# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/96003c7b-b0a2-45e3-aad9-1ffb24e8b111/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 TbF3 / Pnma (62) / materials id 11347](https://mdr.nims.go.jp/datasets/3de37380-9cb5-47ab-a1b1-7e69f48a3ab2) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.410221150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.852372640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.326908390000000 ] # c points: - symbol: F # 1 coordinates: [ 0.665389900000000, 0.436748560000000, 0.884943010000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.834610100000000, 0.563251440000000, 0.384943010000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.165389900000000, 0.063251440000000, 0.615056990000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.334610100000000, 0.936748560000000, 0.115056990000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.020587670000000, 0.250000000000000, 0.081854890000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.479412330000000, 0.750000000000000, 0.581854890000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.520587670000000, 0.250000000000000, 0.418145110000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.979412330000000, 0.750000000000000, 0.918145110000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.665389900000000, 0.063251440000000, 0.884943010000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.834610100000000, 0.936748560000000, 0.384943010000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.165389900000000, 0.436748560000000, 0.615056990000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.334610100000000, 0.563251440000000, 0.115056990000000 ] mass: 18.998403 - symbol: Tb # 13 coordinates: [ 0.130487830000000, 0.750000000000000, 0.434204510000000 ] mass: 158.925350 - symbol: Tb # 14 coordinates: [ 0.369512170000000, 0.250000000000000, 0.934204510000000 ] mass: 158.925350 - symbol: Tb # 15 coordinates: [ 0.630487830000000, 0.750000000000000, 0.065795490000000 ] mass: 158.925350 - symbol: Tb # 16 coordinates: [ 0.869512170000000, 0.250000000000000, 0.565795490000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ 0.156000858098320, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.145934853887339, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.231111895576786 ] # c*unit_cell: lattice: - 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symbol: F # 8 coordinates: [ 0.979412330000000, 0.750000000000000, 0.918145110000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.665389900000000, 0.063251440000000, 0.884943010000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.834610100000000, 0.936748560000000, 0.384943010000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.165389900000000, 0.436748560000000, 0.615056990000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.334610100000000, 0.563251440000000, 0.115056990000000 ] mass: 18.998403 reduced_to: 12 - symbol: Tb # 13 coordinates: [ 0.130487830000000, 0.750000000000000, 0.434204510000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.369512170000000, 0.250000000000000, 0.934204510000000 ] mass: 158.925350 reduced_to: 14 - symbol: Tb # 15 coordinates: [ 0.630487830000000, 0.750000000000000, 0.065795490000000 ] mass: 158.925350 reduced_to: 15 - symbol: Tb # 16 coordinates: [ 0.869512170000000, 0.250000000000000, 0.565795490000000 ] mass: 158.925350 reduced_to: 16supercell: lattice: - [ 12.820442300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.704745279999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.653816780000000 ] # c points: - symbol: F # 1 coordinates: [ 0.332694950000000, 0.218374280000000, 0.442471505000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.832694950000000, 0.218374280000000, 0.442471505000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.332694950000000, 0.718374280000000, 0.442471505000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.832694950000000, 0.718374280000000, 0.442471505000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.332694950000000, 0.218374280000000, 0.942471505000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.832694950000000, 0.218374280000000, 0.942471505000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 7 coordinates: [ 0.332694950000000, 0.718374280000000, 0.942471505000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.832694950000000, 0.718374280000000, 0.942471505000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 9 coordinates: [ 0.417305050000000, 0.281625720000000, 0.192471505000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.917305050000000, 0.281625720000000, 0.192471505000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.417305050000000, 0.781625720000000, 0.192471505000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.917305050000000, 0.781625720000000, 0.192471505000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.417305050000000, 0.281625720000000, 0.692471505000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 14 coordinates: [ 0.917305050000000, 0.281625720000000, 0.692471505000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 15 coordinates: [ 0.417305050000000, 0.781625720000000, 0.692471505000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 16 coordinates: [ 0.917305050000000, 0.781625720000000, 0.692471505000000 ] mass: 18.998403 reduced_to: 9 - 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symbol: F # 80 coordinates: [ 0.917305050000000, 0.968374280000000, 0.692471505000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 81 coordinates: [ 0.082694950000000, 0.218374280000000, 0.307528495000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.582694950000000, 0.218374280000000, 0.307528495000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.082694950000000, 0.718374280000000, 0.307528495000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.582694950000000, 0.718374280000000, 0.307528495000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.082694950000000, 0.218374280000000, 0.807528495000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 86 coordinates: [ 0.582694950000000, 0.218374280000000, 0.807528495000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 87 coordinates: [ 0.082694950000000, 0.718374280000000, 0.807528495000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 88 coordinates: [ 0.582694950000000, 