# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0b44dae7-da55-46ab-b1e1-f53831e44072/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 VCl2 / P-3m1 (164) / materials id 22877](https://mdr.nims.go.jp/datasets/2ee4cfed-8c5f-4ab1-83e5-360cd3e36885) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.151343200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.575671600000000, 2.729143270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.502587190000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.764777320000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.235222680000000 ] mass: 35.453000 - symbol: V # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 reciprocal_lattice: # without 2pi - [ 0.317325006048215, 0.183207677477482, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.366415354954964, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.153784942943610 ] # c*unit_cell: lattice: - [ 3.151343200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.575671600000000, 2.729143270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.502587190000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.764777320000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.235222680000000 ] mass: 35.453000 reduced_to: 2 - symbol: V # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 3supercell: lattice: - [ 12.605372800000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.302686400000000, 10.916573079999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.507761570000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.166666667500000, 0.083333332500000, 0.254925773333333 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.416666667500000, 0.083333332500000, 0.254925773333333 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.666666667500000, 0.083333332500000, 0.254925773333333 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.916666667500000, 0.083333332500000, 0.254925773333333 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.166666667500000, 0.333333332500000, 0.254925773333333 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.416666667500000, 0.333333332500000, 0.254925773333333 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.666666667500000, 0.333333332500000, 0.254925773333333 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.916666667500000, 0.333333332500000, 0.254925773333333 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 9 coordinates: [ 0.166666667500000, 0.583333332500000, 0.254925773333333 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 10 coordinates: [ 0.416666667500000, 0.583333332500000, 0.254925773333333 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 11 coordinates: [ 0.666666667500000, 0.583333332500000, 0.254925773333333 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 12 coordinates: [ 0.916666667500000, 0.583333332500000, 0.254925773333333 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 13 coordinates: [ 0.166666667500000, 0.833333332500000, 0.254925773333333 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.416666667500000, 0.833333332500000, 0.254925773333333 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 15 coordinates: [ 0.666666667500000, 0.833333332500000, 0.254925773333333 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 16 coordinates: [ 0.916666667500000, 0.833333332500000, 0.254925773333333 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 17 coordinates: [ 0.166666667500000, 0.083333332500000, 0.588259106666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 18 coordinates: [ 0.416666667500000, 0.083333332500000, 0.588259106666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 19 coordinates: [ 0.666666667500000, 0.083333332500000, 0.588259106666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.916666667500000, 0.083333332500000, 0.588259106666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 21 coordinates: [ 0.166666667500000, 0.333333332500000, 0.588259106666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 22 coordinates: [ 0.416666667500000, 0.333333332500000, 0.588259106666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 23 coordinates: [ 0.666666667500000, 0.333333332500000, 0.588259106666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 24 coordinates: [ 0.916666667500000, 0.333333332500000, 0.588259106666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 25 coordinates: [ 0.166666667500000, 0.583333332500000, 0.588259106666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 26 coordinates: [ 0.416666667500000, 0.583333332500000, 0.588259106666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 27 coordinates: [ 0.666666667500000, 0.583333332500000, 0.588259106666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 28 coordinates: [ 0.916666667500000, 0.583333332500000, 0.588259106666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 29 coordinates: [ 0.166666667500000, 0.833333332500000, 0.588259106666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 30 coordinates: [ 0.416666667500000, 0.833333332500000, 0.588259106666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 31 coordinates: [ 0.666666667500000, 0.833333332500000, 0.588259106666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 32 coordinates: [ 0.916666667500000, 0.833333332500000, 0.588259106666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 33 coordinates: [ 0.166666667500000, 0.083333332500000, 0.921592440000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 34 coordinates: [ 0.416666667500000, 0.083333332500000, 0.921592440000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 35 coordinates: [ 0.666666667500000, 0.083333332500000, 0.921592440000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 36 coordinates: [ 0.916666667500000, 0.083333332500000, 0.921592440000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 37 coordinates: [ 0.166666667500000, 0.333333332500000, 0.921592440000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 38 coordinates: [ 0.416666667500000, 0.333333332500000, 0.921592440000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 39 coordinates: [ 0.666666667500000, 0.333333332500000, 0.921592440000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 40 coordinates: [ 0.916666667500000, 0.333333332500000, 0.921592440000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 41 coordinates: [ 0.166666667500000, 0.583333332500000, 0.921592440000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 42 coordinates: [ 0.416666667500000, 0.583333332500000, 0.921592440000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 43 coordinates: [ 0.666666667500000, 0.583333332500000, 0.921592440000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 44 coordinates: [ 0.916666667500000, 0.583333332500000, 0.921592440000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 45 coordinates: [ 0.166666667500000, 0.833333332500000, 0.921592440000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 46 coordinates: [ 0.416666667500000, 0.833333332500000, 0.921592440000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 47 coordinates: [ 0.666666667500000, 0.833333332500000, 0.921592440000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 48 coordinates: [ 0.916666667500000, 0.833333332500000, 0.921592440000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 49 coordinates: [ 0.083333332500000, 0.166666667500000, 0.078407560000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.333333332500000, 0.166666667500000, 0.078407560000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.583333332500000, 0.166666667500000, 0.078407560000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.833333332500000, 0.166666667500000, 0.078407560000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.083333332500000, 0.416666667500000, 0.078407560000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.333333332500000, 0.416666667500000, 0.078407560000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.583333332500000, 0.416666667500000, 