# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b0c48c05-1200-48b5-bf1b-d69ea7e37bec/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 SrSbF5 / Pbcm (57) / materials id 16903](https://mdr.nims.go.jp/datasets/0672423b-b380-4e91-9580-72cdc36bf2b6) ## 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: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.371541429999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.748271089999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.252112490000000 ] # c points: - symbol: F # 1 coordinates: [ 0.083350980000000, 0.989711500000000, 0.387421650000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.083350980000000, 0.510288500000000, 0.612578350000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.916649020000000, 0.489711500000000, 0.112578350000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.916649020000000, 0.010288500000000, 0.887421650000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.916649020000000, 0.010288500000000, 0.612578350000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.916649020000000, 0.489711500000000, 0.387421650000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.083350980000000, 0.510288500000000, 0.887421650000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.083350980000000, 0.989711500000000, 0.112578350000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.061079290000000, 0.217470330000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.061079290000000, 0.282529670000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.938920710000000, 0.717470330000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.938920710000000, 0.782529670000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.483657320000000, 0.708904950000000, 0.112225010000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.483657320000000, 0.791095050000000, 0.887774990000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.516342680000000, 0.208904950000000, 0.387774990000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.516342680000000, 0.291095050000000, 0.612225010000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.516342680000000, 0.291095050000000, 0.887774990000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.516342680000000, 0.208904950000000, 0.112225010000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.483657320000000, 0.791095050000000, 0.612225010000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.483657320000000, 0.708904950000000, 0.387774990000000 ] mass: 18.998403 - symbol: Sr # 21 coordinates: [ 0.004589360000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 22 coordinates: [ 0.995410640000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 23 coordinates: [ 0.995410640000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 24 coordinates: [ 0.004589360000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sb # 25 coordinates: [ 0.385386790000000, 0.057976420000000, 0.250000000000000 ] mass: 121.760000 - symbol: Sb # 26 coordinates: [ 0.385386790000000, 0.442023580000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 27 coordinates: [ 0.614613210000000, 0.557976420000000, 0.250000000000000 ] mass: 121.760000 - symbol: Sb # 28 coordinates: [ 0.614613210000000, 0.942023580000000, 0.750000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.228752264164176, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.114308300430137, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.088872200743525 ] # c*unit_cell: lattice: - [ 4.371541430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.748271089999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.252112490000000 ] # c points: - symbol: F # 1 coordinates: [ 0.083350980000000, 0.989711500000000, 0.387421650000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.083350980000000, 0.510288500000000, 0.612578350000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.916649020000000, 0.489711500000000, 0.112578350000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.916649020000000, 0.010288500000000, 0.887421650000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.916649020000000, 0.010288500000000, 0.612578350000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: F # 15 coordinates: [ 0.516342680000000, 0.208904950000000, 0.387774990000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.516342680000000, 0.291095050000000, 0.612225010000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.516342680000000, 0.291095050000000, 0.887774990000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.516342680000000, 0.208904950000000, 0.112225010000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.483657320000000, 0.791095050000000, 0.612225010000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.483657320000000, 0.708904950000000, 0.387774990000000 ] mass: 18.998403 reduced_to: 20 - symbol: Sr # 21 coordinates: [ 0.004589360000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.995410640000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.995410640000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 23 - 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symbol: F # 57 coordinates: [ 0.827885773333333, 0.791095050000000, 0.612225010000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 58 coordinates: [ 0.161219106666667, 0.708904950000000, 0.387774990000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.494552440000000, 0.708904950000000, 0.387774990000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 60 coordinates: [ 0.827885773333333, 0.708904950000000, 0.387774990000000 ] mass: 18.998403 reduced_to: 58 - symbol: Sr # 61 coordinates: [ 0.001529786666667, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.334863120000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.668196453333333, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 64 coordinates: [ 0.331803546666667, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 65 coordinates: [ 0.665136880000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 66 coordinates: [ 0.998470213333333, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 67 coordinates: [ 0.331803546666667, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 67 - symbol: Sr # 68 coordinates: [ 0.665136880000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 67 - symbol: Sr # 69 coordinates: [ 0.998470213333333, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 67 - symbol: Sr # 70 coordinates: [ 