000, -0.0015335300000000, 0.0008819500000000 ] - [ -0.0244267400000000, 0.0059284700000000, -0.0058840400000000 ] - [ -0.0009207900000000, 0.0006270800000000, -0.0008575400000000 ] - [ -0.0024029500000000, -0.0005076000000000, -0.0002129100000000 ] - [ -0.0008694800000000, 0.0007020400000000, -0.0002829800000000 ] - [ -0.0014403200000000, -0.0005459900000000, 0.0008796400000000 ] - [ 0.0004125700000000, 0.0001868800000000, 0.0013651000000000 ] - [ 0.0001313300000000, 0.0001695400000000, -0.0005509000000000 ] - [ -0.0003445600000000, -0.0009216100000000, -0.0008774900000000 ] - [ 0.0013572700000000, 0.0018694900000000, 0.0001694200000000 ] - [ 0.0016200700000000, 0.0000144200000000, 0.0000274600000000 ] - [ -0.0003139400000000, -0.0003481000000000, -0.0006664400000000 ] - [ -0.0011210100000000, -0.0004261600000000, -0.0001023300000000 ] - [ 0.0010612300000000, 0.0004450000000000, 0.0004275000000000 ] - [ 0.0091099900000000, -0.0016682000000000, -0.0027204800000000 ] - [ 0.0003790600000000, 0.0000265100000000, -0.0007262600000000 ] - [ -0.0054597200000000, 0.0056620300000000, -0.0064591400000000 ] - [ 0.0000652700000000, -0.0006311500000000, -0.0016210200000000 ] - [ 0.0007631700000000, -0.0001721300000000, -0.0007665000000000 ] - [ 0.0009564900000000, 0.0009686600000000, 0.0000635600000000 ] - [ -0.0017334400000000, 0.0013775500000000, -0.0004355400000000 ] - [ -0.0002419700000000, 0.0006754000000000, 0.0002414400000000 ] - [ -0.0023462400000000, -0.0018603900000000, 0.0006322100000000 ] - [ -0.0002070200000000, -0.0018418000000000, -0.0003235400000000 ] - [ -0.0011545300000000, 0.0001572100000000, 0.0003953100000000 ] - [ -0.0002275100000000, 0.0004757700000000, -0.0005455100000000 ] - [ 0.0060399100000000, 0.0069094000000000, -0.0037116800000000 ] - [ 0.0016040100000000, 0.0008423100000000, -0.0000237800000000 ] - [ 0.0016963500000000, 0.0004419500000000, 0.0011122700000000 ] - [ 0.0052704200000000, 0.0027117600000000, -0.0030559700000000 ] - [ -0.0565299000000000, 0.0372827800000000, -0.0100390000000000 ] - [ -0.0018384500000000, -0.0004269100000000, 0.0003740100000000 ] - [ 0.0050032800000000, -0.0012733800000000, -0.0033585000000000 ] - [ 0.0015930100000000, 0.0001610600000000, 0.0004544100000000 ] - [ -0.0010987400000000, -0.0005853200000000, 0.0011256300000000 ] - [ -0.0093114800000000, -0.0038923400000000, 0.0115409400000000 ] - [ -0.0021258400000000, -0.0014114100000000, -0.0010075800000000 ] - [ 0.0011037200000000, 0.0008192600000000, 0.0000270000000000 ] - [ -0.0031400300000000, -0.0010089100000000, -0.0013312900000000 ] - [ -0.0012130000000000, 0.0004170400000000, 0.0003678000000000 ] - [ 0.0009780600000000, -0.0002104200000000, 0.0008537000000000 ] - [ 0.0040728500000000, -0.0032464800000000, -0.0038597400000000 ] - [ -0.0011217400000000, -0.0013644200000000, -0.0007276100000000 ] - [ -0.0024060800000000, 0.0008199900000000, 0.0011361100000000 ] - [ 0.0044196500000000, -0.0037412500000000, -0.0004146600000000 ] - [ 0.0006111700000000, -0.0005386800000000, 0.0003947700000000 ] - [ 0.0016743700000000, 0.0008322600000000, -0.0005714100000000 ] - [ -0.0011722600000000, 0.0041060800000000, 0.0039163700000000 ] - [ -0.0019594900000000, -0.0003186200000000, -0.0011847900000000 ] - [ 0.0012588400000000, -0.0005061600000000, -0.0000133000000000 ] - [ 0.0068251900000000, -0.0011989400000000, 0.0045289800000000 ] - [ -0.0053063100000000, 0.0080352200000000, 0.0056056400000000 ] - [ 0.0039253500000000, 0.0005493100000000, 0.0030129700000000 ] - [ 0.0051227000000000, 0.0036929600000000, 0.0007768900000000 ] - [ 0.0012381900000000, 0.0006539300000000, -0.0004158700000000 ] - [ -0.0077320100000000, 0.0053767200000000, -0.0034031800000000 ] - [ -0.0026030800000000, -0.0023136000000000, 0.0021559800000000 ] - [ 0.0010825600000000, -0.0004156800000000, 0.0002260500000000 ] - [ -0.0009751700000000, -0.0032924600000000, 0.0029061600000000 ] - [ -0.0011275500000000, 0.0000194700000000, 0.0008665300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0252588300000000, 0.0252588300000000, -0.0648929600000000 ] - [ -0.0007951600000000, 0.0012530500000000, 0.0013904400000000 ] - [ 0.0001552000000000, 0.0003563300000000, 0.0003280300000000 ] - [ -0.0001999800000000, -0.0007975700000000, -0.0015768600000000 ] - [ 0.0007975700000000, 0.0001999800000000, -0.0015768600000000 ] - [ 0.0018717500000000, -0.0000393100000000, 0.0010756300000000 ] - [ 0.0004483300000000, 0.0001805700000000, -0.0003437000000000 ] - [ 0.0078541600000000, -0.0017196400000000, 0.0040511000000000 ] - [ -0.0001950600000000, 0.0003990300000000, -0.0009887000000000 ] - [ -0.0003990300000000, 0.0001950600000000, -0.0009887000000000 ] - [ -0.0005716400000000, -0.0002623100000000, 0.0003043300000000 ] - [ -0.0054403700000000, 0.0054403700000000, -0.0056028300000000 ] - [ 0.0008458900000000, -0.0008458900000000, -0.0007780800000000 ] - [ -0.0000943300000000, 0.0006982400000000, -0.0009658600000000 ] - [ -0.0006982400000000, 0.0000943300000000, -0.0009658600000000 ] - [ -0.0003188100000000, 0.0000363100000000, 0.0000731900000000 ] - [ 0.0033550400000000, -0.0033550400000000, 0.0119058400000000 ] - [ -0.0048528600000000, 0.0014963600000000, -0.0022203900000000 ] - [ -0.0008685500000000, -0.0002972500000000, -0.0000691800000000 ] - [ 0.0036552600000000, 0.0052854800000000, 0.0021343300000000 ] - [ -0.0014963600000000, 0.0048528600000000, -0.0022203900000000 ] - [ 0.0091365700000000, -0.0037351300000000, -0.0041837400000000 ] - [ 0.0001048700000000, -0.0004211100000000, 0.0009168000000000 ] - [ 0.0007606100000000, 0.0001567100000000, 0.0000094100000000 ] - [ 0.0002952100000000, -0.0002952100000000, 0.0004646700000000 ] - [ -0.0003563300000000, -0.0001552000000000, 0.0003280300000000 ] - [ -0.0012530500000000, 0.0007951600000000, 0.0013904400000000 ] - [ -0.0008919600000000, -0.0003590200000000, 0.0014542700000000 ] - [ 0.0003590200000000, 0.0008919600000000, 0.0014542700000000 ] - [ -0.0001805700000000, -0.0004483300000000, -0.0003437000000000 ] - [ 0.0000393100000000, -0.0018717500000000, 0.0010756300000000 ] - [ 0.0002623100000000, 0.0005716400000000, 0.0003043300000000 ] - [ 0.0000926100000000, -0.0004554900000000, 0.0011307800000000 ] - [ 0.0004554900000000, -0.0000926100000000, 0.0011307800000000 ] - [ 0.0017196400000000, -0.0078541600000000, 0.0040511000000000 ] - [ -0.0007348600000000, 0.0007348600000000, 0.0009542300000000 ] - [ 0.0010357900000000, -0.0010357900000000, 0.0003779700000000 ] - [ 0.0004007400000000, -0.0000407200000000, 0.0019664100000000 ] - [ 0.0000407200000000, -0.0004007400000000, 0.0019664100000000 ] - [ -0.0001567100000000, -0.0007606100000000, 0.0000094100000000 ] - [ -0.0000942400000000, 0.0000942400000000, 0.0003748100000000 ] - [ -0.0001680000000000, 0.0004595000000000, 0.0007896500000000 ] - [ -0.0052854800000000, -0.0036552600000000, 0.0021343300000000 ] - [ 0.0002972500000000, 0.0008685500000000, -0.0000691800000000 ] - [ -0.0004595000000000, 0.0001680000000000, 0.0007896500000000 ] - [ 0.0004211100000000, -0.0001048700000000, 0.0009168000000000 ] - [ 0.0037351300000000, -0.0091365700000000, -0.0041837400000000 ] - [ -0.0000363100000000, 0.0003188100000000, 0.0000731900000000 ] - [ -0.0010030200000000, -0.0006821500000000, -0.0020394400000000 ] - [ -0.0004412300000000, -0.0003993000000000, 0.0020576000000000 ] - [ 0.0181750000000000, -0.0181750000000000, 0.0315501700000000 ] - [ 0.0013141700000000, -0.0013141700000000, -0.0033990900000000 ] - [ 0.0016183600000000, -0.0011526000000000, 0.0000650900000000 ] - [ 0.0013573900000000, 0.0007293600000000, 0.0015618500000000 ] - [ -0.0026481400000000, 0.0026481400000000, -0.0015523000000000 ] - [ -0.0081182300000000, 0.0081182300000000, 0.0282824300000000 ] - [ 0.0011526000000000, -0.0016183600000000, 0.0000650900000000 ] - [ -0.0007293600000000, -0.0013573900000000, 0.0015618500000000 ] - [ 0.0003993000000000, 0.0004412300000000, 0.0020576000000000 ] - [ 0.0006821500000000, 0.0010030200000000, -0.0020394400000000 ] - [ -0.0004646900000000, 0.0004646900000000, -0.0010111200000000 ] - [ 0.0016801500000000, -0.0016801500000000, -0.0014324200000000 ] - [ -0.0003057900000000, -0.0006764100000000, -0.0010493400000000 ] - [ 0.0032304600000000, 0.0006593400000000, -0.0038682900000000 ] - [ -0.0005011400000000, 0.0005011400000000, 0.0006989500000000 ] - [ 0.0001653300000000, -0.0001653300000000, -0.0005196400000000 ] - [ 0.0006764100000000, 0.0003057900000000, -0.0010493400000000 ] - [ -0.0006593400000000, -0.0032304600000000, -0.0038682900000000 ] - [ 0.0006525900000000, 0.0008364900000000, 0.0030576300000000 ] - [ 0.0002030100000000, -0.0000334500000000, -0.0005476000000000 ] - [ -0.0005093500000000, 0.0018614000000000, 0.0011464100000000 ] - [ -0.0068669000000000, -0.0086616600000000, 0.0007486200000000 ] - [ -0.0017820500000000, 0.0013882600000000, -0.0019744000000000 ] - [ -0.0008364900000000, -0.0006525900000000, 0.0030576300000000 ] - [ 0.0005031800000000, -0.0002768500000000, -0.0021444000000000 ] - [ 0.0086616600000000, 0.0068669000000000, 0.0007486200000000 ] - [ -0.0013882600000000, 0.0017820500000000, -0.0019744000000000 ] - [ 0.0000334500000000, -0.0002030100000000, -0.0005476000000000 ] - [ -0.0018614000000000, 0.0005093500000000, 0.0011464100000000 ] - [ 0.0002768500000000, -0.0005031800000000, -0.0021444000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0247494200000000, -0.0247494200000000, 0.0653153700000000 ] - [ 0.0008050400000000, -0.0012472700000000, -0.0014161800000000 ] - [ -0.0001820400000000, -0.0003616900000000, -0.0003557400000000 ] - [ 0.0001742500000000, 0.0008033100000000, 0.0016098600000000 ] - [ -0.0008033100000000, -0.0001742500000000, 0.0016098600000000 ] - [ -0.0019078100000000, 0.0000165500000000, -0.0010775900000000 ] - [ -0.0004310400000000, -0.0001598600000000, 0.0003408400000000 ] - [ -0.0077355600000000, 0.0016758400000000, -0.0040373100000000 ] - [ 0.0001972400000000, -0.0004235000000000, 0.0010118200000000 ] - [ 0.0004235000000000, -0.0001972400000000, 0.0010118200000000 ] - [ 0.0005991000000000, 0.0002646100000000, -0.0003245700000000 ] - [ 0.0054347200000000, -0.0054347200000000, 0.0056342900000000 ] - [ -0.0008537500000000, 0.0008537500000000, 0.0008068700000000 ] - [ 0.0001014900000000, -0.0007031100000000, 0.0009663700000000 ] - [ 0.0007031100000000, -0.0001014900000000, 0.0009663700000000 ] - [ 0.0003179000000000, -0.0000342400000000, -0.0000636000000000 ] - [ -0.0034046100000000, 0.0034046100000000, -0.0120811300000000 ] - [ 0.0048496200000000, -0.0014874900000000, 0.0022516900000000 ] - [ 0.0008642200000000, 0.0002887800000000, 0.0000673100000000 ] - [ -0.0036821900000000, -0.0053388000000000, -0.0021567800000000 ] - [ 0.0014874900000000, -0.0048496200000000, 0.0022516900000000 ] - [ -0.0091118900000000, 0.0037189700000000, 0.0042425600000000 ] - [ -0.0001064800000000, 0.0004183300000000, -0.0009259600000000 ] - [ -0.0007599100000000, -0.0001553300000000, -0.0000074900000000 ] - [ -0.0002728500000000, 0.0002728500000000, -0.0004635100000000 ] - [ 0.0003616900000000, 0.0001820400000000, -0.0003557400000000 ] - [ 0.0012472700000000, -0.0008050400000000, -0.0014161800000000 ] - [ 0.0008642800000000, 0.0003582000000000, -0.0014293800000000 ] - [ -0.0003582000000000, -0.0008642800000000, -0.0014293800000000 ] - [ 0.0001598600000000, 0.0004310400000000, 0.0003408400000000 ] - [ -0.0000165500000000, 0.0019078100000000, -0.0010775900000000 ] - [ -0.0002646100000000, -0.0005991000000000, -0.0003245700000000 ] - [ -0.0000896000000000, 0.0004358800000000, -0.0011128700000000 ] - [ -0.0004358800000000, 0.0000896000000000, -0.0011128700000000 ] - [ -0.0016758400000000, 0.0077355600000000, -0.0040373100000000 ] - [ 0.0007201200000000, -0.0007201200000000, -0.0009563300000000 ] - [ -0.0010576000000000, 0.0010576000000000, -0.0004179100000000 ] - [ -0.0003925500000000, 0.0000423700000000, -0.0019673600000000 ] - [ -0.0000423700000000, 0.0003925500000000, -0.0019673600000000 ] - [ 0.0001553300000000, 0.0007599100000000, -0.0000074900000000 ] - [ 0.0000890300000000, -0.0000890300000000, -0.0003736000000000 ] - [ 0.0001694400000000, -0.0004568000000000, -0.0007944500000000 ] - [ 0.0053388000000000, 0.0036821900000000, -0.0021567800000000 ] - [ -0.0002887800000000, -0.0008642200000000, 0.0000673100000000 ] - [ 0.0004568000000000, -0.0001694400000000, -0.0007944500000000 ] - [ -0.0004183300000000, 0.0001064800000000, -0.0009259600000000 ] - [ -0.0037189700000000, 0.0091118900000000, 0.0042425600000000 ] - [ 0.0000342400000000, -0.0003179000000000, -0.0000636000000000 ] - [ 0.0010404300000000, 0.0007076300000000, 0.0020188800000000 ] - [ 0.0004138900000000, 0.0003671600000000, -0.0020806100000000 ] - [ -0.0175607500000000, 0.0175607500000000, -0.0313465200000000 ] - [ -0.0013013500000000, 0.0013013500000000, 0.0034444900000000 ] - [ -0.0016258200000000, 0.0011551600000000, -0.0000819700000000 ] - [ -0.0013658100000000, -0.0007332600000000, -0.0015742900000000 ] - [ 0.0026752200000000, -0.0026752200000000, 0.0015439600000000 ] - [ 0.0079295900000000, -0.0079295900000000, -0.0284120100000000 ] - [ -0.0011551600000000, 0.0016258200000000, -0.0000819700000000 ] - [ 0.0007332600000000, 0.0013658100000000, -0.0015742900000000 ] - [ -0.0003671600000000, -0.0004138900000000, -0.0020806100000000 ] - [ -0.0007076300000000, -0.0010404300000000, 0.0020188800000000 ] - [ 0.0004416100000000, -0.0004416100000000, 0.0010402500000000 ] - [ -0.0016669900000000, 0.0016669900000000, 0.0014709500000000 ] - [ 0.0003110500000000, 0.0006764500000000, 0.0010546200000000 ] - [ -0.0032161800000000, -0.0006509800000000, 0.0038623300000000 ] - [ 0.0005155900000000, -0.0005155900000000, -0.0007061300000000 ] - [ -0.0001679400000000, 0.0001679400000000, 0.0005233700000000 ] - [ -0.0006764500000000, -0.0003110500000000, 0.0010546200000000 ] - [ 0.0006509800000000, 0.0032161800000000, 0.0038623300000000 ] - [ -0.0006502500000000, -0.0008321200000000, -0.0030443600000000 ] - [ -0.0001964900000000, 0.0000384800000000, 0.0005540400000000 ] - [ 0.0005009100000000, -0.0018597600000000, -0.0011664500000000 ] - [ 0.0066998900000000, 0.0085558500000000, -0.0010066800000000 ] - [ 0.0017815700000000, -0.0013643400000000, 0.0019835500000000 ] - [ 0.0008321200000000, 0.0006502500000000, -0.0030443600000000 ] - [ -0.0005127600000000, 0.0002783800000000, 0.0021485600000000 ] - [ -0.0085558500000000, -0.0066998900000000, -0.0010066800000000 ] - [ 0.0013643400000000, -0.0017815700000000, 0.0019835500000000 ] - [ -0.0000384800000000, 0.0001964900000000, 0.0005540400000000 ] - [ 0.0018597600000000, -0.0005009100000000, -0.0011664500000000 ] - [ -0.0002783800000000, 0.0005127600000000, 0.0021485600000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005321000000000, -0.0002127400000000, 0.0008504600000000 ] - [ 0.0000683200000000, -0.0007126300000000, -0.0000400700000000 ] - [ -0.0009648900000000, -0.0001555400000000, -0.0005161400000000 ] - [ 0.0024500800000000, 0.0007006400000000, -0.0008514800000000 ] - [ -0.0009643400000000, 0.0005723000000000, 0.0001943900000000 ] - [ -0.0059690700000000, 0.0058987400000000, 0.0037466400000000 ] - [ 0.0002347000000000, 0.0006362000000000, -0.0004171100000000 ] - [ 0.0007881700000000, -0.0002516000000000, -0.0004061800000000 ] - [ 0.0021303800000000, 0.0006059800000000, 0.0016682600000000 ] - [ 0.0023270400000000, 0.0052795700000000, -0.0039202100000000 ] - [ 0.0120016300000000, -0.0047972600000000, 0.0015558300000000 ] - [ -0.0031250500000000, -0.0014200400000000, -0.0033803400000000 ] - [ -0.1288081000000000, -0.0010676500000000, 0.0586015000000000 ] - [ -0.0043638400000000, 0.0027575000000000, 0.0009855200000000 ] - [ 0.0043378600000000, -0.0037092100000000, -0.0023322700000000 ] - [ 0.0043341200000000, 0.0037854100000000, 0.0027396200000000 ] - [ 0.0052702800000000, -0.0070386400000000, 0.0024931600000000 ] - [ 0.0020331600000000, -0.0007802600000000, 0.0003748000000000 ] - [ -0.0009235900000000, -0.0004829200000000, -0.0000776100000000 ] - [ -0.0007855800000000, -0.0003643700000000, -0.0005006000000000 ] - [ -0.0002517900000000, 0.0003731400000000, 0.0004455900000000 ] - [ -0.0052342400000000, 0.0014273400000000, -0.0023062600000000 ] - [ 0.0005546100000000, -0.0007391600000000, -0.0001018200000000 ] - [ 0.0000643000000000, 0.0000819800000000, -0.0003064200000000 ] - [ 0.0054807200000000, -0.0056820600000000, 0.0010449300000000 ] - [ 0.0000106100000000, -0.0000535500000000, -0.0002222200000000 ] - [ 0.0028517000000000, -0.0003194500000000, 0.0008233300000000 ] - [ -0.0007708800000000, -0.0000387500000000, 0.0006446100000000 ] - [ 0.0019700800000000, -0.0007529500000000, -0.0016220200000000 ] - [ 0.0009076300000000, 0.0004658900000000, 0.0001041900000000 ] - [ 0.0244159100000000, 0.0070021700000000, -0.0092062600000000 ] - [ -0.0022217600000000, -0.0042148100000000, -0.0008883900000000 ] - [ -0.0000638700000000, 0.0004342100000000, 0.0003376500000000 ] - [ -0.0011642000000000, 0.0008670600000000, -0.0018374800000000 ] - [ 0.0002513900000000, -0.0001663000000000, -0.0001676400000000 ] - [ 0.0017228400000000, -0.0013680600000000, 0.0000944300000000 ] - [ 0.0005384200000000, 0.0000652400000000, -0.0002695400000000 ] - [ 0.0013171100000000, 0.0001033000000000, 0.0003055700000000 ] - [ -0.0005255800000000, -0.0003324200000000, -0.0000816200000000 ] - [ -0.0005248200000000, -0.0001715900000000, 0.0001040900000000 ] - [ 0.0005450100000000, 0.0000051500000000, 0.0001667100000000 ] - [ -0.0025124600000000, -0.0018721900000000, 0.0012976400000000 ] - [ 0.0044708600000000, 0.0010814100000000, 0.0003728000000000 ] - [ 0.0013271500000000, 0.0000785100000000, -0.0006645500000000 ] - [ 0.0012709700000000, 0.0013000600000000, 0.0013394400000000 ] - [ 0.0022259400000000, 0.0007440300000000, -0.0009792500000000 ] - [ 0.0018578100000000, -0.0014166600000000, 0.0057303400000000 ] - [ 0.0011303200000000, 0.0023302900000000, -0.0009750300000000 ] - [ 0.0003754600000000, -0.0011790700000000, -0.0007836800000000 ] - [ 0.0020533800000000, -0.0016725700000000, 0.0016974800000000 ] - [ -0.0006716000000000, -0.0001414000000000, -0.0000198100000000 ] - [ -0.0029078800000000, 0.0019029800000000, 0.0015787800000000 ] - [ -0.0038437400000000, -0.0010400900000000, -0.0005923900000000 ] - [ -0.0062060200000000, 0.0004291600000000, 0.0024741600000000 ] - [ 0.0523451500000000, -0.0344354700000000, -0.0487537900000000 ] - [ 0.0038631100000000, 