0.078407560000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.833333332500000, 0.416666667500000, 0.078407560000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 57 coordinates: [ 0.083333332500000, 0.666666667500000, 0.078407560000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 58 coordinates: [ 0.333333332500000, 0.666666667500000, 0.078407560000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 59 coordinates: [ 0.583333332500000, 0.666666667500000, 0.078407560000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 60 coordinates: [ 0.833333332500000, 0.666666667500000, 0.078407560000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 61 coordinates: [ 0.083333332500000, 0.916666667500000, 0.078407560000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 62 coordinates: [ 0.333333332500000, 0.916666667500000, 0.078407560000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 63 coordinates: [ 0.583333332500000, 0.916666667500000, 0.078407560000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 64 coordinates: [ 0.833333332500000, 0.916666667500000, 0.078407560000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 65 coordinates: [ 0.083333332500000, 0.166666667500000, 0.411740893333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 66 coordinates: [ 0.333333332500000, 0.166666667500000, 0.411740893333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 67 coordinates: [ 0.583333332500000, 0.166666667500000, 0.411740893333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 68 coordinates: [ 0.833333332500000, 0.166666667500000, 0.411740893333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 69 coordinates: [ 0.083333332500000, 0.416666667500000, 0.411740893333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 70 coordinates: [ 0.333333332500000, 0.416666667500000, 0.411740893333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 71 coordinates: [ 0.583333332500000, 0.416666667500000, 0.411740893333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 72 coordinates: [ 0.833333332500000, 0.416666667500000, 0.411740893333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 73 coordinates: [ 0.083333332500000, 0.666666667500000, 0.411740893333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 74 coordinates: [ 0.333333332500000, 0.666666667500000, 0.411740893333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 75 coordinates: [ 0.583333332500000, 0.666666667500000, 0.411740893333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 76 coordinates: [ 0.833333332500000, 0.666666667500000, 0.411740893333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 77 coordinates: [ 0.083333332500000, 0.916666667500000, 0.411740893333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 78 coordinates: [ 0.333333332500000, 0.916666667500000, 0.411740893333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 79 coordinates: [ 0.583333332500000, 0.916666667500000, 0.411740893333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 80 coordinates: [ 0.833333332500000, 0.916666667500000, 0.411740893333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 81 coordinates: [ 0.083333332500000, 0.166666667500000, 0.745074226666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 82 coordinates: [ 0.333333332500000, 0.166666667500000, 0.745074226666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 83 coordinates: [ 0.583333332500000, 0.166666667500000, 0.745074226666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 84 coordinates: [ 0.833333332500000, 0.166666667500000, 0.745074226666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 85 coordinates: [ 0.083333332500000, 0.416666667500000, 0.745074226666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 86 coordinates: [ 0.333333332500000, 0.416666667500000, 0.745074226666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 87 coordinates: [ 0.583333332500000, 0.416666667500000, 0.745074226666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 88 coordinates: [ 0.833333332500000, 0.416666667500000, 0.745074226666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 89 coordinates: [ 0.083333332500000, 0.666666667500000, 0.745074226666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 90 coordinates: [ 0.333333332500000, 0.666666667500000, 0.745074226666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 91 coordinates: [ 0.583333332500000, 0.666666667500000, 0.745074226666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 92 coordinates: [ 0.833333332500000, 0.666666667500000, 0.745074226666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 93 coordinates: [ 0.083333332500000, 0.916666667500000, 0.745074226666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 94 coordinates: [ 0.333333332500000, 0.916666667500000, 0.745074226666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 95 coordinates: [ 0.583333332500000, 0.916666667500000, 0.745074226666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 96 coordinates: [ 0.833333332500000, 0.916666667500000, 0.745074226666667 ] mass: 35.453000 reduced_to: 49 - symbol: V # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 98 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 99 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 100 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 102 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 103 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 104 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 105 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 106 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 107 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 109 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 110 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 111 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 97 - symbol: V # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 97 - symbol: V # 114 coordinates: [ 0.250000000000000, 0.000000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 97 - symbol: V # 115 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 97 - symbol: V # 116 coordinates: [ 0.750000000000000, 0.000000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 97 - symbol: V # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 97 - symbol: V # 118 coordinates: [ 0.250000000000000, 0.250000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 97 - symbol: V # 119 coordinates: [ 0.500000000000000, 0.250000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 97 - symbol: V # 120 coordinates: [ 0.750000000000000, 0.250000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 97 - symbol: V # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 97 - symbol: V # 122 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 97 - symbol: V # 123 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 97 - symbol: V # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 97 - symbol: V # 125 coordinates: [ 0.000000000000000, 0.750000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 97 - symbol: V # 126 coordinates: [ 0.250000000000000, 0.750000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 97 - symbol: V # 127 coordinates: [ 0.500000000000000, 0.750000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 97 - symbol: V # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 97 - symbol: V # 129 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 97 - symbol: V # 130 coordinates: [ 0.250000000000000, 0.000000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 97 - symbol: V # 131 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 97 - symbol: V # 132 coordinates: [ 0.750000000000000, 0.000000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 97 - symbol: V # 133 coordinates: [ 0.000000000000000, 0.250000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 97 - symbol: V # 134 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 97 - symbol: V # 135 coordinates: [ 0.500000000000000, 0.250000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 97 - symbol: V # 136 coordinates: [ 0.750000000000000, 