# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/72b3ffe5-1b6a-4350-ad32-c726e5992cf0/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 Na2TiO3 / C2/c (15) / materials id 752423](https://mdr.nims.go.jp/datasets/08b8b20a-9566-42ec-85db-fde8044a8e93) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.654815940000000, -4.600139625000000, 0.000813615000000 ] # a - [ 2.654815940000000, 4.600139625000000, 0.000813615000000 ] # b - [ -1.836607880000000, 0.000000000000000, 10.758499700000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.316438090000000, 0.158307450000000, 0.499702830000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.914691390000000, 0.085308610000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.841692550000000, 0.683561910000000, 0.000297170000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.158307450000000, 0.316438090000000, 0.999702830000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.085308610000000, 0.914691390000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.683561910000000, 0.841692550000000, 0.500297170000000 ] mass: 22.989769 - symbol: Ti # 9 coordinates: [ 0.750499230000000, 0.249500770000000, 0.750000000000000 ] mass: 47.867000 - symbol: Ti # 10 coordinates: [ 0.581539410000000, 0.418460590000000, 0.250000000000000 ] mass: 47.867000 - symbol: Ti # 11 coordinates: [ 0.418460590000000, 0.581539410000000, 0.750000000000000 ] mass: 47.867000 - symbol: Ti # 12 coordinates: [ 0.249500770000000, 0.750499230000000, 0.250000000000000 ] mass: 47.867000 - symbol: O # 13 coordinates: [ 0.256403080000000, 0.051129220000000, 0.147205210000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.498483980000000, 0.326614820000000, 0.851442970000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.570301910000000, 0.120191810000000, 0.350923320000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.673385180000000, 0.501516020000000, 0.648557030000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.051129220000000, 0.256403080000000, 0.647205210000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.120191810000000, 0.570301910000000, 0.850923320000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.879808190000000, 0.429698090000000, 0.149076680000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.948870780000000, 0.743596920000000, 0.352794790000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.326614820000000, 0.498483980000000, 0.351442970000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.429698090000000, 0.879808190000000, 0.649076680000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.501516020000000, 0.673385180000000, 0.148557030000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.743596920000000, 0.948870780000000, 0.852794790000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.188327120893084, -0.108692353006568, 0.032149749862423 ] # a* - [ 0.188327120893084, 0.108692353006568, 0.032149749862423 ] # b* - [ -0.000028484598176, 0.000000000000000, 0.092944900575917 ] # c*unit_cell: lattice: - [ 5.309631880000000, 0.000000000000000, 0.001627230000000 ] # a - [ 0.000000000000000, 9.200279249999999, 0.000000000000000 ] # b - 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symbol: O # 49 coordinates: [ 0.076883075000000, 0.897363070000000, 0.147205210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.576883075000000, 0.897363070000000, 0.147205210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.206274700000000, 0.914065420000000, 0.851442970000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.706274700000000, 0.914065420000000, 0.851442970000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.172623430000000, 0.774944950000000, 0.350923320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.672623430000000, 0.774944950000000, 0.350923320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.293725300000000, 0.914065420000000, 0.648557030000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.793725300000000, 0.914065420000000, 0.648557030000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.326883075000000, 0.602636930000000, 0.647205210000000 ] mass: 15.999400 reduced_to: 57 - 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