0.0012987900000000, -0.0012829000000000 ] - [ -0.0009180100000000, -0.0011194800000000, -0.0008976700000000 ] - [ 0.0005431300000000, 0.0005489900000000, 0.0021415500000000 ] - [ -0.0018331800000000, 0.0004149600000000, -0.0009255300000000 ] - [ -0.0047435000000000, -0.0055010800000000, 0.0063406300000000 ] - [ -0.0032169300000000, 0.0101416700000000, -0.0057784700000000 ] - [ 0.0003898000000000, 0.0018329600000000, 0.0009841700000000 ] - [ 0.0027511400000000, -0.0006634000000000, 0.0001522000000000 ] - [ 0.0008083500000000, 0.0010688200000000, 0.0001020900000000 ] - [ -0.0010105500000000, -0.0003014200000000, 0.0002016200000000 ] - [ -0.0035010700000000, 0.0018585900000000, 0.0000009500000000 ] - [ 0.0008523100000000, -0.0009590100000000, -0.0007704700000000 ] - [ -0.0011537000000000, 0.0007877600000000, 0.0010300800000000 ] - [ 0.0007173700000000, -0.0004184700000000, -0.0009153500000000 ] - [ 0.0003767600000000, 0.0010550600000000, -0.0009873200000000 ] - [ 0.0252937900000000, 0.0114105700000000, -0.0143714500000000 ] - [ 0.0035990100000000, 0.0018808400000000, -0.0019674700000000 ] - [ -0.0010360200000000, -0.0000371800000000, 0.0002304600000000 ] - [ -0.0020871800000000, -0.0000313100000000, 0.0018399700000000 ] - [ -0.0041467800000000, -0.0011668600000000, -0.0021129600000000 ] - [ -0.0066596800000000, 0.0008636600000000, -0.0037881500000000 ] - [ -0.0002949300000000, -0.0003002300000000, 0.0005465400000000 ] - [ -0.0022991400000000, -0.0001426500000000, -0.0006101900000000 ] - [ 0.0205987200000000, 0.0151075900000000, 0.0104833100000000 ] - [ 0.0027794700000000, 0.0000319600000000, 0.0008025900000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005547800000000, 0.0001874700000000, -0.0008517800000000 ] - [ -0.0000691200000000, 0.0007365500000000, 0.0000135800000000 ] - [ 0.0009455600000000, 0.0001564500000000, 0.0004967600000000 ] - [ -0.0024957000000000, -0.0007024600000000, 0.0008902300000000 ] - [ 0.0009683200000000, -0.0005526500000000, -0.0001758500000000 ] - [ 0.0060239800000000, -0.0058286900000000, -0.0037054900000000 ] - [ -0.0002098300000000, -0.0006167100000000, 0.0004232600000000 ] - [ -0.0007953700000000, 0.0002269200000000, 0.0003851200000000 ] - [ -0.0021615900000000, -0.0006444900000000, -0.0016724500000000 ] - [ -0.0023329200000000, -0.0053448500000000, 0.0039926100000000 ] - [ -0.0122011900000000, 0.0049045400000000, -0.0016133800000000 ] - [ 0.0031402500000000, 0.0014381700000000, 0.0033804400000000 ] - [ 0.1283792200000000, 0.0028871200000000, -0.0579248400000000 ] - [ 0.0043460500000000, -0.0027516000000000, -0.0009810700000000 ] - [ -0.0043575800000000, 0.0037257500000000, 0.0023444800000000 ] - [ -0.0043618300000000, -0.0038134200000000, -0.0027696800000000 ] - [ -0.0052495100000000, 0.0069918100000000, -0.0025455700000000 ] - [ -0.0020465300000000, 0.0007815900000000, -0.0003684800000000 ] - [ 0.0009209100000000, 0.0004814100000000, 0.0000767200000000 ] - [ 0.0007915200000000, 0.0003731300000000, 0.0004919700000000 ] - [ 0.0002461900000000, -0.0003694700000000, -0.0004430300000000 ] - [ 0.0052819000000000, -0.0014164600000000, 0.0022922800000000 ] - [ -0.0005438200000000, 0.0007468900000000, 0.0001053900000000 ] - [ -0.0000662700000000, -0.0000869200000000, 0.0003088900000000 ] - [ -0.0054427300000000, 0.0056467800000000, -0.0010466400000000 ] - [ -0.0000072200000000, 0.0000775300000000, 0.0002039200000000 ] - [ -0.0028925600000000, 0.0003167600000000, -0.0008571400000000 ] - [ 0.0007468100000000, 0.0000438400000000, -0.0006165300000000 ] - [ -0.0019644900000000, 0.0007773100000000, 0.0016311800000000 ] - [ -0.0009361200000000, -0.0004887000000000, -0.0001063400000000 ] - [ -0.0239437800000000, -0.0068573700000000, 0.0090456000000000 ] - [ 0.0022505000000000, 0.0041675300000000, 0.0008451000000000 ] - [ 0.0000702200000000, -0.0004667100000000, -0.0003098300000000 ] - [ 0.0011788200000000, -0.0008644800000000, 0.0018543900000000 ] - [ -0.0002312300000000, 0.0001696100000000, 0.0001464600000000 ] - [ -0.0017499300000000, 0.0013944400000000, -0.0000922600000000 ] - [ -0.0005412700000000, -0.0000632100000000, 0.0002733200000000 ] - [ -0.0013223600000000, -0.0001101100000000, -0.0003083800000000 ] - [ 0.0005272700000000, 0.0003320100000000, 0.0000880200000000 ] - [ 0.0005274200000000, 0.0001756500000000, -0.0001089400000000 ] - [ -0.0005399200000000, -0.0000091600000000, -0.0001613800000000 ] - [ 0.0025071200000000, 0.0018811200000000, -0.0012925800000000 ] - [ -0.0044862500000000, -0.0010955700000000, -0.0003659700000000 ] - [ -0.0013315200000000, -0.0000755600000000, 0.0006638700000000 ] - [ -0.0012548200000000, -0.0012906800000000, -0.0013365300000000 ] - [ -0.0022228500000000, -0.0007427800000000, 0.0009692900000000 ] - [ -0.0018590800000000, 0.0014266300000000, -0.0057158600000000 ] - [ -0.0011437300000000, -0.0023470300000000, 0.0009909000000000 ] - [ -0.0003873200000000, 0.0012034800000000, 0.0007339400000000 ] - [ -0.0021044300000000, 0.0016620700000000, -0.0017397500000000 ] - [ 0.0006524900000000, 0.0001706300000000, 0.0000417500000000 ] - [ 0.0029444300000000, -0.0019283000000000, -0.0015520900000000 ] - [ 0.0038714100000000, 0.0010461000000000, 0.0006012400000000 ] - [ 0.0062372900000000, -0.0004194800000000, -0.0025124000000000 ] - [ -0.0513837400000000, 0.0327666500000000, 0.0469227900000000 ] - [ -0.0038664100000000, -0.0013016300000000, 0.0013102500000000 ] - [ 0.0009352200000000, 0.0011257800000000, 0.0008928900000000 ] - [ -0.0005537100000000, -0.0005449600000000, -0.0021210600000000 ] - [ 0.0018712700000000, -0.0004089500000000, 0.0009048200000000 ] - [ 0.0047429200000000, 0.0054567600000000, -0.0063414500000000 ] - [ 0.0031342000000000, -0.0101488400000000, 0.0058480200000000 ] - [ -0.0003741700000000, -0.0018636900000000, -0.0009707400000000 ] - [ -0.0027481700000000, 0.0006562100000000, -0.0001508300000000 ] - [ -0.0008074200000000, -0.0010664800000000, -0.0001044600000000 ] - [ 0.0010128300000000, 0.0003044300000000, -0.0002115700000000 ] - [ 0.0034852600000000, -0.0018621700000000, 0.0000139700000000 ] - [ -0.0008465800000000, 0.0009606200000000, 0.0007653600000000 ] - [ 0.0011558600000000, -0.0007834400000000, -0.0010219800000000 ] - [ -0.0007229500000000, 0.0004189500000000, 0.0009187200000000 ] - [ -0.0003777700000000, -0.0010558100000000, 0.0009799800000000 ] - [ -0.0262299500000000, -0.0121837600000000, 0.0152993200000000 ] - [ -0.0035977800000000, -0.0018998700000000, 0.0019846900000000 ] - [ 0.0010341400000000, 0.0000383600000000, -0.0002353300000000 ] - [ 0.0021003600000000, 0.0000307800000000, -0.0018627100000000 ] - [ 0.0041561500000000, 0.0011816400000000, 0.0021421900000000 ] - [ 0.0066852800000000, -0.0008476400000000, 0.0037834800000000 ] - [ 0.0002973000000000, 0.0002968500000000, -0.0005464000000000 ] - [ 0.0022946000000000, 0.0001384300000000, 0.0006122900000000 ] - [ -0.0204818900000000, -0.0146190700000000, -0.0101207100000000 ] - [ -0.0027744400000000, -0.0000315300000000, -0.0008080200000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0018698500000000, -0.0018698500000000, -0.0007920000000000 ] - [ 0.0000364500000000, 0.0020226000000000, -0.0016158400000000 ] - [ 0.0009556900000000, 0.0007611600000000, 0.0023937300000000 ] - [ 0.0000935500000000, -0.0000936600000000, -0.0001367400000000 ] - [ 0.0000936600000000, -0.0000935500000000, -0.0001367400000000 ] - [ 0.0037103300000000, 0.0058360100000000, -0.0041822900000000 ] - [ -0.0005326400000000, -0.0008458700000000, 0.0009200100000000 ] - [ -0.0004590400000000, 0.0006599600000000, 0.0011418800000000 ] - [ 0.0036677000000000, 0.0018358700000000, 0.0028650800000000 ] - [ -0.0018358700000000, -0.0036677000000000, 0.0028650800000000 ] - [ -0.0006424900000000, 0.0014834700000000, -0.0055313100000000 ] - [ -0.0025799000000000, 0.0025799000000000, 0.0120762600000000 ] - [ 0.0573111400000000, -0.0573111400000000, -0.1186176100000000 ] - [ -0.0032334000000000, 0.0038005600000000, 0.0011356100000000 ] - [ -0.0038005600000000, 0.0032334000000000, 0.0011356100000000 ] - [ -0.0037280400000000, -0.0032440900000000, -0.0043735300000000 ] - [ -0.0025246300000000, 0.0025246300000000, -0.0125958800000000 ] - [ -0.0007796000000000, -0.0000021400000000, -0.0002511700000000 ] - [ 0.0004816300000000, 0.0006436100000000, 0.0013293100000000 ] - [ 0.0005015800000000, 0.0010839200000000, -0.0007912200000000 ] - [ 0.0000021400000000, 0.0007796000000000, -0.0002511700000000 ] - [ 0.0022991900000000, -0.0057434300000000, 0.0042709300000000 ] - [ -0.0001027900000000, -0.0009711100000000, 0.0008660200000000 ] - [ 0.0004093100000000, 0.0003341900000000, 0.0013221700000000 ] - [ 0.0064631200000000, -0.0064631200000000, 0.0003949100000000 ] - [ -0.0007611600000000, -0.0009556900000000, 0.0023937300000000 ] - [ -0.0020226000000000, -0.0000364500000000, -0.0016158400000000 ] - [ 0.0001551600000000, 0.0003998700000000, -0.0000503700000000 ] - [ -0.0003998700000000, -0.0001551600000000, -0.0000503700000000 ] - [ 0.0008458700000000, 0.0005326400000000, 0.0009200100000000 ] - [ -0.0058360100000000, -0.0037103300000000, -0.0041822900000000 ] - [ -0.0014834700000000, 0.0006424900000000, -0.0055313100000000 ] - [ 0.0002968900000000, -0.0001587000000000, 