# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/89baaa2c-36e2-4a62-acaa-68768c3b2563/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 Ba2H6Pt / Cmce (64) / materials id 643253](https://mdr.nims.go.jp/datasets/8141edd0-e9c3-42c2-8ff6-e994a6857d84) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.214408335000000, -2.914463290000000, 0.000000000000000 ] # a - [ 7.214408335000000, 2.914463290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.829656040000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.859229110000000, 0.859229110000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.359229110000000, 0.359229110000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.140770890000000, 0.140770890000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.640770890000000, 0.640770890000000, 0.000000000000000 ] mass: 137.327000 - symbol: H # 5 coordinates: [ 0.499915930000000, 0.000084070000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.000084070000000, 0.499915930000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.500084070000000, 0.999915930000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.999915930000000, 0.500084070000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.615404320000000, 0.615404320000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.115404320000000, 0.115404320000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.384595680000000, 0.384595680000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.884595680000000, 0.884595680000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.294585950000000, 0.705414050000000, 0.705294860000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.705414050000000, 0.294585950000000, 0.294705140000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.205414050000000, 0.794585950000000, 0.205294860000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.794585950000000, 0.205414050000000, 0.794705140000000 ] mass: 1.007940 - symbol: Pt # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 - symbol: Pt # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.069305752707994, -0.171558173923680, 0.000000000000000 ] # a* - [ 0.069305752707994, 0.171558173923680, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.171536706992408 ] # c*unit_cell: lattice: - [ 14.428816670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.828926580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.829656040000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.359229110000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.359229110000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.140770890000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.140770890000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.859229110000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - 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symbol: Pt # 33 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 34 - symbol: Pt # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 34supercell: lattice: - [ 14.428816670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.657853160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.659312079999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.359229110000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.359229110000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.359229110000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.359229110000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.359229110000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.359229110000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.359229110000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.359229110000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.140770890000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.140770890000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.140770890000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.140770890000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.140770890000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.140770890000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.140770890000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.140770890000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.859229110000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 18 coordinates: [ 0.859229110000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 19 coordinates: [ 0.859229110000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 20 coordinates: [ 0.859229110000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 21 coordinates: [ 0.859229110000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 22 coordinates: [ 0.859229110000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 23 coordinates: [ 0.859229110000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 24 coordinates: [ 0.859229110000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 25 coordinates: [ 0.640770890000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 26 coordinates: [ 0.640770890000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 27 coordinates: [ 0.640770890000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 28 coordinates: [ 0.640770890000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 29 coordinates: [ 0.640770890000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 30 coordinates: [ 0.640770890000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 13 - 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