# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/acb25150-1b6a-4bb9-9717-b7ba7ac354a6/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 BaSnF6 / R-3 (148) / materials id 8290](https://mdr.nims.go.jp/datasets/0b84423a-b2e8-480c-8558-1eea5ac655ac) ## 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-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.712558186666670, 2.143446466666664, 2.457867359999998 ] # a - [ -3.712558183333329, 2.143446466666664, 2.457867359999998 ] # b - [ -0.000000003333329, -4.286892933333335, 2.457867359999998 ] # c points: - symbol: F # 1 coordinates: [ 0.432017680000000, 0.832897990000001, 0.738422990000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.832898000000000, 0.738422980000001, 0.432017680000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.261577010000000, 0.567982320000003, 0.167102000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.167102000000000, 0.261577010000003, 0.567982320000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.567982320000000, 0.167102000000003, 0.261577010000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.738422990000000, 0.432017670000001, 0.832898000000000 ] mass: 18.998403 - symbol: Sn # 7 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 118.710000 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.000000010000002, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.134678023908196, 0.077756393282540, 0.135618926699663 ] # a* - [ -0.134678023908196, 0.077756393491981, 0.135618926699663 ] # b* - [ 0.000000000000000, -0.155512786774521, 0.135618926699663 ] # c*unit_cell: lattice: - [ 7.425116370000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.712558180000000, 6.430339400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.373602080000000 ] # c points: - symbol: F # 1 coordinates: [ 0.097571460000000, 0.596023230000000, 0.334446220000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.498451780000000, 0.902428540000000, 0.334446220000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.262689900000000, 0.831785110000000, 0.998887110000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.168214890000000, 0.430904790000000, 0.998887110000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.569095210000000, 0.737310100000000, 0.998887110000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.403976770000000, 0.501548220000000, 0.334446220000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.764238130000000, 0.929356570000000, 0.667779550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.165118440000000, 0.235761870000000, 0.667779550000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.929356570000000, 0.165118440000000, 0.332220450000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.834881560000000, 0.764238130000000, 0.332220450000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.235761870000000, 0.070643430000000, 0.332220450000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.070643430000000, 0.834881560000000, 0.667779550000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.430904790000000, 0.262689900000000, 0.001112890000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.831785110000000, 0.569095210000000, 0.001112890000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.596023230000000, 0.498451780000000, 0.665553780000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.501548220000000, 0.097571460000000, 0.665553780000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.902428540000000, 0.403976770000000, 0.665553780000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.737310100000000, 0.168214890000000, 0.001112890000000 ] mass: 18.998403 reduced_to: 6 - symbol: Sn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 118.710000 reduced_to: 19 - symbol: Ba # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 137.327000 reduced_to: 22supercell: lattice: - [ 7.425116370000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.712558180000000, 6.430339400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.747204160000001 ] # c points: - symbol: F # 1 coordinates: [ 0.097571460000000, 0.596023230000000, 0.167223110000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.097571460000000, 0.596023230000000, 0.667223110000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.498451780000000, 0.902428540000000, 0.167223110000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.498451780000000, 0.902428540000000, 0.667223110000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 5 coordinates: [ 0.262689900000000, 0.831785110000000, 0.499443555000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.262689900000000, 0.831785110000000, 0.999443555000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.168214890000000, 0.430904790000000, 0.499443555000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.168214890000000, 0.430904790000000, 0.999443555000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 9 coordinates: [ 0.569095210000000, 0.737310100000000, 0.499443555000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.569095210000000, 0.737310100000000, 0.999443555000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.403976770000000, 0.501548220000000, 0.167223110000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.403976770000000, 0.501548220000000, 0.667223110000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 13 coordinates: [ 0.764238130000000, 0.929356570000000, 0.333889775000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.764238130000000, 0.929356570000000, 0.833889775000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 15 coordinates: [ 0.165118440000000, 0.235761870000000, 0.333889775000000 ] mass: 18.998403 reduced_to: 3 - 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symbol: F # 34 coordinates: [ 0.902428540000000, 0.403976770000000, 0.832776890000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 35 coordinates: [ 0.737310100000000, 0.168214890000000, 0.000556445000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 36 coordinates: [ 0.737310100000000, 0.168214890000000, 0.500556445000000 ] mass: 18.998403 reduced_to: 11 - symbol: Sn # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083333335000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583333335000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416666665000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916666665000000 ] mass: 118.710000 reduced_to: 37 - 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