0.250000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 97 - symbol: V # 137 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 97 - symbol: V # 138 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 97 - symbol: V # 139 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 97 - symbol: V # 140 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 97 - symbol: V # 141 coordinates: [ 0.000000000000000, 0.750000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 97 - symbol: V # 142 coordinates: [ 0.250000000000000, 0.750000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 97 - symbol: V # 143 coordinates: [ 0.500000000000000, 0.750000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 97 - symbol: V # 144 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 97displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0847549700000000, 0.0005571800000000, 0.0128244300000000 ] - [ 0.0084350900000000, -0.0010383100000000, 0.0153087600000000 ] - [ -0.0001742500000000, 0.0000025900000000, 0.0136628000000000 ] - [ 0.0081313700000000, 0.0010069800000000, 0.0120587000000000 ] - [ 0.0014845000000000, -0.0049088000000000, 0.0128592800000000 ] - [ 0.0014866000000000, 0.0049861800000000, 0.0144797600000000 ] - [ 0.0000214200000000, 0.0000540700000000, 0.0136610300000000 ] - [ 0.0000122000000000, -0.0000597600000000, 0.0136744100000000 ] - [ -0.0001112200000000, 0.0000324600000000, 0.0138590700000000 ] - [ -0.0000687700000000, -0.0000118900000000, 0.0136613500000000 ] - [ -0.0001189900000000, -0.0000329600000000, 0.0134838400000000 ] - [ -0.0000804800000000, -0.0000013000000000, 0.0136662800000000 ] - [ 0.0014832100000000, -0.0029179500000000, 0.0144677000000000 ] - [ 0.0000101400000000, -0.0000440700000000, 0.0135874100000000 ] - [ 0.0000269800000000, 0.0000544100000000, 0.0137226000000000 ] - [ 0.0014840500000000, 0.0028856500000000, 0.0128387700000000 ] - [ 0.0001429300000000, -0.0000012800000000, 0.0136662000000000 ] - [ -0.0000241400000000, -0.0000531700000000, 0.0136875900000000 ] - [ -0.0000973200000000, -0.0000062100000000, 0.0136661100000000 ] - [ -0.0000222500000000, 0.0000442500000000, 0.0136607000000000 ] - [ -0.0000610200000000, -0.0000755900000000, 0.0136623600000000 ] - [ -0.0000646000000000, 0.0000717000000000, 0.0136680800000000 ] - [ 0.0000499600000000, 0.0000281400000000, 0.0136935800000000 ] - [ 0.0000530000000000, -0.0000292200000000, 0.0136318400000000 ] - [ -0.0000080700000000, 0.0000549400000000, 0.0136955000000000 ] - [ 0.0000105700000000, 0.0000009600000000, 0.0136617600000000 ] - [ -0.0000089200000000, -0.0000424100000000, 0.0136304800000000 ] - [ 0.0000001900000000, 0.0000056700000000, 0.0136639000000000 ] - [ -0.0000640100000000, 0.0000289600000000, 0.0136794500000000 ] - [ 0.0000562100000000, -0.0000237300000000, 0.0136845000000000 ] - [ 0.0000626600000000, 0.0000320200000000, 0.0136536200000000 ] - [ -0.0000664700000000, -0.0000273500000000, 0.0136613600000000 ] - [ 0.0001436600000000, 0.0000059000000000, 0.0136705700000000 ] - [ -0.0000224500000000, -0.0000560600000000, 0.0136781400000000 ] - [ -0.0000939000000000, -0.0000027500000000, 0.0136649200000000 ] - [ -0.0000250900000000, 0.0000437900000000, 0.0136693200000000 ] - [ -0.0000555600000000, -0.0000823400000000, 0.0136394000000000 ] - [ -0.0000728500000000, 0.0000678800000000, 0.0136850600000000 ] - [ 0.0000604700000000, 0.0000316600000000, 0.0136681200000000 ] - [ 0.0000565400000000, -0.0000421800000000, 0.0136338900000000 ] - [ -0.0000073100000000, 0.0000553600000000, 0.0136583900000000 ] - [ 0.0000172300000000, -0.0000042300000000, 0.0136550000000000 ] - [ -0.0000091200000000, -0.0000439300000000, 0.0136489200000000 ] - [ -0.0000064300000000, 0.0000126800000000, 0.0136659700000000 ] - [ -0.0000687000000000, 0.0000266500000000, 0.0136560900000000 ] - [ 0.0000453400000000, -0.0000138000000000, 0.0136355600000000 ] - [ 0.0000636500000000, 0.0000300800000000, 0.0136782500000000 ] - [ -0.0000621600000000, -0.0000286500000000, 0.0136839600000000 ] - [ 0.0000678100000000, -0.0000612700000000, -0.0134417700000000 ] - [ 0.0000521600000000, 0.0000617800000000, -0.0139053400000000 ] - [ 0.0000233800000000, -0.0000295700000000, -0.0136801800000000 ] - [ 0.0000204800000000, 0.0000156800000000, -0.0136513200000000 ] - [ 0.0000061500000000, 0.0000040200000000, -0.0136337200000000 ] - [ 0.0000486000000000, -0.0000106800000000, -0.0136629000000000 ] - [ -0.0000007700000000, -0.0000056900000000, -0.0136935300000000 ] - [ -0.0000728900000000, -0.0000052900000000, -0.0136502600000000 ] - [ 0.0000325400000000, 0.0000026600000000, -0.0136544400000000 ] - [ -0.0000216400000000, -0.0000191400000000, -0.0137143900000000 ] - [ -0.0000048100000000, 0.0000199000000000, -0.0135943700000000 ] - [ 0.0000398400000000, 0.0000185600000000, -0.0136808800000000 ] - [ -0.0000469700000000, -0.0000045000000000, -0.0136858700000000 ] - [ 0.0000163300000000, 0.0000199300000000, -0.0135577900000000 ] - [ 0.0000207700000000, 0.0000106400000000, -0.0136725500000000 ] - [ 0.0000141800000000, -0.0000179100000000, -0.0137819000000000 ] - [ 0.0006358900000000, -0.0012914400000000, -0.0155242400000000 ] - [ 0.0006174300000000, 0.0013036000000000, -0.0117886500000000 ] - [ 0.0002182700000000, -0.0000389600000000, -0.0137702700000000 ] - [ 0.0002051700000000, 0.0000433900000000, -0.0135571000000000 ] - [ -0.0000403600000000, -0.0001079900000000, -0.0135404800000000 ] - [ -0.0017832600000000, -0.0000007700000000, -0.0136888500000000 ] - [ -0.0000476500000000, 0.0001165000000000, -0.0137967100000000 ] - [ -0.0001637200000000, -0.0000021000000000, -0.0136637300000000 ] - [ 0.0000216300000000, -0.0001481900000000, -0.0136350300000000 ] - [ -0.0006252400000000, 0.0000755200000000, -0.0139624500000000 ] - [ -0.0006079800000000, -0.0000894600000000, -0.0133650400000000 ] - [ 0.0000213000000000, 0.0001425000000000, -0.0136807400000000 ] - [ -0.0016199300000000, 0.0000071800000000, -0.0136672200000000 ] - [ 0.0026350300000000, -0.0025522400000000, -0.0094337100000000 ] - [ -0.0007618600000000, 0.0000052100000000, -0.0136552000000000 ] - [ 0.0026237000000000, 0.0025405700000000, -0.0178822900000000 ] - [ -0.0000215100000000, 0.0000156300000000, -0.0136381500000000 ] - [ -0.0000220300000000, -0.0000222000000000, -0.0136937900000000 ] - [ 0.0000232000000000, -0.0000127300000000, -0.0137007800000000 ] - [ 0.0000214500000000, 0.0000025500000000, -0.0136273600000000 ] - [ 0.0000148100000000, -0.0000034400000000, -0.0136347600000000 ] - [ 0.0000479200000000, -0.0000019600000000, -0.0136574800000000 ] - [ 0.0000155200000000, 0.0000031600000000, -0.0136909100000000 ] - [ -0.0000863300000000, 0.0000013000000000, -0.0136561900000000 ] - [ 0.0000221400000000, 0.0000001000000000, -0.0136693900000000 ] - [ -0.0000358400000000, -0.0000110400000000, -0.0137250400000000 ] - [ -0.0000281200000000, 0.0000183500000000, -0.0135949900000000 ] - [ 0.0000237800000000, 0.0000039400000000, -0.0136545500000000 ] - [ 0.0000085700000000, -0.0000005000000000, -0.0136683200000000 ] - [ 0.0000037100000000, 0.0000273700000000, -0.0136012200000000 ] - [ -0.0000077900000000, 0.0000025000000000, -0.0136669800000000 ] - [ 0.0000005800000000, -0.0000309400000000, -0.0137351100000000 ] - [ 0.0002790800000000, 0.0004838200000000, 0.0001292500000000 ] - [ 0.0002629700000000, -0.0004923900000000, -0.0001325000000000 ] - [ -0.0002586000000000, -0.0003501700000000, -0.0000578100000000 ] - [ -0.0002858900000000, 0.0003513700000000, 0.0000552900000000 ] - [ -0.0000745800000000, 0.0001560600000000, -0.0000889500000000 ] - [ -0.0005747100000000, 0.0000088200000000, -0.0000020700000000 ] - [ -0.0000655900000000, -0.0001474000000000, 0.0000876300000000 ] - [ 0.0007021300000000, 0.0000020400000000, -0.0000004500000000 ] - [ -0.0003765300000000, -0.0006216200000000, -0.0000188700000000 ] - [ 0.0003902100000000, -0.0005369300000000, 0.0000838000000000 ] - [ 0.0003727100000000, 0.0005354000000000, -0.0000859400000000 ] - [ -0.0003569000000000, 0.0006151000000000, 0.0000156100000000 ] - [ 0.0001899200000000, -0.0000012700000000, -0.0000003400000000 ] - [ -0.0001037200000000, 