0.001529786666667, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 70 - symbol: Sr # 71 coordinates: [ 0.334863120000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 70 - symbol: Sr # 72 coordinates: [ 0.668196453333333, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 70 - symbol: Sb # 73 coordinates: [ 0.128462263333333, 0.057976420000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.461795596666667, 0.057976420000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.795128930000000, 0.057976420000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.128462263333333, 0.442023580000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 76 - symbol: Sb # 77 coordinates: [ 0.461795596666667, 0.442023580000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 76 - symbol: Sb # 78 coordinates: [ 0.795128930000000, 0.442023580000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 76 - symbol: Sb # 79 coordinates: [ 0.204871070000000, 0.557976420000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 80 coordinates: [ 0.538204403333333, 0.557976420000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 81 coordinates: [ 0.871537736666667, 0.557976420000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 82 coordinates: [ 0.204871070000000, 0.942023580000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 82 - symbol: Sb # 83 coordinates: [ 0.538204403333333, 0.942023580000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 82 - symbol: Sb # 84 coordinates: [ 0.871537736666667, 0.942023580000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 82born_effective_charge:- # 1 (F) - [ -1.218389430000000, -0.120211740000000, 0.610783060000000 ] - [ -0.313651420000000, -1.111478110000000, 0.448690360000000 ] - [ 0.654657190000000, 0.245436060000000, -1.488754100000000 ]- # 2 (F) - [ -1.218389430000000, 0.120211740000000, -0.610783060000000 ] - [ 0.313651420000000, -1.111478110000000, 0.448690360000000 ] - [ -0.654657190000000, 0.245436060000000, -1.488754100000000 ]- # 3 (F) - [ -1.218389430000000, 0.120211740000000, 0.610783060000000 ] - [ 0.313651420000000, -1.111478110000000, -0.448690360000000 ] - [ 0.654657190000000, -0.245436060000000, -1.488754100000000 ]- # 4 (F) - [ -1.218389430000000, -0.120211740000000, -0.610783060000000 ] - [ -0.313651420000000, -1.111478110000000, -0.448690360000000 ] - [ -0.654657190000000, -0.245436060000000, -1.488754100000000 ]- # 5 (F) - [ -1.218389430000000, -0.120211740000000, 0.610783060000000 ] - [ -0.313651420000000, -1.111478110000000, 0.448690360000000 ] - [ 0.654657190000000, 0.245436060000000, -1.488754100000000 ]- # 6 (F) - [ -1.218389430000000, 0.120211740000000, -0.610783060000000 ] - [ 0.313651420000000, -1.111478110000000, 0.448690360000000 ] - [ -0.654657190000000, 0.245436060000000, -1.488754100000000 ]- # 7 (F) - [ -1.218389430000000, 0.120211740000000, 0.610783060000000 ] - [ 0.313651420000000, -1.111478110000000, -0.448690360000000 ] - [ 0.654657190000000, -0.245436060000000, -1.488754100000000 ]- # 8 (F) - [ -1.218389430000000, -0.120211740000000, -0.610783060000000 ] - [ -0.313651420000000, -1.111478110000000, -0.448690360000000 ] - [ -0.654657190000000, -0.245436060000000, -1.488754100000000 ]- # 9 (F) - [ -1.242347790000000, 0.414250870000000, 0.000000000000000 ] - [ 0.397103750000000, -1.109822560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.877556600000000 ]- # 10 (F) - [ -1.242347790000000, -0.414250870000000, 0.000000000000000 ] - [ -0.397103750000000, -1.109822560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.877556600000000 ]- # 11 (F) - [ -1.242347790000000, -0.414250870000000, 0.000000000000000 ] - [ -0.397103750000000, -1.109822560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.877556600000000 ]- # 12 (F) - [ -1.242347790000000, 0.414250870000000, 0.000000000000000 ] - [ 0.397103750000000, -1.109822560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.877556600000000 ]- # 13 (F) - [ -1.100756880000000, 0.295549990000000, -0.309041530000000 ] - [ 0.163008210000000, -1.215649090000000, 0.636547420000000 ] - [ -0.200961340000000, 0.651594190000000, -1.493551390000000 ]- # 14 (F) - [ -1.100756880000000, -0.295549990000000, 0.309041530000000 ] - [ -0.163008210000000, -1.215649090000000, 0.636547420000000 ] - [ 0.200961340000000, 0.651594190000000, -1.493551390000000 ]- # 15 (F) - [ -1.100756880000000, -0.295549990000000, -0.309041530000000 ] - [ -0.163008210000000, -1.215649090000000, -0.636547420000000 ] - [ -0.200961340000000, -0.651594190000000, -1.493551390000000 ]- # 16 (F) - [ -1.100756880000000, 0.295549990000000, 0.309041530000000 ] - [ 0.163008210000000, -1.215649090000000, -0.636547420000000 ] - [ 0.200961340000000, -0.651594190000000, -1.493551390000000 ]- # 17 (F) - [ -1.100756880000000, 0.295549990000000, -0.309041530000000 ] - [ 0.163008210000000, -1.215649090000000, 0.636547420000000 ] - [ -0.200961340000000, 0.651594190000000, -1.493551390000000 ]- # 18 (F) - [ -1.100756880000000, -0.295549990000000, 0.309041530000000 ] - [ -0.163008210000000, -1.215649090000000, 0.636547420000000 ] - [ 0.200961340000000, 0.651594190000000, -1.493551390000000 ]- # 19 (F) - [ -1.100756880000000, -0.295549990000000, -0.309041530000000 ] - [ -0.163008210000000, -1.215649090000000, -0.636547420000000 ] - [ -0.200961340000000, -0.651594190000000, -1.493551390000000 ]- # 20 (F) - [ -1.100756880000000, 0.295549990000000, 0.309041530000000 ] - [ 0.163008210000000, -1.215649090000000, -0.636547420000000 ] - [ 0.200961340000000, -0.651594190000000, -1.493551390000000 ]- # 21 (Sr) - [ 2.477439140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.495845990000000, -0.069164670000000 ] - [ 0.000000000000000, -0.024213310000000, 2.916995940000000 ]- # 22 (Sr) - [ 2.477439140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.495845990000000, 0.069164670000000 ] - [ 0.000000000000000, 0.024213310000000, 2.916995940000000 ]- # 23 (Sr) - [ 2.477439140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.495845990000000, -0.069164670000000 ] - [ 0.000000000000000, -0.024213310000000, 2.916995940000000 ]- # 24 (Sr) - [ 2.477439140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.495845990000000, 0.069164670000000 ] - [ 0.000000000000000, 0.024213310000000, 2.916995940000000 ]- # 25 (Sb) - [ 3.403201270000000, 0.352591140000000, 0.000000000000000 ] - [ 0.454024000000000, 3.268230980000000, 0.000000000000000 ] - 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