# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b29fb7ed-af13-419a-bb30-8d9c241578df/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 KNa2GaO3 / Pnma (62) / materials id 17785](https://mdr.nims.go.jp/datasets/75b91862-faec-4550-b62d-a2013d235d61) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.505719800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.167078850000000, 0.000000000000000 ] # b - 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symbol: Ga # 103 coordinates: [ 0.415359630000000, 0.625000000000000, 0.009464690000000 ] mass: 69.723000 reduced_to: 101 - symbol: Ga # 104 coordinates: [ 0.915359630000000, 0.625000000000000, 0.009464690000000 ] mass: 69.723000 reduced_to: 101 - symbol: Ga # 105 coordinates: [ 0.084640370000000, 0.375000000000000, 0.990535310000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 106 coordinates: [ 0.584640370000000, 0.375000000000000, 0.990535310000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 107 coordinates: [ 0.084640370000000, 0.875000000000000, 0.990535310000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 108 coordinates: [ 0.584640370000000, 0.875000000000000, 0.990535310000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 109 coordinates: [ 0.334640370000000, 0.375000000000000, 0.509464690000000 ] mass: 69.723000 reduced_to: 109 - symbol: Ga # 110 coordinates: [ 0.834640370000000, 0.375000000000000, 0.509464690000000 ] mass: 69.723000 reduced_to: 109 - symbol: Ga # 111 coordinates: [ 0.334640370000000, 0.875000000000000, 0.509464690000000 ] mass: 69.723000 reduced_to: 109 - symbol: Ga # 112 coordinates: [ 0.834640370000000, 0.875000000000000, 0.509464690000000 ] mass: 69.723000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.763324440000000, 0.000000000000000, -0.328230100000000 ] - [ 0.000000000000000, -1.501787070000000, 0.000000000000000 ] - [ -0.197740380000000, 0.000000000000000, -2.150522820000000 ]- # 2 (O) - [ -1.967095180000000, -0.746362020000000, 0.009264130000000 ] - [ -0.909372850000000, -2.708711500000000, 0.100680430000000 ] - [ 0.017552140000000, 0.114045100000000, -1.294501790000000 ]- # 3 (O) - [ -1.967095180000000, 0.746362020000000, 0.009264130000000 ] - [ 0.909372850000000, -2.708711500000000, -0.100680430000000 ] - [ 0.017552140000000, -0.114045100000000, -1.294501790000000 ]- # 4 (O) - [ -1.865853870000000, 0.000000000000000, -0.384205680000000 ] - [ 0.000000000000000, -1.612110720000000, 0.000000000000000 ] - [ -0.264172690000000, 0.000000000000000, -1.997563610000000 ]- # 5 (O) - [ -1.865853870000000, 0.000000000000000, -0.384205680000000 ] - [ 0.000000000000000, -1.612110720000000, 0.000000000000000 ] - [ -0.264172690000000, 0.000000000000000, -1.997563610000000 ]- # 6 (O) - [ -1.865853870000000, 0.000000000000000, 0.384205680000000 ] - [ 0.000000000000000, -1.612110720000000, 0.000000000000000 ] - [ 0.264172690000000, 0.000000000000000, -1.997563610000000 ]- # 7 (O) - [ -1.865853870000000, 0.000000000000000, 0.384205680000000 ] - [ 0.000000000000000, -1.612110720000000, 0.000000000000000 ] - [ 0.264172690000000, 0.000000000000000, -1.997563610000000 ]- # 8 (O) - [ -1.763324440000000, 0.000000000000000, 0.328230100000000 ] - [ 0.000000000000000, -1.501787070000000, 0.000000000000000 ] - [ 0.197740380000000, 0.000000000000000, -2.150522820000000 ]- # 9 (O) - [ -1.967095180000000, 0.746362020000000, -0.009264130000000 ] - [ 