# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/462584a4-20bf-4422-824f-24624b08218d/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 BaCdGaF7 / C2/c (15) / materials id 621924](https://mdr.nims.go.jp/datasets/78694a7a-1e53-405f-9628-06b7bfd8a74e) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.937526950000000, -2.676977410000000, 0.003064820000000 ] # a - [ 6.937526950000000, 2.676977410000000, 0.003064820000000 ] # b - [ -0.411582920000000, 0.000000000000000, 14.988642140000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.154510100000000, 0.228434340000000, 0.625105610000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.771565660000000, 0.845489900000000, 0.874894390000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.228434340000000, 0.154510100000000, 0.125105610000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.845489900000000, 0.771565660000000, 0.374894390000000 ] mass: 137.327000 - symbol: Cd # 5 coordinates: [ 0.454828320000000, 0.545171680000000, 0.750000000000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.545171680000000, 0.454828320000000, 0.250000000000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Ga # 9 coordinates: [ 0.889191880000000, 0.865107620000000, 0.625107880000000 ] mass: 69.723000 - symbol: Ga # 10 coordinates: [ 0.110808120000000, 0.134892380000000, 0.374892120000000 ] mass: 69.723000 - symbol: Ga # 11 coordinates: [ 0.865107620000000, 0.889191880000000, 0.125107880000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.134892380000000, 0.110808120000000, 0.874892120000000 ] mass: 69.723000 - symbol: F # 13 coordinates: [ 0.877266940000000, 0.113056140000000, 0.348346740000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.614562400000000, 0.064519680000000, 0.222939750000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.166482630000000, 0.557483410000000, 0.548491540000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.385437600000000, 0.935480320000000, 0.777060250000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.796370150000000, 0.695939950000000, 0.097603650000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.932211230000000, 0.250021970000000, 0.981181140000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.142340520000000, 0.611286460000000, 0.202325560000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.857659480000000, 0.388713540000000, 0.797674440000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.935480320000000, 0.385437600000000, 0.277060250000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.442516590000000, 0.833517370000000, 0.951508460000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.329620480000000, 0.551175040000000, 0.371549260000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.749978030000000, 0.067788770000000, 0.518818860000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.250021970000000, 0.932211230000000, 0.481181140000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.670379520000000, 0.448824960000000, 0.628450740000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.122733060000000, 0.886943860000000, 0.651653260000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.304060050000000, 0.203629850000000, 0.402396350000000 ] mass: 18.998403 - 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symbol: Ba # 3 coordinates: [ 0.191472220000000, 0.963037880000000, 0.125105610000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.308527780000000, 0.463037880000000, 0.374894390000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.691472220000000, 0.536962120000000, 0.625105610000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.808527780000000, 0.036962120000000, 0.874894390000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 7 coordinates: [ 0.691472220000000, 0.463037880000000, 0.125105610000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 8 coordinates: [ 0.808527780000000, 0.963037880000000, 0.374894390000000 ] mass: 137.327000 reduced_to: 4 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.545171680000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.454828320000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.500000000000000, 0.045171680000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 14 coordinates: [ 0.500000000000000, 0.954828320000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 12 - symbol: Ga # 17 coordinates: [ 0.377149750000000, 0.487957870000000, 0.625107880000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.122850250000000, 0.012042130000000, 0.374892120000000 ] mass: 69.723000 reduced_to: 18 - symbol: Ga # 19 coordinates: [ 0.377149750000000, 0.512042130000000, 0.125107880000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.122850250000000, 0.987957870000000, 0.874892120000000 ] mass: 69.723000 reduced_to: 20 - symbol: Ga # 21 coordinates: [ 0.877149750000000, 0.987957870000000, 0.625107880000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 22 coordinates: [ 0.622850250000000, 0.512042130000000, 0.374892120000000 ] mass: 69.723000 reduced_to: 18 - symbol: Ga # 23 coordinates: [ 0.877149750000000, 0.012042130000000, 0.125107880000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 24 coordinates: [ 0.622850250000000, 0.487957870000000, 0.874892120000000 ] mass: 69.723000 reduced_to: 20 - symbol: F # 25 coordinates: [ 0.495161540000000, 0.617894600000000, 0.348346740000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.339541040000000, 0.724978640000000, 0.222939750000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.361983020000000, 0.195500390000000, 0.548491540000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.160458960000000, 0.775021360000000, 0.777060250000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.246155050000000, 0.449784900000000, 0.097603650000000 ] mass: 18.998403 reduced_to: 29 - 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