# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6681b8d3-7b11-446d-b0fb-c0599378d3f3/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 NaNbO3 / Pm-3m (221) / materials id 3136](https://mdr.nims.go.jp/datasets/9d92df8e-cd6b-4ecd-8f85-283d88a9dccc) ## 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: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.978406010000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.978406010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.978406010000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Nb # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reciprocal_lattice: # without 2pi - [ 0.251356949865456, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.251356949865456, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.251356949865456 ] # c*unit_cell: lattice: - [ 3.978406010000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.978406010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.978406010000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Nb # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 5supercell: lattice: - [ 11.935218030000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.935218030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.935218030000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.666666666666667, 0.166666666666667, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.666666666666667, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.833333333333333, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.333333333333333, 0.833333333333333, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.666666666666667, 0.833333333333333, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 17 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.166666666666667, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 20 coordinates: [ 0.333333333333333, 0.166666666666667, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 21 coordinates: [ 0.666666666666667, 0.166666666666667, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 23 coordinates: [ 0.333333333333333, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 24 coordinates: [ 0.666666666666667, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.833333333333333, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.333333333333333, 0.833333333333333, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 27 coordinates: [ 0.666666666666667, 0.833333333333333, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 28 coordinates: [ 0.166666666666667, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 30 coordinates: [ 0.833333333333333, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 31 coordinates: [ 0.166666666666667, 0.333333333333333, 0.166666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.333333333333333, 0.166666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 33 coordinates: [ 0.833333333333333, 0.333333333333333, 0.166666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 34 coordinates: [ 0.166666666666667, 0.666666666666667, 0.166666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.666666666666667, 0.166666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 36 coordinates: [ 0.833333333333333, 0.666666666666667, 0.166666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.833333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.833333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.833333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.833333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.833333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.833333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 55 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.166666666666667, 0.166666666666667, 0.333333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 65 coordinates: [ 0.500000000000000, 0.166666666666667, 0.333333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 66 coordinates: [ 0.833333333333333, 0.166666666666667, 0.333333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 67 coordinates: [ 0.166666666666667, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 69 coordinates: [ 0.833333333333333, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 70 coordinates: [ 0.166666666666667, 0.833333333333333, 0.333333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 71 coordinates: [ 0.500000000000000, 0.833333333333333, 0.333333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 72 coordinates: [ 0.833333333333333, 0.833333333333333, 0.333333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.666666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.666666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.666666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.666666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.666666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 81 coordinates: [ 0.833333333333333, 0.833333333333333, 0.666666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: Na # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 22.989769 reduced_to: 82 - symbol: Na # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 22.989769 reduced_to: 82 - symbol: Nb # 109 coordinates: [ 0.166666666666667, 0.166666666666667, 0.166666666666667 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 110 coordinates: [ 0.500000000000000, 0.166666666666667, 0.166666666666667 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 111 