# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/025019dc-9db2-4fb4-acd1-1f5300c35d07/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 BiB2O4F / P3_2 (145) / materials id 558753](https://mdr.nims.go.jp/datasets/d2601f0d-3eae-4d22-b1f3-0f2c206878dc) ## 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: "P3_2" number: 145 Hall_symbol: "P 32"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.691919600000000, -0.000000030000000, 0.000000000000000 ] # a - [ -3.345959770000000, 5.795372400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.461542480000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.565874170000000, 0.964925610000000, 0.788232460000000 ] mass: 208.980400 - symbol: Bi # 2 coordinates: [ 0.399051440000000, 0.434125830000000, 0.121565790000000 ] mass: 208.980400 - symbol: Bi # 3 coordinates: [ 0.035074390000000, 0.600948560000000, 0.454899130000000 ] mass: 208.980400 - symbol: B # 4 coordinates: [ 0.096893400000000, 0.975710760000000, 0.781344950000000 ] mass: 10.811000 - symbol: B # 5 coordinates: [ 0.014815830000000, 0.616304500000000, 0.000995480000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.878817360000000, 0.903106600000000, 0.114678280000000 ] mass: 10.811000 - symbol: B # 7 coordinates: [ 0.601488670000000, 0.985184170000000, 0.334328810000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.024289240000000, 0.121182640000000, 0.448011610000000 ] mass: 10.811000 - symbol: B # 9 coordinates: [ 0.383695500000000, 0.398511330000000, 0.667662150000000 ] mass: 10.811000 - symbol: O # 10 coordinates: [ 0.645072950000000, 0.848737020000000, 0.182113290000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.317193670000000, 0.200028920000000, 0.808159320000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.034585940000000, 0.941241930000000, 0.564245150000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.058758070000000, 0.093344010000000, 0.230911820000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.799971080000000, 0.117164760000000, 0.474825990000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.151262980000000, 0.796335930000000, 0.848779960000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.443553480000000, 0.591038360000000, 0.805468540000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.882835240000000, 0.682806330000000, 0.141492650000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.147484880000000, 0.556446520000000, 0.138801870000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.203664070000000, 0.354927050000000, 0.515446620000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.906655990000000, 0.965414060000000, 0.897578480000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.408961640000000, 0.852515120000000, 0.472135200000000 ] mass: 15.999400 - symbol: F # 22 coordinates: [ 0.561415680000000, 0.145298570000000, 0.212174830000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.854701430000000, 0.416117100000000, 0.878841490000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.583882900000000, 0.438584320000000, 0.545508160000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.149433953538275, 0.086275732136060, 0.000000000000000 ] # a* - [ 0.000000000773551, 0.172551465819224, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.154761808514799 ] # c*unit_cell: lattice: - [ 6.691919600000000, -0.000000030000000, 0.000000000000000 ] # a - [ -3.345959770000000, 5.795372400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.461542480000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.565874170000000, 0.964925610000000, 0.788232460000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.399051440000000, 0.434125830000000, 0.121565790000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.035074390000000, 0.600948560000000, 0.454899130000000 ] mass: 208.980400 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.096893400000000, 0.975710760000000, 0.781344950000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.014815830000000, 0.616304500000000, 0.000995480000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.878817360000000, 0.903106600000000, 0.114678280000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.601488670000000, 0.985184170000000, 0.334328810000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.024289240000000, 0.121182640000000, 0.448011610000000 ] mass: 10.811000 