# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ecfd2062-db8c-4a31-843f-db8fdd7a2465/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 TbNbO4 / P4/nbm (125) / materials id 780033](https://mdr.nims.go.jp/datasets/d6f0d245-4e94-4d39-9bf8-28a1cbca3fe1) ## 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: "P4/nbm" number: 125 Hall_symbol: "P 4 2 -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.349668760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.349668760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.092904960000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 - symbol: Nb # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 - symbol: Nb # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 - symbol: O # 5 coordinates: [ 0.692030180000000, 0.192030180000000, 0.257868640000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.692030180000000, 0.807969820000000, 0.742131360000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.307969820000000, 0.807969820000000, 0.257868640000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.307969820000000, 0.192030180000000, 0.742131360000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.192030180000000, 0.692030180000000, 0.742131360000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.192030180000000, 0.307969820000000, 0.257868640000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.807969820000000, 0.692030180000000, 0.257868640000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.807969820000000, 0.307969820000000, 0.742131360000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.186927461280799, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.186927461280799, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.196351592628188 ] # c*unit_cell: lattice: - [ 5.349668760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.349668760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.092904960000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Nb # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 3 - symbol: Nb # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.692030180000000, 0.192030180000000, 0.257868640000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.692030180000000, 0.807969820000000, 0.742131360000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.307969820000000, 0.807969820000000, 0.257868640000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.307969820000000, 0.192030180000000, 0.742131360000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.192030180000000, 0.692030180000000, 0.742131360000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.192030180000000, 0.307969820000000, 0.257868640000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.807969820000000, 0.692030180000000, 0.257868640000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.807969820000000, 0.307969820000000, 0.742131360000000 ] mass: 15.999400 reduced_to: 12supercell: lattice: - [ 10.699337520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.699337520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.278714880000001 ] # c points: - symbol: Tb # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.333333333333333 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.333333333333333 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.333333333333333 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.333333333333333 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666666666666667 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.666666666666667 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.666666666666667 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666666666666667 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 158.925350 reduced_to: 13 - symbol: Nb # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.166666666666667 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.166666666666667 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.166666666666667 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.166666666666667 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.833333333333333 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.833333333333333 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.833333333333333 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.833333333333333 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.166666666666667 ] mass: 92.906380 reduced_to: 37 - symbol: Nb # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.166666666666667 ] mass: 92.906380 reduced_to: 37 - symbol: Nb # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.166666666666667 ] mass: 92.906380 reduced_to: 37 - symbol: Nb # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.166666666666667 ] mass: 92.906380 reduced_to: 37 - symbol: Nb # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 37 - symbol: Nb # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 37 - symbol: Nb # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 37 - symbol: Nb # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 37 - symbol: Nb # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.833333333333333 ] mass: 92.906380 reduced_to: 37 - symbol: Nb # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.833333333333333 ] mass: 92.906380 reduced_to: 37 - symbol: Nb # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.833333333333333 ] mass: 92.906380 reduced_to: 37 - symbol: Nb # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.833333333333333 ] mass: 92.906380 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.346015090000000, 0.096015090000000, 0.085956213333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.846015090000000, 0.096015090000000, 0.085956213333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.346015090000000, 0.596015090000000, 0.085956213333333 ] mass: 15.999400 reduced_to: 49 - 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symbol: O # 61 coordinates: [ 0.346015090000000, 0.403984910000000, 0.247377120000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.846015090000000, 