0.0002193200000000 ] - [ 0.0001587000000000, -0.0002968900000000, 0.0002193200000000 ] - [ -0.0006599600000000, 0.0004590400000000, 0.0011418800000000 ] - [ -0.0004480100000000, 0.0004480100000000, 0.0003746000000000 ] - [ -0.0002699500000000, 0.0002699500000000, 0.0008770400000000 ] - [ -0.0004058100000000, -0.0001721300000000, 0.0000649000000000 ] - [ 0.0001721300000000, 0.0004058100000000, 0.0000649000000000 ] - [ -0.0003341900000000, -0.0004093100000000, 0.0013221700000000 ] - [ -0.0001657200000000, 0.0001657200000000, 0.0016534500000000 ] - [ -0.0018735600000000, -0.0019661700000000, 0.0012653500000000 ] - [ -0.0010839200000000, -0.0005015800000000, -0.0007912200000000 ] - [ -0.0006436100000000, -0.0004816300000000, 0.0013293100000000 ] - [ 0.0019661700000000, 0.0018735600000000, 0.0012653500000000 ] - [ 0.0009711100000000, 0.0001027900000000, 0.0008660200000000 ] - [ 0.0057434300000000, -0.0022991900000000, 0.0042709300000000 ] - [ 0.0032440900000000, 0.0037280400000000, -0.0043735300000000 ] - [ -0.0021921900000000, -0.0007851600000000, -0.0006304700000000 ] - [ 0.0000246500000000, 0.0020864800000000, -0.0024612400000000 ] - [ -0.0004894400000000, 0.0004894400000000, -0.0014543500000000 ] - [ 0.0014041000000000, -0.0014041000000000, 0.0007656500000000 ] - [ 0.0026130700000000, 0.0009889000000000, 0.0010907700000000 ] - [ 0.0014837600000000, -0.0008170000000000, 0.0022372700000000 ] - [ -0.0481029000000000, 0.0481029000000000, 0.0835350700000000 ] - [ -0.0035971500000000, 0.0035971500000000, -0.0048676500000000 ] - [ -0.0009889000000000, -0.0026130700000000, 0.0010907700000000 ] - [ 0.0008170000000000, -0.0014837600000000, 0.0022372700000000 ] - [ -0.0020864800000000, -0.0000246500000000, -0.0024612400000000 ] - [ 0.0007851600000000, 0.0021921900000000, -0.0006304700000000 ] - [ -0.0032249700000000, 0.0032249700000000, 0.0107595200000000 ] - [ 0.0037301100000000, -0.0037301100000000, -0.0045267200000000 ] - [ 0.0003519100000000, 0.0007528400000000, -0.0028236600000000 ] - [ 0.0000408900000000, -0.0015269300000000, -0.0011796600000000 ] - [ 0.0002426200000000, -0.0002426200000000, -0.0004463200000000 ] - [ -0.0018087300000000, 0.0018087300000000, 0.0008385400000000 ] - [ -0.0007528400000000, -0.0003519100000000, -0.0028236600000000 ] - [ 0.0015269300000000, -0.0000408900000000, -0.0011796600000000 ] - [ -0.0004095100000000, -0.0014104500000000, -0.0021720200000000 ] - [ 0.0001029100000000, 0.0005449100000000, -0.0023391200000000 ] - [ -0.0110968000000000, -0.0064597800000000, 0.0182330000000000 ] - [ -0.0019899100000000, -0.0001668900000000, 0.0041567200000000 ] - [ 0.0001613800000000, 0.0000242100000000, -0.0012644900000000 ] - [ 0.0014104500000000, 0.0004095100000000, -0.0021720200000000 ] - [ 0.0005427400000000, -0.0006024700000000, 0.0023038100000000 ] - [ 0.0001668900000000, 0.0019899100000000, 0.0041567200000000 ] - [ -0.0000242100000000, -0.0001613800000000, -0.0012644900000000 ] - [ -0.0005449100000000, -0.0001029100000000, -0.0023391200000000 ] - [ 0.0064597800000000, 0.0110968000000000, 0.0182330000000000 ] - [ 0.0006024700000000, -0.0005427400000000, 0.0023038100000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0018404200000000, 0.0018404200000000, 0.0007916400000000 ] - [ -0.0000372300000000, -0.0019998000000000, 0.0015965400000000 ] - [ -0.0009740600000000, -0.0007566700000000, -0.0024079900000000 ] - [ -0.0001104000000000, 0.0001002700000000, 0.0001538100000000 ] - [ -0.0001002700000000, 0.0001104000000000, 0.0001538100000000 ] - [ -0.0037105600000000, -0.0057894100000000, 0.0042450100000000 ] - [ 0.0005526400000000, 0.0008672300000000, -0.0009208500000000 ] - [ 0.0004589500000000, -0.0006856500000000, -0.0011657300000000 ] - [ -0.0036713300000000, -0.0018617900000000, -0.0028380900000000 ] - [ 0.0018617900000000, 0.0036713300000000, -0.0028380900000000 ] - [ 0.0007324200000000, -0.0015021600000000, 0.0055002200000000 ] - [ 0.0025241300000000, -0.0025241300000000, -0.0119140800000000 ] - [ -0.0592060900000000, 0.0592060900000000, 0.1197805200000000 ] - [ 0.0032399800000000, -0.0037987200000000, -0.0011370700000000 ] - [ 0.0037987200000000, -0.0032399800000000, -0.0011370700000000 ] - [ 0.0037100400000000, 0.0032299800000000, 0.0043347600000000 ] - [ 0.0025185800000000, -0.0025185800000000, 0.0127265000000000 ] - [ 0.0007810800000000, 0.0000095000000000, 0.0002488000000000 ] - [ -0.0004837400000000, -0.0006547500000000, -0.0013303100000000 ] - [ -0.0004998200000000, -0.0010910300000000, 0.0007846700000000 ] - [ -0.0000095000000000, -0.0007810800000000, 0.0002488000000000 ] - [ -0.0022988600000000, 0.0057020900000000, -0.0042555900000000 ] - [ 0.0001055600000000, 0.0009788400000000, -0.0008670800000000 ] - [ -0.0004119100000000, -0.0003322600000000, -0.0013182300000000 ] - [ -0.0064725800000000, 0.0064725800000000, -0.0004031000000000 ] - [ 0.0007566700000000, 0.0009740600000000, -0.0024079900000000 ] - [ 0.0019998000000000, 0.0000372300000000, 0.0015965400000000 ] - [ -0.0001833600000000, -0.0003961500000000, 0.0000808600000000 ] - [ 0.0003961500000000, 0.0001833600000000, 0.0000808600000000 ] - [ -0.0008672300000000, -0.0005526400000000, -0.0009208500000000 ] - [ 0.0057894100000000, 0.0037105600000000, 0.0042450100000000 ] - [ 0.0015021600000000, -0.0007324200000000, 0.0055002200000000 ] - [ -0.0002917300000000, 0.0001330300000000, -0.0001920200000000 ] - [ -0.0001330300000000, 0.0002917300000000, -0.0001920200000000 ] - [ 0.0006856500000000, -0.0004589500000000, -0.0011657300000000 ] - [ 0.0004303200000000, -0.0004303200000000, -0.0003747300000000 ] - [ 0.0002702000000000, -0.0002702000000000, -0.0008722600000000 ] - [ 0.0004142800000000, 0.0001736000000000, -0.0000626000000000 ] - [ -0.0001736000000000, -0.0004142800000000, -0.0000626000000000 ] - [ 0.0003322600000000, 0.0004119100000000, -0.0013182300000000 ] - [ 0.0001621900000000, -0.0001621900000000, -0.0016414000000000 ] - [ 0.0018783900000000, 0.0019713500000000, -0.0012597300000000 ] - [ 0.0010910300000000, 0.0004998200000000, 0.0007846700000000 ] - [ 0.0006547500000000, 0.0004837400000000, -0.0013303100000000 ] - [ -0.0019713500000000, -0.0018783900000000, -0.0012597300000000 ] - [ -0.0009788400000000, -0.0001055600000000, -0.0008670800000000 ] - [ -0.0057020900000000, 0.0022988600000000, -0.0042555900000000 ] - [ -0.0032299800000000, -0.0037100400000000, 0.0043347600000000 ] - [ 0.0021930700000000, 0.0007998300000000, 0.0005825300000000 ] - [ -0.0000435800000000, -0.0021065600000000, 0.0024340200000000 ] - [ 0.0004598100000000, -0.0004598100000000, 0.0014790200000000 ] - [ -0.0013806800000000, 0.0013806800000000, -0.0007526700000000 ] - [ -0.0026108000000000, -0.0009849100000000, -0.0010942300000000 ] - [ -0.0014932800000000, 0.0008154300000000, -0.0022114700000000 ] - [ 0.0503564200000000, -0.0503564200000000, -0.0854646100000000 ] - [ 0.0035771200000000, -0.0035771200000000, 0.0048554500000000 ] - [ 0.0009849100000000, 0.0026108000000000, -0.0010942300000000 ] - [ -0.0008154300000000, 0.0014932800000000, -0.0022114700000000 ] - [ 0.0021065600000000, 0.0000435800000000, 0.0024340200000000 ] - [ -0.0007998300000000, -0.0021930700000000, 0.0005825300000000 ] - [ 0.0030750300000000, -0.0030750300000000, -0.0108812800000000 ] - [ -0.0036792200000000, 0.0036792200000000, 0.0045392200000000 ] - [ -0.0003567000000000, -0.0007564000000000, 0.0028134100000000 ] - [ -0.0000387900000000, 0.0015451500000000, 0.0011833200000000 ] - [ -0.0002426400000000, 0.0002426400000000, 0.0004441500000000 ] - [ 0.0018092700000000, -0.0018092700000000, -0.0008399600000000 ] - [ 0.0007564000000000, 0.0003567000000000, 0.0028134100000000 ] - [ -0.0015451500000000, 0.0000387900000000, 0.0011833200000000 ] - [ 0.0004075300000000, 0.0014092600000000, 0.0021725500000000 ] - [ -0.0001048600000000, -0.0005478900000000, 0.0023338500000000 ] - [ 0.0104949900000000, 0.0060898200000000, -0.0179577200000000 ] - [ 0.0019964700000000, 0.0001672500000000, -0.0041374400000000 ] - [ -0.0001640700000000, -0.0000247300000000, 0.0012622900000000 ] - [ -0.0014092600000000, -0.0004075300000000, 0.0021725500000000 ] - [ -0.0005485700000000, 0.0005894200000000, -0.0023066900000000 ] - [ -0.0001672500000000, -0.0019964700000000, -0.0041374400000000 ] - [ 0.0000247300000000, 0.0001640700000000, 0.0012622900000000 ] - [ 0.0005478900000000, 0.0001048600000000, 0.0023338500000000 ] - [ -0.0060898200000000, -0.0104949900000000, -0.0179577200000000 ] - [ -0.0005894200000000, 0.0005485700000000, -0.0023066900000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0016737700000000, -0.0004443700000000, -0.0010244100000000 ] - [ -0.0034266600000000, -0.0003493200000000, 0.0003493200000000 ] - [ 0.0011895300000000, 0.0006965600000000, 0.0004148900000000 ] - [ -0.0010034600000000, 0.0004542400000000, 0.0002326300000000 ] - [ 0.0020715800000000, -0.0013146700000000, -0.0030287900000000 ] - [ 0.0581893100000000, 0.0392919800000000, 0.0185317400000000 ] - [ 0.0018644000000000, -0.0004077000000000, -0.0013070000000000 ] - [ -0.0020276400000000, -0.0003969700000000, -0.0011351200000000 ] - [ -0.0010228300000000, 0.0008316100000000, -0.0008316100000000 ] - [ 0.0031598600000000, -0.0003825800000000, 