coordinates: [ 0.833333333333333, 0.166666666666667, 0.166666666666667 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.166666666666667 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.166666666666667 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 115 coordinates: [ 0.166666666666667, 0.833333333333333, 0.166666666666667 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 116 coordinates: [ 0.500000000000000, 0.833333333333333, 0.166666666666667 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 117 coordinates: [ 0.833333333333333, 0.833333333333333, 0.166666666666667 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 127 coordinates: [ 0.166666666666667, 0.166666666666667, 0.833333333333333 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 128 coordinates: [ 0.500000000000000, 0.166666666666667, 0.833333333333333 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 129 coordinates: [ 0.833333333333333, 0.166666666666667, 0.833333333333333 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 130 coordinates: [ 0.166666666666667, 0.500000000000000, 0.833333333333333 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 131 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 132 coordinates: [ 0.833333333333333, 0.500000000000000, 0.833333333333333 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 133 coordinates: [ 0.166666666666667, 0.833333333333333, 0.833333333333333 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 134 coordinates: [ 0.500000000000000, 0.833333333333333, 0.833333333333333 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 135 coordinates: [ 0.833333333333333, 0.833333333333333, 0.833333333333333 ] mass: 92.906380 reduced_to: 109born_effective_charge:- # 1 (O) - [ -7.897505300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.791069410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.791069410000000 ]- # 2 (O) - [ -1.791069410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -7.897505300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.791069410000000 ]- # 3 (O) - [ -1.791069410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.791069410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.897505300000000 ]- # 4 (Na) - [ 1.155184330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.155184330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.155184330000000 ]- # 5 (Nb) - [ 10.324459790000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.324459790000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.324459790000001 ]dielectric_constant: - [ 7.068778810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.068778810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.068778810000000 ]displacements:- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0378382300000000, 0.0000000000000000 ] - [ -0.0001094600000000, 0.0027136500000000, 0.0000000000000000 ] - [ 0.0001094600000000, 0.0027136500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0017240100000000, 0.0000000000000000 ] - [ 0.0025388900000000, 0.0015499800000000, 0.0000000000000000 ] - [ -0.0025388900000000, 0.0015499800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0017205100000000, 0.0000000000000000 ] - [ -0.0024944000000000, 0.0015432100000000, 0.0000000000000000 ] - [ 0.0024944000000000, 0.0015432100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004424700000000, -0.0000044500000000 ] - [ -0.0000011900000000, -0.0000576000000000, -0.0000051600000000 ] - [ 0.0000011900000000, -0.0000576000000000, -0.0000051600000000 ] - [ 0.0000000000000000, 0.0001554900000000, 0.0002869900000000 ] - [ 0.0001973000000000, 0.0000704200000000, 0.0001524600000000 ] - [ -0.0001973000000000, 0.0000704200000000, 0.0001524600000000 ] - [ 0.0000000000000000, 0.0001581600000000, -0.0002876600000000 ] - [ -0.0001914800000000, 0.0000720600000000, -0.0001511500000000 ] - [ 0.0001914800000000, 0.0000720600000000, -0.0001511500000000 ] - [ 0.0000000000000000, -0.0004424700000000, 0.0000044500000000 ] - [ -0.0000011900000000, -0.0000576000000000, 0.0000051600000000 ] - [ 0.0000011900000000, -0.0000576000000000, 0.0000051600000000 ] - [ 0.0000000000000000, 0.0001554900000000, -0.0002869900000000 ] - [ 0.0001973000000000, 0.0000704200000000, -0.0001524600000000 ] - [ -0.0001973000000000, 0.0000704200000000, -0.0001524600000000 ] - [ 0.0000000000000000, 0.0001581600000000, 0.0002876600000000 ] - [ -0.0001914800000000, 0.0000720600000000, 0.0001511500000000 ] - [ 0.0001914800000000, 0.0000720600000000, 0.0001511500000000 ] - [ -0.0127289800000000, 0.0112329200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006209800000000, 0.0000000000000000 ] - [ 0.0127289800000000, 0.0112329200000000, 0.0000000000000000 ] - [ 0.0129468200000000, 0.0113507200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006907200000000, 0.0000000000000000 ] - [ -0.0129468200000000, 0.0113507200000000, 0.0000000000000000 ] - [ 0.0000058400000000, 0.0050255300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0028716100000000, 0.0000000000000000 ] - [ -0.0000058400000000, 0.0050255300000000, 0.0000000000000000 ] - [ -0.0001412800000000, -0.0005961900000000, -0.0001628600000000 ] - [ 0.0000000000000000, -0.0002999900000000, -0.0000425000000000 ] - [ 0.0001412800000000, -0.0005961900000000, -0.0001628600000000 ] - [ 0.0001429900000000, -0.0006141700000000, 0.0001616200000000 ] - [ 0.0000000000000000, -0.0003160800000000, 0.0000422900000000 ] - [ -0.0001429900000000, -0.0006141700000000, 