0.0010077400000000, 0.0000264500000000 ] - [ -0.0000390900000000, 0.0000024200000000, -0.0000022500000000 ] - [ -0.0001050800000000, -0.0010116400000000, -0.0000297800000000 ] - [ 0.0249480400000000, 0.0118720400000000, -0.0142312800000000 ] - [ 0.0255314700000000, -0.0123877500000000, 0.0150465200000000 ] - [ 0.0014407300000000, -0.0001065500000000, -0.0000901800000000 ] - [ 0.0012495700000000, 0.0001093400000000, 0.0000907700000000 ] - [ -0.0003883800000000, 0.0002463800000000, -0.0004287200000000 ] - [ 0.0042322700000000, -0.0000834900000000, -0.0000380600000000 ] - [ -0.0003824900000000, -0.0002494400000000, 0.0004338500000000 ] - [ 0.0016353600000000, 0.0000058100000000, -0.0000044500000000 ] - [ -0.0004951800000000, -0.0012219700000000, -0.0001575700000000 ] - [ 0.0024760900000000, -0.0030643100000000, 0.0002261200000000 ] - [ 0.0024570500000000, 0.0030637500000000, -0.0002236500000000 ] - [ -0.0004459800000000, 0.0012119800000000, 0.0001459600000000 ] - [ 0.0000397500000000, 0.0000159900000000, -0.0000032800000000 ] - [ -0.0006493700000000, 0.0025648500000000, 0.0001454100000000 ] - [ 0.0002770700000000, 0.0000074800000000, 0.0000042800000000 ] - [ -0.0006549600000000, -0.0025501100000000, -0.0001234200000000 ] - [ 0.0003152600000000, 0.0004974100000000, 0.0001270100000000 ] - [ 0.0002989300000000, -0.0005017100000000, -0.0001231300000000 ] - [ -0.0002877700000000, -0.0004048700000000, -0.0000446200000000 ] - [ -0.0003046500000000, 0.0003871300000000, 0.0000488700000000 ] - [ -0.0001353900000000, 0.0001976100000000, -0.0000906100000000 ] - [ -0.0005577500000000, 0.0000008200000000, 0.0000018700000000 ] - [ -0.0001385100000000, -0.0001991100000000, 0.0000963800000000 ] - [ 0.0008301300000000, 0.0000075100000000, 0.0000045800000000 ] - [ -0.0003423700000000, -0.0006705200000000, -0.0000120000000000 ] - [ 0.0003717300000000, -0.0006001600000000, 0.0000623100000000 ] - [ 0.0003471000000000, 0.0006113600000000, -0.0000588900000000 ] - [ -0.0003139700000000, 0.0006671000000000, 0.0000202400000000 ] - [ 0.0002071700000000, 0.0000013700000000, 0.0000026000000000 ] - [ -0.0001432000000000, 0.0010705300000000, 0.0000154700000000 ] - [ 0.0000899500000000, -0.0000002400000000, 0.0000042900000000 ] - [ -0.0001565700000000, -0.0010663400000000, -0.0000125500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0617099000000000 ] - [ -0.0016558900000000, 0.0000000300000000, 0.0118545300000000 ] - [ 0.0000000000000000, -0.0002326400000000, 0.0136904800000000 ] - [ 0.0016558900000000, 0.0000000300000000, 0.0118545300000000 ] - [ 0.0008279200000000, -0.0014340600000000, 0.0118545300000000 ] - [ -0.0008279200000000, -0.0014340600000000, 0.0118545300000000 ] - [ 0.0000664800000000, 0.0000383800000000, 0.0133888900000000 ] - [ -0.0000664800000000, 0.0000383800000000, 0.0133888900000000 ] - [ 0.0002014800000000, 0.0001163200000000, 0.0136904800000000 ] - [ 0.0000000000000000, 0.0000081600000000, 0.0134009500000000 ] - [ -0.0002014800000000, 0.0001163200000000, 0.0136904800000000 ] - [ 0.0000000000000000, -0.0000767700000000, 0.0133888900000000 ] - [ -0.0008279800000000, 0.0014340300000000, 0.0118545300000000 ] - [ 0.0000070700000000, -0.0000040800000000, 0.0134009500000000 ] - [ -0.0000070700000000, -0.0000040800000000, 0.0134009500000000 ] - [ 0.0008279800000000, 0.0014340300000000, 0.0118545300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0138475600000000 ] - [ -0.0000115600000000, 0.0000184600000000, 0.0136156800000000 ] - [ 0.0000000000000000, -0.0000193000000000, 0.0137291800000000 ] - [ 0.0000115600000000, 0.0000184600000000, 0.0136156800000000 ] - [ -0.0000102100000000, -0.0000192500000000, 0.0136156800000000 ] - [ 0.0000102100000000, -0.0000192500000000, 0.0136156800000000 ] - [ 0.0000173400000000, 0.0000100100000000, 0.0136953200000000 ] - [ -0.0000173400000000, 0.0000100100000000, 0.0136953200000000 ] - [ 0.0000167200000000, 0.0000096500000000, 0.0137291800000000 ] - [ 0.0000000000000000, -0.0000157700000000, 0.0136825800000000 ] - [ -0.0000167200000000, 0.0000096500000000, 0.0137291800000000 ] - [ 0.0000000000000000, -0.0000200200000000, 0.0136953200000000 ] - [ -0.0000217700000000, 0.0000007800000000, 0.0136156800000000 ] - [ -0.0000136600000000, 0.0000078900000000, 0.0136825800000000 ] - [ 0.0000136600000000, 0.0000078900000000, 0.0136825800000000 ] - [ 0.0000217700000000, 0.0000007800000000, 0.0136156800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0138531700000000 ] - [ -0.0000161700000000, -0.0000025200000000, 0.0136120300000000 ] - [ 0.0000000000000000, -0.0000422000000000, 0.0137226400000000 ] - [ 0.0000161700000000, -0.0000025200000000, 0.0136120300000000 ] - [ 0.0000102600000000, -0.0000127400000000, 0.0136120300000000 ] - [ -0.0000102600000000, -0.0000127400000000, 0.0136120300000000 ] - [ -0.0000110500000000, -0.0000063800000000, 0.0136801500000000 ] - [ 0.0000110500000000, -0.0000063800000000, 0.0136801500000000 ] - [ 0.0000365500000000, 0.0000211000000000, 0.0137226400000000 ] - [ 0.0000000000000000, -0.0000365200000000, 0.0136861700000000 ] - [ -0.0000365500000000, 0.0000211000000000, 0.0137226400000000 ] - [ 0.0000000000000000, 0.0000127600000000, 0.0136801500000000 ] - [ -0.0000059100000000, 0.0000152600000000, 0.0136120300000000 ] - [ -0.0000316200000000, 0.0000182600000000, 0.0136861700000000 ] - [ 0.0000316200000000, 0.0000182600000000, 0.0136861700000000 ] - [ 0.0000059100000000, 0.0000152600000000, 0.0136120300000000 ] - [ 0.0002346200000000, -0.0001354600000000, -0.0131880200000000 ] - [ -0.0002346200000000, -0.0001354600000000, -0.0131880200000000 ] - [ -0.0000179700000000, -0.0000098500000000, -0.0136200900000000 ] - [ 0.0000179700000000, -0.0000098500000000, -0.0136200900000000 ] - [ 0.0000175200000000, -0.0000106400000000, -0.0136200900000000 ] - [ 0.0000000000000000, 0.0001169500000000, -0.0135857900000000 ] - [ -0.0000175200000000, -0.0000106400000000, -0.0136200900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0137005200000000 ] - [ -0.0000004600000000, 0.0000204900000000, -0.0136200900000000 ] - [ -0.0000712300000000, -0.0000411200000000, -0.0136752900000000 ] - [ 0.0000712300000000, -0.0000411200000000, -0.0136752900000000 ] - [ 0.0000004600000000, 0.0000204900000000, -0.0136200900000000 ] - [ 0.0000000000000000, 0.0002709200000000, -0.0131880200000000 ] - [ 0.0001012800000000, -0.0000584800000000, -0.0135857900000000 ] - [ 0.0000000000000000, 0.0000822500000000, -0.0136752900000000 ] - [ -0.0001012800000000, -0.0000584800000000, -0.0135857900000000 ] - [ -0.0018865100000000, 0.0010891800000000, -0.0094594900000000 ] - [ 0.0018865100000000, 0.0010891800000000, -0.0094594900000000 ] - [ -0.0001046700000000, -0.0000800500000000, -0.0137708400000000 ] - [ 0.0001046700000000, -0.0000800500000000, -0.0137708400000000 ] - [ 0.0001216600000000, -0.0000506200000000, -0.0137708400000000 ] - [ 0.0000000000000000, 0.0049050400000000, -0.0112235400000000 ] - [ -0.0001216600000000, -0.0000506200000000, -0.0137708400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0138391200000000 ] - [ 0.0000169900000000, 0.0001306800000000, -0.0137708400000000 ] - [ -0.0003086900000000, -0.0001782200000000, -0.0138274200000000 ] - [ 0.0003086900000000, -0.0001782200000000, -0.0138274200000000 ] - [ -0.0000169900000000, 0.0001306800000000, -0.0137708400000000 ] - [ 0.0000000000000000, -0.0021783500000000, -0.0094594900000000 ] - [ 0.0042478900000000, -0.0024525200000000, -0.0112235400000000 ] - [ 0.0000000000000000, 0.0003564400000000, -0.0138274200000000 ] - [ -0.0042478900000000, -0.0024525200000000, -0.0112235400000000 ] - [ 0.0000307700000000, -0.0000177700000000, -0.0136775000000000 ] - [ -0.0000307700000000, -0.0000177700000000, -0.0136775000000000 ] - [ -0.0000345000000000, -0.0000058200000000, -0.0136540200000000 ] - [ 0.0000345000000000, -0.0000058200000000, -0.0136540200000000 ] - [ 0.0000222900000000, -0.0000269700000000, -0.0136540200000000 ] - [ 0.0000000000000000, 0.0000785200000000, -0.0136250400000000 ] - [ -0.0000222900000000, -0.0000269700000000, -0.0136540200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0136551200000000 ] - [ -0.0000122100000000, 0.0000327900000000, -0.0136540200000000 ] - [ -0.0000687300000000, -0.0000396800000000, -0.0137107600000000 ] - [ 0.0000687300000000, -0.0000396800000000, -0.0137107600000000 ] - [ 0.0000122100000000, 0.0000327900000000, -0.0136540200000000 ] - [ 0.0000000000000000, 0.0000355300000000, -0.0136775000000000 ] - [ 0.0000680000000000, -0.0000392600000000, -0.0136250400000000 ] - [ 0.0000000000000000, 0.0000793600000000, -0.0137107600000000 ] - [ -0.0000680000000000, -0.0000392600000000, -0.0136250400000000 ] - [ -0.0003830500000000, -0.0002211500000000, -0.0002218800000000 ] - [ 0.0003830500000000, -0.0002211500000000, -0.0002218800000000 ] - [ -0.0000389800000000, 0.0005033400000000, -0.0000166700000000 ] - [ 0.0000389800000000, 0.0005033400000000, -0.0000166700000000 ] - [ -0.0002479300000000, 0.0001431400000000, -0.0000957200000000 ] - [ 0.0000000000000000, 0.0004423100000000, -0.0002218800000000 ] - [ 0.0002479300000000, 0.0001431400000000, -0.0000957200000000 ] - [ 0.0000000000000000, -0.0010349600000000, -0.0000807200000000 ] - [ 0.0008963000000000, 0.0005174800000000, -0.0000807200000000 ] - [ -0.0004164200000000, -0.0002854300000000, -0.0000166700000000 ] - [ 0.0004164200000000, -0.0002854300000000, -0.0000166700000000 ] - [ -0.0008963000000000, 0.0005174800000000, -0.0000807200000000 ] - [ 0.0000000000000000, -0.0002862900000000, -0.0000957200000000 ] - [ -0.0004553900000000, -0.0002179100000000, -0.0000166700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001573400000000 ] - [ 0.0004553900000000, -0.0002179100000000, -0.0000166700000000 ] - [ -0.0209127300000000, -0.0120739700000000, 0.0208532000000000 ] - [ 0.0209127300000000, -0.0120739700000000, 0.0208532000000000 ] - [ -0.0026047700000000, 0.0011293900000000, 0.0000962400000000 ] - [ 0.0026047700000000, 0.0011293900000000, 0.0000962400000000 ] - [ -0.0015095900000000, 0.0008715600000000, 0.0011118200000000 ] - [ 0.0000000000000000, 0.0241479400000000, 0.0208532000000000 ] - [ 0.0015095900000000, 0.0008715600000000, 0.0011118200000000 ] - [ 0.0000000000000000, -0.0024825300000000, 0.0006382100000000 ] - [ 0.0021499300000000, 0.0012412600000000, 0.0006382100000000 ] - [ 0.0003243000000000, -0.0028205000000000, 0.0000962400000000 ] - [ -0.0003243000000000, -0.0028205000000000, 0.0000962400000000 ] - [ -0.0021499300000000, 0.0012412600000000, 0.0006382100000000 ] - [ 0.0000000000000000, -0.0017431200000000, 0.0011118200000000 ] - [ -0.0022804700000000, 0.0016911000000000, 0.0000962400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000835000000000 ] - [ 0.0022804700000000, 0.0016911000000000, 0.0000962400000000 ] - [ -0.0004142000000000, -0.0002391400000000, -0.0000372900000000 ] - [ 0.0004142000000000, -0.0002391400000000, -0.0000372900000000 ] - [ -0.0001060700000000, 0.0004746100000000, 0.0000543900000000 ] - [ 0.0001060700000000, 0.0004746100000000, 0.0000543900000000 ] - [ -0.0001546100000000, 0.0000892600000000, 0.0000048300000000 ] - [ 0.0000000000000000, 0.0004782700000000, -0.0000372900000000 ] - [ 0.0001546100000000, 0.0000892600000000, 0.0000048300000000 ] - [ 0.0000000000000000, -0.0010575100000000, -0.0000826200000000 ] - [ 0.0009158300000000, 0.0005287600000000, -0.0000826200000000 ] - [ -0.0003579900000000, -0.0003291600000000, 0.0000543900000000 ] - [ 0.0003579900000000, -0.0003291600000000, 0.0000543900000000 ] - [ -0.0009158300000000, 0.0005287600000000, -0.0000826200000000 ] - [ 0.0000000000000000, -0.0001785300000000, 0.0000048300000000 ] - [ -0.0004640600000000, -0.0001454500000000, 0.0000543900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001297700000000 ] - [ 0.0004640600000000, -0.0001454500000000, 0.0000543900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0870697900000000 ] - [ 0.0015869200000000, 0.0000117800000000, 0.0154780000000000 ] - [ 0.0000000000000000, 0.0002218300000000, 0.0136384200000000 ] - [ -0.0015869200000000, 0.0000117800000000, 0.0154780000000000 ] - [ -0.0008036700000000, 0.0013684200000000, 0.0154780000000000 ] - [ 0.0008036700000000, 0.0013684200000000, 0.0154780000000000 ] - [ -0.0000660600000000, -0.0000381400000000, 0.0139384500000000 ] - [ 0.0000660600000000, -0.0000381400000000, 0.0139384500000000 ] - [ -0.0001921100000000, -0.0001109200000000, 0.0136384200000000 ] - [ 0.0000000000000000, -0.0000104100000000, 0.0139449500000000 ] - [ 0.0001921100000000, -0.0001109200000000, 0.0136384200000000 ] - [ 0.0000000000000000, 0.0000762700000000, 0.0139384500000000 ] - [ 0.0007832500000000, -0.0013802000000000, 0.0154780000000000 ] - [ -0.0000090200000000, 0.0000052100000000, 0.0139449500000000 ] - [ 0.0000090200000000, 0.0000052100000000, 0.0139449500000000 ] - [ -0.0007832500000000, -0.0013802000000000, 0.0154780000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0134960900000000 ] - [ 0.0000111700000000, -0.0000151400000000, 0.0137247900000000 ] - [ 0.0000000000000000, 0.0000154800000000, 0.0136098300000000 ] - [ -0.0000111700000000, -0.0000151400000000, 0.0137247900000000 ] - [ 0.0000075200000000, 0.0000172500000000, 0.0137247900000000 ] - [ -0.0000075200000000, 0.0000172500000000, 0.0137247900000000 ] - [ -0.0000189500000000, -0.0000109400000000, 0.0136379600000000 ] - [ 0.0000189500000000, -0.0000109400000000, 0.0136379600000000 ] - [ -0.0000134000000000, -0.0000077400000000, 0.0136098300000000 ] - [ 0.0000000000000000, 0.0000012000000000, 0.0136565700000000 ] - [ 0.0000134000000000, -0.0000077400000000, 0.0136098300000000 ] - [ 0.0000000000000000, 0.0000218800000000, 0.0136379600000000 ] - [ 0.0000187000000000, -0.0000021100000000, 0.0137247900000000 ] - [ 0.0000010400000000, -0.0000006000000000, 0.0136565700000000 ] - [ -0.0000010400000000, -0.0000006000000000, 0.0136565700000000 ] - [ -0.0000187000000000, -0.0000021100000000, 0.0137247900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0134965700000000 ] - [ 0.0000100800000000, 0.0000117500000000, 0.0137170600000000 ] - [ 0.0000000000000000, 0.0000403900000000, 0.0135983500000000 ] - [ -0.0000100800000000, 0.0000117500000000, 0.0137170600000000 ] - [ -0.0000152100000000, 0.0000028500000000, 0.0137170600000000 ] - [ 0.0000152100000000, 0.0000028500000000, 0.0137170600000000 ] - [ 0.0000080200000000, 0.0000046300000000, 0.0136476300000000 ] - [ -0.0000080200000000, 0.0000046300000000, 0.0136476300000000 ] - [ -0.0000349800000000, -0.0000201900000000, 0.0135983500000000 ] - [ 0.0000000000000000, 0.0000311700000000, 0.0136354900000000 ] - [ 0.0000349800000000, -0.0000201900000000, 0.0135983500000000 ] - [ 0.0000000000000000, -0.0000092600000000, 0.0136476300000000 ] - [ -0.0000051400000000, -0.0000146000000000, 0.0137170600000000 ] - [ 0.0000270000000000, -0.0000155900000000, 0.0136354900000000 ] - [ -0.0000270000000000, -0.0000155900000000, 0.0136354900000000 ] - [ 0.0000051400000000, -0.0000146000000000, 0.0137170600000000 ] - [ -0.0002395900000000, 0.0001383300000000, -0.0141825600000000 ] - [ 0.0002395900000000, 0.0001383300000000, -0.0141825600000000 ] - [ 0.0000087400000000, 0.0000166800000000, -0.0137174000000000 ] - [ -0.0000087400000000, 0.0000166800000000, -0.0137174000000000 ] - [ -0.0000188200000000, -0.0000007700000000, -0.0137174000000000 ] - [ 0.0000000000000000, -0.0001216600000000, -0.0137532400000000 ] - [ 0.0000188200000000, -0.0000007700000000, -0.0137174000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0136409000000000 ] - [ -0.0000100800000000, -0.0000159100000000, -0.0137174000000000 ] - [ 0.0000669200000000, 0.0000386300000000, -0.0136591800000000 ] - [ -0.0000669200000000, 0.0000386300000000, -0.0136591800000000 ] - [ 0.0000100800000000, -0.0000159100000000, -0.0137174000000000 ] - [ 0.0000000000000000, -0.0002766600000000, -0.0141825600000000 ] - [ -0.0001053600000000, 0.0000608300000000, -0.0137532400000000 ] - [ 0.0000000000000000, -0.0000772700000000, -0.0136591800000000 ] - [ 0.0001053600000000, 0.0000608300000000, -0.0137532400000000 ] - [ 0.0018544100000000, -0.0010706400000000, -0.0178159400000000 ] - [ -0.0018544100000000, -0.0010706400000000, -0.0178159400000000 ] - [ 0.0000999700000000, 