# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ef01e6d3-a86b-4cfd-975a-6d72e8244a68/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 SrBPO5 / P3_221 (154) / materials id 558022](https://mdr.nims.go.jp/datasets/36a5e9f1-47d5-4645-b503-b7879da00ef8) ## 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_221" number: 154 Hall_symbol: "P 32 2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.852826020000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.426413010000000, 5.934721420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.822367650000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.606989390000000, 0.606989390000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.393010610000000, 0.833333330000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.393010610000000, 0.000000000000000, 0.166666670000000 ] mass: 87.620000 - symbol: B # 4 coordinates: [ 0.900344010000000, 0.000000000000000, 0.166666670000000 ] mass: 10.811000 - symbol: B # 5 coordinates: [ 0.099655990000000, 0.099655990000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.000000000000000, 0.900344010000000, 0.833333330000000 ] mass: 10.811000 - symbol: P # 7 coordinates: [ 0.406338060000000, 0.000000000000000, 0.666666670000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.000000000000000, 0.406338060000000, 0.333333330000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.593661940000000, 0.593661940000000, 0.000000000000000 ] mass: 30.973762 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.955119330000000, 0.333333330000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.549357950000000, 0.411304460000000, 0.147134090000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.955119330000000, 0.000000000000000, 0.666666670000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.812582480000000, 0.661160230000000, 0.871819740000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.338839770000000, 0.151422260000000, 0.538486400000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.848577740000000, 0.187417520000000, 0.205153070000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.450642050000000, 0.861946510000000, 0.519532580000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.861946510000000, 0.450642050000000, 0.480467420000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.151422260000000, 0.338839770000000, 0.461513600000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.187417520000000, 0.848577740000000, 0.794846930000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.588695540000000, 0.138053490000000, 0.813800750000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.138053490000000, 0.588695540000000, 0.186199250000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.044880670000000, 0.044880670000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.411304460000000, 0.549357950000000, 0.852865910000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.661160230000000, 0.812582480000000, 0.128180260000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.145925198900643, 0.084249952881529, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.168499905763058, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.146576680018117 ] # c*unit_cell: lattice: - [ 6.852826020000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.426413010000000, 5.934721420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.822367650000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.606989390000000, 0.606989390000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.393010610000000, 0.833333330000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.393010610000000, 0.000000000000000, 0.166666670000000 ] mass: 87.620000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.900344010000000, 0.000000000000000, 0.166666670000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.099655990000000, 0.099655990000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.000000000000000, 0.900344010000000, 0.833333330000000 ] mass: 10.811000 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.406338060000000, 0.000000000000000, 0.666666670000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.000000000000000, 0.406338060000000, 0.333333330000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.593661940000000, 0.593661940000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.955119330000000, 0.333333330000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.549357950000000, 0.411304460000000, 0.147134090000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.955119330000000, 0.000000000000000, 0.666666670000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.812582480000000, 0.661160230000000, 0.871819740000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.338839770000000, 0.151422260000000, 0.538486400000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.848577740000000, 0.187417520000000, 0.205153070000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.450642050000000, 0.861946510000000, 0.519532580000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.861946510000000, 0.450642050000000, 0.480467420000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.151422260000000, 0.338839770000000, 0.461513600000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.187417520000000, 0.848577740000000, 0.794846930000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.588695540000000, 0.138053490000000, 0.813800750000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.138053490000000, 0.588695540000000, 0.186199250000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.044880670000000, 