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.383695500000000, 0.398511330000000, 0.667662150000000 ] mass: 10.811000 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.645072950000000, 0.848737020000000, 0.182113290000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.317193670000000, 0.200028920000000, 0.808159320000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.034585940000000, 0.941241930000000, 0.564245150000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.058758070000000, 0.093344010000000, 0.230911820000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.799971080000000, 0.117164760000000, 0.474825990000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.151262980000000, 0.796335930000000, 0.848779960000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.443553480000000, 0.591038360000000, 0.805468540000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.882835240000000, 0.682806330000000, 0.141492650000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.147484880000000, 0.556446520000000, 0.138801870000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.203664070000000, 0.354927050000000, 0.515446620000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.906655990000000, 0.965414060000000, 0.897578480000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.408961640000000, 0.852515120000000, 0.472135200000000 ] mass: 15.999400 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.561415680000000, 0.145298570000000, 0.212174830000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.854701430000000, 0.416117100000000, 0.878841490000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.583882900000000, 0.438584320000000, 0.545508160000000 ] mass: 18.998403 reduced_to: 24supercell: lattice: - [ 6.691919600000000, -0.000000030000000, 0.000000000000000 ] # a - [ -3.345959770000000, 5.795372400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.923084960000001 ] # c points: - symbol: Bi # 1 coordinates: [ 0.565874170000000, 0.964925610000000, 0.394116230000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.565874170000000, 0.964925610000000, 0.894116230000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.399051440000000, 0.434125830000000, 0.060782895000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 4 coordinates: [ 0.399051440000000, 0.434125830000000, 0.560782895000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 5 coordinates: [ 0.035074390000000, 0.600948560000000, 0.227449565000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.035074390000000, 0.600948560000000, 0.727449565000000 ] mass: 208.980400 reduced_to: 5 - symbol: B # 7 coordinates: [ 0.096893400000000, 0.975710760000000, 0.390672475000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.096893400000000, 0.975710760000000, 0.890672475000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 9 coordinates: [ 0.014815830000000, 0.616304500000000, 0.000497740000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.014815830000000, 0.616304500000000, 0.500497740000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 11 coordinates: [ 0.878817360000000, 0.903106600000000, 0.057339140000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.878817360000000, 0.903106600000000, 0.557339140000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 13 coordinates: [ 0.601488670000000, 0.985184170000000, 0.167164405000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.601488670000000, 0.985184170000000, 0.667164405000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 15 coordinates: [ 0.024289240000000, 0.121182640000000, 0.224005805000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.024289240000000, 0.121182640000000, 0.724005805000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 17 coordinates: [ 0.383695500000000, 0.398511330000000, 0.333831075000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.383695500000000, 0.398511330000000, 0.833831075000000 ] mass: 10.811000 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.645072950000000, 0.848737020000000, 0.091056645000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.645072950000000, 0.848737020000000, 0.591056645000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.317193670000000, 0.200028920000000, 0.404079660000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.317193670000000, 0.200028920000000, 