# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c547edbd-ebb2-4b40-9316-e71883fb1f45/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 Li2CrCl4 / C2/c (15) / materials id 29582](https://mdr.nims.go.jp/datasets/43576012-0637-4292-a23d-d2c78df39fcc) ## 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.846998415000000, -5.318537295000000, -0.283624250000000 ] # a - [ 4.846998415000000, 5.318537295000000, -0.283624250000000 ] # b - [ -4.955410620000000, 0.000000000000000, 5.158172450000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.115008630000000, 0.884991370000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.884991370000000, 0.115008630000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Cl # 5 coordinates: [ 0.283853360000000, 0.226103120000000, 0.505610010000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.745907800000000, 0.256270860000000, 0.514136240000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.743729140000000, 0.254092200000000, 0.985863760000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.254092200000000, 0.743729140000000, 0.485863760000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.256270860000000, 0.745907800000000, 0.014136240000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.716146640000000, 0.773896880000000, 0.494389990000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.226103120000000, 0.283853360000000, 0.005610010000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.773896880000000, 0.716146640000000, 0.994389990000000 ] mass: 35.453000 - symbol: Cr # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 51.996100 - symbol: Cr # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 51.996100 reciprocal_lattice: # without 2pi - [ 0.109301010874192, -0.094010810165805, 0.105004513771676 ] # a* - [ 0.109301010874192, 0.094010810165805, 0.105004513771676 ] # b* - [ 0.012019922766806, 0.000000000000000, 0.205414546179086 ] # c*unit_cell: lattice: - [ 9.693996830000000, 0.000000000000000, -0.567248500000000 ] # a - [ 0.000000000000000, 10.637074589999999, 0.000000000000000 ] # b - [ -4.955410620000000, 0.000000000000000, 5.158172450000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.884991370000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.115008630000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.384991370000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.615008630000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - 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symbol: Cr # 27 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 51.996100 reduced_to: 25 - symbol: Cr # 28 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 51.996100 reduced_to: 26supercell: lattice: - [ 9.693996830000000, 0.000000000000000, -0.567248500000000 ] # a - [ 0.000000000000000, 21.274149179999998, 0.000000000000000 ] # b - [ -9.910821240000001, 0.000000000000000, 10.316344900000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.442495685000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.942495685000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.442495685000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.942495685000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.057504315000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - 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