0.044880670000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.411304460000000, 0.549357950000000, 0.852865910000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.661160230000000, 0.812582480000000, 0.128180260000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 6.852826020000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.426413010000000, 5.934721420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.644735300000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.606989390000000, 0.606989390000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.606989390000000, 0.606989390000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.393010610000000, 0.416666665000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.393010610000000, 0.916666665000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.393010610000000, 0.000000000000000, 0.083333335000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.393010610000000, 0.000000000000000, 0.583333335000000 ] mass: 87.620000 reduced_to: 5 - symbol: B # 7 coordinates: [ 0.900344010000000, 0.000000000000000, 0.083333335000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.900344010000000, 0.000000000000000, 0.583333335000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 9 coordinates: [ 0.099655990000000, 0.099655990000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.099655990000000, 0.099655990000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 11 coordinates: [ 0.000000000000000, 0.900344010000000, 0.416666665000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.000000000000000, 0.900344010000000, 0.916666665000000 ] mass: 10.811000 reduced_to: 11 - symbol: P # 13 coordinates: [ 0.406338060000000, 0.000000000000000, 0.333333335000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.406338060000000, 0.000000000000000, 0.833333335000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.000000000000000, 0.406338060000000, 0.166666665000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.000000000000000, 0.406338060000000, 0.666666665000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 17 coordinates: [ 0.593661940000000, 0.593661940000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.593661940000000, 0.593661940000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.955119330000000, 0.166666665000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.955119330000000, 0.666666665000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.549357950000000, 0.411304460000000, 0.073567045000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.549357950000000, 0.411304460000000, 0.573567045000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.955119330000000, 0.000000000000000, 0.333333335000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.955119330000000, 0.000000000000000, 0.833333335000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.812582480000000, 0.661160230000000, 0.435909870000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.812582480000000, 0.661160230000000, 0.935909870000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.338839770000000, 0.151422260000000, 0.269243200000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.338839770000000, 0.151422260000000, 0.769243200000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.848577740000000, 0.187417520000000, 0.102576535000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.848577740000000, 0.187417520000000, 0.602576535000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.450642050000000, 0.861946510000000, 0.259766290000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.450642050000000, 0.861946510000000, 0.759766290000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.861946510000000, 0.450642050000000, 0.240233710000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.861946510000000, 0.450642050000000, 0.740233710000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.151422260000000, 0.338839770000000, 0.230756800000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.151422260000000, 0.338839770000000, 0.730756800000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.187417520000000, 0.848577740000000, 0.397423465000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.187417520000000, 0.848577740000000, 0.897423465000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.588695540000000, 0.138053490000000, 0.406900375000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.588695540000000, 0.138053490000000, 0.906900375000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.138053490000000, 0.588695540000000, 0.093099625000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.138053490000000, 0.588695540000000, 0.593099625000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.044880670000000, 0.044880670000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.044880670000000, 0.044880670000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.411304460000000, 0.549357950000000, 0.426432955000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.411304460000000, 0.549357950000000, 0.926432955000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.661160230000000, 0.812582480000000, 0.064090130000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.661160230000000, 0.812582480000000, 0.564090130000000 ] mass: 15.999400 reduced_to: 47born_effective_charge:- # 1 (Sr) - [ 2.669166150000000, -0.082245540000000, -0.063371530000000 ] - [ -0.082245540000000, 2.574197180000000, 0.036587570000000 ] - [ -0.227852850000000, 0.131550900000000, 2.598295420000000 ]- # 2 (Sr) - [ 2.669166149487969, 0.082245540266934, 0.063371530077215 ] - [ 