# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2c9846a5-9d0f-4799-8234-bb3662bc4bef/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 SmZnPO / R-3m (166) / materials id 550820](https://mdr.nims.go.jp/datasets/8b9bebb1-6465-4d4f-9f2f-5f2a1ac183cf) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.955693006666668, 1.129119879999999, 10.142820089999988 ] # a - [ -1.955693003333331, 1.129119879999999, 10.142820089999988 ] # b - [ -0.000000003333331, -2.258239760000001, 10.142820089999988 ] # c points: - symbol: Zn # 1 coordinates: [ 0.804020810000000, 0.804020800000000, 0.804020810000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.195979190000000, 0.195979190000001, 0.195979190000000 ] mass: 65.380000 - symbol: P # 3 coordinates: [ 0.886741370000000, 0.886741360000001, 0.886741370000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.113258630000000, 0.113258630000000, 0.113258630000000 ] mass: 30.973762 - symbol: O # 5 coordinates: [ 0.305079510000000, 0.305079510000001, 0.305079510000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.694920500000000, 0.694920490000000, 0.694920500000000 ] mass: 15.999400 - symbol: Sm # 7 coordinates: [ 0.619062820000000, 0.619062830000001, 0.619062820000000 ] mass: 150.360000 - symbol: Sm # 8 coordinates: [ 0.380937170000000, 0.380937180000000, 0.380937170000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.255663848426967, 0.147607591711662, 0.032863969820580 ] # a* - [ -0.255663848426967, 0.147607592466420, 0.032863969820580 ] # b* - [ -0.000000000000000, -0.295215184178082, 0.032863969820580 ] # c*unit_cell: lattice: - [ 3.911386010000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.955693000000000, 3.387359640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.428460269999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.137354140000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.195979190000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.470687480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.529312520000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.804020810000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.862645860000000 ] mass: 65.380000 reduced_to: 2 - symbol: P # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.220074700000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.113258630000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.553408040000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.446591960000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.886741370000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.779925300000000 ] mass: 30.973762 reduced_to: 8 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.305079510000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.028253830000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.638412840000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.361587160000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.971746170000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.694920490000000 ] mass: 15.999400 reduced_to: 14 - symbol: Sm # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.285729490000000 ] mass: 150.360000 reduced_to: 19 - symbol: Sm # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.047603840000000 ] mass: 150.360000 reduced_to: 20 - symbol: Sm # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.619062830000000 ] mass: 150.360000 reduced_to: 19 - symbol: Sm # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.380937170000000 ] mass: 150.360000 reduced_to: 20 - symbol: Sm # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.952396160000000 ] mass: 150.360000 reduced_to: 19 - symbol: Sm # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.714270510000000 ] mass: 150.360000 reduced_to: 20supercell: lattice: - [ 7.822772020000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.911386000000000, 6.774719280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.428460269999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.137354140000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.137354140000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.137354140000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.137354140000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.195979190000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.195979190000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.195979190000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.195979190000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.470687480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.470687480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.470687480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.470687480000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.529312520000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.529312520000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.529312520000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.529312520000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.804020810000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.804020810000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.804020810000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.804020810000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.862645860000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.862645860000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.862645860000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.862645860000000 ] mass: 65.380000 reduced_to: 5 - symbol: P # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.220074700000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.220074700000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.220074700000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.220074700000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.113258630000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.113258630000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.113258630000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.113258630000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.553408040000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.553408040000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.553408040000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.553408040000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.446591960000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.446591960000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.446591960000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.446591960000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.886741370000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.886741370000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.886741370000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.886741370000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.779925300000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.779925300000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.779925300000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.779925300000000 ] mass: 30.973762 reduced_to: 29 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.305079510000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.305079510000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.305079510000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.305079510000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.028253830000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.028253830000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.028253830000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.028253830000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.333333335000000, 0.166666665000000, 0.638412840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 58 coordinates: [ 0.833333335000000, 0.166666665000000, 0.638412840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 59 coordinates: [ 0.333333335000000, 0.666666665000000, 0.638412840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 60 coordinates: [ 0.833333335000000, 0.666666665000000, 0.638412840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.361587160000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.361587160000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.361587160000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.361587160000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.971746170000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.971746170000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.971746170000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.971746170000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.694920490000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.694920490000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.694920490000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.694920490000000 ] mass: 15.999400 reduced_to: 53 - symbol: Sm # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.285729490000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.285729490000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.285729490000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.285729490000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.047603840000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.047603840000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.047603840000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.047603840000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.619062830000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.619062830000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.619062830000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.619062830000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.380937170000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.380937170000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.380937170000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.380937170000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.952396160000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.952396160000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.952396160000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.952396160000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.714270510000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.714270510000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.714270510000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.714270510000000 ] mass: 150.360000 reduced_to: 77born_effective_charge:- # 1 (Zn) - [ 1.911420410000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.911420400000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.224409660000000 ]- # 2 (Zn) - [ 1.911420410000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.911420400000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.224409660000000 ]- # 3 (P) - [ -3.099009220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.099009220000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.502228680000000 ]- # 4 (P) - [ -3.099009220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.099009220000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.502228680000000 ]- # 5 (O) - [ -2.806032560000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.806032560000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -4.047793640000000 ]- # 6 (O) - [ -2.806032560000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.806032560000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -4.047793640000000 ]- # 7 (Sm) - [ 3.993621380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.993621370000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.325612650000000 ]- # 8 (Sm) - [ 3.993621380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.993621370000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.325612650000000 ]dielectric_constant: - [ 10.287328029999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.287328020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.067231189999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0704512500000000, 0.0009561000000000, 0.0004660500000000 ] - [ 0.0068985800000000, -0.0000071600000000, -0.0000339700000000 ] - [ -0.0005720200000000, -0.0043129200000000, 0.0023445600000000 ] - [ -0.0005766400000000, 0.0043068600000000, -0.0023698900000000 ] - [ 0.0035427900000000, 0.0022808200000000, -0.0067955800000000 ] - [ 0.0035859100000000, -0.0023272700000000, 0.0069127200000000 ] - [ -0.0005976700000000, 0.0000031600000000, 0.0000214200000000 ] - [ -0.0004260200000000, -0.0000106000000000, 0.0000130600000000 ] - [ 0.0000036600000000, -0.0000049400000000, -0.0000135600000000 ] - [ 0.0000042200000000, -0.0000000600000000, -0.0000280800000000 ] - [ -0.0000003100000000, -0.0000019200000000, -0.0000211800000000 ] - [ 0.0000057700000000, -0.0000016100000000, -0.0000209800000000 ] - [ -0.0000096900000000, 0.0000014900000000, 0.0000215700000000 ] - [ 0.0000003400000000, 0.0000018100000000, 0.0000220100000000 ] - [ -0.0000037100000000, 0.0000002200000000, 0.0000225300000000 ] - [ -0.0000031900000000, 0.0000045700000000, 0.0000205300000000 ] - [ 0.0000037400000000, 0.0000006600000000, -0.0000129000000000 ] - [ 0.0000033600000000, -0.0000048200000000, -0.0000274100000000 ] - [ 0.0000058600000000, -0.0000016100000000, -0.0000201700000000 ] - [ -0.0000012000000000, -0.0000018400000000, -0.0000205600000000 ] - [ -0.0000018300000000, -0.0000098100000000, 0.0000265200000000 ] - [ -0.0000021600000000, 0.0000137600000000, 0.0000155400000000 ] - [ -0.0000224700000000, 0.0000017600000000, 0.0000211600000000 ] - [ 0.0000177400000000, 0.0000015500000000, 0.0000214600000000 ] - [ -0.0000386400000000, 0.0000013800000000, -0.0000601700000000 ] - [ -0.0013917400000000, -0.0000054500000000, -0.0000055600000000 ] - [ -0.0001902200000000, 0.0006960800000000, -0.0009362500000000 ] - [ -0.0001881000000000, -0.0006925800000000, 0.0009275800000000 ] - [ 0.0276164600000000, 0.0149290100000000, 0.0109554400000000 ] - [ 0.0287090400000000, -0.0157098500000000, -0.0114807100000000 ] - [ -0.0006068200000000, 0.0000037600000000, 0.0000062600000000 ] - [ 0.0016332200000000, -0.0001323700000000, 0.0000371700000000 ] - [ 0.0000027700000000, -0.0000018900000000, -0.0000000100000000 ] - [ 0.0000029600000000, -0.0000051500000000, -0.0000099100000000 ] - [ 0.0000056700000000, -0.0000021900000000, -0.0000059900000000 ] - [ 0.0000014900000000, -0.0000020800000000, -0.0000044900000000 ] - [ -0.0000237600000000, 0.0000016200000000, 0.0000046300000000 ] - [ 0.0000096600000000, 0.0000028600000000, 0.0000040600000000 ] - [ -0.0000058600000000, -0.0000051000000000, 0.0000044700000000 ] - [ -0.0000038100000000, 0.0000115900000000, 0.0000030900000000 ] - [ 0.0000063300000000, 0.0000077300000000, -0.0000389500000000 ] - [ 0.0000032300000000, -0.0000144800000000, 0.0000327100000000 ] - [ 0.0000170000000000, -0.0000009900000000, -0.0000038400000000 ] - [ -0.0000144400000000, -0.0000026700000000, -0.0000019800000000 ] - [ -0.0000050300000000, 0.0000036800000000, -0.0000051800000000 ] - [ -0.0000035200000000, 0.0000011200000000, 0.0000085000000000 ] - [ -0.0000020700000000, 0.0000021100000000, 0.0000041000000000 ] - [ -0.0000064600000000, 0.0000029800000000, 0.0000013200000000 ] - [ 0.0002207400000000, 0.0006087400000000, -0.0004658600000000 ] - [ 0.0002244100000000, -0.0006092300000000, 0.0004512700000000 ] - [ 0.0011097800000000, -0.0000024800000000, -0.0000080700000000 ] - [ -0.0008322500000000, 0.0000011500000000, -0.0000084500000000 ] - [ 0.0015371400000000, -0.0000011800000000, 0.0000006100000000 ] - [ -0.0013375100000000, 0.0000043200000000, 0.0000004700000000 ] - [ -0.0000876200000000, 0.0007238100000000, 0.0012794100000000 ] - [ -0.0000778300000000, -0.0007251200000000, -0.0012629900000000 ] - [ 0.0000001500000000, 0.0000005700000000, -0.0000031900000000 ] - [ -0.0000012100000000, 0.0000006100000000, -0.0000034100000000 ] - [ -0.0000006100000000, -0.0000000400000000, -0.0000037700000000 ] - [ -0.0000005500000000, -0.0000007400000000, -0.0000022600000000 ] - [ -0.0000174500000000, -0.0000631400000000, -0.0003403000000000 ] - [ -0.0000175700000000, 0.0000640500000000, 0.0003413900000000 ] - [ -0.0001276500000000, -0.0000007500000000, 0.0000022100000000 ] - [ 0.0001602500000000, -0.0000009700000000, 0.0000010300000000 ] - [ 0.0000274800000000, 0.0000077500000000, -0.0003203500000000 ] - [ 0.0000266000000000, -0.0000074900000000, 0.0003128500000000 ] - [ 0.0000402600000000, -0.0000003200000000, -0.0000030100000000 ] - [ 0.0001600700000000, 0.0000002200000000, -0.0000091100000000 ] - [ -0.0000004700000000, -0.0000020300000000, 0.0000056000000000 ] - [ -0.0000006900000000, 0.0000014400000000, 0.0000060500000000 ] - [ -0.0000033800000000, 0.0000000300000000, 0.0000063600000000 ] - [ 0.0000023600000000, -0.0000000900000000, 0.0000060900000000 ] - [ -0.0001082100000000, 0.0000785800000000, 0.0001841100000000 ] - [ -0.0001137300000000, -0.0000769300000000, -0.0000382600000000 ] - [ 0.0000237200000000, 0.0000029400000000, 0.0000684700000000 ] - [ 0.0004443900000000, -0.0000009200000000, 0.0000699200000000 ] - [ 0.0007694200000000, -0.0033623200000000, 0.0033048700000000 ] - [ 0.0007748200000000, 0.0033628700000000, -0.0034663800000000 ] - [ -0.0050520200000000, 0.0000094600000000, -0.0000661700000000 ] - [ 0.0053066700000000, 0.0000096400000000, -0.0000504800000000 ] - [ -0.0000008300000000, 0.0000011800000000, 0.0000623200000000 ] - [ -0.0000004900000000, -0.0000017000000000, 0.0000658000000000 ] - [ 0.0000016100000000, 0.0000000700000000, 0.0000654900000000 ] - [ -0.0000031100000000, 0.0000002800000000, 0.0000657300000000 ] - [ 0.0000138200000000, -0.0000641100000000, 0.0001321700000000 ] - [ 0.0000132900000000, 0.0000633800000000, -0.0002545900000000 ] - [ -0.0001240800000000, 0.0000003400000000, -0.0000619500000000 ] - [ 0.0001239300000000, 0.0000000600000000, -0.0000620300000000 ] - [ -0.0000892100000000, -0.0000003600000000, 0.0000671000000000 ] - [ 0.0000811300000000, -0.0000016000000000, 0.0000669100000000 ] - [ 0.0000044600000000, -0.0000435600000000, -0.0000990800000000 ] - [ 0.0000022600000000, 0.0000463000000000, 0.0002299700000000 ] - [ -0.0000033200000000, 0.0000014700000000, -0.0000665800000000 ] - [ 0.0000018900000000, 0.0000009400000000, -0.0000663500000000 ] - [ -0.0000005900000000, -0.0000028500000000, -0.0000663300000000 ] - [ -0.0000014300000000, 0.0000004200000000, -0.0000683900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0462175100000000 ] - [ 0.0000000000000000, -0.0027181300000000, -0.0029189300000000 ] - [ 0.0023539700000000, 0.0013590600000000, -0.0029189300000000 ] - [ -0.0023539700000000, 0.0013590600000000, -0.0029189300000000 ] - [ -0.0068904200000000, -0.0039781900000000, -0.0016231500000000 ] - [ 0.0068904200000000, -0.0039781900000000, -0.0016231500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016798100000000 ] - [ 0.0000000000000000, 0.0079563700000000, -0.0016231500000000 ] - [ -0.0000068000000000, 0.0000039300000000, 0.0001894100000000 ] - [ 0.0000068000000000, 0.0000039300000000, 0.0001894100000000 ] - [ 0.0000000000000000, -0.0000078500000000, 0.0001894100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001851000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002409200000000 ] - [ 0.0000000000000000, -0.0000016900000000, 0.0002311400000000 ] - [ 0.0000014600000000, 0.0000008500000000, 0.0002311400000000 ] - [ -0.0000014600000000, 0.0000008500000000, 0.0002311400000000 ] - [ -0.0000059700000000, -0.0000034500000000, 0.0001909800000000 ] - [ 0.0000059700000000, -0.0000034500000000, 0.0001909800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001878300000000 ] - [ 0.0000000000000000, 0.0000068900000000, 0.0001909800000000 ] - [ 0.0000064700000000, -0.0000037300000000, 0.0002347600000000 ] - [ -0.0000064700000000, -0.0000037300000000, 0.0002347600000000 ] - [ 0.0000000000000000, 0.0000074700000000, 0.0002347600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002380000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0202600900000000 ] - [ 0.0000000000000000, 0.0006332300000000, 0.0025933800000000 ] - [ -0.0005484000000000, -0.0003166200000000, 0.0025933800000000 ] - [ 0.0005484000000000, -0.0003166200000000, 0.0025933800000000 ] - [ 0.0107720700000000, 0.0062192600000000, 0.0057412100000000 ] - [ -0.0107720700000000, 0.0062192600000000, 0.0057412100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018465900000000 ] - [ 0.0000000000000000, -0.0124385100000000, 0.0057412100000000 ] - [ 0.0000009900000000, -0.0000005700000000, -0.0004304900000000 ] - [ -0.0000009900000000, -0.0000005700000000, -0.0004304900000000 ] - [ 0.0000000000000000, 0.0000011400000000, -0.0004304900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004245800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004424700000000 ] - [ 0.0000000000000000, 0.0000005800000000, -0.0004156600000000 ] - [ -0.0000005100000000, -0.0000002900000000, -0.0004156600000000 ] - [ 0.0000005100000000, -0.0000002900000000, -0.0004156600000000 ] - [ -0.0000321500000000, -0.0000185600000000, -0.0004306200000000 ] - [ 0.0000321500000000, -0.0000185600000000, -0.0004306200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004087900000000 ] - [ 0.0000000000000000, 0.0000371200000000, -0.0004306200000000 ] - [ 0.0000005100000000, -0.0000003000000000, -0.0004163100000000 ] - [ -0.0000005100000000, -0.0000003000000000, -0.0004163100000000 ] - [ 0.0000000000000000, 0.0000005900000000, -0.0004163100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004369100000000 ] - [ 0.0014812000000000, 0.0008551700000000, -0.0007194300000000 ] - [ -0.0014812000000000, 0.0008551700000000, -0.0007194300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001980500000000 ] - [ 0.0000000000000000, -0.0017103400000000, -0.0007194300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011621100000000 ] - [ 0.0000000000000000, -0.0005695800000000, 0.0001139200000000 ] - [ 0.0004932700000000, 0.0002847900000000, 0.0001139200000000 ] - [ -0.0004932700000000, 0.0002847900000000, 0.0001139200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006879700000000 ] - [ 0.0000000000000000, 0.0000019300000000, -0.0006892900000000 ] - [ -0.0000016700000000, -0.0000009700000000, -0.0006892900000000 ] - [ 0.0000016700000000, -0.0000009700000000, -0.0006892900000000 ] - [ 0.0000042700000000, -0.0000024600000000, -0.0007026300000000 ] - [ -0.0000042700000000, -0.0000024600000000, -0.0007026300000000 ] - [ 0.0000000000000000, 0.0000049200000000, -0.0007026300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004609200000000 ] - [ -0.0003055900000000, 0.0001764300000000, -0.0007077800000000 ] - [ 0.0003055900000000, 0.0001764300000000, -0.0007077800000000 ] - [ 0.0000000000000000, -0.0003528700000000, -0.0007077800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007795000000000 ] - [ 0.0000021300000000, 0.0000012300000000, -0.0006819200000000 ] - [ -0.0000021300000000, 0.0000012300000000, -0.0006819200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006820100000000 ] - [ 0.0000000000000000, -0.0000024600000000, -0.0006819200000000 ] - [ -0.0037238700000000, 0.0021499800000000, 0.0016251800000000 ] - [ 0.0037238700000000, 0.0021499800000000, 0.0016251800000000 ] - [ 0.0000000000000000, -0.0042999600000000, 0.0016251800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006167400000000 ] - [ 0.0039398200000000, -0.0022746500000000, 0.0032924800000000 ] - [ -0.0039398200000000, -0.0022746500000000, 0.0032924800000000 ] - [ 0.0000000000000000, 0.0045493100000000, 0.0032924800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033492200000000 ] - [ -0.0000010800000000, -0.0000006200000000, 0.0009712400000000 ] - [ 0.0000010800000000, -0.0000006200000000, 0.0009712400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009750200000000 ] - [ 0.0000000000000000, 0.0000012500000000, 0.0009712400000000 ] - [ -0.0000536300000000, -0.0000309600000000, 0.0008973500000000 ] - [ 0.0000536300000000, -0.0000309600000000, 0.0008973500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008406600000000 ] - [ 0.0000000000000000, 0.0000619200000000, 0.0008973500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016899500000000 ] - [ 0.0000000000000000, 0.0000302100000000, 0.0006624100000000 ] - [ -0.0000261700000000, -0.0000151100000000, 0.0006624100000000 ] - [ 0.0000261700000000, -0.0000151100000000, 0.0006624100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008385800000000 ] - [ 0.0000000000000000, -0.0000030300000000, 0.0008412000000000 ] - [ 0.0000026200000000, 0.0000015100000000, 0.0008412000000000 ] - [ -0.0000026200000000, 0.0000015100000000, 0.0008412000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0446168500000000 ] - [ 0.0000000000000000, 0.0027247600000000, 0.0028650000000000 ] - [ -0.0023597100000000, -0.0013623800000000, 0.0028650000000000 ] - [ 0.0023597100000000, -0.0013623800000000, 0.0028650000000000 ] - [ 0.0068194600000000, 0.0039372100000000, 0.0016750500000000 ] - [ -0.0068194600000000, 0.0039372100000000, 0.0016750500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017186000000000 ] - [ 0.0000000000000000, -0.0078744300000000, 0.0016750500000000 ] - [ 0.0000073500000000, -0.0000042400000000, -0.0002340700000000 ] - [ -0.0000073500000000, -0.0000042400000000, -0.0002340700000000 ] - [ 0.0000000000000000, 0.0000084800000000, -0.0002340700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002308500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001949900000000 ] - [ 0.0000000000000000, 0.0000002300000000, -0.0001864300000000 ] - [ -0.0000002000000000, -0.0000001200000000, -0.0001864300000000 ] - [ 0.0000002000000000, -0.0000001200000000, -0.0001864300000000 ] - [ 0.0000082800000000, 0.0000047800000000, -0.0002318500000000 ] - [ -0.0000082800000000, 0.0000047800000000, -0.0002318500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002278200000000 ] - [ 0.0000000000000000, -0.0000095600000000, -0.0002318500000000 ] - [ -0.0000046900000000, 0.0000027100000000, -0.0001913000000000 ] - [ 0.0000046900000000, 0.0000027100000000, -0.0001913000000000 ] - [ 0.0000000000000000, -0.0000054200000000, -0.0001913000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001950500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0190117900000000 ] - [ 0.0000000000000000, -0.0006385400000000, -0.0026037100000000 ] - [ 0.0005529900000000, 0.0003192700000000, -0.0026037100000000 ] - [ -0.0005529900000000, 0.0003192700000000, -0.0026037100000000 ] - [ -0.0107986900000000, -0.0062346200000000, -0.0056397900000000 ] - [ 0.0107986900000000, -0.0062346200000000, -0.0056397900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018408000000000 ] - [ 0.0000000000000000, 0.0124692500000000, -0.0056397900000000 ] - [ -0.0000002300000000, 0.0000001300000000, 0.0004229700000000 ] - [ 0.0000002300000000, 0.0000001300000000, 0.0004229700000000 ] - [ 0.0000000000000000, -0.0000002600000000, 0.0004229700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004209300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004556000000000 ] - [ 0.0000000000000000, 0.0000035900000000, 0.0004239700000000 ] - [ -0.0000031100000000, -0.0000018000000000, 0.0004239700000000 ] - [ 0.0000031100000000, -0.0000018000000000, 0.0004239700000000 ] - [ 0.0000339300000000, 0.0000195900000000, 0.0004267400000000 ] - [ -0.0000339300000000, 0.0000195900000000, 0.0004267400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004034600000000 ] - [ 0.0000000000000000, -0.0000391800000000, 0.0004267400000000 ] - [ -0.0000001200000000, 0.0000000700000000, 0.0004249900000000 ] - [ 0.0000001200000000, 0.0000000700000000, 0.0004249900000000 ] - [ 0.0000000000000000, -0.0000001400000000, 0.0004249900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004442400000000 ] - [ -0.0014907100000000, -0.0008606600000000, 0.0007128700000000 ] - [ 0.0014907100000000, -0.0008606600000000, 0.0007128700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001884000000000 ] - [ 0.0000000000000000, 0.0017213300000000, 0.0007128700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011898900000000 ] - [ 0.0000000000000000, 0.0005791100000000, -0.0001114200000000 ] - [ -0.0005015200000000, -0.0002895500000000, -0.0001114200000000 ] - [ 0.0005015200000000, -0.0002895500000000, -0.0001114200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006893500000000 ] - [ 0.0000000000000000, -0.0000004700000000, 0.0006885500000000 ] - [ 0.0000004100000000, 0.0000002400000000, 0.0006885500000000 ] - [ -0.0000004100000000, 0.0000002400000000, 0.0006885500000000 ] - [ -0.0000040100000000, 0.0000023200000000, 0.0007092600000000 ] - [ 0.0000040100000000, 0.0000023200000000, 0.0007092600000000 ] - [ 0.0000000000000000, -0.0000046300000000, 0.0007092600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004632600000000 ] - [ 0.0003135200000000, -0.0001810100000000, 0.0007038600000000 ] - [ -0.0003135200000000, -0.0001810100000000, 0.0007038600000000 ] - [ 0.0000000000000000, 0.0003620200000000, 0.0007038600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007637200000000 ] - [ -0.0000015900000000, -0.0000009200000000, 0.0006981700000000 ] - [ 0.0000015900000000, -0.0000009200000000, 0.0006981700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006973500000000 ] - [ 0.0000000000000000, 0.0000018300000000, 0.0006981700000000 ] - [ 0.0037382800000000, -0.0021583000000000, -0.0014740600000000 ] - [ -0.0037382800000000, -0.0021583000000000, -0.0014740600000000 ] - [ 0.0000000000000000, 0.0043166000000000, -0.0014740600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007731700000000 ] - [ -0.0040290600000000, 0.0023261800000000, -0.0034626000000000 ] - [ 0.0040290600000000, 0.0023261800000000, -0.0034626000000000 ] - [ 0.0000000000000000, -0.0046523600000000, -0.0034626000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034594200000000 ] - [ 0.0000014200000000, 0.0000008200000000, -0.0008437900000000 ] - [ -0.0000014200000000, 0.0000008200000000, -0.0008437900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008423100000000 ] - [ 0.0000000000000000, -0.0000016400000000, -0.0008437900000000 ] - [ 0.0000490100000000, 0.0000283000000000, -0.0010308600000000 ] - [ -0.0000490100000000, 0.0000283000000000, -0.0010308600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009703900000000 ] - [ 0.0000000000000000, -0.0000565900000000, -0.0010308600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015806900000000 ] - [ 0.0000000000000000, -0.0000304500000000, -0.0005230100000000 ] - [ 0.0000263700000000, 0.0000152300000000, -0.0005230100000000 ] - [ -0.0000263700000000, 0.0000152300000000, -0.0005230100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009781400000000 ] - [ 0.0000000000000000, 0.0000073800000000, -0.0009827600000000 ] - [ -0.0000063900000000, -0.0000036900000000, -0.0009827600000000 ] - [ 0.0000063900000000, -0.0000036900000000, -0.0009827600000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000380900000000, 0.0000051800000000, 0.0000498800000000 ] - [ -0.0013930300000000, -0.0000042100000000, -0.0000126000000000 ] - [ -0.0001887500000000, 0.0006917100000000, -0.0005712900000000 ] - [ -0.0001913300000000, -0.0006973300000000, 0.0005286400000000 ] - [ 0.0276084400000000, 0.0149171300000000, 0.0105368600000000 ] - [ 0.0287195800000000, -0.0157218600000000, -0.0110438100000000 ] - [ -0.0006055400000000, -0.0000021400000000, 0.0000199300000000 ] - [ 0.0016343400000000, -0.0000902800000000, 0.0000162000000000 ] - [ 0.0000047900000000, -0.0000128600000000, 0.0000115300000000 ] - [ 0.0000051200000000, 0.0000077400000000, -0.0000561500000000 ] - [ -0.0000129900000000, -0.0000018100000000, -0.0000221400000000 ] - [ 0.0000156600000000, -0.0000015600000000, -0.0000221300000000 ] - [ -0.0000229400000000, 0.0000016900000000, 0.0000206300000000 ] - [ 0.0000113800000000, 0.0000018400000000, 0.0000210700000000 ] - [ -0.0000033500000000, -0.0000060000000000, 0.0000223200000000 ] - [ -0.0000030500000000, 0.0000108200000000, 0.0000191500000000 ] - [ 0.0000023600000000, -0.0000027500000000, -0.0000225300000000 ] - [ 0.0000019900000000, -0.0000010600000000, -0.0000201500000000 ] - [ 0.0000020400000000, -0.0000016700000000, -0.0000212600000000 ] - [ 0.0000036100000000, -0.0000019100000000, -0.0000216500000000 ] - [ -0.0000026600000000, 0.0000040700000000, 0.0000204800000000 ] - [ -0.0000029500000000, -0.0000001300000000, 0.0000204500000000 ] - [ 0.0000008200000000, 0.0000018200000000, 0.0000204200000000 ] - [ -0.0000058400000000, 0.0000016400000000, 0.0000208700000000 ] - [ -0.0985121200000000, 0.0007605500000000, 0.0002625400000000 ] - [ 0.0161192700000000, -0.0000055300000000, -0.0000158400000000 ] - [ 0.0037186900000000, -0.0071595600000000, 0.0001635000000000 ] - [ 0.0037118500000000, 0.0071634300000000, -0.0001895400000000 ] - [ 