# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eec376b1-8996-4297-8064-3523dbad08b1/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 TbKGeS4 / P2_1 (4) / materials id 12011](https://mdr.nims.go.jp/datasets/7c2a5cd3-0b2d-4d4e-8452-1dc045e61a94) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.431448710000000, 0.000000000000000, -0.029380370000000 ] # a - [ 0.000000000000000, 6.608718410000000, 0.000000000000000 ] # b - 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symbol: K # 10 coordinates: [ 0.736732140000000, 0.622076150000000, 0.936582530000000 ] mass: 39.098300 - symbol: Ge # 11 coordinates: [ 0.776966250000000, 0.103054550000000, 0.673492920000000 ] mass: 72.640000 - symbol: Ge # 12 coordinates: [ 0.223033750000000, 0.603054550000000, 0.326507080000000 ] mass: 72.640000 - symbol: Tb # 13 coordinates: [ 0.772192230000000, 0.636737820000000, 0.449601600000000 ] mass: 158.925350 - symbol: Tb # 14 coordinates: [ 0.227807770000000, 0.136737820000000, 0.550398400000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ 0.155710309370923, 0.000000000000000, 0.049109944405967 ] # a* - [ 0.000000000000000, 0.151315268401639, 0.000000000000000 ] # b* - [ 0.000555533760660, 0.000000000000000, 0.121607960973842 ] # c*unit_cell: lattice: - [ 6.431448710000000, 0.000000000000000, -0.029380370000000 ] # a - [ 0.000000000000000, 6.608718410000000, 0.000000000000000 ] # b - [ -2.597264900000000, 0.000000000000000, 8.235010770000001 ] # c points: - symbol: S # 1 coordinates: [ 0.968696250000000, 0.363642400000000, 0.280487530000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: Ge # 11 coordinates: [ 0.776966250000000, 0.103054550000000, 0.673492920000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 12 coordinates: [ 0.223033750000000, 0.603054550000000, 0.326507080000000 ] mass: 72.640000 reduced_to: 12 - symbol: Tb # 13 coordinates: [ 0.772192230000000, 0.636737820000000, 0.449601600000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.227807770000000, 0.136737820000000, 0.550398400000000 ] mass: 158.925350 reduced_to: 14supercell: lattice: - [ 12.862897419999999, 0.000000000000000, -0.058760740000000 ] # a - [ 0.000000000000000, 13.217436820000000, 0.000000000000000 ] # b - [ -5.194529800000000, 0.000000000000000, 16.470021540000001 ] # c points: - symbol: S # 1 coordinates: [ 0.484348125000000, 0.181821200000000, 0.140243765000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.984348125000000, 0.181821200000000, 0.140243765000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.484348125000000, 0.681821200000000, 0.140243765000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: K # 76 coordinates: [ 0.868366070000000, 0.811038075000000, 0.468291265000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.368366070000000, 0.311038075000000, 0.968291265000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 78 coordinates: [ 0.868366070000000, 0.311038075000000, 0.968291265000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 79 coordinates: [ 0.368366070000000, 0.811038075000000, 0.968291265000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 80 coordinates: [ 0.868366070000000, 0.811038075000000, 0.968291265000000 ] mass: 39.098300 reduced_to: 73 - symbol: Ge # 81 coordinates: [ 0.388483125000000, 0.051527275000000, 0.336746460000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 82 coordinates: [ 0.888483125000000, 0.051527275000000, 0.336746460000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 83 coordinates: [ 0.388483125000000, 0.551527275000000, 0.336746460000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 84 coordinates: [ 0.888483125000000, 0.551527275000000, 0.336746460000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 85 coordinates: [ 0.388483125000000, 0.051527275000000, 0.836746460000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 86 coordinates: [ 0.888483125000000, 0.051527275000000, 0.836746460000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 87 coordinates: [ 0.388483125000000, 0.551527275000000, 0.836746460000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 88 coordinates: [ 0.888483125000000, 0.551527275000000, 0.836746460000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 89 coordinates: [ 0.111516875000000, 0.301527275000000, 0.163253540000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 90 coordinates: [ 0.611516875000000, 0.301527275000000, 0.163253540000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 91 coordinates: [ 0.111516875000000, 0.801527275000000, 0.163253540000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 92 coordinates: [ 0.611516875000000, 0.801527275000000, 0.163253540000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 93 coordinates: [ 0.111516875000000, 0.301527275000000, 0.663253540000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 94 coordinates: [ 0.611516875000000, 0.301527275000000, 0.663253540000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 95 coordinates: [ 0.111516875000000, 0.801527275000000, 0.663253540000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 96 coordinates: [ 0.611516875000000, 0.801527275000000, 0.663253540000000 ] mass: 72.640000 reduced_to: 89 - symbol: Tb # 97 coordinates: [ 0.386096115000000, 0.318368910000000, 0.224800800000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 98 coordinates: [ 0.886096115000000, 0.318368910000000, 0.224800800000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 99 coordinates: [ 0.386096115000000, 0.818368910000000, 0.224800800000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 100 coordinates: [ 0.886096115000000, 0.818368910000000, 0.224800800000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 101 coordinates: [ 0.386096115000000, 0.318368910000000, 0.724800800000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 102 coordinates: [ 0.886096115000000, 0.318368910000000, 0.724800800000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 103 coordinates: [ 0.386096115000000, 0.818368910000000, 0.724800800000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 104 coordinates: [ 0.886096115000000, 0.818368910000000, 0.724800800000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 105 coordinates: [ 0.113903885000000, 0.068368910000000, 0.275199200000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 106 coordinates: [ 0.613903885000000, 0.068368910000000, 0.275199200000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 107 coordinates: [ 0.113903885000000, 0.568368910000000, 0.275199200000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 108 coordinates: [ 0.613903885000000, 0.568368910000000, 0.275199200000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 109 coordinates: [ 0.113903885000000, 0.068368910000000, 0.775199200000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 110 coordinates: [ 0.613903885000000, 0.068368910000000, 0.775199200000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 111 coordinates: [ 0.113903885000000, 0.568368910000000, 0.775199200000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 112 coordinates: [ 0.613903885000000, 0.568368910000000, 0.775199200000000 ] mass: 158.925350 reduced_to: 105born_effective_charge:- # 1 (S) - [ -1.951900950000000, 0.048725810000000, 0.050820150000000 ] - [ -0.151835500000000, -2.221550670000000, 0.163763840000000 ] - [ 0.041405990000000, 0.043817500000000, -1.163225240000000 ]- # 2 (S) - [ -2.357648900000000, 0.088584210000000, 0.187991550000000 ] - [ 0.130392890000000, -1.070968330000000, 0.045860700000000 ] - [ 0.331642030000000, 0.131954490000000, -1.754644820000000 ]- # 3 (S) - [ -2.267727230000000, -0.441279680000000, -0.182902380000000 ] - [ -0.414185800000000, -1.786030340000000, 0.400959610000000 ] - [ -0.121632020000000, 0.158584950000000, -1.276693890000000 ]- # 4 (S) - [ -2.267727230000000, 0.441279680000000, -0.182902380000000 ] - [ 0.414185800000000, -1.786030340000000, -0.400959610000000 ] - [ -0.121632020000000, -0.158584950000000, -1.276693890000000 ]- # 5 (S) - [ -2.357648900000000, -0.088584210000000, 0.187991550000000 ] - 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