# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/021b1f9b-b7fd-4e67-8dd3-d1ff7a46d7e8/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 Si(CuP2)4 / I4_1/a (88) / materials id 28995](https://mdr.nims.go.jp/datasets/fef35a46-bf0e-4133-98c1-493b128c9a16) ## 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: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: P # 9 coordinates: [ 0.415535630000000, 0.885632930000000, 0.295349560000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.870186070000000, 0.665535630000000, 0.029902700000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.922365740000000, 0.041076070000000, 0.423345090000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.249020650000000, 0.172365740000000, 0.381289670000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.791076070000000, 0.867730980000000, 0.618710330000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.617730980000000, 0.499020650000000, 0.576654910000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.827634260000000, 0.208923930000000, 0.076654910000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.500979350000000, 0.077634260000000, 0.118710330000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.958923930000000, 0.382269020000000, 0.881289670000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.132269020000000, 0.750979350000000, 0.923345090000000 ] mass: 30.973762 - symbol: Cu # 19 coordinates: [ 0.636350940000000, 0.425413070000000, 0.194921090000000 ] mass: 63.546000 - symbol: Cu # 20 coordinates: [ 0.191429850000000, 0.886350940000000, 0.710937870000000 ] mass: 63.546000 - symbol: Cu # 21 coordinates: [ 0.175413070000000, 0.480491980000000, 0.289062130000000 ] mass: 63.546000 - symbol: Cu # 22 coordinates: [ 0.230491980000000, 0.441429850000000, 0.805078910000000 ] mass: 63.546000 - symbol: Cu # 23 coordinates: [ 0.113649060000000, 0.824586930000000, 0.305078910000000 ] mass: 63.546000 - symbol: Cu # 24 coordinates: [ 0.558570150000000, 0.363649060000000, 0.789062130000000 ] mass: 63.546000 - symbol: Cu # 25 coordinates: [ 0.574586930000000, 0.769508020000000, 0.210937870000000 ] mass: 63.546000 - symbol: Cu # 26 coordinates: [ 0.519508020000000, 0.808570150000000, 0.694921090000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ -0.000000000068878, 0.082992771182733, 0.176143227807846 ] # a* - [ 0.082992771182733, 0.000000000068878, 0.176143227807846 ] # b* - 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symbol: P # 34 coordinates: [ 0.347682620000000, 0.771027710000000, 0.729951640000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 35 coordinates: [ 0.152317380000000, 0.728972290000000, 0.229951640000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 36 coordinates: [ 0.271027710000000, 0.652317380000000, 0.479951640000000 ] mass: 30.973762 reduced_to: 20 - symbol: Cu # 37 coordinates: [ 0.991991610000000, 0.202929480000000, 0.433421460000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.702929480000000, 0.008008390000000, 0.183421460000000 ] mass: 63.546000 reduced_to: 38 - symbol: Cu # 39 coordinates: [ 0.297070520000000, 0.991991610000000, 0.183421460000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 40 coordinates: [ 0.008008390000000, 0.797070520000000, 0.433421460000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 41 coordinates: [ 0.508008390000000, 0.797070520000000, 0.316578540000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.797070520000000, 0.991991610000000, 0.566578540000000 ] mass: 63.546000 reduced_to: 42 - symbol: Cu # 43 coordinates: [ 0.202929480000000, 0.008008390000000, 0.566578540000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.491991610000000, 0.202929480000000, 0.316578540000000 ] mass: 63.546000 reduced_to: 44 - symbol: Cu # 45 coordinates: [ 0.491991610000000, 0.702929480000000, 0.933421460000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 46 coordinates: [ 0.202929480000000, 0.508008390000000, 0.683421460000000 ] mass: 63.546000 reduced_to: 38 - symbol: Cu # 47 coordinates: [ 0.797070520000000, 0.491991610000000, 0.683421460000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 48 coordinates: [ 0.508008390000000, 0.297070520000000, 0.933421460000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 49 coordinates: [ 0.008008390000000, 0.297070520000000, 0.816578540000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 50 coordinates: [ 0.297070520000000, 0.491991610000000, 0.066578540000000 ] mass: 63.546000 reduced_to: 42 - symbol: Cu # 51 coordinates: [ 0.702929480000000, 0.508008390000000, 0.066578540000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 52 coordinates: [ 0.991991610000000, 0.702929480000000, 0.816578540000000 ] mass: 63.546000 reduced_to: 44supercell: lattice: - [ 12.049242189999999, 0.000000010000000, 0.000000000000000 ] # a - [ -0.000000010000000, 12.049242189999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.354396220000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - 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symbol: P # 70 coordinates: [ 0.152317380000000, 0.728972290000000, 0.614975820000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 71 coordinates: [ 0.271027710000000, 0.652317380000000, 0.239975820000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 72 coordinates: [ 0.271027710000000, 0.652317380000000, 0.739975820000000 ] mass: 30.973762 reduced_to: 39 - symbol: Cu # 73 coordinates: [ 0.991991610000000, 0.202929480000000, 0.216710730000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.991991610000000, 0.202929480000000, 0.716710730000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.702929480000000, 0.008008390000000, 0.091710730000000 ] mass: 63.546000 reduced_to: 75 - symbol: Cu # 76 coordinates: [ 0.702929480000000, 0.008008390000000, 0.591710730000000 ] mass: 63.546000 reduced_to: 75 - symbol: Cu # 77 coordinates: [ 0.297070520000000, 0.991991610000000, 0.091710730000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 78 coordinates: [ 0.297070520000000, 0.991991610000000, 0.591710730000000 ] mass: 63.546000 reduced_to: 77 - 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