0.403984910000000, 0.247377120000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.346015090000000, 0.903984910000000, 0.247377120000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.846015090000000, 0.903984910000000, 0.247377120000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.346015090000000, 0.403984910000000, 0.580710453333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 66 coordinates: [ 0.846015090000000, 0.403984910000000, 0.580710453333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 67 coordinates: [ 0.346015090000000, 0.903984910000000, 0.580710453333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 68 coordinates: [ 0.846015090000000, 0.903984910000000, 0.580710453333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 69 coordinates: [ 0.346015090000000, 0.403984910000000, 0.914043786666667 ] mass: 15.999400 reduced_to: 61 - 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symbol: O # 88 coordinates: [ 0.653984910000000, 0.596015090000000, 0.247377120000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.153984910000000, 0.096015090000000, 0.580710453333333 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.653984910000000, 0.096015090000000, 0.580710453333333 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.153984910000000, 0.596015090000000, 0.580710453333333 ] mass: 15.999400 reduced_to: 85 - symbol: O # 92 coordinates: [ 0.653984910000000, 0.596015090000000, 0.580710453333333 ] mass: 15.999400 reduced_to: 85 - symbol: O # 93 coordinates: [ 0.153984910000000, 0.096015090000000, 0.914043786666667 ] mass: 15.999400 reduced_to: 85 - symbol: O # 94 coordinates: [ 0.653984910000000, 0.096015090000000, 0.914043786666667 ] mass: 15.999400 reduced_to: 85 - symbol: O # 95 coordinates: [ 0.153984910000000, 0.596015090000000, 0.914043786666667 ] mass: 15.999400 reduced_to: 85 - symbol: O # 96 coordinates: [ 0.653984910000000, 0.596015090000000, 0.914043786666667 ] mass: 15.999400 reduced_to: 85 - symbol: O # 97 coordinates: [ 0.096015090000000, 0.346015090000000, 0.247377120000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.596015090000000, 0.346015090000000, 0.247377120000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.096015090000000, 0.846015090000000, 0.247377120000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.596015090000000, 0.846015090000000, 0.247377120000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.096015090000000, 0.346015090000000, 0.580710453333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.596015090000000, 0.346015090000000, 0.580710453333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.096015090000000, 0.846015090000000, 0.580710453333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.596015090000000, 0.846015090000000, 0.580710453333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.096015090000000, 0.346015090000000, 0.914043786666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 106 coordinates: [ 0.596015090000000, 0.346015090000000, 0.914043786666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 107 coordinates: [ 0.096015090000000, 0.846015090000000, 0.914043786666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 108 coordinates: [ 0.596015090000000, 0.846015090000000, 0.914043786666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 109 coordinates: [ 0.096015090000000, 0.153984910000000, 0.085956213333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.596015090000000, 0.153984910000000, 0.085956213333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.096015090000000, 0.653984910000000, 0.085956213333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.596015090000000, 0.653984910000000, 0.085956213333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.096015090000000, 0.153984910000000, 0.419289546666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.596015090000000, 0.153984910000000, 0.419289546666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.096015090000000, 0.653984910000000, 0.419289546666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.596015090000000, 0.653984910000000, 0.419289546666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.096015090000000, 0.153984910000000, 0.752622880000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.596015090000000, 0.153984910000000, 0.752622880000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 119 coordinates: [ 0.096015090000000, 0.653984910000000, 0.752622880000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 120 coordinates: [ 0.596015090000000, 0.653984910000000, 0.752622880000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 121 coordinates: [ 0.403984910000000, 0.346015090000000, 0.085956213333333 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.903984910000000, 0.346015090000000, 0.085956213333333 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.403984910000000, 0.846015090000000, 0.085956213333333 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.903984910000000, 0.846015090000000, 0.085956213333333 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.403984910000000, 0.346015090000000, 0.419289546666667 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.903984910000000, 0.346015090000000, 0.419289546666667 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.403984910000000, 0.846015090000000, 0.419289546666667 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.903984910000000, 0.846015090000000, 0.419289546666667 ] mass: 15.999400 reduced_to: 121 - symbol: O # 129 coordinates: [ 0.403984910000000, 0.346015090000000, 0.752622880000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 130 coordinates: [ 0.903984910000000, 0.346015090000000, 0.752622880000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 131 coordinates: [ 0.403984910000000, 0.846015090000000, 0.752622880000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 132 coordinates: [ 0.903984910000000, 0.846015090000000, 0.752622880000000 ] mass: 15.999400 reduced_to: 121 - 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