0.0001616200000000 ] - [ 0.0000014700000000, 0.0011100800000000, -0.0000001800000000 ] - [ 0.0000000000000000, 0.0006160500000000, 0.0000011900000000 ] - [ -0.0000014700000000, 0.0011100800000000, -0.0000001800000000 ] - [ -0.0001412800000000, -0.0005961900000000, 0.0001628600000000 ] - [ 0.0000000000000000, -0.0002999900000000, 0.0000425000000000 ] - [ 0.0001412800000000, -0.0005961900000000, 0.0001628600000000 ] - [ 0.0001429900000000, -0.0006141700000000, -0.0001616200000000 ] - [ 0.0000000000000000, -0.0003160800000000, -0.0000422900000000 ] - [ -0.0001429900000000, -0.0006141700000000, -0.0001616200000000 ] - [ 0.0000014700000000, 0.0011100800000000, 0.0000001800000000 ] - [ 0.0000000000000000, 0.0006160500000000, -0.0000011900000000 ] - [ -0.0000014700000000, 0.0011100800000000, 0.0000001800000000 ] - [ -0.0000154200000000, -0.0040170800000000, 0.0000456700000000 ] - [ 0.0000000000000000, -0.0002738900000000, 0.0000200600000000 ] - [ 0.0000154200000000, -0.0040170800000000, 0.0000456700000000 ] - [ 0.0001622300000000, 0.0007139300000000, -0.0016122400000000 ] - [ 0.0000000000000000, 0.0001009100000000, -0.0005527700000000 ] - [ -0.0001622300000000, 0.0007139300000000, -0.0016122400000000 ] - [ -0.0001620600000000, 0.0007152200000000, 0.0015922500000000 ] - [ 0.0000000000000000, 0.0001072200000000, 0.0005412600000000 ] - [ 0.0001620600000000, 0.0007152200000000, 0.0015922500000000 ] - [ -0.0000154200000000, -0.0040170800000000, -0.0000456700000000 ] - [ 0.0000000000000000, -0.0002738900000000, -0.0000200600000000 ] - [ 0.0000154200000000, -0.0040170800000000, -0.0000456700000000 ] - [ 0.0001622300000000, 0.0007139300000000, 0.0016122400000000 ] - [ 0.0000000000000000, 0.0001009100000000, 0.0005527700000000 ] - [ -0.0001622300000000, 0.0007139300000000, 0.0016122400000000 ] - [ -0.0001620600000000, 0.0007152200000000, -0.0015922500000000 ] - [ 0.0000000000000000, 0.0001072200000000, -0.0005412600000000 ] - [ 0.0001620600000000, 0.0007152200000000, -0.0015922500000000 ] - [ 0.0000006300000000, -0.0002746600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001058900000000, 0.0000000000000000 ] - [ -0.0000006300000000, -0.0002746600000000, 0.0000000000000000 ] - [ 0.0000452200000000, 0.0001034100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000485700000000, 0.0000000000000000 ] - [ -0.0000452200000000, 0.0001034100000000, 0.0000000000000000 ] - [ -0.0000411600000000, 0.0001064800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000492400000000, 0.0000000000000000 ] - [ 0.0000411600000000, 0.0001064800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0012266800000000, -0.0031259700000000 ] - [ 0.0002879700000000, 0.0002251400000000, -0.0004465500000000 ] - [ -0.0002879700000000, 0.0002251400000000, -0.0004465500000000 ] - [ 0.0000000000000000, -0.0011993500000000, 0.0031226700000000 ] - [ -0.0002913300000000, 0.0002374500000000, 0.0004460500000000 ] - [ 0.0002913300000000, 0.0002374500000000, 0.0004460500000000 ] - [ 0.0000000000000000, -0.0005388700000000, 0.0000020000000000 ] - [ -0.0000008600000000, -0.0003606400000000, 0.0000018500000000 ] - [ 0.0000008600000000, -0.0003606400000000, 0.0000018500000000 ] - [ 0.0000000000000000, -0.0012266800000000, 0.0031259700000000 ] - [ 0.0002879700000000, 0.0002251400000000, 0.0004465500000000 ] - [ -0.0002879700000000, 0.0002251400000000, 0.0004465500000000 ] - [ 0.0000000000000000, -0.0011993500000000, -0.0031226700000000 ] - [ -0.0002913300000000, 0.0002374500000000, -0.0004460500000000 ] - [ 0.0002913300000000, 0.0002374500000000, -0.0004460500000000 ] - [ 0.0000000000000000, -0.0005388700000000, -0.0000020000000000 ] - [ -0.0000008600000000, -0.0003606400000000, -0.0000018500000000 ] - [ 0.0000008600000000, -0.0003606400000000, -0.0000018500000000 ] - [ 0.0000000000000000, 0.0000885400000000, 0.0000000000000000 ] - [ 0.0000208700000000, 0.0000665900000000, 0.0000000000000000 ] - [ -0.0000208700000000, 0.0000665900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000920300000000, 0.0000000000000000 ] - [ -0.0000213300000000, 0.0000703700000000, 0.0000000000000000 ] - [ 0.0000213300000000, 0.0000703700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001800000000000, 0.0000000000000000 ] - [ -0.0000002100000000, -0.0001401800000000, 0.0000000000000000 ] - [ 0.0000002100000000, -0.0001401800000000, 0.0000000000000000 ] - [ -0.0003596000000000, 0.0142573800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0014995200000000, 0.0000000000000000 ] - [ 0.0003596000000000, 0.0142573800000000, 0.0000000000000000 ] - [ -0.0016107600000000, -0.0112158900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0015607000000000, 0.0000000000000000 ] - [ 0.0016107600000000, -0.0112158900000000, 0.0000000000000000 ] - [ 0.0015782500000000, -0.0111485700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0016112300000000, 0.0000000000000000 ] - [ -0.0015782500000000, -0.0111485700000000, 0.0000000000000000 ] - [ -0.0000030800000000, 0.0011977000000000, 0.0000186700000000 ] - [ 0.0000000000000000, 0.0005534300000000, 0.0000141500000000 ] - [ 0.0000030800000000, 0.0011977000000000, 0.0000186700000000 ] - [ -0.0002664300000000, -0.0005462400000000, -0.0013535900000000 ] - [ 0.0000000000000000, -0.0002709300000000, -0.0004420500000000 ] - [ 0.0002664300000000, -0.0005462400000000, -0.0013535900000000 ] - [ 0.0002610000000000, -0.0005611100000000, 0.0013356200000000 ] - [ 0.0000000000000000, -0.0002849600000000, 0.0004311600000000 ] - [ -0.0002610000000000, -0.0005611100000000, 0.0013356200000000 ] - [ -0.0000030800000000, 0.0011977000000000, -0.0000186700000000 ] - [ 0.0000000000000000, 0.0005534300000000, -0.0000141500000000 ] - [ 0.0000030800000000, 0.0011977000000000, -0.0000186700000000 ] - [ -0.0002664300000000, -0.0005462400000000, 0.0013535900000000 ] - [ 0.0000000000000000, -0.0002709300000000, 0.0004420500000000 ] - [ 0.0002664300000000, -0.0005462400000000, 0.0013535900000000 ] - [ 0.0002610000000000, -0.0005611100000000, -0.0013356200000000 ] - [ 0.0000000000000000, -0.0002849600000000, -0.0004311600000000 ] - [ -0.0002610000000000, -0.0005611100000000, -0.0013356200000000 ]- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2495721500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0616311100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0609572800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0136676600000000, -0.0000064800000000, 0.0000000000000000 ] - [ 0.0080121200000000, 0.0025203900000000, 0.0000000000000000 ] - [ 0.0080298400000000, -0.0025134800000000, 0.0000000000000000 ] - [ -0.0136676600000000, 0.0000064800000000, 0.0000000000000000 ] - [ 0.0080121200000000, -0.0025203900000000, 0.0000000000000000 ] - [ 0.0080298400000000, 0.0025134800000000, 0.0000000000000000 ] - [ -0.0136676600000000, 0.0000000000000000, -0.0000064800000000 ] - [ 0.0080121200000000, 0.0000000000000000, 0.0025203900000000 ] - [ 0.0080298400000000, 0.0000000000000000, -0.0025134800000000 ] - [ -0.0040519900000000, -0.0000022000000000, -0.0000022000000000 ] - [ 0.0020085900000000, 0.0001950300000000, 0.0001950300000000 ] - [ 0.0020231900000000, -0.0001947300000000, -0.0001947300000000 ] - [ -0.0040519900000000, 0.0000022000000000, -0.0000022000000000 ] - [ 0.0020085900000000, -0.0001950300000000, 0.0001950300000000 ] - [ 0.0020231900000000, 0.0001947300000000, -0.0001947300000000 ] - [ -0.0136676600000000, 0.0000000000000000, 0.0000064800000000 ] - [ 0.0080121200000000, 0.0000000000000000, -0.0025203900000000 ] - [ 0.0080298400000000, 0.0000000000000000, 0.0025134800000000 ] - [ -0.0040519900000000, -0.0000022000000000, 0.0000022000000000 ] - [ 0.0020085900000000, 0.0001950300000000, -0.0001950300000000 ] - [ 0.0020231900000000, -0.0001947300000000, 0.0001947300000000 ] - [ -0.0040519900000000, 0.0000022000000000, 0.0000022000000000 ] - [ 0.0020085900000000, -0.0001950300000000, -0.0001950300000000 ] - [ 0.0020231900000000, 0.0001947300000000, 0.0001947300000000 ] - [ 0.0112296200000000, -0.0383783200000000, 0.0000000000000000 ] - [ 0.0050259900000000, -0.0000430800000000, 0.0000000000000000 ] - [ 0.0113507300000000, 0.0380799300000000, 0.0000000000000000 ] - [ 0.0112296200000000, 0.0383783200000000, 0.0000000000000000 ] - [ 0.0050259900000000, 0.0000430800000000, 0.0000000000000000 ] - [ 0.0113507300000000, -0.0380799300000000, 0.0000000000000000 ] - [ -0.0006559700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0028706500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006553600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006106000000000, -0.0032289700000000, 0.0015972200000000 ] - [ 0.0011101500000000, -0.0000101200000000, 0.0000024900000000 ] - [ -0.0006000800000000, 0.0032291100000000, -0.0016076900000000 ] - [ -0.0006106000000000, 0.0032289700000000, 0.0015972200000000 ] - [ 0.0011101500000000, 0.0000101200000000, 0.0000024900000000 ] - [ -0.0006000800000000, -0.0032291100000000, -0.0016076900000000 ] - [ -0.0003105000000000, 0.0000000000000000, 0.0005469900000000 ] - [ 0.0006163000000000, 0.0000000000000000, 0.0000014400000000 ] - [ -0.0003049700000000, 0.0000000000000000, -0.0005483700000000 ] - [ -0.0006106000000000, -0.0032289700000000, -0.0015972200000000 ] - [ 0.0011101500000000, -0.0000101200000000, -0.0000024900000000 ] - [ -0.0006000800000000, 0.0032291100000000, 0.0016076900000000 ] - [ -0.0006106000000000, 0.0032289700000000, -0.0015972200000000 ] - [ 0.0011101500000000, 0.0000101200000000, -0.0000024900000000 ] - [ -0.0006000800000000, -0.0032291100000000, 0.0016076900000000 ] - [ -0.0003105000000000, 0.0000000000000000, -0.0005469900000000 ] - [ 0.0006163000000000, 0.0000000000000000, -0.0000014400000000 ] - [ -0.0003049700000000, 0.0000000000000000, 0.0005483700000000 ] - [ 0.0112296200000000, 0.0000000000000000, -0.0383783200000000 ] - [ 0.0050259900000000, 0.0000000000000000, -0.0000430800000000 ] - [ 0.0113507300000000, 0.0000000000000000, 0.0380799300000000 ] - [ -0.0006106000000000, 0.0015972200000000, -0.0032289700000000 ] - [ 0.0011101500000000, 0.0000024900000000, -0.0000101200000000 ] - [ -0.0006000800000000, -0.0016076900000000, 0.0032291100000000 ] - [ -0.0006106000000000, -0.0015972200000000, -0.0032289700000000 ] - [ 0.0011101500000000, -0.0000024900000000, -0.0000101200000000 ] - [ -0.0006000800000000, 0.0016076900000000, 0.0032291100000000 ] - [ 0.0112296200000000, 0.0000000000000000, 0.0383783200000000 ] - [ 0.0050259900000000, 0.0000000000000000, 0.0000430800000000 ] - [ 0.0113507300000000, 0.0000000000000000, -0.0380799300000000 ] - [ -0.0006106000000000, 0.0015972200000000, 0.0032289700000000 ] - [ 0.0011101500000000, 0.0000024900000000, 0.0000101200000000 ] - [ -0.0006000800000000, -0.0016076900000000, -0.0032291100000000 ] - [ -0.0006106000000000, -0.0015972200000000, 0.0032289700000000 ] - [ 0.0011101500000000, -0.0000024900000000, 0.0000101200000000 ] - [ -0.0006000800000000, 0.0016076900000000, -0.0032291100000000 ] - [ -0.0006559700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0028706500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006553600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003105000000000, 0.0005469900000000, 0.0000000000000000 ] - [ 0.0006163000000000, 0.0000014400000000, 0.0000000000000000 ] - [ -0.0003049700000000, -0.0005483700000000, 0.0000000000000000 ] - [ -0.0003105000000000, -0.0005469900000000, 0.0000000000000000 ] - [ 0.0006163000000000, -0.0000014400000000, 0.0000000000000000 ] - [ -0.0003049700000000, 0.0005483700000000, 0.0000000000000000 ] - [ 0.0050452300000000, -0.0000721400000000, -0.0000721400000000 ] - [ -0.0019280300000000, 0.0013821700000000, 0.0013821700000000 ] - [ -0.0019433200000000, -0.0013761300000000, -0.0013761300000000 ] - [ 0.0050452300000000, 0.0000721400000000, -0.0000721400000000 ] - [ -0.0019280300000000, -0.0013821700000000, 0.0013821700000000 ] - [ -0.0019433200000000, 0.0013761300000000, -0.0013761300000000 ] - [ 0.0012063400000000, 0.0000000000000000, -0.0000001700000000 ] - [ -0.0005922200000000, 0.0000000000000000, 0.0003168300000000 ] - [ -0.0005973200000000, 0.0000000000000000, -0.0003137100000000 ] - [ 0.0050452300000000, -0.0000721400000000, 0.0000721400000000 ] - [ -0.0019280300000000, 0.0013821700000000, -0.0013821700000000 ] - [ -0.0019433200000000, -0.0013761300000000, 0.0013761300000000 ] - [ 0.0050452300000000, 0.0000721400000000, 0.0000721400000000 ] - [ -0.0019280300000000, -0.0013821700000000, -0.0013821700000000 ] - [ -0.0019433200000000, 0.0013761300000000, 0.0013761300000000 ] - [ 0.0012063400000000, 0.0000000000000000, 0.0000001700000000 ] - [ -0.0005922200000000, 0.0000000000000000, -0.0003168300000000 ] - [ -0.0005973200000000, 0.0000000000000000, 0.0003137100000000 ] - [ 0.0012063400000000, -0.0000001700000000, 0.0000000000000000 ] - [ -0.0005922200000000, 0.0003168300000000, 0.0000000000000000 ] - [ -0.0005973200000000, -0.0003137100000000, 0.0000000000000000 ] - [ 0.0012063400000000, 0.0000001700000000, 0.0000000000000000 ] - [ -0.0005922200000000, -0.0003168300000000, 0.0000000000000000 ] - [ -0.0005973200000000, 0.0003137100000000, 0.0000000000000000 ] - [ 0.0007630900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003804000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003840200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0318523000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0486624100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0245776800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0050646700000000, -0.0225996700000000, 0.0000000000000000 ] - [ -0.0120307500000000, -0.0000304800000000, 0.0000000000000000 ] - [ 0.0050257800000000, 0.0226057800000000, 0.0000000000000000 ] - [ 0.0050646700000000, 0.0225996700000000, 0.0000000000000000 ] - [ -0.0120307500000000, 0.0000304800000000, 0.0000000000000000 ] - [ 0.0050257800000000, -0.0226057800000000, 0.0000000000000000 ] - [ 0.0050646700000000, 0.0000000000000000, -0.0225996700000000 ] - [ -0.0120307500000000, 0.0000000000000000, -0.0000304800000000 ] - [ 0.0050257800000000, 0.0000000000000000, 0.0226057800000000 ] - [ 0.0017229700000000, -0.0024467000000000, -0.0024467000000000 ] - [ -0.0034128300000000, -0.0000071000000000, -0.0000071000000000 ] - [ 0.0017039800000000, 0.0024541900000000, 0.0024541900000000 ] - [ 0.0017229700000000, 0.0024467000000000, -0.0024467000000000 ] - [ -0.0034128300000000, 0.0000071000000000, -0.0000071000000000 ] - [ 0.0017039800000000, -0.0024541900000000, 0.0024541900000000 ] - [ 0.0050646700000000, 0.0000000000000000, 0.0225996700000000 ] - [ -0.0120307500000000, 0.0000000000000000, 0.0000304800000000 ] - [ 0.0050257800000000, 0.0000000000000000, -0.0226057800000000 ] - [ 0.0017229700000000, -0.0024467000000000, 0.0024467000000000 ] - [ -0.0034128300000000, -0.0000071000000000, 0.0000071000000000 ] - [ 0.0017039800000000, 0.0024541900000000, -0.0024541900000000 ] - [ 0.0017229700000000, 0.0024467000000000, 0.0024467000000000 ] - [ -0.0034128300000000, 0.0000071000000000, 0.0000071000000000 ] - [ 0.0017039800000000, -0.0024541900000000, -0.0024541900000000 ]- atom: 82 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0050444100000000, 0.0000057100000000, 0.0000057100000000 ] - [ -0.0019333900000000, -0.0002897600000000, -0.0002897600000000 ] - [ -0.0019360600000000, 0.0002885100000000, 0.0002885100000000 ] - [ 0.0012058900000000, 0.0000000000000000, 0.0000005200000000 ] - [ -0.0005937000000000, 0.0000000000000000, -0.0000212700000000 ] - [ -0.0005951800000000, 0.0000000000000000, 0.0000209700000000 ] - [ 0.0050444100000000, -0.0000057100000000, 0.0000057100000000 ] - [ -0.0019333900000000, 0.0002897600000000, -0.0002897600000000 ] - [ -0.0019360600000000, -0.0002885100000000, 0.0002885100000000 ] - [ 0.0012058900000000, 0.0000005200000000, 0.0000000000000000 ] - [ -0.0005937000000000, -0.0000212700000000, 0.0000000000000000 ] - [ -0.0005951800000000, 0.0000209700000000, 0.0000000000000000 ] - [ 0.0007637400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003816900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003834000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012058900000000, -0.0000005200000000, 0.0000000000000000 ] - [ -0.0005937000000000, 0.0000212700000000, 0.0000000000000000 ] - [ -0.0005951800000000, -0.0000209700000000, 0.0000000000000000 ] - [ 0.0050444100000000, 0.0000057100000000, -0.0000057100000000 ] - [ -0.0019333900000000, -0.0002897600000000, 0.0002897600000000 ] - [ -0.0019360600000000, 