# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e9bee349-3088-46f9-86d8-08259b73b4e6/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 CaEr15Si8Se11ClO28 / Cm (8) / materials id 720985](https://mdr.nims.go.jp/datasets/8063ba12-9164-43c9-8573-f07505b75c13) ## 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: "Cm" number: 8 Hall_symbol: "C -2y"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: - [ 8.957847740000000, -5.856822270000000, 0.007406410000000 ] # a - [ 8.957847740000000, 5.856822270000000, 0.007406410000000 ] # b - [ -7.572317340000000, 0.000000000000000, 8.895249410000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.668527010000000, 0.668527010000000, 0.174125140000000 ] mass: 40.078000 - symbol: Er # 2 coordinates: [ 0.815344380000000, 0.343077280000000, 0.326180710000000 ] mass: 167.259000 - symbol: Er # 3 coordinates: [ 0.053274540000000, 0.699005220000000, 0.305137360000000 ] mass: 167.259000 - symbol: Er # 4 coordinates: [ 0.671084710000000, 0.671084710000000, 0.653819990000000 ] mass: 167.259000 - symbol: Er # 5 coordinates: [ 0.955004660000000, 0.300371240000000, 0.047269780000000 ] mass: 167.259000 - symbol: Er # 6 coordinates: [ 0.297518050000000, 0.948233050000000, 0.697725930000000 ] mass: 167.259000 - symbol: Er # 7 coordinates: [ 0.343077280000000, 0.815344380000000, 0.326180710000000 ] mass: 167.259000 - symbol: Er # 8 coordinates: [ 0.698797800000000, 0.048098720000000, 0.947886930000000 ] mass: 167.259000 - symbol: Er # 9 coordinates: [ 0.335126210000000, 0.335126210000000, 0.835384460000000 ] mass: 167.259000 - symbol: Er # 10 coordinates: [ 0.300371240000000, 0.955004660000000, 0.047269780000000 ] mass: 167.259000 - symbol: Er # 11 coordinates: [ 0.655274410000000, 0.181637250000000, 0.671692630000000 ] mass: 167.259000 - symbol: Er # 12 coordinates: [ 0.048098720000000, 0.698797800000000, 0.947886930000000 ] mass: 167.259000 - symbol: Er # 13 coordinates: [ 0.699005220000000, 0.053274540000000, 0.305137360000000 ] mass: 167.259000 - symbol: Er # 14 coordinates: [ 0.328116480000000, 0.328116480000000, 0.349253010000000 ] mass: 167.259000 - symbol: Er # 15 coordinates: [ 0.948233050000000, 0.297518050000000, 0.697725930000000 ] mass: 167.259000 - symbol: Er # 16 coordinates: [ 0.181637250000000, 0.655274410000000, 0.671692630000000 ] mass: 167.259000 - symbol: Si # 17 coordinates: [ 0.464734950000000, 0.214252110000000, 0.087804850000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.214252110000000, 0.464734950000000, 0.087804850000000 ] mass: 28.085500 - 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