0.0027105100000000 ] - [ 0.0018644000000000, 0.0013070000000000, 0.0004077000000000 ] - [ 0.0011895300000000, -0.0004148900000000, -0.0006965600000000 ] - [ 0.0003768600000000, -0.0054552800000000, -0.0021862700000000 ] - [ 0.0007603100000000, 0.0015664900000000, -0.0015664900000000 ] - [ 0.0020774300000000, 0.0000307700000000, -0.0004150000000000 ] - [ -0.0031852700000000, 0.0031455400000000, 0.0101214600000000 ] - [ -0.0047215000000000, -0.0012024400000000, -0.0007841100000000 ] - [ -0.0029248900000000, 0.0013905600000000, 0.0019115100000000 ] - [ 0.0003768600000000, 0.0021862700000000, 0.0054552800000000 ] - [ 0.0109158000000000, 0.0058037800000000, -0.0058037800000000 ] - [ -0.0024486900000000, 0.0017219200000000, -0.0009176100000000 ] - [ 0.0003826400000000, -0.0018505700000000, -0.0037054600000000 ] - [ -0.0031852700000000, -0.0101214600000000, -0.0031455400000000 ] - [ -0.0006193000000000, 0.0007568200000000, -0.0063700900000000 ] - [ 0.0031598600000000, -0.0027105100000000, 0.0003825800000000 ] - [ -0.0014524700000000, 0.0038931200000000, -0.0038931200000000 ] - [ -0.0052756800000000, -0.0004311900000000, -0.0010347900000000 ] - [ 0.0581893100000000, -0.0185317400000000, -0.0392919800000000 ] - [ -0.0020276400000000, 0.0011351200000000, 0.0003969700000000 ] - [ -0.0010034600000000, -0.0002326300000000, -0.0004542400000000 ] - [ -0.0040490800000000, -0.0032198100000000, -0.0016701100000000 ] - [ 0.0020715800000000, 0.0030287900000000, 0.0013146700000000 ] - [ 0.0313210200000000, -0.0103543600000000, 0.0103543600000000 ] - [ -0.0016737700000000, 0.0010244100000000, 0.0004443700000000 ] - [ -0.0040490800000000, 0.0016701100000000, 0.0032198100000000 ] - [ -0.0052756800000000, 0.0010347900000000, 0.0004311900000000 ] - [ -0.0018506000000000, -0.0016681900000000, -0.0020936300000000 ] - [ -0.0045343500000000, 0.0009701400000000, -0.0009701400000000 ] - [ -0.0047215000000000, 0.0007841100000000, 0.0012024400000000 ] - [ -0.0006602200000000, 0.0004789400000000, -0.0001553000000000 ] - [ 0.0020774300000000, 0.0004150000000000, -0.0000307700000000 ] - [ 0.0003826400000000, 0.0037054600000000, 0.0018505700000000 ] - [ -0.0018506000000000, 0.0020936300000000, 0.0016681900000000 ] - [ -0.0014652100000000, 0.0000334100000000, -0.0000334100000000 ] - [ -0.0006193000000000, 0.0063700900000000, -0.0007568200000000 ] - [ -0.0029248900000000, -0.0019115100000000, -0.0013905600000000 ] - [ -0.0006602200000000, 0.0001553000000000, -0.0004789400000000 ] - [ -0.0024486900000000, 0.0009176100000000, -0.0017219200000000 ] - [ -0.1819726700000000, -0.0036150700000000, 0.0036150700000000 ] - [ -0.0054088000000000, 0.0031116500000000, 0.0011593800000000 ] - [ 0.0039891900000000, 0.0020494500000000, -0.0001650700000000 ] - [ 0.0080124400000000, 0.0011547300000000, -0.0011547300000000 ] - [ 0.0088368800000000, 0.0038613000000000, -0.0103578300000000 ] - [ -0.0000152300000000, -0.0008579400000000, -0.0007609800000000 ] - [ 0.0145896100000000, 0.0150505900000000, 0.0008224400000000 ] - [ 0.0002376100000000, 0.0011901000000000, 0.0008308500000000 ] - [ 0.0021164500000000, -0.0004582100000000, 0.0004582100000000 ] - [ -0.0075873200000000, -0.0046975300000000, 0.0046975300000000 ] - [ 0.0019566100000000, -0.0007453500000000, 0.0007453500000000 ] - [ 0.0039891900000000, 0.0001650700000000, -0.0020494500000000 ] - [ -0.0054088000000000, -0.0011593800000000, -0.0031116500000000 ] - [ -0.0033448900000000, -0.0020530400000000, 0.0020530400000000 ] - [ 0.0002376100000000, -0.0008308500000000, -0.0011901000000000 ] - [ 0.0145896100000000, -0.0008224400000000, -0.0150505900000000 ] - [ -0.0000152300000000, 0.0007609800000000, 0.0008579400000000 ] - [ 0.0088368800000000, 0.0103578300000000, -0.0038613000000000 ] - [ -0.0027259700000000, -0.0126990700000000, 0.0126990700000000 ] - [ 0.0024498800000000, -0.0007872400000000, 0.0007872400000000 ] - [ 0.0005755000000000, -0.0014665800000000, -0.0002000900000000 ] - [ -0.0150549900000000, -0.0032236400000000, -0.0013554200000000 ] - [ -0.0150549900000000, 0.0013554200000000, 0.0032236400000000 ] - [ 0.0110826000000000, -0.0013651100000000, 0.0137479300000000 ] - [ 0.0110539100000000, -0.0000743100000000, 0.0124414400000000 ] - [ 0.0013285800000000, -0.0013827200000000, 0.0009569100000000 ] - [ 0.0110539100000000, -0.0124414400000000, 0.0000743100000000 ] - [ 0.0049135600000000, -0.0004322000000000, 0.0009335800000000 ] - [ 0.0049135600000000, -0.0009335800000000, 0.0004322000000000 ] - [ 0.0013285800000000, -0.0009569100000000, 0.0013827200000000 ] - [ 0.0005755000000000, 0.0002000900000000, 0.0014665800000000 ] - [ 0.0110826000000000, -0.0137479300000000, 0.0013651100000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0016995500000000, 0.0004167900000000, 0.0010212700000000 ] - [ 0.0034180000000000, 0.0003782800000000, -0.0003782800000000 ] - [ -0.0012148900000000, -0.0006949400000000, -0.0004393600000000 ] - [ 0.0009801800000000, -0.0004519900000000, -0.0002116400000000 ] - [ -0.0020685500000000, 0.0013307400000000, 0.0030368400000000 ] - [ -0.0564467600000000, -0.0372145700000000, -0.0172190800000000 ] - [ -0.0018476500000000, 0.0004255200000000, 0.0013067500000000 ] - [ 0.0020281500000000, 0.0003702700000000, 0.0011104300000000 ] - [ 0.0010281900000000, -0.0008503500000000, 0.0008503500000000 ] - [ -0.0031531000000000, 0.0003825500000000, -0.0027126600000000 ] - [ -0.0018476500000000, -0.0013067500000000, -0.0004255200000000 ] - [ -0.0012148900000000, 0.0004393600000000, 0.0006949400000000 ] - [ -0.0003855200000000, 0.0055023500000000, 0.0021985500000000 ] - [ -0.0007593600000000, -0.0015638300000000, 0.0015638300000000 ] - [ -0.0020787300000000, -0.0000355600000000, 0.0004105100000000 ] - [ 0.0031698200000000, -0.0031554900000000, -0.0101695100000000 ] - [ 0.0047680900000000, 0.0011783700000000, 0.0007979700000000 ] - [ 0.0029257800000000, -0.0013942100000000, -0.0019203000000000 ] - [ -0.0003855200000000, -0.0021985500000000, -0.0055023500000000 ] - [ -0.0107253400000000, -0.0058218800000000, 0.0058218800000000 ] - [ 0.0024480300000000, -0.0017149100000000, 0.0009146600000000 ] - [ -0.0003797000000000, 0.0018466500000000, 0.0037039500000000 ] - [ 0.0031698200000000, 0.0101695100000000, 0.0031554900000000 ] - [ 0.0005952700000000, -0.0007616200000000, 0.0063105300000000 ] - [ -0.0031531000000000, 0.0027126600000000, -0.0003825500000000 ] - [ 0.0014495300000000, -0.0038596900000000, 0.0038596900000000 ] - [ 0.0052759400000000, 0.0004228900000000, 0.0010063400000000 ] - [ -0.0564467600000000, 0.0172190800000000, 0.0372145700000000 ] - [ 0.0020281500000000, -0.0011104300000000, -0.0003702700000000 ] - [ 0.0009801800000000, 0.0002116400000000, 0.0004519900000000 ] - [ 0.0040829100000000, 0.0032514900000000, 0.0016756400000000 ] - [ -0.0020685500000000, -0.0030368400000000, -0.0013307400000000 ] - [ -0.0315762200000000, 0.0110373100000000, -0.0110373100000000 ] - [ 0.0016995500000000, -0.0010212700000000, -0.0004167900000000 ] - [ 0.0040829100000000, -0.0016756400000000, -0.0032514900000000 ] - [ 0.0052759400000000, -0.0010063400000000, -0.0004228900000000 ] - [ 0.0018528800000000, 0.0016667700000000, 0.0021002300000000 ] - [ 0.0045324600000000, -0.0009848000000000, 0.0009848000000000 ] - [ 0.0047680900000000, -0.0007979700000000, -0.0011783700000000 ] - [ 0.0006639700000000, -0.0004726100000000, 0.0001555200000000 ] - [ -0.0020787300000000, -0.0004105100000000, 0.0000355600000000 ] - [ -0.0003797000000000, -0.0037039500000000, -0.0018466500000000 ] - [ 0.0018528800000000, -0.0021002300000000, -0.0016667700000000 ] - [ 0.0014668600000000, -0.0000285100000000, 0.0000285100000000 ] - [ 0.0005952700000000, -0.0063105300000000, 0.0007616200000000 ] - [ 0.0029257800000000, 0.0019203000000000, 0.0013942100000000 ] - [ 0.0006639700000000, -0.0001555200000000, 0.0004726100000000 ] - [ 0.0024480300000000, -0.0009146600000000, 0.0017149100000000 ] - [ 0.1786094300000000, 0.0021739200000000, -0.0021739200000000 ] - [ 0.0053892400000000, -0.0031332800000000, -0.0011656600000000 ] - [ -0.0040195100000000, -0.0020257700000000, 0.0001969200000000 ] - [ -0.0080089500000000, -0.0011700700000000, 0.0011700700000000 ] - [ -0.0088886400000000, -0.0038965600000000, 0.0104556500000000 ] - [ 0.0000154800000000, 0.0008662100000000, 0.0007615600000000 ] - [ -0.0146124800000000, -0.0150264700000000, -0.0008059000000000 ] - [ -0.0002407500000000, -0.0011895300000000, -0.0008170600000000 ] - [ -0.0021151600000000, 0.0004493800000000, -0.0004493800000000 ] - [ 0.0075360700000000, 0.0046900200000000, -0.0046900200000000 ] - [ -0.0019313800000000, 0.0007678300000000, -0.0007678300000000 ] - [ -0.0040195100000000, -0.0001969200000000, 0.0020257700000000 ] - [ 0.0053892400000000, 0.0011656600000000, 0.0031332800000000 ] - [ 0.0033682500000000, 0.0020232900000000, -0.0020232900000000 ] - [ -0.0002407500000000, 0.0008170600000000, 0.0011895300000000 ] - [ -0.0146124800000000, 0.0008059000000000, 0.0150264700000000 ] - [ 0.0000154800000000, -0.0007615600000000, -0.0008662100000000 ] - [ -0.0088886400000000, -0.0104556500000000, 0.0038965600000000 ] - [ 0.0026918100000000, 0.0126164400000000, -0.0126164400000000 ] - [ -0.0024649400000000, 