# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/58c92bed-54a7-4f58-90f2-8959e32928c6/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 Rb2SnAs2 / Ibam (72) / materials id 8931](https://mdr.nims.go.jp/datasets/d34d5e6d-73fe-4874-a19e-904b533ad113) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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symbol: Sn # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.071147125140790, 0.144459107059862 ] # a* - [ 0.135082647129696, 0.000000000000000, 0.144459107059862 ] # b* - [ 0.135082647129696, 0.071147125140790, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.402875360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.055381690000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.922374230000000 ] # c points: - symbol: As # 1 coordinates: [ 0.819839720000000, 0.394924380000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.319839720000000, 0.105075620000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.680160280000000, 0.105075620000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 3 - 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symbol: Rb # 81 coordinates: [ 0.330238435000000, 0.644686740000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 82 coordinates: [ 0.830238435000000, 0.644686740000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 83 coordinates: [ 0.330238435000000, 0.644686740000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 84 coordinates: [ 0.830238435000000, 0.644686740000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 85 coordinates: [ 0.169761565000000, 0.644686740000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 86 coordinates: [ 0.669761565000000, 0.644686740000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 87 coordinates: [ 0.169761565000000, 0.644686740000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 88 coordinates: [ 0.669761565000000, 0.644686740000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 89 coordinates: [ 0.169761565000000, 0.644686740000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 90 coordinates: [ 0.669761565000000, 0.644686740000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 91 coordinates: [ 0.419761565000000, 0.855313260000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 67 - symbol: Rb # 92 coordinates: [ 0.919761565000000, 0.855313260000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 67 - symbol: Rb # 93 coordinates: [ 0.419761565000000, 0.855313260000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 67 - symbol: Rb # 94 coordinates: [ 0.919761565000000, 0.855313260000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 67 - symbol: Rb # 95 coordinates: [ 0.419761565000000, 0.855313260000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 67 - symbol: Rb # 96 coordinates: [ 0.919761565000000, 0.855313260000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 67 - symbol: Sn # 97 coordinates: [ 0.250000000000000, 0.000000000000000, 0.083333333333333 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 98 coordinates: [ 0.750000000000000, 0.000000000000000, 0.083333333333333 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 99 coordinates: [ 0.250000000000000, 0.000000000000000, 0.416666666666667 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 100 coordinates: [ 0.750000000000000, 0.000000000000000, 0.416666666666667 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 101 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 102 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 103 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 104 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.583333333333333 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.583333333333333 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 107 coordinates: [ 0.250000000000000, 0.000000000000000, 0.916666666666667 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 108 coordinates: [ 0.750000000000000, 0.000000000000000, 0.916666666666667 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 109 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 110 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.583333333333333 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.583333333333333 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 113 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916666666666667 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 114 coordinates: [ 0.500000000000000, 0.500000000000000, 0.916666666666667 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.083333333333333 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.083333333333333 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 117 coordinates: [ 0.000000000000000, 0.500000000000000, 0.416666666666667 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 118 coordinates: [ 0.500000000000000, 0.500000000000000, 0.416666666666667 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 103born_effective_charge:- # 1 (As) - [ -1.655759800000000, -0.478261530000000, 0.000000000000000 ] - [ -0.492595710000000, -1.651674940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.442749550000000 ]- # 2 (As) - [ -1.655759800000000, 0.478261530000000, -0.000000000000000 ] - [ 0.492595710000000, -1.651674940000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -3.442749550000000 ]- # 3 (As) - [ -1.655759800000000, -0.478261530000000, 0.000000000000000 ] - [ -0.492595710000000, -1.651674940000000, 0.000000000000000 ] - 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