# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1768186-35fd-4148-8b60-8af66c6a7333/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 CsCaH3 / Pm-3m (221) / materials id 644203](https://mdr.nims.go.jp/datasets/7474509b-c308-4857-9e17-2904d9fdd57c) ## 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: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.513035499999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.513035499999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.513035499999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: H # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.221580353179141, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.221580353179141, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.221580353179141 ] # c*unit_cell: lattice: - [ 4.513035500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.513035500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.513035500000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5supercell: lattice: - [ 13.539106499999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.539106499999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.539106499999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Ca # 28 coordinates: [ 0.166666666666667, 0.166666666666667, 0.166666666666667 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 29 coordinates: [ 0.500000000000000, 0.166666666666667, 0.166666666666667 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 30 coordinates: [ 0.833333333333333, 0.166666666666667, 0.166666666666667 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 31 coordinates: [ 0.166666666666667, 0.500000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 33 coordinates: [ 0.833333333333333, 0.500000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 34 coordinates: [ 0.166666666666667, 0.833333333333333, 0.166666666666667 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 35 coordinates: [ 0.500000000000000, 0.833333333333333, 0.166666666666667 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 36 coordinates: [ 0.833333333333333, 0.833333333333333, 0.166666666666667 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 37 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 38 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 39 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 40 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 42 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 43 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 44 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 45 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 46 coordinates: [ 0.166666666666667, 0.166666666666667, 0.833333333333333 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 47 coordinates: [ 0.500000000000000, 0.166666666666667, 0.833333333333333 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 48 coordinates: [ 0.833333333333333, 0.166666666666667, 0.833333333333333 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 49 coordinates: [ 0.166666666666667, 0.500000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 51 coordinates: [ 0.833333333333333, 0.500000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 52 coordinates: [ 0.166666666666667, 0.833333333333333, 0.833333333333333 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 53 coordinates: [ 0.500000000000000, 0.833333333333333, 0.833333333333333 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 54 coordinates: [ 0.833333333333333, 0.833333333333333, 0.833333333333333 ] mass: 40.078000 reduced_to: 28 - symbol: H # 55 coordinates: [ 0.166666666666667, 0.000000000000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 55 - 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symbol: H # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.333333333333333 ] mass: 1.007940 reduced_to: 109 - symbol: H # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.333333333333333 ] mass: 1.007940 reduced_to: 109 - symbol: H # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 1.007940 reduced_to: 109 - symbol: H # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.333333333333333 ] mass: 1.007940 reduced_to: 109 - symbol: H # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.333333333333333 ] mass: 1.007940 reduced_to: 109 - symbol: H # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.333333333333333 ] mass: 1.007940 reduced_to: 109 - symbol: H # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.333333333333333 ] mass: 1.007940 reduced_to: 109 - symbol: H # 127 coordinates: [ 0.166666666666667, 0.166666666666667, 0.666666666666667 ] mass: 1.007940 reduced_to: 109 - symbol: H # 128 coordinates: [ 0.500000000000000, 0.166666666666667, 0.666666666666667 ] mass: 1.007940 reduced_to: 109 - symbol: H # 129 coordinates: [ 0.833333333333333, 0.166666666666667, 0.666666666666667 ] mass: 1.007940 reduced_to: 109 - symbol: H # 130 coordinates: [ 0.166666666666667, 0.500000000000000, 0.666666666666667 ] mass: 1.007940 reduced_to: 109 - symbol: H # 131 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 1.007940 reduced_to: 109 - symbol: H # 132 coordinates: [ 0.833333333333333, 0.500000000000000, 0.666666666666667 ] mass: 1.007940 reduced_to: 109 - symbol: H # 133 coordinates: [ 0.166666666666667, 0.833333333333333, 0.666666666666667 ] mass: 1.007940 reduced_to: 109 - symbol: H # 134 coordinates: [ 0.500000000000000, 0.833333333333333, 0.666666666666667 ] mass: 1.007940 reduced_to: 109 - symbol: H # 135 coordinates: [ 0.833333333333333, 0.833333333333333, 0.666666666666667 ] mass: 1.007940 reduced_to: 109born_effective_charge:- # 1 (Cs) - [ 1.101641840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.101641840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.101641840000000 ]- # 2 (Ca) - [ 1.927085070000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.927085070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.927085070000000 ]- # 3 (H) - [ -0.957285520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.114155880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.957285520000000 ]- # 4 (H) - [ -1.114155880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.957285520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.957285520000000 ]- # 5 (H) - [ -0.957285520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.957285520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.114155880000000 ]dielectric_constant: - [ 3.736264380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.736264380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.736264380000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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