# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e74e0aa0-644f-4224-8b99-709da862c568/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 Rb2As2Pt / Cmcm (63) / materials id 13445](https://mdr.nims.go.jp/datasets/7690ba22-2456-4789-8455-eae4678f3da4) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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symbol: Pt # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.152336625150585, -0.068303363660412, 0.000000000000000 ] # a* - [ 0.152336625150585, 0.068303363660412, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.159950159530290 ] # c*unit_cell: lattice: - [ 6.564409570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.640567409999999, -0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.251947500000000 ] # c points: - symbol: As # 1 coordinates: [ 0.185724760000000, 0.104171250000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.685724760000000, 0.395828750000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.314275240000000, 0.395828750000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.814275240000000, 0.104171250000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.685724760000000, 0.604171250000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 6 coordinates: [ 0.185724760000000, 0.895828750000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 7 coordinates: [ 0.814275240000000, 0.895828750000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 8 coordinates: [ 0.314275240000000, 0.604171250000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 4 - symbol: Rb # 9 coordinates: [ 0.500000000000000, 0.294557180000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.000000000000000, 0.416238020000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 11 coordinates: [ 0.000000000000000, 0.205442820000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 12 coordinates: [ 0.500000000000000, 0.083761980000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 12 - symbol: Rb # 13 coordinates: [ 0.000000000000000, 0.794557180000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 14 coordinates: [ 0.500000000000000, 0.916238020000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 15 coordinates: [ 0.500000000000000, 0.705442820000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 16 coordinates: [ 0.000000000000000, 0.583761980000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 12 - symbol: Pt # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 18 - symbol: Pt # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 18supercell: lattice: - [ 13.128819139999999, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Rb # 90 coordinates: [ 0.750000000000000, 0.705442820000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 91 coordinates: [ 0.000000000000000, 0.583761980000000, 0.083333333333333 ] mass: 85.467800 reduced_to: 67 - symbol: Rb # 92 coordinates: [ 0.500000000000000, 0.583761980000000, 0.083333333333333 ] mass: 85.467800 reduced_to: 67 - symbol: Rb # 93 coordinates: [ 0.000000000000000, 0.583761980000000, 0.416666666666667 ] mass: 85.467800 reduced_to: 67 - symbol: Rb # 94 coordinates: [ 0.500000000000000, 0.583761980000000, 0.416666666666667 ] mass: 85.467800 reduced_to: 67 - symbol: Rb # 95 coordinates: [ 0.000000000000000, 0.583761980000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 67 - symbol: Rb # 96 coordinates: [ 0.500000000000000, 0.583761980000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 67 - symbol: Pt # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 99 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 100 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 104 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 107 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 108 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 109 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 110 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 113 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 114 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.166666666666667 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.166666666666667 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 117 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 118 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.833333333333333 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.833333333333333 ] mass: 195.084000 reduced_to: 103born_effective_charge:- # 1 (As) - [ -0.992655370000000, -0.792536040000000, 0.000000000000000 ] - [ -1.419315880000000, -0.970826960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.873209670000000 ]- # 2 (As) - [ -0.992655370000000, 0.792536040000000, 0.000000000000000 ] - [ 1.419315880000000, -0.970826960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.873209670000000 ]- # 3 (As) - [ -0.992655370000000, -0.792536040000000, 0.000000000000000 ] - [ -1.419315880000000, -0.970826960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.873209670000000 ]- # 4 (As) - [ -0.992655370000000, 0.792536040000000, 0.000000000000000 ] - [ 1.419315880000000, -0.970826960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.873209670000000 ]- # 5 (Rb) - [ 0.640545400000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.787984420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.462803680000000 ]- # 6 (Rb) - [ 1.629378960000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.858077300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.322447890000000 ]- # 7 (Rb) - [ 0.640545400000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.787984420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.462803680000000 ]- # 8 (Rb) - [ 1.629378960000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.858077300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.322447890000000 ]- # 9 (Pt) - 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