# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e774cc80-95a0-47e7-a420-67c6a6a9f14d/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 BiBPbO4 / P2_1/c (14) / materials id 556601](https://mdr.nims.go.jp/datasets/e66118c1-3759-489c-aedc-b4e81ae2ad02) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.602527580000000, 0.000000000000000, 0.002167820000000 ] # a - [ 0.000000000000000, 7.385596150000000, 0.000000000000000 ] # b - 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symbol: O # 103 coordinates: [ 0.499068205000000, 0.626114120000000, 0.620104410000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.999068205000000, 0.626114120000000, 0.620104410000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.394970745000000, 0.104518350000000, 0.817264000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.894970745000000, 0.104518350000000, 0.817264000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.394970745000000, 0.604518350000000, 0.817264000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.894970745000000, 0.604518350000000, 0.817264000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.249811735000000, 0.199827265000000, 0.893122190000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.749811735000000, 0.199827265000000, 0.893122190000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.249811735000000, 0.699827265000000, 0.893122190000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.749811735000000, 0.699827265000000, 0.893122190000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Bi) - [ 4.388275540000000, 0.031252930000000, -0.611811720000000 ] - [ 0.132934020000000, 4.045459690000000, -0.152226500000000 ] - [ -0.613030240000000, -0.048977020000000, 4.492532260000000 ]- # 2 (Bi) - [ 4.388275540000000, -0.031252930000000, -0.611811720000000 ] - [ -0.132934020000000, 4.045459690000000, 0.152226500000000 ] - [ -0.613030240000000, 0.048977020000000, 4.492532260000000 ]- # 3 (Bi) - [ 4.388275540000000, 0.031252930000000, -0.611811720000000 ] - [ 0.132934020000000, 4.045459690000000, -0.152226500000000 ] - [ -0.613030240000000, -0.048977020000000, 4.492532260000000 ]- # 4 (Bi) - [ 4.388275540000000, -0.031252930000000, -0.611811720000000 ] - [ -0.132934020000000, 4.045459690000000, 0.152226500000000 ] - [ -0.613030240000000, 0.048977020000000, 4.492532260000000 ]- # 5 (B) - [ 3.011578730000000, 0.637687610000000, 0.144782560000000 ] - [ 0.982137850000000, 0.354015860000000, 0.920301480000000 ] - [ 0.138850360000000, 0.576520380000000, 2.979256950000000 ]- # 6 (B) - [ 3.011578730000000, 0.637687610000000, 0.144782560000000 ] - [ 0.982137850000000, 0.354015860000000, 0.920301480000000 ] - [ 0.138850360000000, 0.576520380000000, 2.979256950000000 ]- # 7 (B) - [ 3.011578730000000, -0.637687610000000, 0.144782560000000 ] - [ -0.982137850000000, 0.354015860000000, -0.920301480000000 ] - [ 0.138850360000000, -0.576520380000000, 2.979256950000000 ]- # 8 (B) - [ 3.011578730000000, -0.637687610000000, 0.144782560000000 ] - [ -0.982137850000000, 0.354015860000000, -0.920301480000000 ] - [ 0.138850360000000, -0.576520380000000, 2.979256950000000 ]- # 9 (Pb) - [ 2.815015140000000, -0.470530480000000, 0.028691740000000 ] - [ -0.504624890000000, 3.245930490000001, 0.529943330000000 ] - [ 0.032231360000000, 0.498501170000000, 2.835708150000000 ]- # 10 (Pb) - [ 2.815015140000000, 0.470530480000000, 0.028691740000000 ] - [ 0.504624890000000, 3.245930490000001, -0.529943330000000 ] - [ 0.032231360000000, -0.498501170000000, 2.835708150000000 ]- # 11 (Pb) - [ 2.815015140000000, 0.470530480000000, 0.028691740000000 ] - [ 0.504624890000000, 3.245930490000001, -0.529943330000000 ] - [ 0.032231360000000, -0.498501170000000, 2.835708150000000 ]- # 12 (Pb) - [ 2.815015140000000, -0.470530480000000, 0.028691740000000 ] - [ -0.504624890000000, 3.245930490000001, 0.529943330000000 ] - [ 0.032231360000000, 0.498501170000000, 2.835708150000000 ]- # 13 (O) - [ -2.593892830000000, -0.630680860000000, -0.117467550000000 ] - [ -0.405274670000000, -2.451057780000000, 0.424061040000000 ] - [ -0.123465030000000, 0.659188580000000, -2.584139200000000 ]- # 14 (O) - [ -2.560004500000000, 1.032419170000000, -0.014056310000000 ] - [ 0.907413520000000, -1.618209440000000, -0.097028400000000 ] - [ 0.037854280000000, -0.088975230000000, -2.520998120000000 ]- # 15 (O) - [ -2.593892830000000, 0.630680860000000, -0.117467550000000 ] - [ 0.405274670000000, -2.451057780000000, -0.424061040000000 ] - 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[ -0.123465030000000, 0.659188580000000, -2.584139200000000 ]- # 21 (O) - [ -2.560004500000000, -1.032419170000000, -0.014056310000000 ] - [ -0.907413520000000, -1.618209440000000, 0.097028400000000 ] - [ 0.037854280000000, 0.088975230000000, -2.520998120000000 ]- # 22 (O) - [ -2.560004500000000, 1.032419170000000, -0.014056310000000 ] - [ 0.907413520000000, -1.618209440000000, -0.097028400000000 ] - [ 0.037854280000000, -0.088975230000000, -2.520998120000000 ]- # 23 (O) - [ -2.542727620000000, 0.414332370000000, 0.521138400000000 ] - [ 0.167405600000000, -1.965977290000001, 0.167736390000000 ] - [ 0.524958200000000, 0.405031220000000, -2.624331460000000 ]- # 24 (O) - [ -2.518244470000000, 0.031915640000000, 0.048722890000000 ] - [ 0.048296400000000, -1.610161540000000, -0.906710800000000 ] - [ 0.002601090000000, -1.023386690000000, -2.578028570000000 ]- # 25 (O) - [ -2.518244470000000, -0.031915640000000, 0.048722890000000 ] - [ -0.048296400000000, -1.610161540000000, 0.906710800000000 ] - 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