# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb2ec268-586a-4c9d-8cf5-e8c58cb7a406/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 Ti2Cu(PO4)3 / R-3c (167) / materials id 772797](https://mdr.nims.go.jp/datasets/5530f2fe-6532-487d-b194-eee43bfe41ef) ## 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: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"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: - 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symbol: P # 9 coordinates: [ 0.538877500000000, 0.250000000000001, 0.961122500000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.461122490000000, 0.750000000000000, 0.038877500000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.038877500000000, 0.461122490000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.750000000000000, 0.038877500000000, 0.461122490000000 ] mass: 30.973762 - symbol: O # 13 coordinates: [ 0.688388030000000, 0.876392200000001, 0.503268190000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.503268190000000, 0.688388030000001, 0.876392200000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.085944640000000, 0.944645840000001, 0.732272440000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.876392200000000, 0.503268190000001, 0.688388030000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.188388030000000, 0.003268190000003, 0.376392200000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.414055360000000, 0.767727560000001, 0.555354160000000 ] mass: 15.999400 - 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symbol: Ti # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.360332800000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.139667200000000 ] mass: 47.867000 reduced_to: 4 - symbol: Ti # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.193666140000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.973000530000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.693666140000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.473000530000000 ] mass: 47.867000 reduced_to: 4 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 13 - 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symbol: O # 106 coordinates: [ 0.168343000000000, 0.477984800000000, 0.745712360000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 107 coordinates: [ 0.852747950000000, 0.520376060000000, 0.643983860000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 108 coordinates: [ 0.667628110000000, 0.147252050000000, 0.643983860000000 ] mass: 15.999400 reduced_to: 60supercell: lattice: - [ 8.589060820000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.294530410000000, 7.438344860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.713484619999999 ] # c points: - symbol: Ti # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.526999470000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.306333860000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.026999470000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.806333860000000 ] mass: 47.867000 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.860332800000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.639667200000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.360332800000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.139667200000000 ] mass: 47.867000 reduced_to: 4 - symbol: Ti # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.193666140000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.973000530000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.693666140000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.473000530000000 ] mass: 47.867000 reduced_to: 4 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 13 - 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