0.0007912000000000, -0.0007912000000000 ] - [ -0.0005790200000000, 0.0014708100000000, 0.0002112400000000 ] - [ 0.0151020200000000, 0.0032467100000000, 0.0013689700000000 ] - [ 0.0151020200000000, -0.0013689700000000, -0.0032467100000000 ] - [ -0.0110343000000000, 0.0014095600000000, -0.0136452300000000 ] - [ -0.0110607100000000, 0.0001507700000000, -0.0125291600000000 ] - [ -0.0013181400000000, 0.0013795800000000, -0.0009353000000000 ] - [ -0.0110607100000000, 0.0125291600000000, -0.0001507700000000 ] - [ -0.0049285000000000, 0.0004409800000000, -0.0009326100000000 ] - [ -0.0049285000000000, 0.0009326100000000, -0.0004409800000000 ] - [ -0.0013181400000000, 0.0009353000000000, -0.0013795800000000 ] - [ -0.0005790200000000, -0.0002112400000000, -0.0014708100000000 ] - [ -0.0110343000000000, 0.0136452300000000, -0.0014095600000000 ]- atom: 53 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0049933600000000, 0.0013874800000000, 0.0016144700000000 ] - [ -0.0038574200000000, -0.0038973300000000, 0.0011245500000000 ] - [ -0.0006215000000000, 0.0001669900000000, -0.0005514800000000 ] - [ 0.0010761000000000, 0.0026664400000000, 0.0005991400000000 ] - [ -0.0038731700000000, 0.0039341100000000, 0.0011327500000000 ] - [ -0.0050163500000000, -0.0014172600000000, 0.0016290700000000 ] - [ 0.0024010400000000, 0.0041243800000000, -0.0032284400000000 ] - [ 0.0000708500000000, 0.0009831000000000, 0.0033617200000000 ] - [ -0.0010524000000000, -0.0005832500000000, 0.0007398500000000 ] - [ 0.0093416100000000, 0.0082177800000000, -0.0039133500000000 ] - [ 0.0011028300000000, -0.0026564100000000, 0.0005766400000000 ] - [ -0.0015985300000000, -0.0008070100000000, -0.0013603200000000 ] - [ -0.0038637700000000, -0.0011237300000000, 0.0026168900000000 ] - [ -0.0011753400000000, 0.0010241900000000, -0.0000977100000000 ] - [ 0.0038729200000000, -0.0035910400000000, -0.0012991300000000 ] - [ 0.0523473100000000, 0.0501517700000000, -0.0343686800000000 ] - [ -0.0062152300000000, 0.0005397800000000, -0.0014808200000000 ] - [ 0.0513826300000000, -0.0483021400000000, -0.0328341000000000 ] - [ -0.0034943600000000, 0.0018022700000000, -0.0018636800000000 ] - [ -0.0028169900000000, 0.0007737500000000, 0.0001490300000000 ] - [ -0.0028204000000000, -0.0007604800000000, 0.0001524500000000 ] - [ -0.0062253700000000, -0.0005505000000000, -0.0014939000000000 ] - [ 0.0027524400000000, 0.0009646800000000, 0.0003557300000000 ] - [ 0.0022219000000000, -0.0021376100000000, -0.0024970600000000 ] - [ 0.0011323800000000, -0.0008455600000000, -0.0003094000000000 ] - [ 0.0015703300000000, -0.0000117000000000, 0.0004389100000000 ] - [ 0.0085298200000000, -0.0078373800000000, -0.0046742700000000 ] - [ -0.0044328200000000, 0.0005078400000000, 0.0037603500000000 ] - [ 0.0015651500000000, 0.0000387700000000, 0.0004626900000000 ] - [ 0.0011070600000000, 0.0008218800000000, -0.0003079300000000 ] - [ -0.0015777800000000, 0.0008266700000000, -0.0013622300000000 ] - [ -0.0010498600000000, 0.0005575500000000, 0.0007118900000000 ] - [ 0.0000745600000000, -0.0010169500000000, 0.0033796600000000 ] - [ -0.0005982600000000, -0.0001679500000000, -0.0005275600000000 ] - [ -0.0044069400000000, -0.0005071800000000, 0.0037321900000000 ] - [ 0.0023807500000000, -0.0040943600000000, -0.0032168800000000 ] - [ 0.0027476700000000, -0.0009570600000000, 0.0003513600000000 ] - [ 0.0022250800000000, 0.0021261500000000, -0.0024912800000000 ] - [ -0.0034926500000000, -0.0018165500000000, -0.0018589000000000 ] - [ -0.0010101200000000, -0.0002408100000000, -0.0003036600000000 ] - [ 0.0008108500000000, 0.0007861300000000, -0.0000391200000000 ] - [ -0.0010122700000000, 0.0002458200000000, -0.0003003100000000 ] - [ 0.0038570300000000, 0.0035829800000000, -0.0012991400000000 ] - [ 0.0010950700000000, 0.0008963000000000, -0.0005985500000000 ] - [ 0.0010927200000000, -0.0008957900000000, -0.0005975000000000 ] - [ 0.0008071800000000, -0.0007855900000000, -0.0000406600000000 ] - [ -0.0038548300000000, 0.0011206400000000, 0.0026067800000000 ] - [ -0.0011856900000000, -0.0010262200000000, -0.0001067000000000 ] - [ 0.0088828500000000, -0.0046777500000000, -0.0104457700000000 ] - [ 0.0146357400000000, -0.0126614500000000, 0.0150882400000000 ] - [ 0.0088423200000000, 0.0047093700000000, -0.0103682000000000 ] - [ 0.0145659200000000, 0.0126542400000000, 0.0149894600000000 ] - [ -0.1576218400000000, -0.0023545100000000, 0.0715438100000000 ] - [ -0.0043145900000000, 0.0000008800000000, -0.0000006100000000 ] - [ 0.0056032800000000, -0.0003313100000000, 0.0002499000000000 ] - [ 0.0056000700000000, 0.0003372700000000, 0.0002636400000000 ] - [ 0.0010071800000000, 0.0040104700000000, -0.0019355300000000 ] - [ 0.0009857600000000, -0.0040322000000000, -0.0019420000000000 ] - [ 0.0002544500000000, -0.0007776100000000, -0.0012030600000000 ] - [ -0.0000261100000000, -0.0004669400000000, 0.0007472000000000 ] - [ 0.0002250800000000, 0.0008013200000000, -0.0011762000000000 ] - [ -0.0000048600000000, 0.0004411500000000, 0.0007741500000000 ] - [ 0.0012182500000000, -0.0000033700000000, 0.0002306900000000 ] - [ 0.0063802200000000, 0.0000082300000000, 0.0000003400000000 ] - [ -0.0041666700000000, -0.0019407300000000, 0.0004733800000000 ] - [ -0.0041653200000000, 0.0019358900000000, 0.0004899000000000 ] - [ 0.0002445700000000, 0.0028781500000000, -0.0003335000000000 ] - [ 0.0002339000000000, -0.0028764300000000, -0.0003337500000000 ] - [ 0.0037212600000000, -0.0006077100000000, 0.0002791200000000 ] - [ 0.0001491900000000, -0.0019010500000000, 0.0009334900000000 ] - [ 0.0181952900000000, 0.0197419200000000, -0.0003907800000000 ] - [ 0.0083812800000000, -0.0000000900000000, -0.0015774200000000 ] - [ -0.0056321400000000, 0.0000041200000000, 0.0019734400000000 ] - [ -0.0157492000000000, 0.0006575700000000, -0.0028207900000000 ] - [ -0.0157073000000000, -0.0006918500000000, -0.0027624800000000 ] - [ 0.0181198500000000, -0.0195739400000000, -0.0003521000000000 ] - [ 0.0001445400000000, 0.0018977700000000, 0.0009328700000000 ] - [ -0.0014927700000000, -0.0000024800000000, -0.0001039500000000 ] - [ 0.0024505900000000, 0.0000036000000000, 0.0000306800000000 ] - [ 0.0037193200000000, 0.0005999000000000, 0.0002724800000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0012873400000000, 0.0021286900000000, -0.0011506200000000 ] - [ -0.0006543800000000, 0.0011706300000000, -0.0008178700000000 ] - [ -0.0004049300000000, -0.0005223800000000, -0.0004049300000000 ] - [ 0.0011227100000000, -0.0015370200000000, -0.0011227100000000 ] - [ 0.0006543800000000, 0.0011706300000000, 0.0008178700000000 ] - [ -0.0012873400000000, 0.0021286900000000, 0.0011506200000000 ] - [ 0.0008178700000000, 0.0011706300000000, 0.0006543800000000 ] - [ 0.0011506200000000, 0.0021286900000000, -0.0012873400000000 ] - [ -0.0006706700000000, -0.0016793800000000, 0.0013654900000000 ] - [ 0.0115023000000000, 0.0283507100000000, 0.0115023000000000 ] - [ -0.0011227100000000, -0.0015370200000000, 0.0011227100000000 ] - [ -0.0001730600000000, -0.0010919800000000, -0.0007283400000000 ] - [ -0.0010441500000000, -0.0009213000000000, 0.0009888700000000 ] - [ 0.0015346900000000, -0.0011564100000000, 0.0010674900000000 ] - [ -0.0013080200000000, -0.0048808600000000, -0.0013080200000000 ] - [ 0.0490293000000000, 0.0855748000000000, -0.0490293000000000 ] - [ 0.0004148400000000, 0.0005511500000000, 0.0008178200000000 ] - [ -0.0490293000000000, 0.0855748000000000, 0.0490293000000000 ] - [ 0.0000098500000000, 0.0008263500000000, 0.0000098500000000 ] - [ 0.0007456700000000, 0.0008434100000000, -0.0006612800000000 ] - [ -0.0007456700000000, 0.0008434100000000, 0.0006612800000000 ] - [ -0.0004148400000000, 0.0005511500000000, -0.0008178200000000 ] - [ 0.0006612800000000, 0.0008434100000000, -0.0007456700000000 ] - [ -0.0008178200000000, 0.0005511500000000, -0.0004148400000000 ] - [ 0.0013654900000000, -0.0016793800000000, -0.0006706700000000 ] - [ -0.0007283400000000, -0.0010919800000000, -0.0001730600000000 ] - [ -0.0115023000000000, 0.0283507100000000, -0.0115023000000000 ] - [ -0.0004167300000000, 0.0007020000000000, 0.0004167300000000 ] - [ 0.0007283400000000, -0.0010919800000000, 0.0001730600000000 ] - [ -0.0013654900000000, -0.0016793800000000, 0.0006706700000000 ] - [ 0.0001730600000000, -0.0010919800000000, 0.0007283400000000 ] - [ 0.0006706700000000, -0.0016793800000000, -0.0013654900000000 ] - [ -0.0011506200000000, 0.0021286900000000, 0.0012873400000000 ] - [ 0.0004049300000000, -0.0005223800000000, 0.0004049300000000 ] - [ 0.0004167300000000, 0.0007020000000000, -0.0004167300000000 ] - [ -0.0008178700000000, 0.0011706300000000, -0.0006543800000000 ] - [ -0.0006612800000000, 0.0008434100000000, 0.0007456700000000 ] - [ 0.0008178200000000, 0.0005511500000000, 0.0004148400000000 ] - [ -0.0000098500000000, 0.0008263500000000, -0.0000098500000000 ] - [ -0.0002057500000000, -0.0004446000000000, 0.0002057500000000 ] - [ 0.0010674900000000, -0.0011564100000000, 0.0015346900000000 ] - [ 0.0002057500000000, -0.0004446000000000, -0.0002057500000000 ] - [ 0.0013080200000000, -0.0048808600000000, 0.0013080200000000 ] - [ 0.0009888700000000, -0.0009213000000000, -0.0010441500000000 ] - [ -0.0009888700000000, -0.0009213000000000, 0.0010441500000000 ] - [ -0.0010674900000000, -0.0011564100000000, -0.0015346900000000 ] - [ 0.0010441500000000, -0.0009213000000000, -0.0009888700000000 ] - [ -0.0015346900000000, -0.0011564100000000, -0.0010674900000000 ] - [ 0.0038621000000000, -0.0075275200000000, -0.0038621000000000 ] - [ -0.0008396600000000, -0.0026818800000000, -0.0008396600000000 ] - [ -0.0038621000000000, -0.0075275200000000, 0.0038621000000000 ] - [ 0.0008396600000000, -0.0026818800000000, 0.0008396600000000 ] - [ 0.0000000000000000, -0.2470366500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0055819400000000, 0.0000000000000000 ] - [ 0.0002601400000000, 0.0002317400000000, -0.0000031000000000 ] - [ -0.0002601400000000, 0.0002317400000000, 0.0000031000000000 ] - [ 0.0042888100000000, 0.0010183300000000, -0.0004860600000000 ] - [ -0.0042888100000000, 0.0010183300000000, 0.0004860600000000 ] - [ -0.0008118500000000, 0.0024639300000000, 0.0008118500000000 ] - [ -0.0008797200000000, 0.0020993100000000, -0.0008797200000000 ] - [ 0.0008118500000000, 0.0024639300000000, -0.0008118500000000 ] - [ 0.0008797200000000, 0.0020993100000000, 0.0008797200000000 ] - [ 0.0000000000000000, 0.0003626400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006634900000000, 0.0000000000000000 ] - [ 0.0004860600000000, 0.0010183300000000, -0.0042888100000000 ] - [ -0.0004860600000000, 0.0010183300000000, 0.0042888100000000 ] - [ 0.0000031000000000, 0.0002317400000000, -0.0002601400000000 ] - [ -0.0000031000000000, 0.0002317400000000, 0.0002601400000000 ] - [ -0.0000382400000000, -0.0001467100000000, -0.0012509900000000 ] - [ -0.0012509900000000, -0.0001467100000000, -0.0000382400000000 ] - [ 0.0142023300000000, 0.0081527700000000, 0.0035007000000000 ] - [ 0.0000000000000000, -0.0022359300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0022359300000000, 0.0000000000000000 ] - [ 0.0035007000000000, 0.0081527700000000, 0.0142023300000000 ] - [ -0.0035007000000000, 0.0081527700000000, -0.0142023300000000 ] - [ -0.0142023300000000, 0.0081527700000000, -0.0035007000000000 ] - [ 0.0012509900000000, -0.0001467100000000, 0.0000382400000000 ] - [ 0.0000000000000000, 0.0024890100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0024890100000000, 0.0000000000000000 ] - [ 0.0000382400000000, -0.0001467100000000, 0.0012509900000000 ]- atom: 53 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012715700000000, -0.0021652700000000, 0.0011536500000000 ] - [ 0.0006514300000000, -0.0011731200000000, 0.0008079400000000 ] - [ 0.0003755600000000, 0.0005211100000000, 0.0003755600000000 ] - [ -0.0011347900000000, 0.0015569700000000, 0.0011347900000000 ] - [ -0.0006514300000000, -0.0011731200000000, -0.0008079400000000 ] - [ 0.0012715700000000, -0.0021652700000000, -0.0011536500000000 ] - [ -0.0008079400000000, -0.0011731200000000, -0.0006514300000000 ] - [ -0.0011536500000000, -0.0021652700000000, 0.0012715700000000 ] - [ 0.0006807700000000, 0.0016630800000000, -0.0013482900000000 ] - [ -0.0112178300000000, -0.0283410600000000, -0.0112178300000000 ] - [ 0.0011347900000000, 0.0015569700000000, -0.0011347900000000 ] - [ 0.0001442800000000, 0.0011300400000000, 0.0007310600000000 ] - [ 0.0010428200000000, 0.0009307300000000, -0.0009863100000000 ] - [ -0.0015388800000000, 0.0011540500000000, -0.0010686600000000 ] - [ 0.0012841300000000, 0.0048447600000000, 0.0012841300000000 ] - [ -0.0466569600000000, -0.0834309800000000, 0.0466569600000000 ] - [ -0.0004335300000000, -0.0005456800000000, -0.0008153200000000 ] - [ 0.0466569600000000, -0.0834309800000000, -0.0466569600000000 ] - [ -0.0000024400000000, -0.0008504100000000, -0.0000024400000000 ] - [ -0.0007636900000000, -0.0008535900000000, 0.0006586900000000 ] - [ 0.0007636900000000, -0.0008535900000000, -0.0006586900000000 ] - [ 0.0004335300000000, -0.0005456800000000, 0.0008153200000000 ] - [ -0.0006586900000000, -0.0008535900000000, 0.0007636900000000 ] - [ 0.0008153200000000, -0.0005456800000000, 0.0004335300000000 ] - [ -0.0013482900000000, 0.0016630800000000, 0.0006807700000000 ] - [ 0.0007310600000000, 0.0011300400000000, 0.0001442800000000 ] - [ 0.0112178300000000, -0.0283410600000000, 0.0112178300000000 ] - [ 0.0003892900000000, -0.0007089500000000, -0.0003892900000000 ] - [ -0.0007310600000000, 0.0011300400000000, -0.0001442800000000 ] - [ 0.0013482900000000, 0.0016630800000000, -0.0006807700000000 ] - [ -0.0001442800000000, 0.0011300400000000, -0.0007310600000000 ] - [ -0.0006807700000000, 0.0016630800000000, 0.0013482900000000 ] - [ 0.0011536500000000, -0.0021652700000000, -0.0012715700000000 ] - [ -0.0003755600000000, 0.0005211100000000, -0.0003755600000000 ] - [ -0.0003892900000000, -0.0007089500000000, 0.0003892900000000 ] - [ 0.0008079400000000, -0.0011731200000000, 0.0006514300000000 ] - [ 0.0006586900000000, -0.0008535900000000, -0.0007636900000000 ] - [ -0.0008153200000000, -0.0005456800000000, -0.0004335300000000 ] - [ 0.0000024400000000, -0.0008504100000000, 0.0000024400000000 ] - [ 0.0002075800000000, 0.0004408800000000, -0.0002075800000000 ] - [ -0.0010686600000000, 0.0011540500000000, -0.0015388800000000 ] - [ -0.0002075800000000, 0.0004408800000000, 0.0002075800000000 ] - [ -0.0012841300000000, 0.0048447600000000, -0.0012841300000000 ] - [ -0.0009863100000000, 0.0009307300000000, 0.0010428200000000 ] - [ 0.0009863100000000, 0.0009307300000000, -0.0010428200000000 ] - [ 0.0010686600000000, 0.0011540500000000, 0.0015388800000000 ] - [ -0.0010428200000000, 0.0009307300000000, 0.0009863100000000 ] - [ 0.0015388800000000, 0.0011540500000000, 0.0010686600000000 ] - [ -0.0038955900000000, 0.0075963600000000, 0.0038955900000000 ] - [ 0.0007880600000000, 0.0027358200000000, 0.0007880600000000 ] - [ 0.0038955900000000, 0.0075963600000000, -0.0038955900000000 ] - [ -0.0007880600000000, 0.0027358200000000, -0.0007880600000000 ] - [ 0.0000000000000000, 0.2425325100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0055365200000000, 0.0000000000000000 ] - [ -0.0002538400000000, -0.0002467800000000, -0.0000009300000000 ] - [ 0.0002538400000000, -0.0002467800000000, 0.0000009300000000 ] - [ -0.0042963200000000, -0.0009748300000000, 0.0004773100000000 ] - [ 0.0042963200000000, -0.0009748300000000, -0.0004773100000000 ] - [ 0.0008365300000000, -0.0024511400000000, -0.0008365300000000 ] - [ 0.0008433300000000, -0.0021330900000000, 0.0008433300000000 ] - [ -0.0008365300000000, -0.0024511400000000, 0.0008365300000000 ] - [ -0.0008433300000000, -0.0021330900000000, -0.0008433300000000 ] - [ 0.0000000000000000, -0.0003692200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006734400000000, 0.0000000000000000 ] - [ -0.0004773100000000, -0.0009748300000000, 0.0042963200000000 ] - [ 0.0004773100000000, -0.0009748300000000, -0.0042963200000000 ] - [ 0.0000009300000000, -0.0002467800000000, 0.0002538400000000 ] - [ -0.0000009300000000, -0.0002467800000000, -0.0002538400000000 ] - [ 0.0000307500000000, 0.0001606100000000, 0.0012614200000000 ] - [ 0.0012614200000000, 0.0001606100000000, 0.0000307500000000 ] - [ -0.0141011200000000, -0.0081687000000000, -0.0035269500000000 ] - [ 0.0000000000000000, 0.0022543800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0022543800000000, 0.0000000000000000 ] - [ -0.0035269500000000, -0.0081687000000000, -0.0141011200000000 ] - [ 0.0035269500000000, -0.0081687000000000, 0.0141011200000000 ] - [ 0.0141011200000000, -0.0081687000000000, 0.0035269500000000 ] - [ -0.0012614200000000, 0.0001606100000000, -0.0000307500000000 ] - [ 0.0000000000000000, -0.0025058600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0025058600000000, 0.0000000000000000 ] - [ -0.0000307500000000, 0.0001606100000000, -0.0012614200000000 ]- atom: 69 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0019628900000000, -0.0037165800000000, 0.0006542200000000 ] - [ 0.0011615700000000, -0.0028980900000000, 0.0045023800000000 ] - [ 0.0050996700000000, -0.0068417600000000, 0.0053446000000000 ] - [ -0.0039326400000000, 0.0017816100000000, 0.0023204000000000 ] - [ 0.0007572700000000, 0.0058071800000000, -0.0033877400000000 ] - [ 0.0011117100000000, 0.0006466200000000, 0.0002789700000000 ] - [ -0.0051112400000000, -0.0003156600000000, 0.0008263800000000 ] - [ -0.0019748400000000, -0.0030275000000000, -0.0021684100000000 ] - [ 0.0009999000000000, 0.0056216500000000, 0.0032676100000000 ] - [ -0.0039180700000000, 0.0017833600000000, -0.0022969600000000 ] - [ -0.0010719000000000, 0.0000362200000000, 0.0004961700000000 ] - [ 0.0019311000000000, -0.0036888400000000, -0.0006491400000000 ] - [ 0.0007163800000000, -0.0000273500000000, -0.0004047100000000 ] - [ 0.0178834300000000, 0.0100987500000000, 0.0145005500000000 ] - [ -0.0022926400000000, -0.0005458200000000, -0.0010495600000000 ] - [ -0.0010335100000000, -0.0001607200000000, -0.0002997500000000 ] - [ 0.0007234200000000, -0.0000347400000000, 0.0004124600000000 ] - [ -0.0023026200000000, -0.0005472300000000, 0.0010619800000000 ] - [ 0.0203681900000000, -0.0060649700000000, -0.0115191400000000 ] - [ 0.0041490700000000, 0.0019776500000000, -0.0037833300000000 ] - [ 0.0183086900000000, 0.0105078500000000, -0.0151665000000000 ] - [ 0.0027777100000000, 