0.082245540324308, 2.574197180512031, 0.036587569866259 ] - [ 0.227852846310575, 0.131550906390272, 2.598295420000000 ]- # 3 (Sr) - [ 2.526712695512031, -0.000000000309965, -0.000000000077215 ] - [ -0.000000000281278, 2.716650634487970, -0.073175139866259 ] - [ 0.000000003689425, -0.263101806390272, 2.598295420000000 ]- # 4 (B) - [ 2.269462650000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.474052130000000, 0.361651950000000 ] - [ -0.000000000000000, 0.287523540000000, 2.710476910000000 ]- # 5 (B) - [ 2.422904760000000, -0.088589843498074, 0.313199775973558 ] - [ -0.088589843528974, 2.320610020000000, -0.180825975000000 ] - [ 0.249002689869457, -0.143761770000000, 2.710476910000000 ]- # 6 (B) - [ 2.422904760000000, 0.088589843498074, -0.313199775973558 ] - [ 0.088589843528974, 2.320610020000000, -0.180825975000000 ] - [ -0.249002689869457, -0.143761770000000, 2.710476910000000 ]- # 7 (P) - [ 3.631241350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.960814350000000, 0.168357200000000 ] - [ 0.000000000000000, -0.012103040000000, 3.559565490000000 ]- # 8 (P) - [ 3.128421100000000, -0.290303406640867, -0.145801612084590 ] - [ -0.290303406742123, 3.463634600000000, -0.084178600000000 ] - [ 0.010481540104847, 0.006051520000000, 3.559565490000000 ]- # 9 (P) - [ 3.128421100000000, 0.290303406640866, 0.145801612084590 ] - [ 0.290303406742124, 3.463634600000001, -0.084178600000000 ] - [ -0.010481540104847, 0.006051520000000, 3.559565490000000 ]- # 10 (O) - [ -1.457382860000000, -0.068865010000000, -0.449178940000000 ] - [ -0.068865010000000, -1.377864400000000, -0.259333580000000 ] - [ -0.459571480000000, -0.265333720000000, -2.351414050000000 ]- # 11 (O) - [ -1.102310080000000, 0.120882820000000, -0.152527720000000 ] - [ 0.207265090000000, -2.043445630000000, 0.458935910000000 ] - [ -0.135066470000000, 0.382647740000000, -1.728422580000000 ]- # 12 (O) - [ -1.338105166908131, 0.000000001773082, 0.000000001704804 ] - [ 0.000000001797102, -1.497142093091870, 0.518667162952807 ] - [ -0.000000002040702, 0.530667436465401, -2.351414050000000 ]- # 13 (O) - [ -1.851029720000000, -0.570012660000000, 0.520300310000000 ] - [ -0.472868060000000, -1.875057850000000, 0.292770870000000 ] - [ 0.542425450000000, 0.344306030000000, -1.530039310000000 ]- # 14 (O) - [ -2.320631415825839, 0.201743394385396, -0.513697165863853 ] - [ 0.298887994654582, -1.405456154174161, 0.304207851135501 ] - [ -0.569390493708169, 0.297601204277281, -1.530039310000000 ]- # 15 (O) - [ -1.417470219174161, 0.222552365367201, -0.006603144136147 ] - [ 0.319696965643646, -2.308617350825839, -0.596978721135501 ] - [ 0.026965043708169, -0.641907234277281, -1.530039310000000 ]- # 16 (O) - [ -1.666069529377139, 0.532751759727028, 0.321186296699614 ] - [ 0.446369489955014, -1.479686180622862, -0.361560835324357 ] - [ 0.263849428598496, -0.308294864199089, -1.728422580000000 ]- # 17 (O) - [ -1.950253955622862, 0.282295534835468, 0.473714016699614 ] - [ 0.368677804891769, -1.195501754377138, -0.097375074675643 ] - [ 0.398915898598496, -0.074352875800911, -1.728422580000000 ]- # 18 (O) - [ -1.851029720000001, 0.570012660000000, -0.520300310000000 ] - [ 0.472868060000000, -1.875057850000000, 0.292770870000000 ] - [ -0.542425450000000, 0.344306030000000, -1.530039310000000 ]- # 19 (O) - [ -2.320631415825839, -0.201743394385396, 0.513697165863853 ] - [ -0.298887994654582, -1.405456154174161, 0.304207851135501 ] - [ 0.569390493708169, 0.297601204277281, -1.530039310000000 ]- # 20 (O) - [ -1.666069529377138, -0.532751759727028, -0.321186296699614 ] - [ -0.446369489955014, -1.479686180622862, -0.361560835324357 ] - [ -0.263849428598496, -0.308294864199089, -1.728422580000000 ]- # 21 (O) - [ -1.102310080000000, -0.120882820000000, 0.152527720000000 ] - [ -0.207265090000000, -2.043445630000000, 0.458935910000000 ] - [ 0.135066470000000, 0.382647740000000, -1.728422580000000 ]- # 22 (O) - [ -1.457382863091869, 0.068865008190889, 0.449178938295196 ] - [ 0.068865008238928, -1.377864396908131, -0.259333582952807 ] - [ 0.459571482040702, -0.265333716465401, -2.351414050000000 ]- # 23 (O) - [ -1.950253955622862, -0.282295534835468, -0.473714016699614 ] - [ -0.368677804891769, -1.195501754377138, -0.097375074675643 ] - [ -0.398915898598496, -0.074352875800911, -1.728422580000000 ]- # 24 (O) - [ -1.417470219174161, -0.222552365367201, 0.006603144136147 ] - [ -0.319696965643646, -2.308617350825839, -0.596978721135501 ] - [ -0.026965043708169, -0.641907234277281, -1.530039310000000 ]dielectric_constant: - [ 2.861147910000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.861147910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.936097970000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0705372000000000, 0.0186292600000000, 0.0045332300000000 ] - [ 0.0003213300000000, 0.0003534600000000, -0.0007955200000000 ] - [ 0.0075801300000000, 0.0002074600000000, 0.0017927700000000 ] - [ 0.0002356500000000, -0.0004009500000000, -0.0006219700000000 ] - [ 0.0023493300000000, -0.0032014600000000, 0.0030352800000000 ] - [ -0.0001821700000000, 0.0001566300000000, -0.0008762600000000 ] - [ -0.0040765000000000, 0.0002853900000000, -0.0050581700000000 ] - [ -0.0006446900000000, -0.0003363100000000, 0.0001953000000000 ] - [ 0.0034845700000000, 0.0167993800000000, 0.0017592600000000 ] - [ -0.0000934100000000, -0.0001144900000000, -0.0006284400000000 ] - [ 0.0046900800000000, 0.0045058800000000, 0.0057976500000000 ] - [ 0.0000253900000000, 0.0000754200000000, -0.0010256900000000 ] - [ 0.0138370200000000, -0.0134613000000000, -0.0126077400000000 ] - 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