# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2bdeb970-4ad8-4907-9236-7f996f4ce9f7/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 Ti3Cu2Sn(PO4)6 / R3 (146) / materials id 776125](https://mdr.nims.go.jp/datasets/23abdd83-3891-4620-90ab-6766ca82dd15) ## 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: "R3" number: 146 Hall_symbol: "R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.310030196666671, 2.488397129999997, 6.967372623333326 ] # a - [ -4.310030223333328, 2.488397059999997, 6.967372623333326 ] # b - [ 0.000000026666671, -4.976794190000002, 6.967372623333326 ] # c points: - symbol: Ti # 1 coordinates: [ 0.139771490000000, 0.139771480000001, 0.139771490000000 ] mass: 47.867000 - symbol: Ti # 2 coordinates: [ 0.358068700000000, 0.358068700000001, 0.358068700000000 ] mass: 47.867000 - symbol: Ti # 3 coordinates: [ 0.639965700000000, 0.639965700000002, 0.639965700000000 ] mass: 47.867000 - symbol: Cu # 4 coordinates: [ 0.006463790000000, 0.006463780000001, 0.006463790000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.498792170000000, 0.498792170000002, 0.498792170000000 ] mass: 63.546000 - symbol: Sn # 6 coordinates: [ 0.859672720000000, 0.859672730000002, 0.859672720000000 ] mass: 118.710000 - symbol: P # 7 coordinates: [ 0.042027160000000, 0.747712080000001, 0.457921700000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.959520240000000, 0.252625710000002, 0.536715480000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.252625680000000, 0.536715510000002, 0.959520240000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.536715480000000, 0.959520270000002, 0.252625680000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.457921700000000, 0.042027150000001, 0.747712090000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.747712090000000, 0.457921690000001, 0.042027160000000 ] mass: 30.973762 - symbol: O # 13 coordinates: [ 0.489194170000000, 0.118171260000002, 0.319898620000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.118171280000000, 0.319898600000002, 0.489194170000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.269869440000000, 0.051694680000001, 0.917447970000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.319898620000000, 0.489194150000002, 0.118171280000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.617496000000000, 0.018503350000001, 0.799139990000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.429156660000000, 0.235691830000001, 0.587347370000000 ] mass: 15.999400 - 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symbol: O # 29 coordinates: [ 0.413472860000000, 0.558819880000001, 0.764796570000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.088035520000000, 0.729983470000002, 0.953437930000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.558819870000000, 0.764796580000002, 0.413472860000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.376625220000000, 0.999888720000002, 0.190352670000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.689600170000000, 0.506061630000001, 0.876057120000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.729983450000000, 0.953437950000002, 0.088035520000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.876057120000000, 0.689600160000001, 0.506061640000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.506061640000000, 0.876057110000001, 0.689600170000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.116008467062644, 0.066977520809815, 0.047842041950938 ] # a* - [ -0.116008468150439, 0.066977519566622, 0.047842041950939 ] # b* - 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symbol: Ti # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.139771490000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.024735370000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.306632370000000 ] mass: 47.867000 reduced_to: 3 - symbol: Cu # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.339797120000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.498792170000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.673130450000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.832125510000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.006463780000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.165458840000000 ] mass: 63.546000 reduced_to: 11 - symbol: Sn # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.526339390000000 ] mass: 118.710000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.859672730000000 ] mass: 118.710000 reduced_to: 16 - symbol: Sn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.193006060000000 ] mass: 118.710000 reduced_to: 16 - symbol: P # 19 coordinates: [ 0.626140180000000, 0.957965280000000, 0.415886980000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.376566430000000, 0.046238330000000, 0.582953810000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.669671870000000, 0.623433570000000, 0.582953810000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.953761670000000, 0.330328130000000, 0.582953810000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.042034720000000, 0.668174890000000, 0.415886980000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.331825110000000, 0.373859820000000, 0.415886980000000 ] mass: 30.973762 reduced_to: 24 - 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symbol: O # 106 coordinates: [ 0.472831140000000, 0.169116790000000, 0.257152300000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 107 coordinates: [ 0.852150820000000, 0.517844670000000, 0.023906300000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 108 coordinates: [ 0.482155330000000, 0.334306130000000, 0.023906300000000 ] mass: 15.999400 reduced_to: 60supercell: lattice: - [ 8.620060420000000, 0.000000070000000, 0.000000000000000 ] # a - [ -4.310030250000000, 7.465191250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.902117870000001 ] # c points: - symbol: Ti # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.473104820000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.358068700000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.639965700000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.806438150000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.691402040000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.973299030000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.139771490000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.024735370000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.306632370000000 ] mass: 47.867000 reduced_to: 3 - symbol: Cu # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.339797120000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.498792170000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.673130450000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.832125510000000 ] mass: 63.546000 reduced_to: 11 - 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