# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a0b2f45b-67e7-4dbf-a86f-2711836d7509/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 Ti5(PO5)4 / P2_12_12_1 (19) / materials id 559530](https://mdr.nims.go.jp/datasets/829b440e-deca-4f62-ae79-5e98ff53b8d9) ## 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: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.547456830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.844601760000000, 0.000000000000000 ] # b - 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symbol: Ti # 10 coordinates: [ 0.646883270000000, 0.117011230000000, 0.945318170000000 ] mass: 47.867000 - symbol: Ti # 11 coordinates: [ 0.097372990000000, 0.866789360000000, 0.829211000000000 ] mass: 47.867000 - symbol: Ti # 12 coordinates: [ 0.353116730000000, 0.617011230000000, 0.554681830000000 ] mass: 47.867000 - symbol: Ti # 13 coordinates: [ 0.391342740000000, 0.855215390000000, 0.678379770000000 ] mass: 47.867000 - symbol: Ti # 14 coordinates: [ 0.902627010000000, 0.366789360000000, 0.670789000000000 ] mass: 47.867000 - symbol: Ti # 15 coordinates: [ 0.852921160000000, 0.393562380000000, 0.205045550000000 ] mass: 47.867000 - symbol: Ti # 16 coordinates: [ 0.597372990000000, 0.633210640000000, 0.170789000000000 ] mass: 47.867000 - symbol: Ti # 17 coordinates: [ 0.876578080000000, 0.124097340000000, 0.557910070000000 ] mass: 47.867000 - symbol: Ti # 18 coordinates: [ 0.853116730000000, 0.882988770000000, 0.445318170000000 ] mass: 47.867000 - symbol: Ti # 19 coordinates: [ 0.352921160000000, 0.106437620000000, 0.794954450000000 ] mass: 47.867000 - 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[ 7.547456830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.844601760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.440636890000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.108657260000000, 0.144784610000000, 0.178379770000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.376578080000000, 0.375902660000000, 0.442089930000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 3 coordinates: [ 0.146883270000000, 0.382988770000000, 0.054681830000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.608657260000000, 0.355215390000000, 0.821620230000000 ] mass: 47.867000 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.891342740000000, 0.644784610000000, 0.321620230000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.123421920000000, 0.624097340000000, 0.942089930000000 ] mass: 47.867000 reduced_to: 6 - symbol: Ti # 7 coordinates: [ 0.647078840000000, 0.606437620000000, 0.705045550000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 8 coordinates: [ 0.623421920000000, 0.875902660000000, 0.057910070000000 ] mass: 47.867000 reduced_to: 8 - symbol: Ti # 9 coordinates: [ 0.402627010000000, 0.133210640000000, 0.329211000000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.646883270000000, 0.117011230000000, 0.945318170000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ti # 11 coordinates: [ 0.097372990000000, 0.866789360000000, 0.829211000000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 12 coordinates: [ 0.353116730000000, 0.617011230000000, 0.554681830000000 ] mass: 47.867000 reduced_to: 12 - symbol: Ti # 13 coordinates: [ 0.391342740000000, 0.855215390000000, 0.678379770000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 14 coordinates: [ 0.902627010000000, 0.366789360000000, 0.670789000000000 ] mass: 47.867000 reduced_to: 14 - symbol: Ti # 15 coordinates: [ 0.852921160000000, 0.393562380000000, 0.205045550000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 16 coordinates: [ 0.597372990000000, 0.633210640000000, 0.170789000000000 ] mass: 47.867000 reduced_to: 16 - symbol: Ti # 17 coordinates: [ 0.876578080000000, 0.124097340000000, 0.557910070000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.853116730000000, 0.882988770000000, 0.445318170000000 ] mass: 47.867000 reduced_to: 18 - symbol: Ti # 19 coordinates: [ 0.352921160000000, 0.106437620000000, 0.794954450000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.147078840000000, 0.893562380000000, 0.294954450000000 ] mass: 47.867000 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.978401920000000, 0.758703410000000, 0.120392960000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.234398800000000, 0.994962120000000, 0.500394560000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.478401920000000, 0.741296590000000, 0.879607040000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.765601200000000, 0.494962120000000, 0.999605440000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.521598080000000, 0.241296590000000, 0.620392960000000 ] mass: 30.973762 reduced_to: 25 - 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