0.904079660000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.034585940000000, 0.941241930000000, 0.282122575000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.034585940000000, 0.941241930000000, 0.782122575000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.058758070000000, 0.093344010000000, 0.115455910000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.058758070000000, 0.093344010000000, 0.615455910000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.799971080000000, 0.117164760000000, 0.237412995000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.799971080000000, 0.117164760000000, 0.737412995000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.151262980000000, 0.796335930000000, 0.424389980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.151262980000000, 0.796335930000000, 0.924389980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.443553480000000, 0.591038360000000, 0.402734270000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.443553480000000, 0.591038360000000, 0.902734270000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.882835240000000, 0.682806330000000, 0.070746325000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.882835240000000, 0.682806330000000, 0.570746325000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.147484880000000, 0.556446520000000, 0.069400935000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.147484880000000, 0.556446520000000, 0.569400935000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.203664070000000, 0.354927050000000, 0.257723310000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.203664070000000, 0.354927050000000, 0.757723310000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.906655990000000, 0.965414060000000, 0.448789240000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.906655990000000, 0.965414060000000, 0.948789240000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.408961640000000, 0.852515120000000, 0.236067600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.408961640000000, 0.852515120000000, 0.736067600000000 ] mass: 15.999400 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.561415680000000, 0.145298570000000, 0.106087415000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.561415680000000, 0.145298570000000, 0.606087415000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 45 coordinates: [ 0.854701430000000, 0.416117100000000, 0.439420745000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.854701430000000, 0.416117100000000, 0.939420745000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.583882900000000, 0.438584320000000, 0.272754080000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.583882900000000, 0.438584320000000, 0.772754080000000 ] mass: 18.998403 reduced_to: 47born_effective_charge:- # 1 (Bi) - [ 4.860207950000000, 0.384375630000000, 0.455675350000000 ] - [ 0.146266930000000, 4.230781110000000, -0.002656570000000 ] - [ 0.379030550000000, -0.375887490000000, 4.195994680000000 ]- # 2 (Bi) - [ 4.158362851680584, 0.258943526177418, -0.230138331837741 ] - [ 0.020834827640791, 4.932626208319416, -0.393298143206157 ] - [ -0.515043389896739, -0.140306340977145, 4.195994680000000 ]- # 3 (Bi) - [ 4.617912788567116, -0.286156107689078, -0.225537018162259 ] - [ -0.524264804734220, 4.473076271432883, 0.395954713206157 ] - [ 0.136012839896739, 0.516193830977145, 4.195994680000000 ]- # 4 (B) - [ 2.598379480000000, -0.201833500000000, -0.419599930000000 ] - [ 0.465160370000000, 2.537607370000000, -0.087558410000000 ] - [ -0.034444630000000, 0.289407310000000, 2.281602740000000 ]- # 5 (B) - [ 2.284640620000000, 0.006779910000000, 0.193911050000000 ] - [ 0.032104840000000, 2.320499420000000, -0.194528210000000 ] - [ 0.249838620000000, -0.352168370000000, 3.104718870000001 ]- # 6 (B) - [ 2.438776517129555, -0.373013558170732, 0.133972157224937 ] - [ 0.293980312719194, 2.697210332870446, 0.407163403149157 ] - [ 0.267856397032176, -0.114873730163972, 2.281602740000000 ]- # 7 (B) - [ 2.294697129305510, -0.037910968484394, -0.265421896825224 ] - [ -0.012586038323802, 2.310442910694490, -0.070667789929747 ] - [ -0.429906064383846, -0.040282407400476, 3.104718870000001 ]- # 8 (B) - [ 2.666824277176580, -0.425643749617535, 0.285627772775064 ] - [ 0.241350121161626, 2.469162572823421, -0.319604993149157 ] - [ -0.233411767032176, -0.174533579836027, 2.281602740000000 ]- # 9 (B) - [ 