0.718374280000000, 0.807528495000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 89 coordinates: [ 0.167305050000000, 0.281625720000000, 0.057528495000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.667305050000000, 0.281625720000000, 0.057528495000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.167305050000000, 0.781625720000000, 0.057528495000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.667305050000000, 0.781625720000000, 0.057528495000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.167305050000000, 0.281625720000000, 0.557528495000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 94 coordinates: [ 0.667305050000000, 0.281625720000000, 0.557528495000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 95 coordinates: [ 0.167305050000000, 0.781625720000000, 0.557528495000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 96 coordinates: [ 0.667305050000000, 0.781625720000000, 0.557528495000000 ] mass: 18.998403 reduced_to: 89 - symbol: Tb # 97 coordinates: [ 0.065243915000000, 0.375000000000000, 0.217102255000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 98 coordinates: [ 0.565243915000000, 0.375000000000000, 0.217102255000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 99 coordinates: [ 0.065243915000000, 0.875000000000000, 0.217102255000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 100 coordinates: [ 0.565243915000000, 0.875000000000000, 0.217102255000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 101 coordinates: [ 0.065243915000000, 0.375000000000000, 0.717102255000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 102 coordinates: [ 0.565243915000000, 0.375000000000000, 0.717102255000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 103 coordinates: [ 0.065243915000000, 0.875000000000000, 0.717102255000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 104 coordinates: [ 0.565243915000000, 0.875000000000000, 0.717102255000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 105 coordinates: [ 0.184756085000000, 0.125000000000000, 0.467102255000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 106 coordinates: [ 0.684756085000000, 0.125000000000000, 0.467102255000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 107 coordinates: [ 0.184756085000000, 0.625000000000000, 0.467102255000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 108 coordinates: [ 0.684756085000000, 0.625000000000000, 0.467102255000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 109 coordinates: [ 0.184756085000000, 0.125000000000000, 0.967102255000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 110 coordinates: [ 0.684756085000000, 0.125000000000000, 0.967102255000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 111 coordinates: [ 0.184756085000000, 0.625000000000000, 0.967102255000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 112 coordinates: [ 0.684756085000000, 0.625000000000000, 0.967102255000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 113 coordinates: [ 0.315243915000000, 0.375000000000000, 0.032897745000000 ] mass: 158.925350 reduced_to: 113 - symbol: Tb # 114 coordinates: [ 0.815243915000000, 0.375000000000000, 0.032897745000000 ] mass: 158.925350 reduced_to: 113 - symbol: Tb # 115 coordinates: [ 0.315243915000000, 0.875000000000000, 0.032897745000000 ] mass: 158.925350 reduced_to: 113 - symbol: Tb # 116 coordinates: [ 0.815243915000000, 0.875000000000000, 0.032897745000000 ] mass: 158.925350 reduced_to: 113 - symbol: Tb # 117 coordinates: [ 0.315243915000000, 0.375000000000000, 0.532897745000000 ] mass: 158.925350 reduced_to: 113 - symbol: Tb # 118 coordinates: [ 0.815243915000000, 0.375000000000000, 0.532897745000000 ] mass: 158.925350 reduced_to: 113 - symbol: Tb # 119 coordinates: [ 0.315243915000000, 0.875000000000000, 0.532897745000000 ] mass: 158.925350 reduced_to: 113 - symbol: Tb # 120 coordinates: [ 0.815243915000000, 0.875000000000000, 0.532897745000000 ] mass: 158.925350 reduced_to: 113 - symbol: Tb # 121 coordinates: [ 0.434756085000000, 0.125000000000000, 0.282897745000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 122 coordinates: [ 0.934756085000000, 0.125000000000000, 0.282897745000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 123 coordinates: [ 0.434756085000000, 0.625000000000000, 0.282897745000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 124 coordinates: [ 0.934756085000000, 0.625000000000000, 0.282897745000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 125 coordinates: [ 0.434756085000000, 0.125000000000000, 0.782897745000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 126 coordinates: [ 0.934756085000000, 0.125000000000000, 0.782897745000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 127 coordinates: [ 0.434756085000000, 0.625000000000000, 0.782897745000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 128 coordinates: [ 0.934756085000000, 0.625000000000000, 0.782897745000000 ] mass: 158.925350 reduced_to: 121born_effective_charge:- # 1 (F) - [ -1.282498760000000, -0.020470280000000, 0.246271390000000 ] - [ -0.014017270000000, -1.595896600000000, -0.345706210000000 ] - [ 0.269932560000000, -0.351900730000000, -1.002885890000000 ]- # 2 (F) - [ -1.282498760000000, -0.020470280000000, -0.246271390000000 ] - [ -0.014017270000000, -1.595896600000000, 0.345706210000000 ] - [ -0.269932560000000, 0.351900730000000, -1.002885890000000 ]- # 3 (F) - [ -1.282498760000000, 0.020470280000000, -0.246271390000000 ] - [ 0.014017270000000, -1.595896600000000, -0.345706210000000 ] - [ -0.269932560000000, -0.351900730000000, -1.002885890000000 ]- # 4 (F) - [ -1.282498760000000, 0.020470280000000, 0.246271390000000 ] - [ 0.014017270000000, -1.595896600000000, 0.345706210000000 ] - [ 0.269932560000000, 0.351900730000000, -1.002885890000000 ]- # 5 (F) - [ -1.440377350000000, 0.000000000000000, 0.208888670000000 ] - [ 0.000000000000000, -0.720864900000000, 0.000000000000000 ] - [ 0.231392840000000, 0.000000000000000, -1.673930810000000 ]- # 6 (F) - [ -1.440377350000000, 0.000000000000000, -0.208888670000000 ] - [ 0.000000000000000, -0.720864900000000, 0.000000000000000 ] - [ -0.231392840000000, 0.000000000000000, -1.673930810000000 ]- # 7 (F) - [ -1.440377350000000, 0.000000000000000, -0.208888670000000 ] - [ 0.000000000000000, -0.720864900000000, 0.000000000000000 ] - 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