0.0011734900000000, -0.0005940000000000 ] - [ -0.0020922400000000, 0.0004209800000000, 0.0014053100000000 ] - [ -0.0023383100000000, 0.0006056000000000, 0.0009783200000000 ] - [ -0.0012253100000000, -0.0000320900000000, 0.0005076100000000 ] - [ -0.0019821200000000, -0.0030016100000000, 0.0021382900000000 ] - [ -0.0010918100000000, 0.0000362200000000, -0.0005178100000000 ] - [ 0.0009581700000000, 0.0018630000000000, 0.0012067900000000 ] - [ -0.0005497900000000, 0.0002369200000000, -0.0000022600000000 ] - [ -0.0051427800000000, -0.0003128700000000, -0.0008430500000000 ] - [ 0.0011369200000000, 0.0006693100000000, -0.0002769500000000 ] - [ 0.0011516300000000, -0.0029227900000000, -0.0045449100000000 ] - [ -0.0005518300000000, 0.0002168200000000, 0.0000226100000000 ] - [ 0.0009881700000000, 0.0018576000000000, -0.0011577000000000 ] - [ 0.0052943500000000, -0.0067243600000000, -0.0052812200000000 ] - [ -0.0012441400000000, -0.0000068100000000, -0.0005080000000000 ] - [ -0.0041523000000000, 0.0000292200000000, 0.0005409000000000 ] - [ -0.0012612300000000, 0.0002309500000000, -0.0005476600000000 ] - [ 0.0036059200000000, -0.0019964700000000, -0.0008519600000000 ] - [ 0.0207142800000000, -0.0064857700000000, 0.0120718000000000 ] - [ -0.0041496700000000, 0.0000324700000000, -0.0005496100000000 ] - [ 0.0035905200000000, -0.0019894100000000, 0.0008597500000000 ] - [ -0.0010350300000000, -0.0001634900000000, 0.0002994800000000 ] - [ -0.0023355300000000, 0.0006176000000000, -0.0009891900000000 ] - [ -0.0012644500000000, 0.0002330000000000, 0.0005436800000000 ] - [ -0.0020968900000000, 0.0004157800000000, -0.0014147500000000 ] - [ 0.0027773800000000, 0.0011768800000000, 0.0005962500000000 ] - [ 0.0041466700000000, 0.0019755900000000, 0.0037892800000000 ] - [ 0.0005935200000000, -0.0013723300000000, 0.0004228400000000 ] - [ 0.0110316700000000, -0.0136582900000000, -0.0032319600000000 ] - [ 0.0110602900000000, 0.0125431900000000, -0.0013552400000000 ] - [ 0.0013300800000000, 0.0014537600000000, -0.0009211300000000 ] - [ 0.0037215700000000, -0.0000392500000000, 0.0009293100000000 ] - [ 0.0037194000000000, -0.0000302600000000, -0.0009373500000000 ] - [ -0.0014915200000000, 0.0000308500000000, -0.0000057900000000 ] - [ -0.0056302700000000, 0.0015772700000000, 0.0000066200000000 ] - [ 0.0081867000000000, 0.0006989300000000, -0.0197288500000000 ] - [ 0.0081319600000000, 0.0006519100000000, 0.0195905500000000 ] - [ 0.0110796400000000, -0.0137371700000000, 0.0032385700000000 ] - [ 0.0005598800000000, -0.0013899200000000, -0.0004503200000000 ] - [ 0.0013153500000000, 0.0014837900000000, 0.0009449300000000 ] - [ 0.0110535100000000, 0.0124299300000000, 0.0013692300000000 ] - [ -0.0156990800000000, -0.0034968000000000, -0.0003926200000000 ] - [ -0.0157575600000000, -0.0035315600000000, 0.0003508900000000 ] - [ 0.0083847200000000, 0.0019734800000000, -0.0000047800000000 ] - [ 0.0024521800000000, 0.0001052400000000, 0.0000053100000000 ] - [ -0.0001468700000000, 0.0006040500000000, -0.0018942200000000 ] - [ -0.0001606400000000, 0.0006034000000000, 0.0019042200000000 ] - [ -0.1179378600000000, 0.0000004700000000, 0.0001917100000000 ] - [ 0.0095803700000000, 0.0008623900000000, -0.0126427600000000 ] - [ 0.0002090200000000, -0.0002414300000000, 0.0014266000000000 ] - [ -0.0110952900000000, 0.0017802400000000, -0.0008359600000000 ] - [ 0.0036408500000000, -0.0002467200000000, -0.0002323100000000 ] - [ 0.0041862400000000, -0.0004684300000000, -0.0000011900000000 ] - [ 0.0015239300000000, 0.0000004700000000, 0.0000000800000000 ] - [ 0.0002067800000000, -0.0002392400000000, -0.0014335700000000 ] - [ 0.0095963600000000, 0.0008343700000000, 0.0127614600000000 ] - [ 0.0036444000000000, -0.0002547000000000, 0.0002484500000000 ] - [ -0.0111140400000000, 0.0018120200000000, 0.0008599400000000 ] - [ -0.0043394200000000, 0.0007129300000000, -0.0000041500000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0011995700000000, 0.0007755400000000, 0.0030468200000000 ] - [ 0.0004983800000000, 0.0033031800000000, -0.0068403500000000 ] - [ 0.0080313900000000, 0.0085428500000000, 0.0079039600000000 ] - [ -0.0005485300000000, -0.0013824400000000, 0.0026191500000000 ] - [ -0.0086735000000000, 0.0081542100000000, 0.0077088000000000 ] - [ -0.0008772100000000, 0.0004023700000000, -0.0021464100000000 ] - [ 0.0007967200000000, -0.0011788600000000, 0.0030558500000000 ] - [ -0.0013702700000000, 0.0005412400000000, 0.0025999300000000 ] - [ 0.0086735000000000, -0.0081542100000000, 0.0077088000000000 ] - [ 0.0005485300000000, 0.0013824400000000, 0.0026191500000000 ] - [ 0.0004282800000000, -0.0001984400000000, -0.0012757500000000 ] - [ -0.0011995700000000, -0.0007755400000000, 0.0030468200000000 ] - [ -0.0009154100000000, -0.0018490400000000, -0.0021704500000000 ] - [ 0.0103457700000000, 0.0144316400000000, 0.0252577400000000 ] - [ 0.0001417900000000, 0.0001029900000000, 0.0003750900000000 ] - [ -0.0000379700000000, -0.0000235200000000, -0.0002984000000000 ] - [ 0.0009154100000000, 0.0018490400000000, -0.0021704500000000 ] - [ -0.0001417900000000, -0.0001029900000000, 0.0003750900000000 ] - [ -0.0153038100000000, 0.0112533900000000, 0.0262673100000000 ] - [ 0.0001865400000000, 0.0018801100000000, -0.0066701100000000 ] - [ -0.0103457700000000, -0.0144316400000000, 0.0252577400000000 ] - [ -0.0008009900000000, 0.0021297700000000, 0.0023006100000000 ] - [ 0.0018532900000000, -0.0009190200000000, -0.0021737100000000 ] - [ -0.0001047500000000, 0.0001393200000000, 0.0003784000000000 ] - [ 0.0004296300000000, 0.0008577400000000, -0.0021458700000000 ] - [ 0.0013702700000000, -0.0005412400000000, 0.0025999300000000 ] - [ -0.0004282800000000, 0.0001984400000000, -0.0012757500000000 ] - [ 0.0032850200000000, -0.0005121500000000, -0.0068048700000000 ] - [ -0.0002008700000000, -0.0003995900000000, -0.0012458800000000 ] - [ -0.0007967200000000, 0.0011788600000000, 0.0030558500000000 ] - [ 0.0008772100000000, -0.0004023700000000, -0.0021464100000000 ] - [ -0.0004983800000000, -0.0033031800000000, -0.0068403500000000 ] - [ 0.0002008700000000, 0.0003995900000000, -0.0012458800000000 ] - [ -0.0032850200000000, 0.0005121500000000, -0.0068048700000000 ] - [ -0.0080313900000000, -0.0085428500000000, 0.0079039600000000 ] - [ -0.0004296300000000, -0.0008577400000000, -0.0021458700000000 ] - [ -0.0021260800000000, -0.0008082600000000, 0.0023110400000000 ] - [ 0.0000247000000000, -0.0000369200000000, -0.0002948300000000 ] - [ -0.0019002400000000, 0.0001466400000000, -0.0066759200000000 ] - [ 0.0153038100000000, -0.0112533900000000, 0.0262673100000000 ] - [ 0.0021260800000000, 0.0008082600000000, 0.0023110400000000 ] - [ 0.0019002400000000, -0.0001466400000000, -0.0066759200000000 ] - [ 0.0000379700000000, 0.0000235200000000, -0.0002984000000000 ] - [ 0.0001047500000000, -0.0001393200000000, 0.0003784000000000 ] - [ -0.0000247000000000, 0.0000369200000000, -0.0002948300000000 ] - [ -0.0018532900000000, 0.0009190200000000, -0.0021737100000000 ] - [ 0.0008009900000000, -0.0021297700000000, 0.0023006100000000 ] - [ -0.0001865400000000, -0.0018801100000000, -0.0066701100000000 ] - [ -0.0001977200000000, 0.0009637900000000, 0.0049071100000000 ] - [ -0.0001072100000000, -0.0014251300000000, -0.0151077800000000 ] - [ 0.0013496300000000, -0.0001184200000000, -0.0150486300000000 ] - [ -0.0009293100000000, -0.0002139600000000, 0.0049349400000000 ] - [ 0.0002794100000000, -0.0012584100000000, 0.0001501400000000 ] - [ -0.0002794100000000, 0.0012584100000000, 0.0001501400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024955300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022406700000000 ] - [ -0.0140525600000000, 0.0027699600000000, 0.0181268200000000 ] - [ 0.0140525600000000, -0.0027699600000000, 0.0181268200000000 ] - [ 0.0001072100000000, 0.0014251300000000, -0.0151077800000000 ] - [ 0.0001977200000000, -0.0009637900000000, 0.0049071100000000 ] - [ 0.0009293100000000, 0.0002139600000000, 0.0049349400000000 ] - [ -0.0013496300000000, 0.0001184200000000, -0.0150486300000000 ] - [ -0.0028119900000000, -0.0142529000000000, 0.0181830700000000 ] - [ 0.0028119900000000, 0.0142529000000000, 0.0181830700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022434700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025014100000000 ] - [ -0.0012536600000000, -0.0002712700000000, 0.0001413700000000 ] - [ 0.0012536600000000, 0.0002712700000000, 0.0001413700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1752720700000000 ] - [ -0.0167643900000000, -0.0018031000000000, 0.0096018800000000 ] - [ 0.0010120300000000, -0.0002518000000000, 0.0002126500000000 ] - [ 0.0017875800000000, -0.0166364300000000, 0.0095746000000000 ] - [ 0.0002481200000000, 0.0010139800000000, 0.0002018700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013470000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008285600000000 ] - [ -0.0010120300000000, 0.0002518000000000, 0.0002126500000000 ] - [ 0.0167643900000000, 0.0018031000000000, 0.0096018800000000 ] - [ -0.0002481200000000, -0.0010139800000000, 0.0002018700000000 ] - [ -0.0017875800000000, 0.0166364300000000, 0.0095746000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0133573600000000 ]