# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/092f662d-5c72-4db8-b3e8-068b9869e739/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 Rb3BS3 / P2_1/c (14) / materials id 29977](https://mdr.nims.go.jp/datasets/9a431ca4-5e39-47c1-89db-e73bc4dbde6b) ## 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: - [ 10.373676220000000, 0.000000000000000, -0.050966170000000 ] # a - [ 0.000000000000000, 6.352594970000000, 0.000000000000000 ] # b - 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symbol: B # 112 coordinates: [ 0.883047415000000, 0.942136285000000, 0.371759340000000 ] mass: 10.811000 reduced_to: 109born_effective_charge:- # 1 (Rb) - [ 1.291368910000000, -0.140706140000000, 0.053242220000000 ] - [ -0.142369530000000, 1.115003640000000, -0.083252710000000 ] - [ 0.114846710000000, -0.048694500000000, 1.176434580000000 ]- # 2 (Rb) - [ 1.291368910000000, 0.140706140000000, 0.053242220000000 ] - [ 0.142369530000000, 1.115003640000000, 0.083252710000000 ] - [ 0.114846710000000, 0.048694500000000, 1.176434580000000 ]- # 3 (Rb) - [ 1.291368910000000, -0.140706140000000, 0.053242220000000 ] - [ -0.142369530000000, 1.115003640000000, -0.083252710000000 ] - [ 0.114846710000000, -0.048694500000000, 1.176434580000000 ]- # 4 (Rb) - [ 1.291368910000000, 0.140706140000000, 0.053242220000000 ] - [ 0.142369530000000, 1.115003640000000, 0.083252710000000 ] - [ 0.114846710000000, 0.048694500000000, 1.176434580000000 ]- # 5 (Rb) - [ 1.108433680000000, 0.064213140000000, -0.021579800000000 ] - [ 0.102365520000000, 1.120476310000000, 0.015370910000000 ] - [ -0.009748100000000, -0.011578150000000, 1.203685990000000 ]- # 6 (Rb) - [ 1.108433680000000, -0.064213140000000, -0.021579800000000 ] - [ -0.102365520000000, 1.120476310000000, -0.015370910000000 ] - [ -0.009748100000000, 0.011578150000000, 1.203685990000000 ]- # 7 (Rb) - [ 1.108433680000000, 0.064213140000000, -0.021579800000000 ] - [ 0.102365520000000, 1.120476310000000, 0.015370910000000 ] - [ -0.009748100000000, -0.011578150000000, 1.203685990000000 ]- # 8 (Rb) - [ 1.108433680000000, -0.064213140000000, -0.021579800000000 ] - [ -0.102365520000000, 1.120476310000000, -0.015370910000000 ] - [ -0.009748100000000, 0.011578150000000, 1.203685990000000 ]- # 9 (Rb) - [ 1.073931870000000, -0.020915840000000, 0.003640180000000 ] - [ 0.002262110000000, 1.387474290000000, -0.131968940000000 ] - [ -0.064836100000000, -0.049939070000000, 1.154063380000000 ]- # 10 (Rb) - [ 1.073931870000000, 0.020915840000000, 0.003640180000000 ] - [ -0.002262110000000, 1.387474290000000, 0.131968940000000 ] - [ -0.064836100000000, 0.049939070000000, 1.154063380000000 ]- # 11 (Rb) - [ 1.073931870000000, -0.020915840000000, 0.003640180000000 ] - [ 0.002262110000000, 1.387474290000000, -0.131968940000000 ] - [ -0.064836100000000, -0.049939070000000, 1.154063380000000 ]- # 12 (Rb) - [ 1.073931870000000, 0.020915840000000, 0.003640180000000 ] - [ -0.002262110000000, 1.387474290000000, 0.131968940000000 ] - [ -0.064836100000000, 0.049939070000000, 1.154063380000000 ]- # 13 (S) - [ -1.835737610000000, -0.001747930000000, 0.689305350000000 ] - [ -0.055484780000000, -1.174281360000000, -0.051231150000000 ] - [ 0.678654260000000, -0.121468800000000, -1.842395080000000 ]- # 14 (S) - [ -1.835737610000000, 0.001747930000000, 0.689305350000000 ] - [ 