0.909372850000000, -2.708711500000000, 0.100680430000000 ] - [ -0.017552140000000, 0.114045100000000, -1.294501790000000 ]- # 10 (O) - [ -1.967095180000000, -0.746362020000000, -0.009264130000000 ] - [ -0.909372850000000, -2.708711500000000, -0.100680430000000 ] - [ -0.017552140000000, -0.114045100000000, -1.294501790000000 ]- # 11 (O) - [ -1.763324440000000, 0.000000000000000, -0.328230100000000 ] - [ 0.000000000000000, -1.501787070000000, 0.000000000000000 ] - [ -0.197740380000000, 0.000000000000000, -2.150522820000000 ]- # 12 (O) - [ -1.763324440000000, 0.000000000000000, 0.328230100000000 ] - [ 0.000000000000000, -1.501787070000000, 0.000000000000000 ] - [ 0.197740380000000, 0.000000000000000, -2.150522820000000 ]- # 13 (Na) - [ 0.979630130000000, -0.040761630000000, 0.040222060000000 ] - [ 0.046793530000000, 0.971373500000000, 0.008233770000000 ] - [ 0.009204750000000, 0.002004880000000, 1.053894590000000 ]- # 14 (Na) - [ 0.979630130000000, -0.040761630000000, -0.040222060000000 ] - [ 0.046793530000000, 0.971373500000000, -0.008233770000000 ] - [ -0.009204750000000, -0.002004880000000, 1.053894590000000 ]- # 15 (Na) - [ 0.979630130000000, -0.040761630000000, -0.040222060000000 ] - [ 0.046793530000000, 0.971373500000000, -0.008233770000000 ] - [ -0.009204750000000, -0.002004880000000, 1.053894590000000 ]- # 16 (Na) - [ 0.979630130000000, 0.040761630000000, 0.040222060000000 ] - [ -0.046793530000000, 0.971373500000000, -0.008233770000000 ] - [ 0.009204750000000, -0.002004880000000, 1.053894590000000 ]- # 17 (Na) - [ 0.979630130000000, -0.040761630000000, 0.040222060000000 ] - [ 0.046793530000000, 0.971373500000000, 0.008233770000000 ] - [ 0.009204750000000, 0.002004880000000, 1.053894590000000 ]- # 18 (Na) - [ 0.979630130000000, 0.040761630000000, 0.040222060000000 ] - [ -0.046793530000000, 0.971373500000000, -0.008233770000000 ] - [ 0.009204750000000, -0.002004880000000, 1.053894590000000 ]- # 19 (Na) - [ 0.979630130000000, 0.040761630000000, -0.040222060000000 ] - [ -0.046793530000000, 0.971373500000000, 0.008233770000000 ] - [ -0.009204750000000, 0.002004880000000, 1.053894590000000 ]- # 20 (Na) - [ 0.979630130000000, 0.040761630000000, -0.040222060000000 ] - [ -0.046793530000000, 0.971373500000000, 0.008233770000000 ] - [ -0.009204750000000, 0.002004880000000, 1.053894590000000 ]- # 21 (K) - [ 1.288362260000000, 0.000000000000000, 0.011008710000000 ] - [ 0.000000000000000, 1.125828270000000, 0.000000000000000 ] - [ 0.023467640000000, 0.000000000000000, 1.015415860000000 ]- # 22 (K) - [ 1.288362260000000, 0.000000000000000, -0.011008710000000 ] - [ 0.000000000000000, 1.125828270000000, 0.000000000000000 ] - [ -0.023467640000000, 0.000000000000000, 1.015415860000000 ]- # 23 (K) - [ 1.288362260000000, 0.000000000000000, 0.011008710000000 ] - [ 0.000000000000000, 1.125828270000000, 0.000000000000000 ] - [ 0.023467640000000, 0.000000000000000, 1.015415860000000 ]- # 24 (K) - [ 1.288362260000000, 0.000000000000000, -0.011008710000000 ] - [ 0.000000000000000, 1.125828270000000, 0.000000000000000 ] - [ -0.023467640000000, 0.000000000000000, 1.015415860000000 ]- # 25 (Ga) - [ 2.348650980000000, 0.000000000000000, -0.011115500000000 ] - [ 0.000000000000000, 2.754034020000000, 0.000000000000000 ] - [ -0.025875240000000, 0.000000000000000, 2.319383180000000 ]- # 26 (Ga) - [ 2.348650980000000, 0.000000000000000, 0.011115500000000 ] - 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