2.328372310668145, -0.006856336666382, 0.071510846825224 ] - [ 0.018468593326217, 2.276767729331855, 0.265195999929747 ] - [ 0.180067444383846, 0.392450777400476, 3.104718870000001 ]- # 10 (O) - [ -2.025411610000000, -0.032912350000000, 0.390221900000000 ] - [ -0.083000810000000, -2.150663270000000, -0.420534250000000 ] - [ 0.327580180000000, -0.392682880000000, -2.006417570000000 ]- # 11 (O) - [ -1.487383410000000, 0.193910150000000, 0.046131680000000 ] - [ 0.127711360000000, -2.918540960000000, -0.269252140000000 ] - [ -0.157705210000000, -0.172209660000000, -1.855441990000000 ]- # 12 (O) - [ -1.560329670000000, 1.032754340000000, -0.224600870000000 ] - [ 0.597197410000000, -2.302077320000000, -0.017761740000000 ] - [ -0.350602270000000, -0.065668000000000, -2.072045610000000 ]- # 13 (O) - [ -1.410850596420291, -0.510895628690717, 0.127682553220350 ] - [ -0.946452552869281, -2.451556393579709, -0.185629188762922 ] - [ 0.232171290894087, -0.270796472997969, -2.072045610000000 ]- # 14 (O) - [ -2.421485373489788, -0.667015382271125, 0.210113353690961 ] - [ -0.733214167613107, -1.984438996510212, 0.174577276559524 ] - [ 0.227990544951130, -0.050471888332431, -1.855441990000001 ]- # 15 (O) - [ -2.169542225612765, -0.000213039660790, 0.169082394138249 ] - [ -0.050301499588581, -2.006532654387235, 0.548209202600532 ] - [ 0.176283259243901, 0.480034198446114, -2.006417570000000 ]- # 16 (O) - [ -0.976956470000000, 0.392468520000000, 0.072297810000000 ] - [ 0.420743790000000, -2.812746940000000, -0.029039240000000 ] - [ -0.139288210000000, 0.073631000000000, -2.350859470000000 ]- # 17 (O) - [ -2.700017771441347, 0.572403415034137, -0.256245033690961 ] - [ 0.506204625237907, -1.705906598558653, 0.094674863440477 ] - [ -0.070285334951130, 0.222681548332431, -1.855441990000001 ]- # 18 (O) - [ -2.705930582103729, 0.577479878151963, -0.061297624552280 ] - [ 0.605755149827571, -1.083772827896271, -0.048092119958273 ] - [ 0.133410421465189, 0.083811628587442, -2.350859470000000 ]- # 19 (O) - [ -2.069158484335128, 0.108258080016735, -0.559304294138249 ] - [ 0.058169619526069, -2.106916395664872, -0.127674952600532 ] - [ -0.503863439243901, -0.087351318446114, -2.006417570000000 ]- # 20 (O) - [ -2.822430218126604, 0.131476679420527, 0.096918316779651 ] - [ -0.304080245308908, -1.039976771873396, 0.203390928762922 ] - [ 0.118430979105913, 0.336464472997969, -2.072045610000000 ]- # 21 (O) - [ -2.001668062925685, -1.012361307526555, -0.011000185447720 ] - [ -0.984086030618623, -1.788035347074314, 0.077131359958273 ] - [ 0.005877788534811, -0.157442628587442, -2.350859470000000 ]- # 22 (F) - [ -1.232197500000000, 0.600377130000000, -0.338863270000000 ] - [ 0.669735950000000, -1.365808790000000, 0.353306490000000 ] - [ -0.330327220000000, 0.340035680000000, -1.297551650000000 ]- # 23 (F) - [ -0.782430870997980, -0.410063067469842, -0.136540761055880 ] - [ -0.340704244147387, -1.815575419002020, -0.470117444444199 ] - [ -0.129315926696465, -0.456089604844351, -1.297551650000000 ]- # 24 (F) - [ -1.882381064074173, -0.294352296592663, 0.475404031055880 ] - [ -0.224993472196432, -0.715625225925827, 0.116810954444199 ] - [ 0.459643146696465, 0.116053924844351, -1.297551650000000 ]dielectric_constant: - [ 3.861085820000000, 0.000008260000000, 0.000000000000000 ] - [ -0.000008270000000, 3.861085830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.972298700000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000448302, 0.0000000000000000 ] forces: - [ -0.0961411000000000, 0.0016293500000000, -0.0157106100000000 ] - [ -0.0004952400000000, 0.0000038100000000, 0.0015252500000000 ] - [ -0.0002396200000000, 0.0018164700000000, 0.0012219900000000 ] - [ 0.0021267300000000, -0.0106308900000000, -0.0018518600000000 ] - [ 0.0119694400000000, 0.0163100900000000, 0.0107053900000000 ] - [ 0.0013250000000000, -0.0009121800000000, -0.0007804700000000 ] - [ 0.0657147600000000, -0.0060312700000000, -0.0078837800000000 ] - [ 0.0008030900000000, -0.0001340300000000, 0.0012041600000000 ] - [ 0.0008538000000000, -0.0003841100000000, 0.0018170000000000 ] - [ 0.0091738200000000, 0.0221470100000000, -0.0175379200000000 ] - [ -0.0006700900000000, -0.0027160100000000, -0.0008094100000000 ] - [ 0.0094846600000000, -0.0098253700000000, 0.0314794200000000 ] - [ -0.0234989000000000, -0.0163856900000000, -0.0017070500000000 ] - 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