# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/16e40deb-eeb9-4e7e-8226-7c93db6320ad/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 PrOF / R-3m (166) / materials id 769173](https://mdr.nims.go.jp/datasets/87293d24-33d6-4063-acd3-52a3b857de33) ## 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-3m" number: 166 Hall_symbol: "-R 3 2\""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: - [ 1.986343160000002, 1.146815759999999, 6.596453656666660 ] # a - [ -1.986343159999998, 1.146815759999999, 6.596453656666660 ] # b - [ 0.000000000000002, -2.293631520000001, 6.596453656666660 ] # c points: - symbol: Pr # 1 coordinates: [ 0.758044280000000, 0.758044290000001, 0.758044280000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.241955720000000, 0.241955710000002, 0.241955720000000 ] mass: 140.907650 - symbol: O # 3 coordinates: [ 0.878062830000000, 0.878062840000002, 0.878062830000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.121937170000000, 0.121937160000001, 0.121937170000000 ] mass: 15.999400 - symbol: F # 5 coordinates: [ 0.629896170000000, 0.629896170000002, 0.629896170000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.370103830000000, 0.370103830000001, 0.370103830000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.251718841974918, 0.145329940937214, 0.050532202708110 ] # a* - [ -0.251718841974918, 0.145329940937214, 0.050532202708110 ] # b* - [ -0.000000000000000, -0.290659881874429, 0.050532202708110 ] # c*unit_cell: lattice: - [ 3.972686320000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.986343160000000, 3.440447280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.789360970000001 ] # c points: - symbol: Pr # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.424710950000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.575289050000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.758044280000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.908622380000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.091377620000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.241955720000000 ] mass: 140.907650 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.544729500000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.455270500000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.878062840000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.788603830000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.211396170000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.121937160000000 ] mass: 15.999400 reduced_to: 8 - symbol: F # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.629896170000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.370103830000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.963229510000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.703437160000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.296562840000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.036770490000000 ] mass: 18.998403 reduced_to: 14supercell: lattice: - [ 7.945372640000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.972686320000000, 6.880894560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.789360970000001 ] # c points: - symbol: Pr # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.424710950000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.424710950000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.424710950000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.424710950000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.575289050000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.575289050000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.575289050000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.575289050000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.758044280000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.758044280000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.758044280000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.758044280000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.908622380000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.908622380000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.908622380000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.908622380000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.091377620000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.091377620000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.091377620000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.091377620000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.241955720000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.241955720000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.241955720000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.241955720000000 ] mass: 140.907650 reduced_to: 5 - symbol: O # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.544729500000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.544729500000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.544729500000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.544729500000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.455270500000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.455270500000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.455270500000000 ] mass: 15.999400 reduced_to: 29 - 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symbol: F # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.629896170000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.629896170000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.629896170000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.370103830000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.370103830000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.370103830000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.370103830000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.333333335000000, 0.166666665000000, 0.963229510000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 58 coordinates: [ 0.833333335000000, 0.166666665000000, 0.963229510000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 59 coordinates: [ 0.333333335000000, 0.666666665000000, 0.963229510000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 60 coordinates: [ 0.833333335000000, 0.666666665000000, 0.963229510000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.703437160000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.703437160000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.703437160000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.703437160000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.296562840000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.296562840000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.296562840000000 ] mass: 18.998403 reduced_to: 49 - 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