# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5123c26c-f165-4391-8663-eeef5752c1a3/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 Te3As2 / C2/m (12) / materials id 484](https://mdr.nims.go.jp/datasets/cd32af24-8cdd-47c5-8b42-9a500a5e7e51) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Te # 9 coordinates: [ 0.372744270000000, 0.372744270000000, 0.037405800000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.627255730000000, 0.627255730000000, 0.962594200000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.068409015107577, -0.249952614608204, 0.006476572056746 ] # a* - [ 0.068409015107577, 0.249952614608204, 0.006476572056746 ] # b* - [ -0.000429475349517, 0.000000000000000, 0.102895908728629 ] # c*unit_cell: lattice: - [ 14.612182260000001, 0.000000000000000, 0.060989520000000 ] # a - [ 0.000000000000000, 4.000758310000000, 0.000000000000000 ] # b - [ -0.919733860000000, 0.000000000000000, 9.714720529999999 ] # c points: - symbol: As # 1 coordinates: [ 0.619919880000000, 0.000000000000000, 0.450587430000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.880080120000000, 0.500000000000000, 0.549412570000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.701130620000000, 0.500000000000000, 0.141454080000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.798869380000000, 0.000000000000000, 0.858545920000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.119919880000000, 0.500000000000000, 0.450587430000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 6 coordinates: [ 0.380080120000000, 0.000000000000000, 0.549412570000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 7 coordinates: [ 0.201130620000000, 0.000000000000000, 0.141454080000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 8 coordinates: [ 0.298869380000000, 0.500000000000000, 0.858545920000000 ] mass: 74.921600 reduced_to: 4 - symbol: Te # 9 coordinates: [ 0.536570730000000, 0.500000000000000, 0.290054690000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.963429270000000, 0.000000000000000, 0.709945310000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.778561430000000, 0.000000000000000, 0.338417200000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.721438570000000, 0.500000000000000, 0.661582800000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.872744270000000, 0.500000000000000, 0.037405800000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.627255730000000, 0.000000000000000, 0.962594200000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.036570730000000, 0.000000000000000, 0.290054690000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 16 coordinates: [ 0.463429270000000, 0.500000000000000, 0.709945310000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 17 coordinates: [ 0.278561430000000, 0.500000000000000, 0.338417200000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 18 coordinates: [ 0.221438570000000, 0.000000000000000, 0.661582800000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 19 coordinates: [ 0.372744270000000, 0.000000000000000, 0.037405800000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 20 coordinates: [ 0.127255730000000, 0.500000000000000, 0.962594200000000 ] mass: 127.600000 reduced_to: 14supercell: lattice: - 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symbol: Te # 89 coordinates: [ 0.036570730000000, 0.333333333333333, 0.645027345000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 90 coordinates: [ 0.036570730000000, 0.666666666666667, 0.645027345000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 91 coordinates: [ 0.463429270000000, 0.166666666666667, 0.354972655000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 92 coordinates: [ 0.463429270000000, 0.500000000000000, 0.354972655000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 93 coordinates: [ 0.463429270000000, 0.833333333333333, 0.354972655000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 94 coordinates: [ 0.463429270000000, 0.166666666666667, 0.854972655000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 95 coordinates: [ 0.463429270000000, 0.500000000000000, 0.854972655000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 96 coordinates: [ 0.463429270000000, 0.833333333333333, 0.854972655000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 97 coordinates: [ 0.278561430000000, 0.166666666666667, 0.169208600000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 98 coordinates: [ 0.278561430000000, 0.500000000000000, 0.169208600000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 99 coordinates: [ 0.278561430000000, 0.833333333333333, 0.169208600000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 100 coordinates: [ 0.278561430000000, 0.166666666666667, 0.669208600000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 101 coordinates: [ 0.278561430000000, 0.500000000000000, 0.669208600000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 102 coordinates: [ 0.278561430000000, 0.833333333333333, 0.669208600000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 103 coordinates: [ 0.221438570000000, 0.000000000000000, 0.330791400000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 104 coordinates: [ 0.221438570000000, 0.333333333333333, 0.330791400000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 105 coordinates: [ 0.221438570000000, 0.666666666666667, 0.330791400000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 106 coordinates: [ 0.221438570000000, 0.000000000000000, 0.830791400000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 107 coordinates: [ 0.221438570000000, 0.333333333333333, 0.830791400000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 108 coordinates: [ 0.221438570000000, 0.666666666666667, 0.830791400000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 109 coordinates: [ 0.372744270000000, 0.000000000000000, 0.018702900000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 110 coordinates: [ 0.372744270000000, 0.333333333333333, 0.018702900000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 111 coordinates: [ 0.372744270000000, 0.666666666666667, 0.018702900000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 112 coordinates: [ 0.372744270000000, 0.000000000000000, 0.518702900000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 113 coordinates: [ 0.372744270000000, 0.333333333333333, 0.518702900000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 114 coordinates: [ 0.372744270000000, 0.666666666666667, 0.518702900000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 115 coordinates: [ 0.127255730000000, 0.166666666666667, 0.481297100000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 116 coordinates: [ 0.127255730000000, 0.500000000000000, 0.481297100000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 117 coordinates: [ 0.127255730000000, 0.833333333333333, 0.481297100000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 118 coordinates: [ 0.127255730000000, 0.166666666666667, 0.981297100000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 119 coordinates: [ 0.127255730000000, 0.500000000000000, 0.981297100000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 120 coordinates: [ 0.127255730000000, 0.833333333333333, 0.981297100000000 ] mass: 127.600000 reduced_to: 79born_effective_charge:- # 1 (As) - [ 0.868171100000000, -0.000000000000000, 0.548207930000000 ] - [ 0.000000000000000, 7.085067880000000, -0.000000000000000 ] - [ 2.583075449999999, 0.000000000000000, 5.558751540000000 ]- # 2 (As) - [ 0.868171100000000, -0.000000000000000, 0.548207930000000 ] - [ 0.000000000000000, 7.085067880000000, -0.000000000000000 ] - [ 2.583075449999999, 0.000000000000000, 5.558751540000000 ]- # 3 (As) - 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