0.0002885100000000, -0.0002885100000000 ] - [ 0.0012058900000000, 0.0000000000000000, -0.0000005200000000 ] - [ -0.0005937000000000, 0.0000000000000000, 0.0000212700000000 ] - [ -0.0005951800000000, 0.0000000000000000, -0.0000209700000000 ] - [ 0.0050444100000000, -0.0000057100000000, -0.0000057100000000 ] - [ -0.0019333900000000, 0.0002897600000000, 0.0002897600000000 ] - [ -0.0019360600000000, -0.0002885100000000, -0.0002885100000000 ] - [ -0.0011958200000000, 0.0000000000000000, -0.0031215300000000 ] - [ -0.0005374000000000, 0.0000000000000000, -0.0000002300000000 ] - [ -0.0012309900000000, 0.0000000000000000, 0.0031252700000000 ] - [ 0.0002326400000000, -0.0013786200000000, -0.0004466200000000 ] - [ -0.0003598800000000, 0.0000007900000000, -0.0000003000000000 ] - [ 0.0002300300000000, 0.0013786700000000, 0.0004450200000000 ] - [ 0.0002326400000000, 0.0013786200000000, -0.0004466200000000 ] - [ -0.0003598800000000, -0.0000007900000000, -0.0000003000000000 ] - [ 0.0002300300000000, -0.0013786700000000, 0.0004450200000000 ] - [ 0.0000909000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001790600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000895700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000684500000000, -0.0003159900000000, 0.0000000000000000 ] - [ -0.0001391300000000, -0.0000006700000000, 0.0000000000000000 ] - [ 0.0000683100000000, 0.0003137300000000, 0.0000000000000000 ] - [ 0.0000684500000000, 0.0003159900000000, 0.0000000000000000 ] - [ -0.0001391300000000, 0.0000006700000000, 0.0000000000000000 ] - [ 0.0000683100000000, -0.0003137300000000, 0.0000000000000000 ] - [ -0.0011958200000000, 0.0000000000000000, 0.0031215300000000 ] - [ -0.0005374000000000, 0.0000000000000000, 0.0000002300000000 ] - [ -0.0012309900000000, 0.0000000000000000, -0.0031252700000000 ] - [ 0.0002326400000000, -0.0013786200000000, 0.0004466200000000 ] - [ -0.0003598800000000, 0.0000007900000000, 0.0000003000000000 ] - [ 0.0002300300000000, 0.0013786700000000, -0.0004450200000000 ] - [ 0.0002326400000000, 0.0013786200000000, 0.0004466200000000 ] - [ -0.0003598800000000, -0.0000007900000000, 0.0000003000000000 ] - [ 0.0002300300000000, -0.0013786700000000, -0.0004450200000000 ] - [ -0.0011958200000000, -0.0031215300000000, 0.0000000000000000 ] - [ -0.0005374000000000, -0.0000002300000000, 0.0000000000000000 ] - [ -0.0012309900000000, 0.0031252700000000, 0.0000000000000000 ] - [ 0.0000909000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001790600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000895700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011958200000000, 0.0031215300000000, 0.0000000000000000 ] - [ -0.0005374000000000, 0.0000002300000000, 0.0000000000000000 ] - [ -0.0012309900000000, -0.0031252700000000, 0.0000000000000000 ] - [ 0.0002326400000000, -0.0004466200000000, -0.0013786200000000 ] - [ -0.0003598800000000, -0.0000003000000000, 0.0000007900000000 ] - [ 0.0002300300000000, 0.0004450200000000, 0.0013786700000000 ] - [ 0.0000684500000000, 0.0000000000000000, -0.0003159900000000 ] - [ -0.0001391300000000, 0.0000000000000000, -0.0000006700000000 ] - [ 0.0000683100000000, 0.0000000000000000, 0.0003137300000000 ] - [ 0.0002326400000000, 0.0004466200000000, -0.0013786200000000 ] - [ -0.0003598800000000, 0.0000003000000000, 0.0000007900000000 ] - [ 0.0002300300000000, -0.0004450200000000, 0.0013786700000000 ] - [ 0.0002326400000000, -0.0004466200000000, 0.0013786200000000 ] - [ -0.0003598800000000, -0.0000003000000000, -0.0000007900000000 ] - [ 0.0002300300000000, 0.0004450200000000, -0.0013786700000000 ] - [ 0.0000684500000000, 0.0000000000000000, 0.0003159900000000 ] - [ -0.0001391300000000, 0.0000000000000000, 0.0000006700000000 ] - [ 0.0000683100000000, 0.0000000000000000, -0.0003137300000000 ] - [ 0.0002326400000000, 0.0004466200000000, 0.0013786200000000 ] - [ -0.0003598800000000, 0.0000003000000000, -0.0000007900000000 ] - [ 0.0002300300000000, -0.0004450200000000, -0.0013786700000000 ] - [ -0.0103253200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017701600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017505300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006940500000000, -0.0000026800000000, 0.0000000000000000 ] - [ 0.0003360100000000, 0.0002282500000000, 0.0000000000000000 ] - [ 0.0003355300000000, -0.0002278000000000, 0.0000000000000000 ] - [ -0.0006940500000000, 0.0000026800000000, 0.0000000000000000 ] - [ 0.0003360100000000, -0.0002282500000000, 0.0000000000000000 ] - [ 0.0003355300000000, 0.0002278000000000, 0.0000000000000000 ] - [ -0.0006940500000000, 0.0000000000000000, -0.0000026800000000 ] - [ 0.0003360100000000, 0.0000000000000000, 0.0002282500000000 ] - [ 0.0003355300000000, 0.0000000000000000, -0.0002278000000000 ] - [ -0.0002972300000000, -0.0000005100000000, -0.0000005100000000 ] - [ 0.0001506700000000, 0.0000568700000000, 0.0000568700000000 ] - [ 0.0001503000000000, -0.0000569800000000, -0.0000569800000000 ] - [ -0.0002972300000000, 0.0000005100000000, -0.0000005100000000 ] - [ 0.0001506700000000, -0.0000568700000000, 0.0000568700000000 ] - [ 0.0001503000000000, 0.0000569800000000, -0.0000569800000000 ] - [ -0.0006940500000000, 0.0000000000000000, 0.0000026800000000 ] - [ 0.0003360100000000, 0.0000000000000000, -0.0002282500000000 ] - [ 0.0003355300000000, 0.0000000000000000, 0.0002278000000000 ] - [ -0.0002972300000000, -0.0000005100000000, 0.0000005100000000 ] - [ 0.0001506700000000, 0.0000568700000000, -0.0000568700000000 ] - [ 0.0001503000000000, -0.0000569800000000, 0.0000569800000000 ] - [ -0.0002972300000000, 0.0000005100000000, 0.0000005100000000 ] - [ 0.0001506700000000, -0.0000568700000000, -0.0000568700000000 ] - [ 0.0001503000000000, 0.0000569800000000, 0.0000569800000000 ] - [ 0.0001463200000000, 0.0069013700000000, 0.0069013700000000 ] - [ 0.0029865500000000, 0.0000007500000000, 0.0000007500000000 ] - [ 0.0001651900000000, -0.0068648900000000, -0.0068648900000000 ] - [ -0.0004944800000000, 0.0000000000000000, 0.0002233600000000 ] - [ 0.0009792700000000, 0.0000000000000000, -0.0000001100000000 ] - [ -0.0004946600000000, 0.0000000000000000, -0.0002226700000000 ] - [ 0.0001463200000000, -0.0069013700000000, 0.0069013700000000 ] - [ 0.0029865500000000, -0.0000007500000000, 0.0000007500000000 ] - [ 0.0001651900000000, 0.0068648900000000, -0.0068648900000000 ] - [ -0.0004944800000000, 0.0002233600000000, 0.0000000000000000 ] - [ 0.0009792700000000, -0.0000001100000000, 0.0000000000000000 ] - [ -0.0004946600000000, -0.0002226700000000, 0.0000000000000000 ] - [ -0.0003167600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006348000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003165400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004944800000000, -0.0002233600000000, 0.0000000000000000 ] - [ 0.0009792700000000, 0.0000001100000000, 0.0000000000000000 ] - [ -0.0004946600000000, 0.0002226700000000, 0.0000000000000000 ] - [ 0.0001463200000000, 0.0069013700000000, -0.0069013700000000 ] - [ 0.0029865500000000, 0.0000007500000000, -0.0000007500000000 ] - [ 0.0001651900000000, -0.0068648900000000, 0.0068648900000000 ] - [ -0.0004944800000000, 0.0000000000000000, -0.0002233600000000 ] - [ 0.0009792700000000, 0.0000000000000000, 0.0000001100000000 ] - [ -0.0004946600000000, 0.0000000000000000, 0.0002226700000000 ] - [ 0.0001463200000000, -0.0069013700000000, -0.0069013700000000 ] - [ 0.0029865500000000, -0.0000007500000000, -0.0000007500000000 ] - [ 0.0001651900000000, 0.0068648900000000, 0.0068648900000000 ]- atom: 109 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0245726000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0318780100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0486647100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0050300600000000, 0.0016110400000000, 0.0000000000000000 ] - [ 0.0050626900000000, -0.0015759700000000, 0.0000000000000000 ] - [ -0.0120319500000000, -0.0000078800000000, 0.0000000000000000 ] - [ 0.0050300600000000, -0.0016110400000000, 0.0000000000000000 ] - [ 0.0050626900000000, 0.0015759700000000, 0.0000000000000000 ] - [ -0.0120319500000000, 0.0000078800000000, 0.0000000000000000 ] - [ 0.0050300600000000, 0.0000000000000000, 0.0016110400000000 ] - [ 0.0050626900000000, 0.0000000000000000, -0.0015759700000000 ] - [ -0.0120319500000000, 0.0000000000000000, -0.0000078800000000 ] - [ 0.0017145100000000, 0.0002632900000000, 0.0002632900000000 ] - [ 0.0017145000000000, -0.0002640400000000, -0.0002640400000000 ] - [ -0.0034145400000000, -0.0000004700000000, -0.0000004700000000 ] - [ 0.0017145100000000, -0.0002632900000000, 0.0002632900000000 ] - [ 0.0017145000000000, 0.0002640400000000, -0.0002640400000000 ] - [ -0.0034145400000000, 0.0000004700000000, -0.0000004700000000 ] - [ 0.0050300600000000, 0.0000000000000000, -0.0016110400000000 ] - [ 0.0050626900000000, 0.0000000000000000, 0.0015759700000000 ] - [ -0.0120319500000000, 0.0000000000000000, 0.0000078800000000 ] - [ 0.0017145100000000, 0.0002632900000000, -0.0002632900000000 ] - [ 0.0017145000000000, -0.0002640400000000, 0.0002640400000000 ] - [ -0.0034145400000000, -0.0000004700000000, 0.0000004700000000 ] - [ 0.0017145100000000, -0.0002632900000000, -0.0002632900000000 ] - [ 0.0017145000000000, 0.0002640400000000, 0.0002640400000000 ] - [ -0.0034145400000000, 0.0000004700000000, 0.0000004700000000 ] - [ 0.0142637900000000, 0.0005393000000000, 0.0000000000000000 ] - [ -0.0112254100000000, 0.0226036100000000, 0.0000000000000000 ] - [ -0.0111391300000000, -0.0226050000000000, 0.0000000000000000 ] - [ 0.0142637900000000, -0.0005393000000000, 0.0000000000000000 ] - [ -0.0112254100000000, -0.0226036100000000, 0.0000000000000000 ] - [ -0.0111391300000000, 0.0226050000000000, 0.0000000000000000 ] - [ 0.0015004800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015754800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015960900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011990900000000, -0.0000015200000000, 0.0000036100000000 ] - [ -0.0005542400000000, 0.0024483300000000, -0.0013496300000000 ] - [ -0.0005532700000000, -0.0024541100000000, 0.0013398600000000 ] - [ 0.0011990900000000, 0.0000015200000000, 0.0000036100000000 ] - [ -0.0005542400000000, -0.0024483300000000, -0.0013496300000000 ] - [ -0.0005532700000000, 0.0024541100000000, 0.0013398600000000 ] - [ 0.0005522500000000, 0.0000000000000000, 0.0000007900000000 ] - [ -0.0002774800000000, 0.0000000000000000, -0.0004365500000000 ] - [ -0.0002762000000000, 0.0000000000000000, 0.0004362100000000 ] - [ 0.0011990900000000, -0.0000015200000000, -0.0000036100000000 ] - [ -0.0005542400000000, 0.0024483300000000, 0.0013496300000000 ] - [ -0.0005532700000000, -0.0024541100000000, -0.0013398600000000 ] - [ 0.0011990900000000, 0.0000015200000000, -0.0000036100000000 ] - [ -0.0005542400000000, -0.0024483300000000, 0.0013496300000000 ] - [ -0.0005532700000000, 0.0024541100000000, -0.0013398600000000 ] - [ 0.0005522500000000, 