# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e0f8fe6a-c691-4683-b111-01afab482be1/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 Na2TiSiO5 / Pmc2_1 (26) / materials id 555976](https://mdr.nims.go.jp/datasets/df75f08a-fc52-4d3c-99c1-9744510b0985) ## 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: "Pmc2_1" number: 26 Hall_symbol: "P 2c -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.169592760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.804732130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.859421110000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.251254110000000, 0.004862540000000, 0.502813040000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.005169710000000, 0.751596370000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.994830290000000, 0.251596370000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.405259320000000, 0.006328650000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.251254110000000, 0.995137460000000, 0.002813040000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.748745890000000, 0.995137460000000, 0.002813040000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.594740680000000, 0.506328650000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.748745890000000, 0.004862540000000, 0.502813040000000 ] mass: 22.989769 - symbol: Ti # 9 coordinates: [ 0.500000000000000, 0.534024630000000, 0.999008880000000 ] mass: 47.867000 - symbol: Ti # 10 coordinates: [ 0.000000000000000, 0.974377460000000, 0.785331910000000 ] mass: 47.867000 - symbol: Ti # 11 coordinates: [ 0.000000000000000, 0.025622540000000, 0.285331910000000 ] mass: 47.867000 - symbol: Ti # 12 coordinates: [ 0.500000000000000, 0.465975370000000, 0.499008880000000 ] mass: 47.867000 - symbol: Si # 13 coordinates: [ 0.749941580000000, 0.505511150000000, 0.749484510000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.250058420000000, 0.494488850000000, 0.249484510000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.250058420000000, 0.505511150000000, 0.749484510000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.749941580000000, 0.494488850000000, 0.249484510000000 ] mass: 28.085500 - symbol: O # 17 coordinates: [ 0.647207710000000, 0.640726550000000, 0.133807750000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.147226570000000, 0.248476630000000, 0.183391640000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.148641010000000, 0.740220780000000, 0.315792000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.824146670000000, 0.498189660000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.354080550000000, 0.649403390000000, 0.864556280000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.354080550000000, 0.350596610000000, 0.364556280000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.352792290000000, 0.640726550000000, 0.133807750000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.852773430000000, 0.248476630000000, 0.183391640000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.645919450000000, 0.649403390000000, 0.864556280000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.645919450000000, 0.350596610000000, 0.364556280000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.850347060000000, 0.948254070000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.851358990000000, 0.259779220000000, 0.815792000000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.647207710000000, 0.359273450000000, 0.633807750000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.148641010000000, 0.259779220000000, 0.815792000000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.147226570000000, 0.751523370000000, 0.683391640000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.851358990000000, 0.740220780000000, 0.315792000000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.149652940000000, 0.448254070000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.852773430000000, 0.751523370000000, 0.683391640000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.175853330000000, 0.998189660000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.352792290000000, 0.359273450000000, 0.633807750000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.109056097274270, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.208128148030596, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.101425833103502 ] # c*unit_cell: lattice: - [ 9.169592760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.804732130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.859421110000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.251254110000000, 0.004862540000000, 0.502813040000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.005169710000000, 0.751596370000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.994830290000000, 0.251596370000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.405259320000000, 0.006328650000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.251254110000000, 0.995137460000000, 0.002813040000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.748745890000000, 0.995137460000000, 0.002813040000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.594740680000000, 0.506328650000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.748745890000000, 0.004862540000000, 0.502813040000000 ] mass: 22.989769 reduced_to: 8 - symbol: Ti # 9 coordinates: [ 0.500000000000000, 0.534024630000000, 0.999008880000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.000000000000000, 0.974377460000000, 0.785331910000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ti # 11 coordinates: [ 0.000000000000000, 0.025622540000000, 0.285331910000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 12 coordinates: [ 0.500000000000000, 0.465975370000000, 0.499008880000000 ] mass: 47.867000 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.749941580000000, 0.505511150000000, 0.749484510000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.250058420000000, 0.494488850000000, 0.249484510000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.250058420000000, 0.505511150000000, 0.749484510000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.749941580000000, 0.494488850000000, 0.249484510000000 ] mass: 28.085500 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.647207710000000, 0.640726550000000, 0.133807750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.147226570000000, 0.248476630000000, 0.183391640000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.148641010000000, 0.740220780000000, 0.315792000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.824146670000000, 0.498189660000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.354080550000000, 0.649403390000000, 0.864556280000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.354080550000000, 0.350596610000000, 0.364556280000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.352792290000000, 0.640726550000000, 0.133807750000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.852773430000000, 0.248476630000000, 0.183391640000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.645919450000000, 0.649403390000000, 0.864556280000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.645919450000000, 0.350596610000000, 0.364556280000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.850347060000000, 0.948254070000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.851358990000000, 0.259779220000000, 0.815792000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.647207710000000, 0.359273450000000, 0.633807750000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.148641010000000, 0.259779220000000, 0.815792000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.147226570000000, 0.751523370000000, 0.683391640000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.851358990000000, 0.740220780000000, 0.315792000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.149652940000000, 0.448254070000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.852773430000000, 