0.0000855600000000, -0.0135542400000000 ] - [ -0.0000999700000000, 0.0000855600000000, -0.0135542400000000 ] - [ -0.0001240900000000, 0.0000438000000000, -0.0135542400000000 ] - [ 0.0000000000000000, -0.0048583100000000, -0.0160780400000000 ] - [ 0.0001240900000000, 0.0000438000000000, -0.0135542400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0135039700000000 ] - [ -0.0000241100000000, -0.0001293600000000, -0.0135542400000000 ] - [ 0.0003035000000000, 0.0001752200000000, -0.0135085000000000 ] - [ -0.0003035000000000, 0.0001752200000000, -0.0135085000000000 ] - [ 0.0000241100000000, -0.0001293600000000, -0.0135542400000000 ] - [ 0.0000000000000000, 0.0021412900000000, -0.0178159400000000 ] - [ -0.0042074200000000, 0.0024291500000000, -0.0160780400000000 ] - [ 0.0000000000000000, -0.0003504500000000, -0.0135085000000000 ] - [ 0.0042074200000000, 0.0024291500000000, -0.0160780400000000 ] - [ -0.0000304200000000, 0.0000175600000000, -0.0136617700000000 ] - [ 0.0000304200000000, 0.0000175600000000, -0.0136617700000000 ] - [ 0.0000293600000000, 0.0000042900000000, -0.0136776000000000 ] - [ -0.0000293600000000, 0.0000042900000000, -0.0136776000000000 ] - [ -0.0000183900000000, 0.0000232800000000, -0.0136776000000000 ] - [ 0.0000000000000000, -0.0000754400000000, -0.0137154100000000 ] - [ 0.0000183900000000, 0.0000232800000000, -0.0136776000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0136756200000000 ] - [ 0.0000109700000000, -0.0000275700000000, -0.0136776000000000 ] - [ 0.0000587800000000, 0.0000339400000000, -0.0136232000000000 ] - [ -0.0000587800000000, 0.0000339400000000, -0.0136232000000000 ] - [ -0.0000109700000000, -0.0000275700000000, -0.0136776000000000 ] - [ 0.0000000000000000, -0.0000351200000000, -0.0136617700000000 ] - [ -0.0000653300000000, 0.0000377200000000, -0.0137154100000000 ] - [ 0.0000000000000000, -0.0000678800000000, -0.0136232000000000 ] - [ 0.0000653300000000, 0.0000377200000000, -0.0137154100000000 ] - [ 0.0003361300000000, 0.0001940700000000, 0.0002268700000000 ] - [ -0.0003361300000000, 0.0001940700000000, 0.0002268700000000 ] - [ 0.0000191200000000, -0.0004625000000000, 0.0000134200000000 ] - [ -0.0000191200000000, -0.0004625000000000, 0.0000134200000000 ] - [ 0.0002541900000000, -0.0001467600000000, 0.0000926500000000 ] - [ 0.0000000000000000, -0.0003881400000000, 0.0002268700000000 ] - [ -0.0002541900000000, -0.0001467600000000, 0.0000926500000000 ] - [ 0.0000000000000000, 0.0009647700000000, 0.0000739300000000 ] - [ -0.0008355200000000, -0.0004823900000000, 0.0000739300000000 ] - [ 0.0003909700000000, 0.0002478100000000, 0.0000134200000000 ] - [ -0.0003909700000000, 0.0002478100000000, 0.0000134200000000 ] - [ 0.0008355200000000, -0.0004823900000000, 0.0000739300000000 ] - [ 0.0000000000000000, 0.0002935200000000, 0.0000926500000000 ] - [ 0.0004100900000000, 0.0002146900000000, 0.0000134200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001520000000000 ] - [ -0.0004100900000000, 0.0002146900000000, 0.0000134200000000 ] - [ 0.0198744300000000, 0.0114745000000000, -0.0202623700000000 ] - [ -0.0198744300000000, 0.0114745000000000, -0.0202623700000000 ] - [ 0.0024381800000000, -0.0010779400000000, -0.0000964700000000 ] - [ -0.0024381800000000, -0.0010779400000000, -0.0000964700000000 ] - [ 0.0015184300000000, -0.0008766600000000, -0.0011159100000000 ] - [ 0.0000000000000000, -0.0229490100000000, -0.0202623700000000 ] - [ -0.0015184300000000, -0.0008766600000000, -0.0011159100000000 ] - [ 0.0000000000000000, 0.0023504900000000, -0.0006192500000000 ] - [ -0.0020355800000000, -0.0011752400000000, -0.0006192500000000 ] - [ -0.0002855700000000, 0.0026504900000000, -0.0000964700000000 ] - [ 0.0002855700000000, 0.0026504900000000, -0.0000964700000000 ] - [ 0.0020355800000000, -0.0011752400000000, -0.0006192500000000 ] - [ 0.0000000000000000, 0.0017533300000000, -0.0011159100000000 ] - [ 0.0021526100000000, -0.0015725500000000, -0.0000964700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001086300000000 ] - [ -0.0021526100000000, -0.0015725500000000, -0.0000964700000000 ] - [ 0.0003479900000000, 0.0002009100000000, 0.0000461300000000 ] - [ -0.0003479900000000, 0.0002009100000000, 0.0000461300000000 ] - [ 0.0000892100000000, -0.0004414900000000, -0.0000459100000000 ] - [ -0.0000892100000000, -0.0004414900000000, -0.0000459100000000 ] - [ 0.0001507000000000, -0.0000870000000000, -0.0000005500000000 ] - [ 0.0000000000000000, -0.0004018300000000, 0.0000461300000000 ] - [ -0.0001507000000000, -0.0000870000000000, -0.0000005500000000 ] - [ 0.0000000000000000, 0.0009915500000000, 0.0000904800000000 ] - [ -0.0008587100000000, -0.0004957800000000, 0.0000904800000000 ] - [ 0.0003377300000000, 0.0002980000000000, -0.0000459100000000 ] - [ -0.0003377300000000, 0.0002980000000000, -0.0000459100000000 ] - [ 0.0008587100000000, -0.0004957800000000, 0.0000904800000000 ] - [ 0.0000000000000000, 0.0001740100000000, -0.0000005500000000 ] - [ 0.0004269400000000, 0.0001434900000000, -0.0000459100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001395200000000 ] - [ -0.0004269400000000, 0.0001434900000000, -0.0000459100000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002660300000000, 0.0004596400000000, 0.0132974900000000 ] - [ -0.0002579800000000, -0.0009337500000000, 0.0136897200000000 ] - [ -0.0002796800000000, 0.0008900300000000, 0.0136456200000000 ] - [ 0.0002701500000000, -0.0005043300000000, 0.0140078700000000 ] - [ 0.0001836900000000, 0.0000085300000000, 0.0137035300000000 ] - [ -0.0001146000000000, 0.0002609000000000, 0.0141099300000000 ] - [ -0.0000291700000000, 0.0000008300000000, 0.0137010600000000 ] - [ -0.0000981300000000, -0.0002459200000000, 0.0132580100000000 ] - [ -0.0003716000000000, -0.0006360200000000, 0.0145307700000000 ] - [ -0.0003688600000000, 0.0006005800000000, 0.0128147300000000 ] - [ 0.0003861500000000, -0.0007331700000000, 0.0140645200000000 ] - [ 0.0003849700000000, 0.0007071300000000, 0.0132716100000000 ] - [ -0.0000715600000000, 0.0001474500000000, 0.0134488300000000 ] - [ 0.0007064100000000, 0.0000053400000000, 0.0136822400000000 ] - [ -0.0000694000000000, -0.0001495800000000, 0.0139551700000000 ] - [ -0.0005745900000000, 0.0000031900000000, 0.0136959000000000 ] - [ 0.0003023800000000, 0.0005056300000000, 0.0132966600000000 ] - [ -0.0002981400000000, -0.0009760500000000, 0.0137588900000000 ] - [ -0.0002935000000000, 0.0009845500000000, 0.0135719700000000 ] - [ 0.0003129600000000, -0.0004815800000000, 0.0140535300000000 ] - [ 0.0002061900000000, -0.0000021600000000, 0.0136384000000000 ] - [ -0.0001476000000000, 0.0003127000000000, 0.0140934800000000 ] - [ 0.0000929100000000, 0.0000070200000000, 0.0136387400000000 ] - [ -0.0001536700000000, -0.0003136500000000, 0.0132074200000000 ] - [ -0.0003186000000000, -0.0006527100000000, 0.0145330700000000 ] - [ -0.0003335600000000, 0.0006743300000000, 0.0127697600000000 ] - [ 0.0003597800000000, -0.0007577100000000, 0.0140090600000000 ] - [ 0.0003564400000000, 0.0007806500000000, 0.0133241600000000 ] - [ -0.0001363500000000, 0.0002033600000000, 0.0134757500000000 ] - [ 0.0008303500000000, 0.0000066400000000, 0.0136522100000000 ] - [ -0.0001364200000000, -0.0001947600000000, 0.0137790900000000 ] - [ -0.0005566500000000, 0.0000001000000000, 0.0136374600000000 ] - [ 0.0254925000000000, 0.0122579700000000, -0.0068909700000000 ] - [ 0.0013716500000000, -0.0037274800000000, 0.0162357500000000 ] - [ 0.0013215400000000, 0.0036713700000000, 0.0112065300000000 ] - [ 0.0249844700000000, -0.0119782900000000, 0.0338702700000000 ] - [ 0.0000356800000000, -0.0000030300000000, 0.0136598500000000 ] - [ -0.0006806000000000, 0.0012360000000000, 0.0159236800000000 ] - [ 0.0002761100000000, -0.0000074600000000, 0.0137107200000000 ] - [ -0.0006158200000000, -0.0012882900000000, 0.0115006900000000 ] - [ -0.0004515500000000, -0.0011699800000000, 0.0157285700000000 ] - [ -0.0004853900000000, 0.0012451600000000, 0.0115634800000000 ] - [ 0.0024672000000000, -0.0007090200000000, 0.0133583300000000 ] - [ 0.0024638600000000, 0.0007753500000000, 0.0139863100000000 ] - [ -0.0003624700000000, 