# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c008dfad-a8f3-4666-bca1-5826253288c9/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 BaSe3 / P-42_1m (113) / materials id 7548](https://mdr.nims.go.jp/datasets/5b2da2fc-5e27-4183-bfe8-a99b7391461e) ## 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: "P-42_1m" number: 113 Hall_symbol: "P -4 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 7.254448600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.254448600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.156581100000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.692464940000000, 0.807535060000000, 0.493926450000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.807535060000000, 0.307535060000000, 0.506073550000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.165753490000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.834246510000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.307535060000000, 0.192464940000000, 0.493926450000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.192464940000000, 0.692464940000000, 0.506073550000000 ] mass: 78.960000 - symbol: Ba # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.137846451899873, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.137846451899873, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.240582338210603 ] # c*unit_cell: lattice: - [ 7.254448600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.254448600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.156581100000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.692464940000000, 0.807535060000000, 0.493926450000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.807535060000000, 0.307535060000000, 0.506073550000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.165753490000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.834246510000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.307535060000000, 0.192464940000000, 0.493926450000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.192464940000000, 0.692464940000000, 0.506073550000000 ] mass: 78.960000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 8supercell: lattice: - [ 14.508897200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.508897200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.626324400000001 ] # c points: - symbol: Se # 1 coordinates: [ 0.346232470000000, 0.403767530000000, 0.123481612500000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.846232470000000, 0.403767530000000, 0.123481612500000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.346232470000000, 0.903767530000000, 0.123481612500000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.846232470000000, 0.903767530000000, 0.123481612500000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.346232470000000, 0.403767530000000, 0.373481612500000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.846232470000000, 0.403767530000000, 0.373481612500000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.346232470000000, 0.903767530000000, 0.373481612500000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.846232470000000, 0.903767530000000, 0.373481612500000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.346232470000000, 0.403767530000000, 0.623481612500000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 10 coordinates: [ 0.846232470000000, 0.403767530000000, 0.623481612500000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 11 coordinates: [ 0.346232470000000, 0.903767530000000, 0.623481612500000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 12 coordinates: [ 0.846232470000000, 0.903767530000000, 0.623481612500000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 13 coordinates: [ 0.346232470000000, 0.403767530000000, 0.873481612500000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 14 coordinates: [ 0.846232470000000, 0.403767530000000, 0.873481612500000 ] mass: 78.960000 reduced_to: 1 - 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symbol: Se # 69 coordinates: [ 0.153767530000000, 0.096232470000000, 0.373481612500000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.653767530000000, 0.096232470000000, 0.373481612500000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.153767530000000, 0.596232470000000, 0.373481612500000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.653767530000000, 0.596232470000000, 0.373481612500000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.153767530000000, 0.096232470000000, 0.623481612500000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 74 coordinates: [ 0.653767530000000, 0.096232470000000, 0.623481612500000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 75 coordinates: [ 0.153767530000000, 0.596232470000000, 0.623481612500000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 76 coordinates: [ 0.653767530000000, 0.596232470000000, 0.623481612500000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 77 coordinates: [ 0.153767530000000, 0.096232470000000, 0.873481612500000 ] mass: 78.960000 reduced_to: 65 - 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symbol: Se # 87 coordinates: [ 0.096232470000000, 0.846232470000000, 0.376518387500000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.596232470000000, 0.846232470000000, 0.376518387500000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.096232470000000, 0.346232470000000, 0.626518387500000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 90 coordinates: [ 0.596232470000000, 0.346232470000000, 0.626518387500000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 91 coordinates: [ 0.096232470000000, 0.846232470000000, 0.626518387500000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 92 coordinates: [ 0.596232470000000, 0.846232470000000, 0.626518387500000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 93 coordinates: [ 0.096232470000000, 0.346232470000000, 0.876518387500000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 94 coordinates: [ 0.596232470000000, 0.346232470000000, 0.876518387500000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 95 coordinates: [ 0.096232470000000, 0.846232470000000, 0.876518387500000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 96 coordinates: [ 0.596232470000000, 0.846232470000000, 0.876518387500000 ] mass: 78.960000 reduced_to: 81 - symbol: Ba # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 121 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 122 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 123 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 124 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 125 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 126 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 127 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 128 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 113born_effective_charge:- # 1 (Se) - [ -1.390674370000000, -0.357309250000000, 0.074976350000000 ] - [ -0.357309250000000, -1.390674370000000, -0.074976350000000 ] - [ -0.071552150000000, 0.071552150000000, -2.380719590000000 ]- # 2 (Se) - [ -1.390674370000000, 0.357309250000000, 0.074976350000000 ] - [ 0.357309250000000, -1.390674370000000, 0.074976350000000 ] - [ -0.071552150000000, -0.071552150000000, -2.380719590000000 ]- # 3 (Se) - [ -0.488178290000000, -1.452791660000000, 0.000000000000000 ] - [ -1.452791660000000, -0.488178300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.741595010000000 ]- # 4 (Se) - [ -0.488178300000000, 1.452791660000000, 0.000000000000000 ] - [ 1.452791660000000, -0.488178290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.741595010000000 ]- # 5 (Se) - [ -1.390674370000000, -0.357309250000000, -0.074976350000000 ] - [ -0.357309250000000, -1.390674370000000, 0.074976350000000 ] - [ 0.071552150000000, -0.071552150000000, -2.380719590000000 ]- # 6 (Se) - [ -1.390674370000000, 0.357309250000000, -0.074976350000000 ] - [ 0.357309250000000, -1.390674370000000, -0.074976350000000 ] - 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