0.751523370000000, 0.683391640000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.175853330000000, 0.998189660000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.352792290000000, 0.359273450000000, 0.633807750000000 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 18.339185520000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.609464259999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.859421110000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.125627055000000, 0.002431270000000, 0.502813040000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.625627055000000, 0.002431270000000, 0.502813040000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.125627055000000, 0.502431270000000, 0.502813040000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.625627055000000, 0.502431270000000, 0.502813040000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.250000000000000, 0.002584855000000, 0.751596370000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.002584855000000, 0.751596370000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.250000000000000, 0.502584855000000, 0.751596370000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.502584855000000, 0.751596370000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.250000000000000, 0.497415145000000, 0.251596370000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.497415145000000, 0.251596370000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.250000000000000, 0.997415145000000, 0.251596370000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.750000000000000, 0.997415145000000, 0.251596370000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.202629660000000, 0.006328650000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.202629660000000, 0.006328650000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.702629660000000, 0.006328650000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.702629660000000, 0.006328650000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.125627055000000, 0.497568730000000, 0.002813040000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.625627055000000, 0.497568730000000, 0.002813040000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.125627055000000, 0.997568730000000, 0.002813040000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.625627055000000, 0.997568730000000, 0.002813040000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.374372945000000, 0.497568730000000, 0.002813040000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.874372945000000, 0.497568730000000, 0.002813040000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.374372945000000, 0.997568730000000, 0.002813040000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.874372945000000, 0.997568730000000, 0.002813040000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.297370340000000, 0.506328650000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.297370340000000, 0.506328650000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.797370340000000, 0.506328650000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.797370340000000, 0.506328650000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.374372945000000, 0.002431270000000, 0.502813040000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.874372945000000, 0.002431270000000, 0.502813040000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.374372945000000, 0.502431270000000, 0.502813040000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.874372945000000, 0.502431270000000, 0.502813040000000 ] mass: 22.989769 reduced_to: 29 - symbol: Ti # 33 coordinates: [ 0.250000000000000, 0.267012315000000, 0.999008880000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 34 coordinates: [ 0.750000000000000, 0.267012315000000, 0.999008880000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 35 coordinates: [ 0.250000000000000, 0.767012315000000, 0.999008880000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 36 coordinates: [ 0.750000000000000, 0.767012315000000, 0.999008880000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 37 coordinates: [ 0.000000000000000, 0.487188730000000, 0.785331910000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 38 coordinates: [ 0.500000000000000, 0.487188730000000, 0.785331910000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 39 coordinates: [ 0.000000000000000, 0.987188730000000, 0.785331910000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 40 coordinates: [ 0.500000000000000, 0.987188730000000, 0.785331910000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 41 coordinates: [ 0.000000000000000, 0.012811270000000, 0.285331910000000 ] mass: 47.867000 reduced_to: 41 - symbol: Ti # 42 coordinates: [ 0.500000000000000, 0.012811270000000, 0.285331910000000 ] mass: 47.867000 reduced_to: 41 - symbol: Ti # 43 coordinates: [ 0.000000000000000, 0.512811270000000, 0.285331910000000 ] mass: 47.867000 reduced_to: 41 - symbol: Ti # 44 coordinates: [ 0.500000000000000, 0.512811270000000, 0.285331910000000 ] mass: 47.867000 reduced_to: 41 - symbol: Ti # 45 coordinates: [ 0.250000000000000, 0.232987685000000, 0.499008880000000 ] mass: 47.867000 reduced_to: 45 - symbol: Ti # 46 coordinates: [ 0.750000000000000, 0.232987685000000, 0.499008880000000 ] mass: 47.867000 reduced_to: 45 - symbol: Ti # 47 coordinates: [ 0.250000000000000, 0.732987685000000, 0.499008880000000 ] mass: 47.867000 reduced_to: 45 - symbol: Ti # 48 coordinates: [ 0.750000000000000, 0.732987685000000, 0.499008880000000 ] mass: 47.867000 reduced_to: 45 - symbol: Si # 49 coordinates: [ 0.374970790000000, 0.252755575000000, 0.749484510000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.874970790000000, 0.252755575000000, 0.749484510000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.374970790000000, 0.752755575000000, 0.749484510000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 52 coordinates: [ 0.874970790000000, 0.752755575000000, 0.749484510000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 53 coordinates: [ 0.125029210000000, 0.247244425000000, 0.249484510000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.625029210000000, 0.247244425000000, 0.249484510000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 55 coordinates: [ 0.125029210000000, 0.747244425000000, 0.249484510000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 56 coordinates: [ 0.625029210000000, 0.747244425000000, 0.249484510000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 57 coordinates: [ 0.125029210000000, 0.252755575000000, 0.749484510000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.625029210000000, 0.252755575000000, 0.749484510000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.125029210000000, 0.752755575000000, 0.749484510000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 60 coordinates: [ 0.625029210000000, 0.752755575000000, 0.749484510000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 61 coordinates: [ 0.374970790000000, 0.247244425000000, 0.249484510000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.874970790000000, 0.247244425000000, 0.249484510000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.374970790000000, 0.747244425000000, 0.249484510000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 64 coordinates: [ 0.874970790000000, 0.747244425000000, 0.249484510000000 ] mass: 28.085500 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.323603855000000, 0.320363275000000, 0.133807750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.823603855000000, 0.320363275000000, 0.133807750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.323603855000000, 0.820363275000000, 0.133807750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.823603855000000, 0.820363275000000, 0.133807750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.073613285000000, 0.124238315000000, 0.183391640000000 ] mass: 15.999400 reduced_to: 69 - 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