# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1fd8efea-dade-4f69-b39c-851ae575031d/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 BiBO3 / P2_1/c (14) / materials id 31250](https://mdr.nims.go.jp/datasets/e4f4a295-f394-43ec-8e35-0abf1f0c6378) ## 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: - [ 6.562337460000000, 0.000000000000000, -0.032613340000000 ] # a - [ 0.000000000000000, 5.030309340000000, 0.000000000000000 ] # b - 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symbol: Bi # 20 coordinates: [ 0.259861770000000, 0.246047920000000, 0.877877020000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.152659999644450, 0.000000000000000, 0.055389429919277 ] # a* - [ 0.000000000000000, 0.198794931366984, 0.000000000000000 ] # b* - [ 0.000634753547284, 0.000000000000000, 0.127722796291696 ] # c*unit_cell: lattice: - [ 6.562337460000000, 0.000000000000000, -0.032613340000000 ] # a - [ 0.000000000000000, 5.030309340000000, 0.000000000000000 ] # b - [ -2.845882970000000, 0.000000000000000, 7.843599290000000 ] # c points: - symbol: B # 1 coordinates: [ 0.785899310000000, 0.243688630000000, 0.388240500000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.214100690000000, 0.743688630000000, 0.111759500000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.214100690000000, 0.756311370000000, 0.611759500000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.785899310000000, 0.256311370000000, 0.888240500000000 ] mass: 10.811000 reduced_to: 4 - 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symbol: O # 18 coordinates: [ 0.881000565000000, 0.264692335000000, 0.866340360000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.381000565000000, 0.764692335000000, 0.866340360000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.881000565000000, 0.764692335000000, 0.866340360000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.118999435000000, 0.014692335000000, 0.633659640000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.618999435000000, 0.014692335000000, 0.633659640000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.118999435000000, 0.514692335000000, 0.633659640000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.618999435000000, 0.514692335000000, 0.633659640000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.118999435000000, 0.235307665000000, 0.133659640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.618999435000000, 0.235307665000000, 0.133659640000000 ] mass: 15.999400 reduced_to: 25 - 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symbol: O # 45 coordinates: [ 0.461130490000000, 0.193010905000000, 0.325630630000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.961130490000000, 0.193010905000000, 0.325630630000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.461130490000000, 0.693010905000000, 0.325630630000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.961130490000000, 0.693010905000000, 0.325630630000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.330005595000000, 0.064577595000000, 0.967367410000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.830005595000000, 0.064577595000000, 0.967367410000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.330005595000000, 0.564577595000000, 0.967367410000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.830005595000000, 0.564577595000000, 0.967367410000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.169994405000000, 0.314577595000000, 0.532632590000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.669994405000000, 0.314577595000000, 0.532632590000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.169994405000000, 0.814577595000000, 0.532632590000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.669994405000000, 0.814577595000000, 0.532632590000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.169994405000000, 0.435422405000000, 0.032632590000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.669994405000000, 0.435422405000000, 0.032632590000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.169994405000000, 0.935422405000000, 0.032632590000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.669994405000000, 0.935422405000000, 0.032632590000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.330005595000000, 0.185422405000000, 0.467367410000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.830005595000000, 0.185422405000000, 0.467367410000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.330005595000000, 0.685422405000000, 0.467367410000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.830005595000000, 0.685422405000000, 0.467367410000000 ] mass: 15.999400 reduced_to: 61 - symbol: Bi # 65 coordinates: [ 0.129930885000000, 0.126976040000000, 0.377877020000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 66 coordinates: [ 0.629930885000000, 0.126976040000000, 0.377877020000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 