# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/266ff37a-bbd9-4828-b465-06f36863b222/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 AlF3 / R-3c (167) / materials id 468](https://mdr.nims.go.jp/datasets/f42b2f68-c733-46dc-a557-1cea07a4c091) ## 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: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.472475566666669, 1.427484433333332, 4.169997923333328 ] # a - [ -2.472475563333331, 1.427484433333332, 4.169997923333328 ] # b - [ -0.000000003333331, -2.854968866666668, 4.169997923333328 ] # c points: - symbol: F # 1 coordinates: [ 0.173260700000000, 0.749999990000000, 0.326739300000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.326739300000000, 0.173260690000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.250000000000000, 0.673260700000001, 0.826739300000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.673260700000000, 0.826739300000001, 0.250000000000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.826739300000000, 0.250000000000001, 0.673260700000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.750000000000000, 0.326739290000000, 0.173260700000000 ] mass: 18.998403 - symbol: Al # 7 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ 0.202226467706264, 0.116755505305538, 0.079936090967374 ] # a* - [ -0.202226467706264, 0.116755505777759, 0.079936090967374 ] # b* - [ 0.000000000000000, -0.233511011083297, 0.079936090967374 ] # c*unit_cell: lattice: - [ 4.944951130000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.472475560000000, 4.282453300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.509993769999999 ] # c points: - symbol: F # 1 coordinates: [ 0.089927370000000, 0.756594030000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.243405970000000, 0.333333330000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.423260700000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.423260700000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.576739300000000, 0.576739300000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.666666670000000, 0.910072630000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.756594030000000, 0.089927370000000, 0.416666670000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.910072630000000, 0.666666670000000, 0.416666670000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.666666670000000, 0.756594030000000, 0.583333330000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.089927370000000, 0.333333330000000, 0.583333330000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.243405970000000, 0.910072630000000, 0.583333330000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.333333330000000, 0.243405970000000, 0.416666670000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.423260700000000, 0.423260700000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.576739300000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.333333330000000, 0.089927370000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.756594030000000, 0.666666670000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.910072630000000, 0.243405970000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.576739300000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: Al # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 20supercell: lattice: - [ 9.889902260000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.944951120000000, 8.564906600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.509993769999999 ] # c points: - symbol: F # 1 coordinates: [ 0.044963685000000, 0.378297015000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.544963685000000, 0.378297015000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.044963685000000, 0.878297015000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.544963685000000, 0.878297015000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.121702985000000, 0.166666665000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.621702985000000, 0.166666665000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.121702985000000, 0.666666665000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.621702985000000, 0.666666665000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.211630350000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.211630350000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.000000000000000, 0.711630350000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.711630350000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.211630350000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.711630350000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.211630350000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 13 - 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symbol: F # 52 coordinates: [ 0.711630350000000, 0.711630350000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 53 coordinates: [ 0.288369650000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 54 coordinates: [ 0.788369650000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 55 coordinates: [ 0.288369650000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 56 coordinates: [ 0.788369650000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 57 coordinates: [ 0.166666665000000, 0.044963685000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 58 coordinates: [ 0.666666665000000, 0.044963685000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 59 coordinates: [ 0.166666665000000, 0.544963685000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 60 coordinates: [ 0.666666665000000, 0.544963685000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 61 coordinates: [ 0.378297015000000, 0.333333335000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 62 coordinates: [ 0.878297015000000, 0.333333335000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 63 coordinates: [ 0.378297015000000, 0.833333335000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 64 coordinates: [ 0.878297015000000, 0.833333335000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 65 coordinates: [ 0.455036315000000, 0.121702985000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 66 coordinates: [ 0.955036315000000, 0.121702985000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 67 coordinates: [ 0.455036315000000, 0.621702985000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 68 coordinates: [ 0.955036315000000, 0.621702985000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 69 coordinates: [ 0.000000000000000, 0.288369650000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 70 coordinates: [ 0.500000000000000, 0.288369650000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 71 coordinates: [ 0.000000000000000, 0.788369650000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 72 coordinates: [ 0.500000000000000, 0.788369650000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: Al # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 77born_effective_charge:- # 1 (F) - [ -1.112599260000000, 0.230738500000000, -0.352081930000000 ] - [ 0.230738500000000, -0.846165390000000, 0.203274600000000 ] - [ -0.352444120000000, 0.203483710000000, -0.988341660000000 ]- # 2 (F) - [ -0.712948454868884, 0.000000000339867, -0.000000002227065 ] - [ -0.000000000491267, -1.245816195131116, -0.406549195320459 ] - [ -0.000000002433687, -0.406967416607727, -0.988341660000000 ]- # 3 (F) - [ -1.112599260131115, -0.230738500026396, 0.352081932227065 ] - [ -0.230738499822205, -0.846165389868884, 0.203274595320459 ] - [ 0.352444122433687, 0.203483706607727, -0.988341660000000 ]- # 4 (F) - [ -0.712948454868884, 0.000000000339867, -0.000000002227065 ] - [ -0.000000000491267, -1.245816195131116, -0.406549195320459 ] - [ -0.000000002433687, -0.406967416607727, -0.988341660000000 ]- # 5 (F) - [ -1.112599260000000, 0.230738500000000, -0.352081930000000 ] - [ 0.230738500000000, -0.846165390000000, 0.203274600000000 ] - [ -0.352444120000000, 0.203483710000000, -0.988341660000000 ]- # 6 (F) - 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[ 0.0013046500000000, -0.0020851800000000, 0.0002875900000000 ] - [ -0.0004923700000000, 0.0008792800000000, -0.0005800400000000 ] - [ 0.0084716700000000, -0.0154303900000000, -0.0024893000000000 ] - [ 0.0009630600000000, 0.0016822800000000, 0.0000861300000000 ] - [ -0.0007011600000000, -0.0100628000000000, -0.0021101000000000 ] - [ 0.0011002000000000, 0.0011466000000000, -0.0000217300000000 ] - [ -0.0042373400000000, -0.0036513900000000, 0.0057929200000000 ] - [ 0.0013256300000000, 0.0003204000000000, -0.0005780600000000 ] - [ 0.0002534400000000, -0.0006177900000000, -0.0006884000000000 ] - [ 0.0005516300000000, 0.0009575400000000, -0.0000547100000000 ] - [ 0.0004154800000000, -0.0008488700000000, -0.0001448800000000 ] - [ -0.0004912600000000, 0.0001872800000000, -0.0000958400000000 ] - [ 0.0016803100000000, 0.0070943900000000, 0.0101553100000000 ] - [ 0.0010518900000000, -0.0006672100000000, -0.0013741600000000 ] - [ 0.0026669700000000, -0.0014505900000000, 0.0025862000000000 ] - [ -0.0003253800000000, 0.0016654700000000, -0.0027732800000000 ] - 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