0.0002398700000000, 0.0121289200000000 ] - [ 0.0016331700000000, 0.0000120100000000, 0.0136553800000000 ] - [ -0.0004022000000000, -0.0002546700000000, 0.0151488800000000 ] - [ 0.0042271900000000, 0.0002236600000000, 0.0138580200000000 ] - [ 0.0042271900000000, -0.0002236600000000, -0.0138580200000000 ] - [ -0.0003624700000000, -0.0002398700000000, -0.0121289200000000 ] - [ 0.0016331700000000, -0.0000120100000000, -0.0136553800000000 ] - [ -0.0004022000000000, 0.0002546700000000, -0.0151488800000000 ] - [ 0.0024672000000000, 0.0007090200000000, -0.0133583300000000 ] - [ 0.0024638600000000, -0.0007753500000000, -0.0139863100000000 ] - [ -0.0004515500000000, 0.0011699800000000, -0.0157285700000000 ] - [ -0.0004853900000000, -0.0012451600000000, -0.0115634800000000 ] - [ -0.0006806000000000, -0.0012360000000000, -0.0159236800000000 ] - [ 0.0002761100000000, 0.0000074600000000, -0.0137107200000000 ] - [ -0.0006158200000000, 0.0012882900000000, -0.0115006900000000 ] - [ 0.0000356800000000, 0.0000030300000000, -0.0136598500000000 ] - [ 0.0254925000000000, -0.0122579700000000, 0.0068909700000000 ] - [ 0.0013716500000000, 0.0037274800000000, -0.0162357500000000 ] - [ 0.0013215400000000, -0.0036713700000000, -0.0112065300000000 ] - [ 0.0249844700000000, 0.0119782900000000, -0.0338702700000000 ] - [ -0.0005566500000000, -0.0000001000000000, -0.0136374600000000 ] - [ -0.0001363500000000, -0.0002033600000000, -0.0134757500000000 ] - [ 0.0008303500000000, -0.0000066400000000, -0.0136522100000000 ] - [ -0.0001364200000000, 0.0001947600000000, -0.0137790900000000 ] - [ 0.0003597800000000, 0.0007577100000000, -0.0140090600000000 ] - [ 0.0003564400000000, -0.0007806500000000, -0.0133241600000000 ] - [ -0.0003186000000000, 0.0006527100000000, -0.0145330700000000 ] - [ -0.0003335600000000, -0.0006743300000000, -0.0127697600000000 ] - [ -0.0001476000000000, -0.0003127000000000, -0.0140934800000000 ] - [ 0.0000929100000000, -0.0000070200000000, -0.0136387400000000 ] - [ -0.0001536700000000, 0.0003136500000000, -0.0132074200000000 ] - [ 0.0002061900000000, 0.0000021600000000, -0.0136384000000000 ] - [ 0.0003023800000000, -0.0005056300000000, -0.0132966600000000 ] - [ -0.0002981400000000, 0.0009760500000000, -0.0137588900000000 ] - [ -0.0002935000000000, -0.0009845500000000, -0.0135719700000000 ] - [ 0.0003129600000000, 0.0004815800000000, -0.0140535300000000 ] - [ -0.0005745900000000, -0.0000031900000000, -0.0136959000000000 ] - [ -0.0000715600000000, -0.0001474500000000, -0.0134488300000000 ] - [ 0.0007064100000000, -0.0000053400000000, -0.0136822400000000 ] - [ -0.0000694000000000, 0.0001495800000000, -0.0139551700000000 ] - [ 0.0003861500000000, 0.0007331700000000, -0.0140645200000000 ] - [ 0.0003849700000000, -0.0007071300000000, -0.0132716100000000 ] - [ -0.0003716000000000, 0.0006360200000000, -0.0145307700000000 ] - [ -0.0003688600000000, -0.0006005800000000, -0.0128147300000000 ] - [ -0.0001146000000000, -0.0002609000000000, -0.0141099300000000 ] - [ -0.0000291700000000, -0.0000008300000000, -0.0137010600000000 ] - [ -0.0000981300000000, 0.0002459200000000, -0.0132580100000000 ] - [ 0.0001836900000000, -0.0000085300000000, -0.0137035300000000 ] - [ 0.0002660300000000, -0.0004596400000000, -0.0132974900000000 ] - [ -0.0002579800000000, 0.0009337500000000, -0.0136897200000000 ] - [ -0.0002796800000000, -0.0008900300000000, -0.0136456200000000 ] - [ 0.0002701500000000, 0.0005043300000000, -0.0140078700000000 ] - [ -0.0034783800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0702061800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0443387800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0702798500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0161888000000000, 0.0315298200000000, 0.0001975000000000 ] - [ -0.0160509300000000, -0.0311114500000000, -0.0002493400000000 ] - [ 0.0072803100000000, -0.0051648500000000, -0.0006251100000000 ] - [ 0.0070485900000000, 0.0055507500000000, 0.0006186300000000 ] - [ -0.0098624900000000, -0.0314272600000000, -0.0005722200000000 ] - [ 0.0163269500000000, 0.0000952100000000, 0.0000137000000000 ] - [ -0.0098624900000000, 0.0314272600000000, 0.0005722200000000 ] - [ 0.0163269500000000, -0.0000952100000000, -0.0000137000000000 ] - [ -0.0160509300000000, 0.0311114500000000, 0.0002493400000000 ] - [ 0.0072803100000000, 0.0051648500000000, 0.0006251100000000 ] - [ 0.0070485900000000, -0.0055507500000000, -0.0006186300000000 ] - [ -0.0161888000000000, -0.0315298200000000, -0.0001975000000000 ] - [ 0.0171549000000000, 0.0000079900000000, -0.0000315500000000 ] - [ -0.0112710500000000, -0.0000478900000000, 0.0001079700000000 ] - [ 0.0056053900000000, -0.0002162400000000, -0.0000517000000000 ] - [ -0.0112877100000000, -0.0003316000000000, -0.0001421500000000 ] - [ -0.0027126600000000, 0.0049246400000000, 0.0001928600000000 ] - [ -0.0028996500000000, -0.0046573200000000, -0.0001595900000000 ] - [ 0.0027409800000000, -0.0033748000000000, -0.0003328500000000 ] - [ 0.0026685900000000, 0.0038568900000000, 0.0003696100000000 ] - [ -0.0087779600000000, -0.0084583600000000, -0.0004760900000000 ] - [ 0.0086798700000000, -0.0001821600000000, -0.0000243000000000 ] - [ -0.0086635800000000, 0.0082474600000000, 0.0003743500000000 ] - [ 0.0088989300000000, -0.0002011200000000, -0.0000280300000000 ] - [ -0.0029351100000000, 0.0050448800000000, 0.0003161100000000 ] - [ 0.0029075400000000, 0.0035676100000000, 0.0002983800000000 ] - [ 0.0029971700000000, -0.0031293100000000, -0.0002573200000000 ] - [ -0.0031701600000000, -0.0048201600000000, -0.0002853500000000 ] - [ 0.0171549000000000, -0.0000079900000000, 0.0000315500000000 ] - [ -0.0112710500000000, 0.0000478900000000, -0.0001079700000000 ] - [ 0.0056053900000000, 0.0002162400000000, 0.0000517000000000 ] - [ -0.0112877100000000, 0.0003316000000000, 0.0001421500000000 ] - [ -0.0031701600000000, 0.0048201600000000, 0.0002853500000000 ] - [ -0.0029351100000000, -0.0050448800000000, -0.0003161100000000 ] - [ 0.0029075400000000, -0.0035676100000000, -0.0002983800000000 ] - [ 0.0029971700000000, 0.0031293100000000, 0.0002573200000000 ] - [ -0.0086635800000000, -0.0082474600000000, -0.0003743500000000 ] - [ 0.0088989300000000, 0.0002011200000000, 0.0000280300000000 ] - [ -0.0087779600000000, 0.0084583600000000, 0.0004760900000000 ] - [ 0.0086798700000000, 0.0001821600000000, 0.0000243000000000 ] - [ -0.0028996500000000, 0.0046573200000000, 0.0001595900000000 ] - [ 0.0027409800000000, 0.0033748000000000, 0.0003328500000000 ] - [ 0.0026685900000000, -0.0038568900000000, -0.0003696100000000 ] - [ -0.0027126600000000, -0.0049246400000000, -0.0001928600000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001300700000000, 0.0000751000000000, 0.0134357500000000 ] - [ 0.0000564000000000, -0.0000666700000000, 0.0136490800000000 ] - [ -0.0000564000000000, -0.0000666700000000, 0.0136490800000000 ] - [ -0.0001300700000000, 0.0000751000000000, 0.0134357500000000 ] - [ 0.0000000000000000, -0.0001035500000000, 0.0135718100000000 ] - [ -0.0000295400000000, 0.0000821800000000, 0.0136490800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0135101100000000 ] - [ 0.0000295400000000, 0.0000821800000000, 0.0136490800000000 ] - [ -0.0000174300000000, -0.0000100600000000, 0.0135845600000000 ] - [ 0.0000174300000000, -0.0000100600000000, 0.0135845600000000 ] - [ -0.0000859400000000, -0.0000155100000000, 0.0136490800000000 ] - [ 0.0000859400000000, -0.0000155100000000, 0.0136490800000000 ] - [ -0.0000896800000000, 0.0000517800000000, 0.0135718100000000 ] - [ 0.0000000000000000, 0.0000201300000000, 0.0135845600000000 ] - [ 0.0000896800000000, 0.0000517800000000, 0.0135718100000000 ] - [ 0.0000000000000000, -0.0001502000000000, 0.0134357500000000 ] - [ 0.0001225600000000, 0.0000707600000000, 0.0136174200000000 ] - [ 0.0000461500000000, -0.0000411300000000, 0.0137090300000000 ] - [ -0.0000461500000000, -0.0000411300000000, 0.0137090300000000 ] - [ -0.0001225600000000, 0.0000707600000000, 0.0136174200000000 ] - [ 0.0000000000000000, -0.0001074300000000, 0.0136603400000000 ] - [ -0.0000125500000000, 0.0000605300000000, 