67 coordinates: [ 0.129930885000000, 0.626976040000000, 0.377877020000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 68 coordinates: [ 0.629930885000000, 0.626976040000000, 0.377877020000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 69 coordinates: [ 0.370069115000000, 0.376976040000000, 0.122122980000000 ] mass: 208.980400 reduced_to: 69 - symbol: Bi # 70 coordinates: [ 0.870069115000000, 0.376976040000000, 0.122122980000000 ] mass: 208.980400 reduced_to: 69 - symbol: Bi # 71 coordinates: [ 0.370069115000000, 0.876976040000000, 0.122122980000000 ] mass: 208.980400 reduced_to: 69 - symbol: Bi # 72 coordinates: [ 0.870069115000000, 0.876976040000000, 0.122122980000000 ] mass: 208.980400 reduced_to: 69 - symbol: Bi # 73 coordinates: [ 0.370069115000000, 0.373023960000000, 0.622122980000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 74 coordinates: [ 0.870069115000000, 0.373023960000000, 0.622122980000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 75 coordinates: [ 0.370069115000000, 0.873023960000000, 0.622122980000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 76 coordinates: [ 0.870069115000000, 0.873023960000000, 0.622122980000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 77 coordinates: [ 0.129930885000000, 0.123023960000000, 0.877877020000000 ] mass: 208.980400 reduced_to: 77 - symbol: Bi # 78 coordinates: [ 0.629930885000000, 0.123023960000000, 0.877877020000000 ] mass: 208.980400 reduced_to: 77 - symbol: Bi # 79 coordinates: [ 0.129930885000000, 0.623023960000000, 0.877877020000000 ] mass: 208.980400 reduced_to: 77 - symbol: Bi # 80 coordinates: [ 0.629930885000000, 0.623023960000000, 0.877877020000000 ] mass: 208.980400 reduced_to: 77born_effective_charge:- # 1 (B) - [ 2.661627520000000, 0.342119460000000, -1.228391130000000 ] - [ -0.009746230000000, 3.219773070000000, 0.353072360000000 ] - [ -1.166589210000000, 0.373579380000000, 0.870237570000000 ]- # 2 (B) - [ 2.661627520000000, -0.342119460000000, -1.228391130000000 ] - [ 0.009746230000000, 3.219773070000001, -0.353072360000000 ] - [ -1.166589210000000, -0.373579380000000, 0.870237570000000 ]- # 3 (B) - [ 2.661627520000000, 0.342119460000000, -1.228391130000000 ] - [ -0.009746230000000, 3.219773070000001, 0.353072360000000 ] - [ -1.166589210000000, 0.373579380000000, 0.870237570000000 ]- # 4 (B) - [ 2.661627520000000, -0.342119460000000, -1.228391130000000 ] - [ 0.009746230000000, 3.219773070000001, -0.353072360000000 ] - [ -1.166589210000000, -0.373579380000000, 0.870237570000000 ]- # 5 (O) - [ -1.222565690000000, -0.008281740000000, 0.830566340000000 ] - [ 0.095493800000000, -3.033736720000000, 0.258721860000000 ] - [ 0.657309850000000, 0.553323180000000, -2.833789250000000 ]- # 6 (O) - [ -1.222565690000000, 0.008281740000000, 0.830566340000000 ] - [ -0.095493800000000, -3.033736720000001, -0.258721860000000 ] - [ 0.657309850000000, -0.553323180000000, -2.833789250000000 ]- # 7 (O) - [ -1.222565690000000, -0.008281740000000, 0.830566340000000 ] - [ 0.095493800000000, -3.033736720000001, 0.258721860000000 ] - [ 0.657309850000000, 0.553323180000000, -2.833789250000000 ]- # 8 (O) - [ -1.222565690000000, 0.008281740000000, 0.830566340000000 ] - [ -0.095493800000000, -3.033736720000001, -0.258721860000000 ] - [ 0.657309850000000, -0.553323180000000, -2.833789250000000 ]- # 9 (O) - [ -3.122685600000000, 0.116385450000000, 0.079821010000000 ] - [ 0.080576850000000, -1.981334260000000, -0.765568580000000 ] - [ 0.033878200000000, -0.726962460000000, -1.446294160000000 ]- # 10 (O) - [ -3.122685600000000, -0.116385450000000, 0.079821010000000 ] - [ -0.080576850000000, -1.981334260000000, 0.765568580000000 ] - [ 0.033878200000000, 0.726962460000000, -1.446294160000000 ]- # 11 (O) - [ -3.122685600000000, 0.116385450000000, 0.079821010000000 ] - [ 0.080576850000000, -1.981334260000000, -0.765568580000000 ] - [ 0.033878200000000, -0.726962460000000, -1.446294160000000 ]- # 12 (O) - [ -3.122685600000000, -0.116385450000000, 0.079821010000000 ] - [ -0.080576850000000, -1.981334260000000, 0.765568580000000 ] - [ 0.033878200000000, 0.726962460000000, -1.446294160000000 ]- # 13 (O) - [ -2.778328630000000, -0.078583750000000, 0.232239610000000 ] - [ -0.476556820000000, -2.368649000000000, 0.947643660000000 ] - [ 0.382632950000000, 1.104654660000000, -1.616596650000000 ]- # 14 (O) - [ -2.778328630000000, 0.078583750000000, 0.232239610000000 ] - [ 0.476556820000000, -2.368649000000000, -0.947643660000000 ] - [ 0.382632950000000, -1.104654660000000, -1.616596650000000 ]- # 15 (O) - [ -2.778328630000000, -0.078583750000000, 0.232239610000000 ] - [ -0.476556820000000, -2.368649000000000, 0.947643660000000 ] - [ 0.382632950000000, 1.104654660000000, -1.616596650000000 ]- # 16 (O) - [ -2.778328630000000, 0.078583750000000, 0.232239610000000 ] - 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