0.055484780000000, -1.174281360000000, 0.051231150000000 ] - [ 0.678654260000000, 0.121468800000000, -1.842395080000000 ]- # 15 (S) - [ -1.835737610000000, -0.001747930000000, 0.689305350000000 ] - [ -0.055484780000000, -1.174281360000000, -0.051231150000000 ] - [ 0.678654260000000, -0.121468800000000, -1.842395080000000 ]- # 16 (S) - [ -1.835737610000000, 0.001747930000000, 0.689305350000000 ] - [ 0.055484780000000, -1.174281360000000, 0.051231150000000 ] - [ 0.678654260000000, 0.121468800000000, -1.842395080000000 ]- # 17 (S) - [ -2.026577530000000, -0.730290890000000, -0.021478970000000 ] - [ -0.727026010000000, -1.711956750000000, -0.070206090000000 ] - [ -0.011188320000000, -0.099743210000000, -1.157875630000000 ]- # 18 (S) - [ -2.026577530000000, 0.730290890000000, -0.021478970000000 ] - [ 0.727026010000000, -1.711956750000000, 0.070206090000000 ] - [ -0.011188320000000, 0.099743210000000, -1.157875630000000 ]- # 19 (S) - [ -2.026577530000000, -0.730290890000000, -0.021478970000000 ] - [ -0.727026010000000, -1.711956750000000, -0.070206090000000 ] - [ -0.011188320000000, -0.099743210000000, -1.157875630000000 ]- # 20 (S) - [ -2.026577530000000, 0.730290890000000, -0.021478970000000 ] - [ 0.727026010000000, -1.711956750000000, 0.070206090000000 ] - [ -0.011188320000000, 0.099743210000000, -1.157875630000000 ]- # 21 (S) - [ -1.229587980000000, -0.119472080000000, -0.048818270000000 ] - [ -0.133059520000000, -1.802079180000000, -0.688861850000000 ] - [ -0.088085120000000, -0.694291510000000, -1.843623490000000 ]- # 22 (S) - [ -1.229587980000000, 0.119472080000000, -0.048818270000000 ] - [ 0.133059520000000, -1.802079180000000, 0.688861850000000 ] - [ -0.088085120000000, 0.694291510000000, -1.843623490000000 ]- # 23 (S) - [ -1.229587980000000, -0.119472080000000, -0.048818270000000 ] - [ -0.133059520000000, -1.802079180000000, -0.688861850000000 ] - [ -0.088085120000000, -0.694291510000000, -1.843623490000000 ]- # 24 (S) - [ -1.229587980000000, 0.119472080000000, -0.048818270000000 ] - [ 0.133059520000000, -1.802079180000000, 0.688861850000000 ] - [ -0.088085120000000, 0.694291510000000, -1.843623490000000 ]- # 25 (B) - [ 1.618168660000000, 0.813396410000000, -0.654310720000000 ] - [ 0.987675060000000, 1.065363060000000, 1.014146530000000 ] - [ -0.619643320000000, 1.035124670000000, 1.309710260000000 ]- # 26 (B) - [ 1.618168660000000, -0.813396410000000, -0.654310720000000 ] - [ -0.987675060000000, 1.065363060000000, -1.014146530000000 ] - [ -0.619643320000000, -1.035124670000000, 1.309710260000000 ]- # 27 (B) - [ 1.618168660000000, 0.813396410000000, -0.654310720000000 ] - [ 0.987675060000000, 1.065363060000000, 1.014146530000000 ] - [ -0.619643320000000, 1.035124670000000, 1.309710260000000 ]- # 28 (B) - [ 1.618168660000000, -0.813396410000000, -0.654310720000000 ] - [ -0.987675060000000, 1.065363060000000, -1.014146530000000 ] - [ -0.619643320000000, -1.035124670000000, 1.309710260000000 ]dielectric_constant: - [ 3.457123460000000, 0.000000000000000, -0.161858980000000 ] - [ 0.000000000000000, 3.364749990000000, 0.000000000000000 ] - [ -0.161858240000000, 0.000000000000000, 3.382175940000000 ]displacements:- atom: 1 displacement: [ 0.0099998793129250, 0.0000000000000000, -0.0000491296950313 ] forces: - 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