0.0137090300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0135263200000000 ] - [ 0.0000125500000000, 0.0000605300000000, 0.0137090300000000 ] - [ -0.0000150700000000, -0.0000087000000000, 0.0135725200000000 ] - [ 0.0000150700000000, -0.0000087000000000, 0.0135725200000000 ] - [ -0.0000586900000000, -0.0000194000000000, 0.0137090300000000 ] - [ 0.0000586900000000, -0.0000194000000000, 0.0137090300000000 ] - [ -0.0000930400000000, 0.0000537100000000, 0.0136603400000000 ] - [ 0.0000000000000000, 0.0000174000000000, 0.0135725200000000 ] - [ 0.0000930400000000, 0.0000537100000000, 0.0136603400000000 ] - [ 0.0000000000000000, -0.0001415200000000, 0.0136174200000000 ] - [ -0.0142599300000000, -0.0082329700000000, 0.0339189900000000 ] - [ 0.0000921800000000, -0.0002060400000000, 0.0137477900000000 ] - [ -0.0000921800000000, -0.0002060400000000, 0.0137477900000000 ] - [ 0.0142599300000000, -0.0082329700000000, 0.0339189900000000 ] - [ 0.0000000000000000, -0.0004913100000000, 0.0147748400000000 ] - [ -0.0001323400000000, 0.0001828500000000, 0.0137477900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0137576300000000 ] - [ 0.0001323400000000, 0.0001828500000000, 0.0137477900000000 ] - [ -0.0001470900000000, -0.0000849200000000, 0.0142778800000000 ] - [ 0.0001470900000000, -0.0000849200000000, 0.0142778800000000 ] - [ -0.0002245200000000, 0.0000231900000000, 0.0137477900000000 ] - [ 0.0002245200000000, 0.0000231900000000, 0.0137477900000000 ] - [ -0.0004254900000000, 0.0002456600000000, 0.0147748400000000 ] - [ 0.0000000000000000, 0.0001698400000000, 0.0142778800000000 ] - [ 0.0004254900000000, 0.0002456600000000, 0.0147748400000000 ] - [ 0.0000000000000000, 0.0164659400000000, 0.0339189900000000 ] - [ 0.0000000000000000, 0.0173406900000000, 0.0071847100000000 ] - [ 0.0004344900000000, 0.0002508500000000, -0.0125568100000000 ] - [ 0.0000000000000000, 0.0001775200000000, -0.0130266000000000 ] - [ -0.0004344900000000, 0.0002508500000000, -0.0125568100000000 ] - [ 0.0002275200000000, 0.0000293700000000, -0.0135664700000000 ] - [ -0.0002275200000000, 0.0000293700000000, -0.0135664700000000 ] - [ 0.0001537400000000, -0.0000887600000000, -0.0130266000000000 ] - [ -0.0001537400000000, -0.0000887600000000, -0.0130266000000000 ] - [ 0.0001391900000000, 0.0001823600000000, -0.0135664700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0135824500000000 ] - [ -0.0001391900000000, 0.0001823600000000, -0.0135664700000000 ] - [ 0.0000000000000000, -0.0005017100000000, -0.0125568100000000 ] - [ 0.0150174800000000, -0.0086703500000000, 0.0071847100000000 ] - [ -0.0000883300000000, -0.0002117200000000, -0.0135664700000000 ] - [ 0.0000883300000000, -0.0002117200000000, -0.0135664700000000 ] - [ -0.0150174800000000, -0.0086703500000000, 0.0071847100000000 ] - [ 0.0000000000000000, -0.0001458300000000, -0.0137015900000000 ] - [ 0.0000932600000000, 0.0000538500000000, -0.0136600400000000 ] - [ 0.0000000000000000, 0.0000177300000000, -0.0137485700000000 ] - [ -0.0000932600000000, 0.0000538500000000, -0.0136600400000000 ] - [ 0.0000606900000000, -0.0000198700000000, -0.0136122800000000 ] - [ -0.0000606900000000, -0.0000198700000000, -0.0136122800000000 ] - [ 0.0000153500000000, -0.0000088600000000, -0.0137485700000000 ] - [ -0.0000153500000000, -0.0000088600000000, -0.0137485700000000 ] - [ 0.0000131300000000, 0.0000624900000000, -0.0136122800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0137968400000000 ] - [ -0.0000131300000000, 0.0000624900000000, -0.0136122800000000 ] - [ 0.0000000000000000, -0.0001076900000000, -0.0136600400000000 ] - [ -0.0001263000000000, 0.0000729200000000, -0.0137015900000000 ] - [ -0.0000475500000000, -0.0000426200000000, -0.0136122800000000 ] - [ 0.0000475500000000, -0.0000426200000000, -0.0136122800000000 ] - [ 0.0001263000000000, 0.0000729200000000, -0.0137015900000000 ] - [ 0.0000000000000000, -0.0001534400000000, -0.0138849700000000 ] - [ 0.0000877500000000, 0.0000506600000000, -0.0137597100000000 ] - [ 0.0000000000000000, 0.0000222000000000, -0.0137420200000000 ] - [ -0.0000877500000000, 0.0000506600000000, -0.0137597100000000 ] - [ 0.0000853500000000, -0.0000168100000000, -0.0136783200000000 ] - [ -0.0000853500000000, -0.0000168100000000, -0.0136783200000000 ] - [ 0.0000192200000000, -0.0000111000000000, -0.0137420200000000 ] - [ -0.0000192200000000, -0.0000111000000000, -0.0137420200000000 ] - [ 0.0000281200000000, 0.0000823200000000, -0.0136783200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0138184100000000 ] - [ -0.0000281200000000, 0.0000823200000000, -0.0136783200000000 ] - [ 0.0000000000000000, -0.0001013300000000, -0.0137597100000000 ] - [ -0.0001328800000000, 0.0000767200000000, -0.0138849700000000 ] - [ -0.0000572300000000, -0.0000655100000000, -0.0136783200000000 ] - [ 0.0000572300000000, -0.0000655100000000, -0.0136783200000000 ] - [ 0.0001328800000000, 0.0000767200000000, -0.0138849700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1377380400000000 ] - [ -0.0000464400000000, -0.0002593200000000, 0.0010299900000000 ] - [ 0.0000000000000000, 0.0006608500000000, 0.0010196800000000 ] - [ 0.0000464400000000, -0.0002593200000000, 0.0010299900000000 ] - [ 0.0002478000000000, 0.0000894400000000, 0.0010299900000000 ] - [ -0.0002478000000000, 0.0000894400000000, 0.0010299900000000 ] - [ -0.0005852500000000, -0.0003379000000000, -0.0011201900000000 ] - [ 0.0005852500000000, -0.0003379000000000, -0.0011201900000000 ] - [ -0.0005723100000000, -0.0003304200000000, 0.0010196800000000 ] - [ 0.0000000000000000, 0.0007620300000000, -0.0011117600000000 ] - [ 0.0005723100000000, -0.0003304200000000, 0.0010196800000000 ] - [ 0.0000000000000000, 0.0006757900000000, -0.0011201900000000 ] - [ 0.0002013500000000, 0.0001698800000000, 0.0010299900000000 ] - [ 0.0006599400000000, -0.0003810100000000, -0.0011117600000000 ] - [ -0.0006599400000000, -0.0003810100000000, -0.0011117600000000 ] - [ -0.0002013500000000, 0.0001698800000000, 0.0010299900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008232000000000 ] - [ 0.0001235000000000, -0.0002776100000000, -0.0000645300000000 ] - [ 0.0000000000000000, 0.0004982400000000, -0.0000801500000000 ] - [ -0.0001235000000000, -0.0002776100000000, -0.0000645300000000 ] - [ 0.0001786700000000, 0.0002457600000000, -0.0000645300000000 ] - [ -0.0001786700000000, 0.0002457600000000, -0.0000645300000000 ] - [ -0.0003468800000000, -0.0002002700000000, 0.0002696000000000 ] - [ 0.0003468800000000, -0.0002002700000000, 0.0002696000000000 ] - [ -0.0004314900000000, -0.0002491200000000, -0.0000801500000000 ] - [ 0.0000000000000000, 0.0003210500000000, 0.0002528100000000 ] - [ 0.0004314900000000, -0.0002491200000000, -0.0000801500000000 ] - [ 0.0000000000000000, 0.0004005400000000, 0.0002696000000000 ] - [ 0.0003021700000000, 0.0000318500000000, -0.0000645300000000 ] - [ 0.0002780400000000, -0.0001605300000000, 0.0002528100000000 ] - [ -0.0002780400000000, -0.0001605300000000, 0.0002528100000000 ] - [ -0.0003021700000000, 0.0000318500000000, -0.0000645300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008202000000000 ] - [ -0.0001261100000000, -0.0002718400000000, -0.0000609400000000 ] - [ 0.0000000000000000, 0.0004929800000000, -0.0000784300000000 ] - [ 0.0001261100000000, -0.0002718400000000, -0.0000609400000000 ] - [ 0.0002984700000000, 0.0000267100000000, -0.0000609400000000 ] - [ -0.0002984700000000, 0.0000267100000000, -0.0000609400000000 ] - [ -0.0002749000000000, -0.0001587200000000, 0.0002537100000000 ] - [ 0.0002749000000000, -0.0001587200000000, 0.0002537100000000 ] - [ -0.0004269400000000, -0.0002464900000000, -0.0000784300000000 ] - [ 0.0000000000000000, 0.0004106700000000, 0.0002689100000000 ] - [ 0.0004269400000000, -0.0002464900000000, -0.0000784300000000 ] - [ 0.0000000000000000, 0.0003174300000000, 0.0002537100000000 ] - [ 0.0001723600000000, 0.0002451300000000, -0.0000609400000000 ] - [ 0.0003556500000000, -0.0002053300000000, 0.0002689100000000 ] - [ -0.0003556500000000, -0.0002053300000000, 0.0002689100000000 ] - [ -0.0001723600000000, 0.0002451300000000, -0.0000609400000000 ]