0.0011812200000000, 0.0011188100000000, 0.0042284200000000 ] - [ 0.0011825500000000, -0.0011183300000000, -0.0042241300000000 ] - [ 0.0003879600000000, 0.0000038800000000, 0.0000053000000000 ] - [ -0.0007555300000000, 0.0000037200000000, 0.0000104200000000 ] - [ 0.0000031500000000, -0.0000014900000000, 0.0000158400000000 ] - [ 0.0000034300000000, -0.0000055800000000, -0.0000228300000000 ] - [ 0.0000068300000000, -0.0000021200000000, -0.0000040700000000 ] - [ -0.0000030300000000, -0.0000019700000000, -0.0000027300000000 ] - [ -0.0001078100000000, 0.0000021300000000, 0.0000058900000000 ] - [ 0.0000430100000000, 0.0000029700000000, 0.0000053300000000 ] - [ 0.0000110900000000, -0.0000149600000000, 0.0000215100000000 ] - [ 0.0000121800000000, 0.0000212600000000, -0.0000116700000000 ] - [ 0.0000042600000000, -0.0000035400000000, 0.0000052100000000 ] - [ 0.0000015800000000, -0.0000021800000000, -0.0000081400000000 ] - [ -0.0000011700000000, -0.0000014800000000, -0.0000021400000000 ] - [ 0.0000041100000000, -0.0000029800000000, -0.0000005300000000 ] - [ -0.0000040400000000, 0.0000015800000000, 0.0000062200000000 ] - [ -0.0000029200000000, 0.0000030400000000, 0.0000002900000000 ] - [ -0.0000047500000000, 0.0000024300000000, 0.0000051400000000 ] - [ -0.0000030100000000, 0.0000030700000000, 0.0000026800000000 ] - [ 0.0015300900000000, 0.0019200200000000, -0.0017245800000000 ] - [ 0.0015365400000000, -0.0019359900000000, 0.0017176500000000 ] - [ 0.0056028000000000, 0.0000013400000000, -0.0000160000000000 ] - [ -0.0018060900000000, -0.0000125200000000, -0.0000316100000000 ] - [ -0.0001303100000000, -0.0000002300000000, 0.0000058000000000 ] - [ 0.0006941500000000, -0.0000006100000000, 0.0000043900000000 ] - [ 0.0002460300000000, -0.0002596200000000, -0.0002189300000000 ] - [ 0.0002445800000000, 0.0002586400000000, 0.0002265000000000 ] - [ 0.0000033500000000, 0.0000006800000000, -0.0000004700000000 ] - [ -0.0000037400000000, 0.0000007000000000, -0.0000006100000000 ] - [ -0.0000004600000000, 0.0000015500000000, -0.0000001900000000 ] - [ -0.0000004500000000, -0.0000022000000000, -0.0000001600000000 ] - [ -0.0003526100000000, -0.0000395900000000, -0.0019170800000000 ] - [ -0.0003625400000000, 0.0000328900000000, 0.0019537700000000 ] - [ -0.0004203200000000, 0.0000017800000000, 0.0000034500000000 ] - [ 0.0004294700000000, -0.0000018900000000, -0.0000025000000000 ] - [ 0.0000133700000000, -0.0000194800000000, 0.0000135000000000 ] - [ 0.0000134500000000, 0.0000193200000000, -0.0000150400000000 ] - [ -0.0000201600000000, -0.0000002100000000, -0.0000008000000000 ] - [ -0.0000285000000000, 0.0000001000000000, -0.0000002000000000 ] - [ -0.0000000600000000, 0.0000000800000000, 0.0000086300000000 ] - [ -0.0000003700000000, -0.0000009600000000, 0.0000082100000000 ] - [ 0.0000007800000000, 0.0000002300000000, 0.0000085600000000 ] - [ -0.0000011500000000, 0.0000000200000000, 0.0000083100000000 ] - [ 0.0052358400000000, -0.0029157700000000, -0.0049234700000000 ] - [ 0.0054237800000000, 0.0030643800000000, 0.0052949300000000 ] - [ 0.0001517900000000, 0.0000205100000000, 0.0000603000000000 ] - [ 0.0000110800000000, 0.0000037900000000, 0.0000799200000000 ] - [ -0.0001313400000000, 0.0008142100000000, -0.0006006600000000 ] - [ -0.0001306300000000, -0.0008149100000000, 0.0004628300000000 ] - [ 0.0012797200000000, 0.0000002400000000, -0.0000701500000000 ] - [ -0.0016749700000000, -0.0000013000000000, -0.0000752300000000 ] - [ 0.0000000200000000, 0.0000040600000000, 0.0000554800000000 ] - [ 0.0000002000000000, -0.0000050900000000, 0.0000658800000000 ] - [ 0.0000088600000000, 0.0000004800000000, 0.0000622100000000 ] - [ -0.0000078000000000, 0.0000005900000000, 0.0000627800000000 ] - [ 0.0000454100000000, -0.0003415700000000, 0.0005072600000000 ] - [ 0.0000428600000000, 0.0003470400000000, -0.0006302100000000 ] - [ -0.0006664700000000, -0.0000021200000000, -0.0000665300000000 ] - [ 0.0006404900000000, -0.0000045700000000, -0.0000600000000000 ] - [ 0.0000176900000000, -0.0000006100000000, 0.0000633100000000 ] - [ 0.0000109100000000, -0.0000004400000000, 0.0000632300000000 ] - [ 0.0000080300000000, -0.0000007500000000, 0.0000992400000000 ] - [ 0.0000082500000000, 0.0000024100000000, 0.0000284900000000 ] - [ 0.0000013800000000, 0.0000017300000000, -0.0000704600000000 ] - [ -0.0000011200000000, 0.0000009800000000, -0.0000693900000000 ] - [ 0.0000015300000000, 0.0000001000000000, -0.0000711600000000 ] - [ 0.0000002500000000, -0.0000026400000000, -0.0000705700000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0189881300000000 ] - [ 0.0000000000000000, 0.0010764500000000, 0.0025747000000000 ] - [ -0.0009322400000000, -0.0005382300000000, 0.0025747000000000 ] - [ 0.0009322400000000, -0.0005382300000000, 0.0025747000000000 ] - [ 0.0111698600000000, 0.0064489200000000, 0.0057785100000000 ] - [ -0.0111698600000000, 0.0064489200000000, 0.0057785100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018613200000000 ] - [ 0.0000000000000000, -0.0128978500000000, 0.0057785100000000 ] - [ 0.0000352700000000, -0.0000203600000000, -0.0004521800000000 ] - [ -0.0000352700000000, -0.0000203600000000, -0.0004521800000000 ] - [ 0.0000000000000000, 0.0000407200000000, -0.0004521800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004303000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004280000000000 ] - [ 0.0000000000000000, -0.0000004300000000, -0.0003999500000000 ] - [ 0.0000003700000000, 0.0000002200000000, -0.0003999500000000 ] - [ -0.0000003700000000, 0.0000002200000000, -0.0003999500000000 ] - [ -0.0000046000000000, -0.0000026600000000, -0.0004484200000000 ] - [ 0.0000046000000000, -0.0000026600000000, -0.0004484200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004442300000000 ] - [ 0.0000000000000000, 0.0000053100000000, -0.0004484200000000 ] - [ -0.0000073900000000, 0.0000042700000000, -0.0004009200000000 ] - [ 0.0000073900000000, 0.0000042700000000, -0.0004009200000000 ] - [ 0.0000000000000000, -0.0000085400000000, -0.0004009200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004200900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0825937100000000 ] - [ 0.0000000000000000, -0.0002054400000000, -0.0046906000000000 ] - [ 0.0001779200000000, 0.0001027200000000, -0.0046906000000000 ] - [ -0.0001779200000000, 0.0001027200000000, -0.0046906000000000 ] - [ 0.0042082800000000, 0.0024296500000000, 0.0055458000000000 ] - [ -0.0042082800000000, 0.0024296500000000, 0.0055458000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022303800000000 ] - [ 0.0000000000000000, -0.0048593000000000, 0.0055458000000000 ] - [ -0.0000064300000000, 0.0000037100000000, 0.0008692400000000 ] - [ 0.0000064300000000, 0.0000037100000000, 0.0008692400000000 ] - [ 0.0000000000000000, -0.0000074200000000, 0.0008692400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008632000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009978000000000 ] - [ 0.0000000000000000, -0.0000172600000000, 0.0008590500000000 ] - [ 0.0000149500000000, 0.0000086300000000, 0.0008590500000000 ] - [ -0.0000149500000000, 0.0000086300000000, 0.0008590500000000 ] - [ -0.0000184400000000, -0.0000106500000000, 0.0008713700000000 ] - [ 0.0000184400000000, -0.0000106500000000, 0.0008713700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008630700000000 ] - [ 0.0000000000000000, 0.0000213000000000, 0.0008713700000000 ] - [ 0.0000020700000000, -0.0000012000000000, 0.0008800200000000 ] - [ -0.0000020700000000, -0.0000012000000000, 0.0008800200000000 ] - [ 0.0000000000000000, 0.0000023900000000, 0.0008800200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008680400000000 ] - [ -0.0052570500000000, -0.0030351600000000, 0.0025471300000000 ] - [ 0.0052570500000000, -0.0030351600000000, 0.0025471300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003805200000000 ] - [ 0.0000000000000000, 0.0060703100000000, 0.0025471300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008075600000000 ] - [ 0.0000000000000000, -0.0019613200000000, 0.0016570700000000 ] - [ 0.0016985500000000, 0.0009806600000000, 0.0016570700000000 ] - [ -0.0016985500000000, 0.0009806600000000, 0.0016570700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014095100000000 ] - [ 0.0000000000000000, -0.0000042300000000, 0.0014095400000000 ] - [ 0.0000036600000000, 0.0000021100000000, 0.0014095400000000 ] - [ -0.0000036600000000, 0.0000021100000000, 0.0014095400000000 ] - [ 0.0003100200000000, -0.0001789900000000, 0.0018505100000000 ] - [ -0.0003100200000000, -0.0001789900000000, 0.0018505100000000 ] - [ 0.0000000000000000, 0.0003579800000000, 0.0018505100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004614300000000 ] - [ -0.0001638200000000, 0.0000945800000000, 0.0011307900000000 ] - [ 0.0001638200000000, 0.0000945800000000, 0.0011307900000000 ] - [ 0.0000000000000000, -0.0001891600000000, 0.0011307900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021583400000000 ] - [ 0.0000009100000000, 0.0000005200000000, 0.0014199300000000 ] - [ -0.0000009100000000, 0.0000005200000000, 0.0014199300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014226600000000 ] - [ 0.0000000000000000, -0.0000010500000000, 0.0014199300000000 ] - [ -0.0010748700000000, 0.0006205700000000, 0.0084427300000000 ] - [ 0.0010748700000000, 0.0006205700000000, 0.0084427300000000 ] - [ 0.0000000000000000, -0.0012411500000000, 0.0084427300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049302700000000 ] - [ -0.0011980400000000, 0.0006916900000000, -0.0016324200000000 ] - [ 0.0011980400000000, 0.0006916900000000, -0.0016324200000000 ] - [ 0.0000000000000000, -0.0013833700000000, -0.0016324200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025155900000000 ] - [ 0.0000021400000000, 0.0000012300000000, -0.0017932200000000 ] - [ -0.0000021400000000, 0.0000012300000000, -0.0017932200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017923400000000 ] - [ 0.0000000000000000, -0.0000024700000000, -0.0017932200000000 ] - [ 0.0002343900000000, 0.0001353200000000, -0.0019792500000000 ] - [ -0.0002343900000000, 0.0001353200000000, -0.0019792500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023593400000000 ] - [ 0.0000000000000000, -0.0002706500000000, -0.0019792500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014712900000000 ] - [ 0.0000000000000000, 0.0002144500000000, -0.0019105500000000 ] - [ -0.0001857200000000, -0.0001072300000000, -0.0019105500000000 ] - [ 0.0001857200000000, -0.0001072300000000, -0.0019105500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019311900000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0019273500000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0019273500000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0019273500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0202780300000000 ] - [ 0.0000000000000000, -0.0010740200000000, -0.0026209800000000 ] - [ 0.0009301300000000, 0.0005370100000000, -0.0026209800000000 ] - [ -0.0009301300000000, 0.0005370100000000, -0.0026209800000000 ] - [ -0.0112583200000000, -0.0064999900000000, -0.0056004000000000 ] - [ 0.0112583200000000, -0.0064999900000000, -0.0056004000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018193600000000 ] - [ 0.0000000000000000, 0.0129999900000000, -0.0056004000000000 ] - [ -0.0000343700000000, 0.0000198400000000, 0.0004075700000000 ] - [ 0.0000343700000000, 0.0000198400000000, 0.0004075700000000 ] - [ 0.0000000000000000, -0.0000396800000000, 0.0004075700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003844700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004709800000000 ] - [ 0.0000000000000000, -0.0000008300000000, 0.0004420800000000 ] - [ 0.0000007200000000, 0.0000004100000000, 0.0004420800000000 ] - [ -0.0000007200000000, 0.0000004100000000, 0.0004420800000000 ] - [ 0.0000059400000000, 0.0000034300000000, 0.0004060400000000 ] - [ -0.0000059400000000, 0.0000034300000000, 0.0004060400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004026200000000 ] - [ 0.0000000000000000, -0.0000068600000000, 0.0004060400000000 ] - [ 0.0000084300000000, -0.0000048700000000, 0.0004422000000000 ] - [ -0.0000084300000000, -0.0000048700000000, 0.0004422000000000 ] - [ 0.0000000000000000, 0.0000097400000000, 0.0004422000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004612400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0830053300000000 ] - [ 0.0000000000000000, 0.0002030600000000, 0.0046762800000000 ] - [ -0.0001758600000000, -0.0001015300000000, 0.0046762800000000 ] - [ 0.0001758600000000, -0.0001015300000000, 0.0046762800000000 ] - [ -0.0042431900000000, -0.0024498100000000, -0.0055848800000000 ] - [ 0.0042431900000000, -0.0024498100000000, -0.0055848800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022407900000000 ] - [ 0.0000000000000000, 0.0048996100000000, -0.0055848800000000 ] - [ 0.0000085900000000, -0.0000049600000000, -0.0008790400000000 ] - [ -0.0000085900000000, -0.0000049600000000, -0.0008790400000000 ] - [ 0.0000000000000000, 0.0000099200000000, -0.0008790400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008691300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009819800000000 ] - [ 0.0000000000000000, 0.0000203600000000, -0.0008493500000000 ] - [ -0.0000176300000000, -0.0000101800000000, -0.0008493500000000 ] - [ 0.0000176300000000, -0.0000101800000000, -0.0008493500000000 ] - [ 0.0000203700000000, 0.0000117600000000, -0.0008776800000000 ] - [ -0.0000203700000000, 0.0000117600000000, -0.0008776800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008709900000000 ] - [ 0.0000000000000000, -0.0000235200000000, -0.0008776800000000 ] - [ -0.0000019500000000, 0.0000011300000000, -0.0008695700000000 ] - [ 0.0000019500000000, 0.0000011300000000, -0.0008695700000000 ] - [ 0.0000000000000000, -0.0000022600000000, -0.0008695700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008607700000000 ] - [ 0.0052157600000000, 0.0030113200000000, -0.0025401900000000 ] - [ -0.0052157600000000, 0.0030113200000000, -0.0025401900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003887600000000 ] - [ 0.0000000000000000, -0.0060226400000000, -0.0025401900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008051200000000 ] - [ 0.0000000000000000, 0.0019691400000000, -0.0016476000000000 ] - [ -0.0017053200000000, -0.0009845700000000, -0.0016476000000000 ] - [ 0.0017053200000000, -0.0009845700000000, -0.0016476000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014111200000000 ] - [ 0.0000000000000000, 0.0000053100000000, -0.0014121300000000 ] - [ -0.0000046000000000, -0.0000026500000000, -0.0014121300000000 ] - [ 0.0000046000000000, -0.0000026500000000, -0.0014121300000000 ] - [ -0.0003074300000000, 0.0001775000000000, -0.0018391900000000 ] - [ 0.0003074300000000, 0.0001775000000000, -0.0018391900000000 ] - [ 0.0000000000000000, -0.0003549900000000, -0.0018391900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004635500000000 ] - [ 0.0001632500000000, -0.0000942500000000, -0.0011329800000000 ] - [ -0.0001632500000000, -0.0000942500000000, -0.0011329800000000 ] - [ 0.0000000000000000, 0.0001885000000000, -0.0011329800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021656500000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0014021100000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0014021100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014053800000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0014021100000000 ] - [ 0.0008476100000000, -0.0004893700000000, -0.0081299100000000 ] - [ -0.0008476100000000, -0.0004893700000000, -0.0081299100000000 ] - [ 0.0000000000000000, 0.0009787300000000, -0.0081299100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047575400000000 ] - [ 0.0011939800000000, -0.0006893400000000, 0.0014878800000000 ] - [ -0.0011939800000000, -0.0006893400000000, 0.0014878800000000 ] - [ 0.0000000000000000, 0.0013786800000000, 0.0014878800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023669100000000 ] - [ -0.0000018100000000, -0.0000010400000000, 0.0019181800000000 ] - [ 0.0000018100000000, -0.0000010400000000, 0.0019181800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019226300000000 ] - [ 0.0000000000000000, 0.0000020900000000, 0.0019181800000000 ] - [ -0.0002361500000000, -0.0001363400000000, 0.0018469700000000 ] - [ 0.0002361500000000, -0.0001363400000000, 0.0018469700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022232700000000 ] - [ 0.0000000000000000, 0.0002726800000000, 0.0018469700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016004300000000 ] - [ 0.0000000000000000, -0.0002114400000000, 0.0020430400000000 ] - [ 0.0001831100000000, 0.0001057200000000, 0.0020430400000000 ] - [ -0.0001831100000000, 0.0001057200000000, 0.0020430400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017893000000000 ] - [ 0.0000000000000000, 0.0000040300000000, 0.0017856000000000 ] - [ -0.0000034900000000, -0.0000020100000000, 0.0017856000000000 ] - [ 0.0000034900000000, -0.0000020100000000, 0.0017856000000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002244600000000, 0.0006081900000000, 0.0014689500000000 ] - [ 0.0002265800000000, -0.0006098100000000, -0.0015040500000000 ] - [ 0.0011131400000000, -0.0000050000000000, -0.0000152600000000 ] - [ -0.0008292900000000, -0.0000001700000000, -0.0000245900000000 ] - [ 0.0015357700000000, 0.0000045600000000, 0.0000160300000000 ] - [ -0.0013393500000000, -0.0000037200000000, 0.0000252800000000 ] - [ -0.0000748800000000, 0.0007298300000000, 0.0005195100000000 ] - [ -0.0000935900000000, -0.0007195300000000, -0.0004753900000000 ] - [ 0.0000430800000000, 0.0000004300000000, -0.0000186700000000 ] - [ 0.0001637400000000, -0.0000019300000000, -0.0000191900000000 ] - [ 0.0000324000000000, 0.0000044000000000, -0.0003304500000000 ] - [ 0.0000277400000000, -0.0000105800000000, 0.0002884800000000 ] - [ -0.0000215200000000, 0.0000640800000000, 0.0000175000000000 ] - [ -0.0000184900000000, -0.0000618000000000, 0.0000260400000000 ] - [ 0.0001567100000000, 0.0000020600000000, 0.0000201600000000 ] - [ -0.0001290400000000, 0.0000037600000000, 0.0000217500000000 ] - [ 0.0000038800000000, -0.0000018000000000, -0.0000191900000000 ] - [ 0.0000020500000000, -0.0000019700000000, -0.0000195800000000 ] - [ 0.0000029400000000, -0.0000013900000000, -0.0000202300000000 ] - [ 0.0000026100000000, -0.0000022500000000, -0.0000187400000000 ] - [ 0.0000006700000000, 0.0000021200000000, 0.0000212000000000 ] - [ -0.0000058100000000, 0.0000019000000000, 0.0000215200000000 ] - [ -0.0000024000000000, 0.0000036300000000, 0.0000194000000000 ] - [ -0.0000028100000000, -0.0000001700000000, 0.0000237000000000 ] - [ 0.0015332500000000, 0.0019319400000000, -0.0052515200000000 ] - [ 0.0015399000000000, -0.0019237100000000, 0.0052201800000000 ] - [ 0.0056059500000000, -0.0000250000000000, -0.0000291700000000 ] - [ -0.0018024300000000, 0.0000030300000000, 0.0000111200000000 ] - [ -0.0001337600000000, 0.0000015300000000, 0.0000029200000000 ] - [ 0.0006910600000000, 0.0000011800000000, 0.0000065800000000 ] - [ 0.0002398300000000, -0.0002552200000000, 0.0017035200000000 ] - [ 0.0002448400000000, 0.0002629300000000, -0.0017006100000000 ] - [ -0.0000168900000000, -0.0000032700000000, -0.0000046800000000 ] - [ -0.0000249800000000, -0.0000044500000000, -0.0000100200000000 ] - [ 0.0000178600000000, -0.0000213600000000, -0.0001697300000000 ] - [ 0.0000157700000000, 0.0000175700000000, 0.0001588700000000 ] - [ -0.0003692400000000, 0.0000335500000000, -0.0003063900000000 ] - [ -0.0003536500000000, -0.0000369500000000, 0.0003104400000000 ] - [ 0.0004239700000000, 0.0000018900000000, 0.0000088900000000 ] - [ -0.0004225200000000, 0.0000115400000000, -0.0000007200000000 ] - [ 0.0000079000000000, -0.0000024400000000, -0.0000054600000000 ] - [ -0.0000010900000000, -0.0000034800000000, -0.0000046300000000 ] - [ 0.0000037200000000, 0.0000001600000000, -0.0000015700000000 ] - [ 0.0000020100000000, -0.0000044100000000, -0.0000082300000000 ] - [ -0.0000046000000000, 0.0000021000000000, 0.0000023700000000 ] - [ -0.0000020600000000, 0.0000025500000000, 0.0000003600000000 ] - [ -0.0000038200000000, 0.0000020800000000, 0.0000027200000000 ] - [ -0.0000030700000000, 0.0000034100000000, 0.0000017000000000 ] - [ -0.0867918400000000, 0.0010807500000000, 0.0004197200000000 ] - [ 0.0112336900000000, 0.0000221300000000, 0.0000094700000000 ] - [ -0.0007900000000000, -0.0069877100000000, 0.0009368400000000 ] - [ -0.0008037400000000, 0.0069028100000000, -0.0009113700000000 ] - [ 0.0001242600000000, -0.0003115600000000, 0.0000238000000000 ] - [ 0.0001263400000000, 0.0003111000000000, -0.0000219900000000 ] - [ -0.0004204900000000, 0.0000000400000000, 0.0000009100000000 ] - [ 0.0006645500000000, 0.0000011000000000, 0.0000003500000000 ] - [ 0.0000021900000000, -0.0000225100000000, -0.0000031000000000 ] - [ 0.0000007000000000, 0.0000240000000000, -0.0000087600000000 ] - [ -0.0000410300000000, -0.0000000700000000, -0.0000056200000000 ] - [ 0.0000417600000000, -0.0000009400000000, -0.0000053100000000 ] - [ -0.0029666300000000, -0.0000648900000000, -0.0000263600000000 ] - [ -0.0013258100000000, 0.0000095200000000, 0.0000171200000000 ] - [ 0.0093009300000000, -0.0071251300000000, 0.0129943600000000 ] - [ 0.0092931000000000, 0.0070363600000000, -0.0127956300000000 ] - [ 0.0000419800000000, -0.0000000700000000, -0.0000062300000000 ] - [ -0.0000405300000000, -0.0000000900000000, -0.0000063800000000 ] - [ 0.0000019500000000, 0.0000231300000000, 0.0001052900000000 ] - [ 0.0000017600000000, -0.0000232500000000, -0.0001176200000000 ] - [ -0.0000029400000000, -0.0000002700000000, 0.0000053300000000 ] - [ 0.0000030100000000, -0.0000003800000000, 0.0000048800000000 ] - [ 0.0000008000000000, -0.0000012400000000, -0.0000013700000000 ] - [ 0.0000005100000000, 0.0000014500000000, 0.0000114100000000 ] - [ 0.0083757300000000, 0.0000335700000000, 0.0000407000000000 ] - [ 0.0000139400000000, -0.0000219800000000, 0.0000795200000000 ] - [ 0.0193262700000000, -0.0063370400000000, -0.0022198500000000 ] - [ 0.0178423000000000, 0.0054550300000000, 0.0018078300000000 ] - [ 0.0006933800000000, 0.0000008100000000, -0.0000629800000000 ] - [ -0.0008672400000000, 0.0000003600000000, -0.0000615600000000 ] - [ -0.0000910100000000, 0.0004520600000000, -0.0003446400000000 ] - [ -0.0000917000000000, -0.0004541100000000, 0.0002174800000000 ] - [ -0.0000705400000000, -0.0000006200000000, 0.0000666700000000 ] - [ 0.0000618300000000, -0.0000019500000000, 0.0000682300000000 ] - [ -0.0000020100000000, -0.0000361500000000, 0.0001135200000000 ] - [ -0.0000042900000000, 0.0000388800000000, 0.0000273000000000 ] - [ 0.0157598900000000, -0.0000137700000000, -0.0000657100000000 ] - [ -0.0068121100000000, -0.0000047300000000, -0.0000992800000000 ] - [ -0.0000170300000000, 0.0039371400000000, -0.0016663300000000 ] - [ 0.0000062600000000, -0.0039227200000000, 0.0015018600000000 ] - [ 0.0000027100000000, 0.0000221400000000, 0.0000298000000000 ] - [ 0.0000062800000000, -0.0000236900000000, 0.0001102000000000 ] - [ 0.0000418700000000, 0.0000001300000000, 0.0000713500000000 ] - [ -0.0000352300000000, 0.0000021900000000, 0.0000697000000000 ] - [ 0.0000006000000000, 0.0000036700000000, -0.0000683200000000 ] - [ -0.0000010800000000, 0.0000008600000000, -0.0000621400000000 ] - [ 0.0000028000000000, -0.0000016700000000, -0.0000672900000000 ] - [ -0.0000026700000000, -0.0000026700000000, -0.0000669200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004578000000000, -0.0002643100000000, -0.0007415700000000 ] - [ 0.0004578000000000, -0.0002643100000000, -0.0007415700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002244800000000 ] - [ 0.0000000000000000, 0.0005286300000000, -0.0007415700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011582100000000 ] - [ 0.0000000000000000, -0.0014562500000000, 0.0001274200000000 ] - [ 0.0012611500000000, 0.0007281300000000, 0.0001274200000000 ] - [ -0.0012611500000000, 0.0007281300000000, 0.0001274200000000 ] - [ 0.0000000000000000, -0.0003690000000000, -0.0007308000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007969800000000 ] - [ -0.0003195700000000, 0.0001845000000000, -0.0007308000000000 ] - [ 0.0003195700000000, 0.0001845000000000, -0.0007308000000000 ] - [ 0.0003426900000000, 0.0001978500000000, -0.0006891600000000 ] - [ -0.0003426900000000, 0.0001978500000000, -0.0006891600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004394200000000 ] - [ 0.0000000000000000, -0.0003957100000000, -0.0006891600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007131200000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0007136900000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0007136900000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0007136900000000 ] - [ 0.0000000000000000, 0.0000007600000000, -0.0006729000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006728400000000 ] - [ 0.0000006500000000, -0.0000003800000000, -0.0006729000000000 ] - [ -0.0000006500000000, -0.0000003800000000, -0.0006729000000000 ] - [ -0.0017096500000000, -0.0009870700000000, 0.0025315600000000 ] - [ 0.0017096500000000, -0.0009870700000000, 0.0025315600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004145000000000 ] - [ 0.0000000000000000, 0.0019741300000000, 0.0025315600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008058000000000 ] - [ 0.0000000000000000, 0.0002540100000000, 0.0016639300000000 ] - [ -0.0002199800000000, -0.0001270000000000, 0.0016639300000000 ] - [ 0.0002199800000000, -0.0001270000000000, 0.0016639300000000 ] - [ 0.0000000000000000, 0.0000166900000000, 0.0011285700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021667800000000 ] - [ 0.0000144500000000, -0.0000083400000000, 0.0011285700000000 ] - [ -0.0000144500000000, -0.0000083400000000, 0.0011285700000000 ] - [ 0.0019474800000000, 0.0011243800000000, 0.0018566800000000 ] - [ -0.0019474800000000, 0.0011243800000000, 0.0018566800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004622100000000 ] - [ 0.0000000000000000, -0.0022487600000000, 0.0018566800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014123500000000 ] - [ 0.0000000000000000, -0.0000026500000000, 0.0014132200000000 ] - [ 0.0000022900000000, 0.0000013200000000, 0.0014132200000000 ] - [ -0.0000022900000000, 0.0000013200000000, 0.0014132200000000 ] - [ 0.0000000000000000, -0.0000001800000000, 0.0014193000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014192600000000 ] - [ -0.0000001600000000, 0.0000000900000000, 0.0014193000000000 ] - [ 0.0000001600000000, 0.0000000900000000, 0.0014193000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1012844400000000 ] - [ 0.0000000000000000, -0.0010729500000000, -0.0077771000000000 ] - [ 0.0009292000000000, 0.0005364800000000, -0.0077771000000000 ] - [ -0.0009292000000000, 0.0005364800000000, -0.0077771000000000 ] - [ 0.0000238400000000, 0.0000137700000000, 0.0023139100000000 ] - [ -0.0000238400000000, 0.0000137700000000, 0.0023139100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022748100000000 ] - [ 0.0000000000000000, -0.0000275300000000, 0.0023139100000000 ] - [ -0.0001122700000000, -0.0000648200000000, 0.0022992400000000 ] - [ 0.0001122700000000, -0.0000648200000000, 0.0022992400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022612000000000 ] - [ 0.0000000000000000, 0.0001296400000000, 0.0022992400000000 ] - [ 0.0000000000000000, 0.0149592000000000, -0.0021056700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0056048100000000 ] - [ 0.0129550500000000, -0.0074796000000000, -0.0021056700000000 ] - [ -0.0129550500000000, -0.0074796000000000, -0.0021056700000000 ] - [ 0.0000000000000000, -0.0000032000000000, 0.0022988400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022621900000000 ] - [ -0.0000027700000000, 0.0000016000000000, 0.0022988400000000 ] - [ 0.0000027700000000, 0.0000016000000000, 0.0022988400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022612900000000 ] - [ 0.0000000000000000, 0.0000074200000000, 0.0023147000000000 ] - [ -0.0000064200000000, -0.0000037100000000, 0.0023147000000000 ] - [ 0.0000064200000000, -0.0000037100000000, 0.0023147000000000 ] - [ 0.0000000000000000, -0.0057369000000000, 0.0208634000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0090312600000000 ] - [ -0.0049683000000000, 0.0028684500000000, 0.0208634000000000 ] - [ 0.0049683000000000, 0.0028684500000000, 0.0208634000000000 ] - [ 0.0000000000000000, -0.0001788900000000, -0.0029840200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032376800000000 ] - [ -0.0001549200000000, 0.0000894400000000, -0.0029840200000000 ] - [ 0.0001549200000000, 0.0000894400000000, -0.0029840200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028487000000000 ] - [ 0.0000000000000000, 0.0002396500000000, -0.0030003500000000 ] - [ -0.0002075400000000, -0.0001198200000000, -0.0030003500000000 ] - [ 0.0002075400000000, -0.0001198200000000, -0.0030003500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0383103600000000 ] - [ 0.0000000000000000, -0.0025584500000000, 0.0051976000000000 ] - [ 0.0022156900000000, 0.0012792300000000, 0.0051976000000000 ] - [ -0.0022156900000000, 0.0012792300000000, 0.0051976000000000 ] - [ 0.0000037600000000, 0.0000021700000000, -0.0029558200000000 ] - [ -0.0000037600000000, 0.0000021700000000, -0.0029558200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029415500000000 ] - [ 0.0000000000000000, -0.0000043500000000, -0.0029558200000000 ] - [ 0.0000104900000000, 0.0000060600000000, -0.0030807700000000 ] - [ -0.0000104900000000, 0.0000060600000000, -0.0030807700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030894100000000 ] - [ 0.0000000000000000, -0.0000121100000000, -0.0030807700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004586800000000, 0.0002648200000000, 0.0006952400000000 ] - [ -0.0004586800000000, 0.0002648200000000, 0.0006952400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001649900000000 ] - [ 0.0000000000000000, -0.0005296300000000, 0.0006952400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011940600000000 ] - [ 0.0000000000000000, 0.0014788600000000, -0.0000968600000000 ] - [ -0.0012807300000000, -0.0007394300000000, -0.0000968600000000 ] - [ 0.0012807300000000, -0.0007394300000000, -0.0000968600000000 ] - [ 0.0000000000000000, 0.0003615400000000, 0.0006840000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007496300000000 ] - [ 0.0003131000000000, -0.0001807700000000, 0.0006840000000000 ] - [ -0.0003131000000000, -0.0001807700000000, 0.0006840000000000 ] - [ -0.0003385700000000, -0.0001954700000000, 0.0007232800000000 ] - [ 0.0003385700000000, -0.0001954700000000, 0.0007232800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004832600000000 ] - [ 0.0000000000000000, 0.0003909400000000, 0.0007232800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006681600000000 ] - [ 0.0000000000000000, -0.0000013400000000, 0.0006682100000000 ] - [ 0.0000011600000000, 0.0000006700000000, 0.0006682100000000 ] - [ -0.0000011600000000, 0.0000006700000000, 0.0006682100000000 ] - [ 0.0000000000000000, 0.0000001900000000, 0.0007075000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007069000000000 ] - [ 0.0000001700000000, -0.0000001000000000, 0.0007075000000000 ] - [ -0.0000001700000000, -0.0000001000000000, 0.0007075000000000 ] - [ 0.0017317700000000, 0.0009998400000000, -0.0025574200000000 ] - [ -0.0017317700000000, 0.0009998400000000, -0.0025574200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003560000000000 ] - [ 0.0000000000000000, -0.0019996700000000, -0.0025574200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008040000000000 ] - [ 0.0000000000000000, -0.0002608900000000, -0.0016395300000000 ] - [ 0.0002259400000000, 0.0001304500000000, -0.0016395300000000 ] - [ -0.0002259400000000, 0.0001304500000000, -0.0016395300000000 ] - [ 0.0000000000000000, -0.0000178000000000, -0.0011358000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021595900000000 ] - [ -0.0000154200000000, 0.0000089000000000, -0.0011358000000000 ] - [ 0.0000154200000000, 0.0000089000000000, -0.0011358000000000 ] - [ -0.0019212800000000, -0.0011092500000000, -0.0018297200000000 ] - [ 0.0019212800000000, -0.0011092500000000, -0.0018297200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004597500000000 ] - [ 0.0000000000000000, 0.0022185000000000, -0.0018297200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014115300000000 ] - [ 0.0000000000000000, -0.0000016700000000, -0.0014120600000000 ] - [ 0.0000014400000000, 0.0000008300000000, -0.0014120600000000 ] - [ -0.0000014400000000, 0.0000008300000000, -0.0014120600000000 ] - [ 0.0000000000000000, 0.0000008600000000, -0.0013999800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014049100000000 ] - [ 0.0000007500000000, -0.0000004300000000, -0.0013999800000000 ] - [ -0.0000007500000000, -0.0000004300000000, -0.0013999800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0983275800000000 ] - [ 0.0000000000000000, 0.0010607200000000, 0.0077152900000000 ] - [ -0.0009186100000000, -0.0005303600000000, 0.0077152900000000 ] - [ 0.0009186100000000, -0.0005303600000000, 0.0077152900000000 ] - [ -0.0000217100000000, -0.0000125400000000, -0.0022923100000000 ] - [ 0.0000217100000000, -0.0000125400000000, -0.0022923100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022533600000000 ] - [ 0.0000000000000000, 0.0000250700000000, -0.0022923100000000 ] - [ 0.0001110400000000, 0.0000641100000000, -0.0022886500000000 ] - [ -0.0001110400000000, 0.0000641100000000, -0.0022886500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022498400000000 ] - [ 0.0000000000000000, -0.0001282100000000, -0.0022886500000000 ] - [ 0.0000000000000000, -0.0148191000000000, 0.0020240000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055595600000000 ] - [ -0.0128337200000000, 0.0074095500000000, 0.0020240000000000 ] - [ 0.0128337200000000, 0.0074095500000000, 0.0020240000000000 ] - [ 0.0000000000000000, 0.0000029000000000, -0.0022894500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022490800000000 ] - [ 0.0000025200000000, -0.0000014500000000, -0.0022894500000000 ] - [ -0.0000025200000000, -0.0000014500000000, -0.0022894500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022329900000000 ] - [ 0.0000000000000000, -0.0000074000000000, -0.0022848700000000 ] - [ 0.0000064100000000, 0.0000037000000000, -0.0022848700000000 ] - [ -0.0000064100000000, 0.0000037000000000, -0.0022848700000000 ] - [ 0.0000000000000000, 0.0059476400000000, -0.0206405700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0088823800000000 ] - [ 0.0051508100000000, -0.0029738200000000, -0.0206405700000000 ] - [ -0.0051508100000000, -0.0029738200000000, -0.0206405700000000 ] - [ 0.0000000000000000, 0.0001727200000000, 0.0028289200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030856500000000 ] - [ 0.0001495800000000, -0.0000863600000000, 0.0028289200000000 ] - [ -0.0001495800000000, -0.0000863600000000, 0.0028289200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029551600000000 ] - [ 0.0000000000000000, -0.0002366800000000, 0.0031075200000000 ] - [ 0.0002049700000000, 0.0001183400000000, 0.0031075200000000 ] - [ -0.0002049700000000, 0.0001183400000000, 0.0031075200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0354768500000000 ] - [ 0.0000000000000000, 0.0025527700000000, -0.0052536700000000 ] - [ -0.0022107700000000, -0.0012763900000000, -0.0052536700000000 ] - [ 0.0022107700000000, -0.0012763900000000, -0.0052536700000000 ] - [ -0.0000077700000000, -0.0000044900000000, 0.0030668300000000 ] - [ 0.0000077700000000, -0.0000044900000000, 0.0030668300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030529200000000 ] - [ 0.0000000000000000, 0.0000089700000000, 0.0030668300000000 ] - [ -0.0000083400000000, -0.0000048100000000, 0.0029214000000000 ] - [ 0.0000083400000000, -0.0000048100000000, 0.0029214000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029285200000000 ] - [ 0.0000000000000000, 0.0000096300000000, 0.0029214000000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000946500000000, 0.0000732200000000, -0.0037577800000000 ] - [ -0.0001213600000000, -0.0000842600000000, 0.0037044100000000 ] - [ 0.0000284800000000, -0.0000010500000000, -0.0000218600000000 ] - [ 0.0004458900000000, -0.0000049900000000, -0.0000163900000000 ] - [ -0.0050547400000000, 0.0000094300000000, 0.0000425700000000 ] - [ 0.0053047100000000, 0.0000266300000000, 0.0000142700000000 ] - [ 0.0007663800000000, -0.0033519200000000, 0.0039877500000000 ] - [ 0.0007722400000000, 0.0033730600000000, -0.0039793200000000 ] - [ -0.0000839900000000, -0.0000024900000000, -0.0000264100000000 ] - [ 0.0000840700000000, -0.0000037000000000, -0.0000216600000000 ] - [ 0.0000085300000000, -0.0000450600000000, -0.0000485000000000 ] - [ 0.0000068900000000, 0.0000430300000000, 0.0000039000000000 ] - [ 0.0000123600000000, 0.0000654800000000, 0.0000709300000000 ] - [ 0.0000096700000000, -0.0000617600000000, -0.0000324000000000 ] - [ 0.0001212500000000, 0.0000030200000000, 0.0000192800000000 ] - [ -0.0001269400000000, 0.0000014700000000, 0.0000192100000000 ] - [ 0.0000003500000000, -0.0000019900000000, -0.0000216100000000 ] - [ 0.0000054400000000, -0.0000019900000000, -0.0000219700000000 ] - [ 0.0000029000000000, -0.0000032100000000, -0.0000203900000000 ] - [ 0.0000028700000000, -0.0000002900000000, -0.0000234300000000 ] - [ -0.0000066400000000, 0.0000022000000000, 0.0000185500000000 ] - [ 0.0000003800000000, 0.0000019000000000, 0.0000188800000000 ] - [ -0.0000027000000000, -0.0000002700000000, 0.0000228600000000 ] - [ -0.0000032200000000, 0.0000035900000000, 0.0000148900000000 ] - [ 0.0054559800000000, -0.0030565300000000, -0.0010557800000000 ] - [ 0.0052105800000000, 0.0029218200000000, 0.0008674400000000 ] - [ 0.0001564300000000, -0.0000853500000000, 0.0000466600000000 ] - [ 0.0000135200000000, -0.0000014400000000, -0.0000100600000000 ] - [ 0.0012748400000000, 0.0000068000000000, 0.0000199200000000 ] - [ -0.0016781300000000, -0.0000055600000000, -0.0000096800000000 ] - [ -0.0001325100000000, 0.0008130500000000, -0.0011850400000000 ] - [ -0.0001369700000000, -0.0008148100000000, 0.0012050500000000 ] - [ 0.0000236500000000, -0.0000030600000000, -0.0000024800000000 ] - [ 0.0000139300000000, -0.0000040700000000, 0.0000004700000000 ] - [ 0.0000135300000000, -0.0000027800000000, -0.0001869700000000 ] - [ 0.0000116700000000, -0.0000012800000000, 0.0001839000000000 ] - [ 0.0000442700000000, 0.0003485300000000, -0.0002266700000000 ] - [ 0.0000362000000000, -0.0003393700000000, 0.0002422500000000 ] - [ 0.0006359900000000, 0.0000032100000000, 0.0000059900000000 ] - [ -0.0006700300000000, -0.0000010600000000, 0.0000074800000000 ] - [ -0.0000034600000000, -0.0000023600000000, -0.0000004100000000 ] - [ 0.0000117200000000, -0.0000034400000000, 0.0000009000000000 ] - [ 0.0000047700000000, -0.0000064300000000, -0.0000029600000000 ] - [ 0.0000029700000000, 0.0000020600000000, 0.0000032500000000 ] - [ -0.0000031600000000, 0.0000021000000000, 0.0000069000000000 ] - [ -0.0000039600000000, 0.0000029500000000, 0.0000052600000000 ] - [ -0.0000036600000000, 0.0000033200000000, 0.0000097500000000 ] - [ -0.0000022100000000, 0.0000017000000000, 0.0000043600000000 ] - [ 0.0083756800000000, -0.0000907900000000, 0.0000001700000000 ] - [ 0.0000142100000000, 0.0000227200000000, -0.0000163700000000 ] - [ 0.0178322100000000, -0.0054689100000000, -0.0048434500000000 ] - [ 0.0193383700000000, 0.0063242100000000, 0.0052852600000000 ] - [ -0.0000945000000000, 0.0004516900000000, -0.0001455500000000 ] - [ -0.0000897600000000, -0.0004538300000000, 0.0001594600000000 ] - [ 0.0006920900000000, -0.0000017100000000, 0.0000064100000000 ] - [ -0.0008676000000000, 0.0000005200000000, 0.0000098300000000 ] - [ 0.0000047500000000, -0.0000223900000000, -0.0000033600000000 ] - [ 0.0000051000000000, 0.0000235900000000, 0.0000088900000000 ] - [ -0.0000348300000000, -0.0000005200000000, 0.0000028600000000 ] - [ 0.0000423500000000, -0.0000003200000000, 0.0000031400000000 ] - [ 0.0157595000000000, 0.0000135500000000, 0.0000225700000000 ] - [ -0.0068119500000000, -0.0000020000000000, -0.0000262700000000 ] - [ 0.0000183000000000, 0.0039159800000000, 0.0022086800000000 ] - [ -0.0000297200000000, -0.0039432800000000, -0.0022189200000000 ] - [ -0.0000694400000000, -0.0000000900000000, 0.0000021600000000 ] - [ 0.0000621900000000, 0.0000000900000000, 0.0000021400000000 ] - [ -0.0000027500000000, -0.0000376400000000, -0.0002046100000000 ] - [ -0.0000028300000000, 0.0000374200000000, 0.0002082900000000 ] - [ -0.0000020900000000, -0.0000001900000000, 0.0000116000000000 ] - [ 0.0000017600000000, -0.0000003800000000, 0.0000116700000000 ] - [ -0.0000001300000000, -0.0000009100000000, 0.0000027800000000 ] - [ -0.0000005200000000, 0.0000011800000000, 0.0000212100000000 ] - [ -0.1135589600000000, -0.0007184500000000, -0.0003638700000000 ] - [ 0.0376202100000000, -0.0000128200000000, 0.0000656000000000 ] - [ 0.0026971800000000, -0.0200807400000000, 0.0044925900000000 ] - [ 0.0028047200000000, 0.0201807500000000, -0.0042991700000000 ] - [ -0.0006571200000000, 0.0000024400000000, -0.0000755100000000 ] - [ 0.0008764400000000, -0.0000036000000000, -0.0000688000000000 ] - [ 0.0000370700000000, -0.0004870300000000, -0.0000028800000000 ] - [ 0.0000250200000000, 0.0004891900000000, -0.0001433100000000 ] - [ -0.0000802600000000, -0.0000006500000000, 0.0000564100000000 ] - [ 0.0000740300000000, 0.0000002100000000, 0.0000566600000000 ] - [ -0.0000030600000000, -0.0000448200000000, 0.0000845100000000 ] - [ -0.0000014800000000, 0.0000453000000000, 0.0000313900000000 ] - [ -0.0005468100000000, 0.0000402600000000, -0.0001284600000000 ] - [ -0.0007045600000000, -0.0000142500000000, -0.0000464000000000 ] - [ 0.0025003200000000, -0.0017312200000000, -0.0167960300000000 ] - [ 0.0024329600000000, 0.0017486900000000, 0.0168184000000000 ] - [ -0.0000037900000000, -0.0000458300000000, 0.0001439800000000 ] - [ -0.0000012700000000, 0.0000444100000000, -0.0000254400000000 ] - [ -0.0000807400000000, 0.0000002800000000, 0.0000597400000000 ] - [ 0.0000738300000000, 0.0000017300000000, 0.0000585800000000 ] - [ 0.0000011400000000, 0.0000039700000000, -0.0000778800000000 ] - [ -0.0000004100000000, -0.0000016100000000, -0.0000721000000000 ] - [ 0.0000051800000000, -0.0000006300000000, -0.0000761500000000 ] - [ -0.0000041700000000, -0.0000015600000000, -0.0000757400000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001252400000000, -0.0000723100000000, 0.0015202400000000 ] - [ -0.0001252400000000, -0.0000723100000000, 0.0015202400000000 ] - [ 0.0000000000000000, 0.0001446200000000, 0.0015202400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007153800000000 ] - [ 0.0000000000000000, 0.0038923700000000, 0.0033789900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034059500000000 ] - [ 0.0033708900000000, -0.0019461900000000, 0.0033789900000000 ] - [ -0.0033708900000000, -0.0019461900000000, 0.0033789900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016117300000000 ] - [ 0.0000000000000000, 0.0001903900000000, 0.0005682200000000 ] - [ -0.0001648900000000, -0.0000952000000000, 0.0005682200000000 ] - [ 0.0001648900000000, -0.0000952000000000, 0.0005682200000000 ] - [ -0.0001940700000000, 0.0001120500000000, 0.0009872100000000 ] - [ 0.0001940700000000, 0.0001120500000000, 0.0009872100000000 ] - [ 0.0000000000000000, -0.0002240900000000, 0.0009872100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009268400000000 ] - [ 0.0000000000000000, 0.0000029500000000, 0.0008892100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008889500000000 ] - [ 0.0000025500000000, -0.0000014700000000, 0.0008892100000000 ] - [ -0.0000025500000000, -0.0000014700000000, 0.0008892100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009283200000000 ] - [ 0.0000000000000000, -0.0000028000000000, 0.0009317200000000 ] - [ 0.0000024200000000, 0.0000014000000000, 0.0009317200000000 ] - [ -0.0000024200000000, 0.0000014000000000, 0.0009317200000000 ] - [ -0.0050036200000000, 0.0028888400000000, 0.0081876000000000 ] - [ 0.0050036200000000, 0.0028888400000000, 0.0081876000000000 ] - [ 0.0000000000000000, -0.0057776800000000, 0.0081876000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0048310100000000 ] - [ 0.0000000000000000, -0.0006089100000000, -0.0015493800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024653800000000 ] - [ -0.0005273300000000, 0.0003044600000000, -0.0015493800000000 ] - [ 0.0005273300000000, 0.0003044600000000, -0.0015493800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015391400000000 ] - [ 0.0000000000000000, -0.0000424100000000, -0.0019828700000000 ] - [ 0.0000367300000000, 0.0000212100000000, -0.0019828700000000 ] - [ -0.0000367300000000, 0.0000212100000000, -0.0019828700000000 ] - [ -0.0005711700000000, 0.0003297700000000, -0.0019154600000000 ] - [ 0.0005711700000000, 0.0003297700000000, -0.0019154600000000 ] - [ 0.0000000000000000, -0.0006595300000000, -0.0019154600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022939900000000 ] - [ 0.0000000000000000, 0.0000052000000000, -0.0018614600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018630800000000 ] - [ 0.0000045100000000, -0.0000026000000000, -0.0018614600000000 ] - [ -0.0000045100000000, -0.0000026000000000, -0.0018614600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018577900000000 ] - [ 0.0000000000000000, 0.0000001900000000, -0.0018546900000000 ] - [ -0.0000001600000000, -0.0000000900000000, -0.0018546900000000 ] - [ 0.0000001600000000, -0.0000000900000000, -0.0018546900000000 ] - [ 0.0000000000000000, -0.0024056500000000, 0.0207903600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0089554100000000 ] - [ -0.0020833500000000, 0.0012028200000000, 0.0207903600000000 ] - [ 0.0020833500000000, 0.0012028200000000, 0.0207903600000000 ] - [ -0.0002840100000000, 0.0001639700000000, -0.0029061100000000 ] - [ 0.0002840100000000, 0.0001639700000000, -0.0029061100000000 ] - [ 0.0000000000000000, -0.0003279400000000, -0.0029061100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031603600000000 ] - [ 0.0000403000000000, -0.0000232700000000, -0.0030188200000000 ] - [ -0.0000403000000000, -0.0000232700000000, -0.0030188200000000 ] - [ 0.0000000000000000, 0.0000465400000000, -0.0030188200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030039900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0384130500000000 ] - [ 0.0000000000000000, 0.0018283500000000, 0.0052500100000000 ] - [ -0.0015834000000000, -0.0009141800000000, 0.0052500100000000 ] - [ 0.0015834000000000, -0.0009141800000000, 0.0052500100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029072600000000 ] - [ 0.0000000000000000, -0.0000491600000000, -0.0030615400000000 ] - [ 0.0000425800000000, 0.0000245800000000, -0.0030615400000000 ] - [ -0.0000425800000000, 0.0000245800000000, -0.0030615400000000 ] - [ 0.0000000000000000, 0.0000031800000000, -0.0029957400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030038500000000 ] - [ 0.0000027500000000, -0.0000015900000000, -0.0029957400000000 ] - [ -0.0000027500000000, -0.0000015900000000, -0.0029957400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1281721800000000 ] - [ 0.0000000000000000, -0.0050513500000000, -0.0187828800000000 ] - [ 0.0043746000000000, 0.0025256800000000, -0.0187828800000000 ] - [ -0.0043746000000000, 0.0025256800000000, -0.0187828800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038433400000000 ] - [ 0.0000000000000000, -0.0000878600000000, 0.0038672700000000 ] - [ 0.0000760800000000, 0.0000439300000000, 0.0038672700000000 ] - [ -0.0000760800000000, 0.0000439300000000, 0.0038672700000000 ] - [ 0.0000000000000000, 0.0000954200000000, 0.0039969900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041034600000000 ] - [ 0.0000826400000000, -0.0000477100000000, 0.0039969900000000 ] - [ -0.0000826400000000, -0.0000477100000000, 0.0039969900000000 ] - [ 0.0000000000000000, -0.0195476400000000, 0.0081284500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042904700000000 ] - [ -0.0169287500000000, 0.0097738200000000, 0.0081284500000000 ] - [ 0.0169287500000000, 0.0097738200000000, 0.0081284500000000 ] - [ 0.0000232100000000, -0.0000134000000000, 0.0039998800000000 ] - [ -0.0000232100000000, -0.0000134000000000, 0.0039998800000000 ] - [ 0.0000000000000000, 0.0000268100000000, 0.0039998800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041064300000000 ] - [ -0.0000013000000000, 0.0000007500000000, 0.0038917200000000 ] - [ 0.0000013000000000, 0.0000007500000000, 0.0038917200000000 ] - [ 0.0000000000000000, -0.0000015000000000, 0.0038917200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038816500000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000965800000000, 0.0000557600000000, -0.0015767200000000 ] - [ 0.0000965800000000, 0.0000557600000000, -0.0015767200000000 ] - [ 0.0000000000000000, -0.0001115200000000, -0.0015767200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006746400000000 ] - [ 0.0000000000000000, -0.0039293300000000, -0.0033728700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033982900000000 ] - [ -0.0034029000000000, 0.0019646700000000, -0.0033728700000000 ] - [ 0.0034029000000000, 0.0019646700000000, -0.0033728700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016559900000000 ] - [ 0.0000000000000000, -0.0001900600000000, -0.0006145700000000 ] - [ 0.0001645900000000, 0.0000950300000000, -0.0006145700000000 ] - [ -0.0001645900000000, 0.0000950300000000, -0.0006145700000000 ] - [ 0.0001942700000000, -0.0001121600000000, -0.0009402700000000 ] - [ -0.0001942700000000, -0.0001121600000000, -0.0009402700000000 ] - [ 0.0000000000000000, 0.0002243200000000, -0.0009402700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008832000000000 ] - [ 0.0000000000000000, -0.0000009400000000, -0.0009272500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009285500000000 ] - [ -0.0000008200000000, 0.0000004700000000, -0.0009272500000000 ] - [ 0.0000008200000000, 0.0000004700000000, -0.0009272500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008845000000000 ] - [ 0.0000000000000000, 0.0000008000000000, -0.0008890100000000 ] - [ -0.0000006900000000, -0.0000004000000000, -0.0008890100000000 ] - [ 0.0000006900000000, -0.0000004000000000, -0.0008890100000000 ] - [ 0.0052165200000000, -0.0030117600000000, -0.0083830400000000 ] - [ -0.0052165200000000, -0.0030117600000000, -0.0083830400000000 ] - [ 0.0000000000000000, 0.0060235100000000, -0.0083830400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048556700000000 ] - [ 0.0000000000000000, 0.0006152200000000, 0.0015686200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024158400000000 ] - [ 0.0005328000000000, -0.0003076100000000, 0.0015686200000000 ] - [ -0.0005328000000000, -0.0003076100000000, 0.0015686200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015313000000000 ] - [ 0.0000000000000000, 0.0000384900000000, 0.0019695500000000 ] - [ -0.0000333400000000, -0.0000192500000000, 0.0019695500000000 ] - [ 0.0000333400000000, -0.0000192500000000, 0.0019695500000000 ] - [ 0.0005690700000000, -0.0003285500000000, 0.0019133200000000 ] - [ -0.0005690700000000, -0.0003285500000000, 0.0019133200000000 ] - [ 0.0000000000000000, 0.0006571100000000, 0.0019133200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022913800000000 ] - [ 0.0000000000000000, -0.0000036000000000, 0.0018507400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018521900000000 ] - [ -0.0000031200000000, 0.0000018000000000, 0.0018507400000000 ] - [ 0.0000031200000000, 0.0000018000000000, 0.0018507400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018624000000000 ] - [ 0.0000000000000000, -0.0000009600000000, 0.0018576800000000 ] - [ 0.0000008300000000, 0.0000004800000000, 0.0018576800000000 ] - [ -0.0000008300000000, 0.0000004800000000, 0.0018576800000000 ] - [ 0.0000000000000000, 0.0022356700000000, -0.0207149400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0089584900000000 ] - [ 0.0019361500000000, -0.0011178400000000, -0.0207149400000000 ] - [ -0.0019361500000000, -0.0011178400000000, -0.0207149400000000 ] - [ 0.0002776500000000, -0.0001603000000000, 0.0029050900000000 ] - [ -0.0002776500000000, -0.0001603000000000, 0.0029050900000000 ] - [ 0.0000000000000000, 0.0003206000000000, 0.0029050900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031654900000000 ] - [ -0.0000400500000000, 0.0000231200000000, 0.0030049800000000 ] - [ 0.0000400500000000, 0.0000231200000000, 0.0030049800000000 ] - [ 0.0000000000000000, -0.0000462500000000, 0.0030049800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029917500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0353782200000000 ] - [ 0.0000000000000000, -0.0018302900000000, -0.0051990500000000 ] - [ 0.0015850800000000, 0.0009151500000000, -0.0051990500000000 ] - [ -0.0015850800000000, 0.0009151500000000, -0.0051990500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028955000000000 ] - [ 0.0000000000000000, 0.0000502200000000, 0.0030472400000000 ] - [ -0.0000434900000000, -0.0000251100000000, 0.0030472400000000 ] - [ 0.0000434900000000, -0.0000251100000000, 0.0030472400000000 ] - [ 0.0000000000000000, -0.0000036200000000, 0.0030047500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030132000000000 ] - [ -0.0000031400000000, 0.0000018100000000, 0.0030047500000000 ] - [ 0.0000031400000000, 0.0000018100000000, 0.0030047500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1253837600000000 ] - [ 0.0000000000000000, 0.0050995200000000, 0.0189459700000000 ] - [ -0.0044163100000000, -0.0025497600000000, 0.0189459700000000 ] - [ 0.0044163100000000, -0.0025497600000000, 0.0189459700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039812800000000 ] - [ 0.0000000000000000, 0.0000727000000000, -0.0039883900000000 ] - [ -0.0000629600000000, -0.0000363500000000, -0.0039883900000000 ] - [ 0.0000629600000000, -0.0000363500000000, -0.0039883900000000 ] - [ 0.0000000000000000, -0.0000986700000000, -0.0038597100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039650400000000 ] - [ -0.0000854500000000, 0.0000493300000000, -0.0038597100000000 ] - [ 0.0000854500000000, 0.0000493300000000, -0.0038597100000000 ] - [ 0.0000000000000000, 0.0192683500000000, -0.0081682300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041228000000000 ] - [ 0.0166868800000000, -0.0096341800000000, -0.0081682300000000 ] - [ -0.0166868800000000, -0.0096341800000000, -0.0081682300000000 ] - [ -0.0000289100000000, 0.0000166900000000, -0.0038574300000000 ] - [ 0.0000289100000000, 0.0000166900000000, -0.0038574300000000 ] - [ 0.0000000000000000, -0.0000333800000000, -0.0038574300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039635800000000 ] - [ 0.0000029200000000, -0.0000016800000000, -0.0040208300000000 ] - [ -0.0000029200000000, -0.0000016800000000, -0.0040208300000000 ] - [ 0.0000000000000000, 0.0000033700000000, -0.0040208300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040143300000000 ]