0.0000000000000000, -0.0000007900000000 ] - [ -0.0002774800000000, 0.0000000000000000, 0.0004365500000000 ] - [ -0.0002762000000000, 0.0000000000000000, -0.0004362100000000 ] - [ 0.0142637900000000, 0.0000000000000000, 0.0005393000000000 ] - [ -0.0112254100000000, 0.0000000000000000, 0.0226036100000000 ] - [ -0.0111391300000000, 0.0000000000000000, -0.0226050000000000 ] - [ 0.0011990900000000, 0.0000036100000000, -0.0000015200000000 ] - [ -0.0005542400000000, -0.0013496300000000, 0.0024483300000000 ] - [ -0.0005532700000000, 0.0013398600000000, -0.0024541100000000 ] - [ 0.0011990900000000, -0.0000036100000000, -0.0000015200000000 ] - [ -0.0005542400000000, 0.0013496300000000, 0.0024483300000000 ] - [ -0.0005532700000000, -0.0013398600000000, -0.0024541100000000 ] - [ 0.0142637900000000, 0.0000000000000000, -0.0005393000000000 ] - [ -0.0112254100000000, 0.0000000000000000, -0.0226036100000000 ] - [ -0.0111391300000000, 0.0000000000000000, 0.0226050000000000 ] - [ 0.0011990900000000, 0.0000036100000000, 0.0000015200000000 ] - [ -0.0005542400000000, -0.0013496300000000, -0.0024483300000000 ] - [ -0.0005532700000000, 0.0013398600000000, 0.0024541100000000 ] - [ 0.0011990900000000, -0.0000036100000000, 0.0000015200000000 ] - [ -0.0005542400000000, 0.0013496300000000, -0.0024483300000000 ] - [ -0.0005532700000000, -0.0013398600000000, 0.0024541100000000 ] - [ 0.0015004800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015754800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015960900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005522500000000, 0.0000007900000000, 0.0000000000000000 ] - [ -0.0002774800000000, -0.0004365500000000, 0.0000000000000000 ] - [ -0.0002762000000000, 0.0004362100000000, 0.0000000000000000 ] - [ 0.0005522500000000, -0.0000007900000000, 0.0000000000000000 ] - [ -0.0002774800000000, 0.0004365500000000, 0.0000000000000000 ] - [ -0.0002762000000000, -0.0004362100000000, 0.0000000000000000 ] - [ 0.0001543500000000, 0.0068387400000000, 0.0068387400000000 ] - [ 0.0001580500000000, -0.0069262700000000, -0.0069262700000000 ] - [ 0.0029859000000000, -0.0000038700000000, -0.0000038700000000 ] - [ 0.0001543500000000, -0.0068387400000000, 0.0068387400000000 ] - [ 0.0001580500000000, 0.0069262700000000, -0.0069262700000000 ] - [ 0.0029859000000000, 0.0000038700000000, -0.0000038700000000 ] - [ -0.0004960700000000, 0.0000000000000000, 0.0002240000000000 ] - [ -0.0004917800000000, 0.0000000000000000, -0.0002218300000000 ] - [ 0.0009789900000000, 0.0000000000000000, 0.0000016000000000 ] - [ 0.0001543500000000, 0.0068387400000000, -0.0068387400000000 ] - [ 0.0001580500000000, -0.0069262700000000, 0.0069262700000000 ] - [ 0.0029859000000000, -0.0000038700000000, 0.0000038700000000 ] - [ 0.0001543500000000, -0.0068387400000000, -0.0068387400000000 ] - [ 0.0001580500000000, 0.0069262700000000, 0.0069262700000000 ] - [ 0.0029859000000000, 0.0000038700000000, 0.0000038700000000 ] - [ -0.0004960700000000, 0.0000000000000000, -0.0002240000000000 ] - [ -0.0004917800000000, 0.0000000000000000, 0.0002218300000000 ] - [ 0.0009789900000000, 0.0000000000000000, -0.0000016000000000 ] - [ -0.0004960700000000, 0.0002240000000000, 0.0000000000000000 ] - [ -0.0004917800000000, -0.0002218300000000, 0.0000000000000000 ] - [ 0.0009789900000000, 0.0000016000000000, 0.0000000000000000 ] - [ -0.0004960700000000, -0.0002240000000000, 0.0000000000000000 ] - [ -0.0004917800000000, 0.0002218300000000, 0.0000000000000000 ] - [ 0.0009789900000000, -0.0000016000000000, 0.0000000000000000 ] - [ -0.0003165200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003157500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006327700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.2427859600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.1295825600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.1288331700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0097180800000000, -0.0000765600000000, 0.0000000000000000 ] - [ 0.0056206500000000, 0.0166404600000000, 0.0000000000000000 ] - [ 0.0056542300000000, -0.0165881500000000, 0.0000000000000000 ] - [ -0.0097180800000000, 0.0000765600000000, 0.0000000000000000 ] - [ 0.0056206500000000, -0.0166404600000000, 0.0000000000000000 ] - [ 0.0056542300000000, 0.0165881500000000, 0.0000000000000000 ] - [ -0.0097180800000000, 0.0000000000000000, -0.0000765600000000 ] - [ 0.0056206500000000, 0.0000000000000000, 0.0166404600000000 ] - [ 0.0056542300000000, 0.0000000000000000, -0.0165881500000000 ] - [ -0.0032322500000000, 0.0000013200000000, 0.0000013200000000 ] - [ 0.0016058700000000, 0.0020634700000000, 0.0020634700000000 ] - [ 0.0016053600000000, -0.0020655500000000, -0.0020655500000000 ] - [ -0.0032322500000000, -0.0000013200000000, 0.0000013200000000 ] - [ 0.0016058700000000, -0.0020634700000000, 0.0020634700000000 ] - [ 0.0016053600000000, 0.0020655500000000, -0.0020655500000000 ] - [ -0.0097180800000000, 0.0000000000000000, 0.0000765600000000 ] - [ 0.0056206500000000, 0.0000000000000000, -0.0166404600000000 ] - [ 0.0056542300000000, 0.0000000000000000, 0.0165881500000000 ] - [ -0.0032322500000000, 0.0000013200000000, -0.0000013200000000 ] - [ 0.0016058700000000, 0.0020634700000000, -0.0020634700000000 ] - [ 0.0016053600000000, -0.0020655500000000, 0.0020655500000000 ] - [ -0.0032322500000000, -0.0000013200000000, -0.0000013200000000 ] - [ 0.0016058700000000, -0.0020634700000000, -0.0020634700000000 ] - [ 0.0016053600000000, 0.0020655500000000, 0.0020655500000000 ]