# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6220d25a-909b-4aa2-bca8-4b2563774f5c/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 RbCaAs / P4/nmm (129) / materials id 9845](https://mdr.nims.go.jp/datasets/d2fcc3fd-e652-42a8-9c42-aaa89b2ef62b) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.102877300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.102877300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.858352740000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: As # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.185379080000000 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.814620920000000 ] mass: 74.921600 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.372351030000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.627648970000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.195967870910790, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.195967870910790, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.127253132187599 ] # c*unit_cell: lattice: - [ 5.102877300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.102877300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.858352740000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.185379080000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.814620920000000 ] mass: 74.921600 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.372351030000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.627648970000000 ] mass: 85.467800 reduced_to: 6supercell: lattice: - [ 15.308631900000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.308631900000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.716705480000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 19 - 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symbol: Rb # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.313824485000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.813824485000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.813824485000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.813824485000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.813824485000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.813824485000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.813824485000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.813824485000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.813824485000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.813824485000000 ] mass: 85.467800 reduced_to: 91born_effective_charge:- # 1 (Ca) - [ 1.819825730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.819825730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.770871780000000 ]- # 2 (Ca) - [ 1.819825730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.819825730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.770871780000000 ]- # 3 (As) - [ -2.879686880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.879686880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.183365580000000 ]- # 4 (As) - [ -2.879686880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.879686880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.183365580000000 ]- # 5 (Rb) - [ 1.059861150000000, 0.000000000000000, 0.000000000000000 ] - 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