# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d16b5b8e-6bcc-4399-84f2-f6147deef3bc/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 Na3NbOF6 / P2_12_12_1 (19) / materials id 561259](https://mdr.nims.go.jp/datasets/d7c9ca6e-89e8-454c-b94d-68f653e4755b) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.678269000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.772858920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.872525050000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.761476630000000, 0.483833830000000, 0.624322070000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.765743200000000, 0.969187830000000, 0.241375730000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.784234970000000, 0.993104130000000, 0.505072530000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.738523370000000, 0.516166170000000, 0.124322070000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.715765030000000, 0.006895870000000, 0.005072530000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.238523370000000, 0.983833830000000, 0.875677930000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.284234970000000, 0.506895870000000, 0.494927470000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.234256800000000, 0.469187830000000, 0.258624270000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.734256800000000, 0.030812170000000, 0.741375730000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.215765030000000, 0.493104130000000, 0.994927470000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.261476630000000, 0.016166170000000, 0.375677930000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.265743200000000, 0.530812170000000, 0.758624270000000 ] mass: 22.989769 - symbol: Nb # 13 coordinates: [ 0.745390530000000, 0.492008650000000, 0.374789070000000 ] mass: 92.906380 - symbol: Nb # 14 coordinates: [ 0.754609470000000, 0.507991350000000, 0.874789070000000 ] mass: 92.906380 - symbol: Nb # 15 coordinates: [ 0.254609470000000, 0.992008650000000, 0.125210930000000 ] mass: 92.906380 - symbol: Nb # 16 coordinates: [ 0.245390530000000, 0.007991350000000, 0.625210930000000 ] mass: 92.906380 - symbol: O # 17 coordinates: [ 0.983851470000000, 0.842071110000000, 0.110833790000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.483851470000000, 0.657928890000000, 0.889166210000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.016148530000000, 0.342071110000000, 0.389166210000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.516148530000000, 0.157928890000000, 0.610833790000000 ] mass: 15.999400 - symbol: F # 21 coordinates: [ 0.584660520000000, 0.160277450000000, 0.133748220000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.654561410000000, 0.419728510000000, 0.760741970000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.919544620000000, 0.727136760000000, 0.798512110000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.868566010000000, 0.824249370000000, 0.376579090000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.279132500000000, 0.105203780000000, 0.010354730000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.084660520000000, 0.339722550000000, 0.866251780000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.345438590000000, 0.919728510000000, 0.739258030000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.080455380000000, 0.227136760000000, 0.701487890000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.154561410000000, 0.080271490000000, 0.239258030000000 ] mass: 18.998403 - 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symbol: Na # 2 coordinates: [ 0.765743200000000, 0.969187830000000, 0.241375730000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.784234970000000, 0.993104130000000, 0.505072530000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.738523370000000, 0.516166170000000, 0.124322070000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.715765030000000, 0.006895870000000, 0.005072530000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.238523370000000, 0.983833830000000, 0.875677930000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.284234970000000, 0.506895870000000, 0.494927470000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.234256800000000, 0.469187830000000, 0.258624270000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.734256800000000, 0.030812170000000, 0.741375730000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.215765030000000, 0.493104130000000, 0.994927470000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.261476630000000, 0.016166170000000, 0.375677930000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.265743200000000, 0.530812170000000, 0.758624270000000 ] mass: 22.989769 reduced_to: 12 - symbol: Nb # 13 coordinates: [ 0.745390530000000, 0.492008650000000, 0.374789070000000 ] mass: 92.906380 reduced_to: 13 - symbol: Nb # 14 coordinates: [ 0.754609470000000, 0.507991350000000, 0.874789070000000 ] mass: 92.906380 reduced_to: 14 - symbol: Nb # 15 coordinates: [ 0.254609470000000, 0.992008650000000, 0.125210930000000 ] mass: 92.906380 reduced_to: 15 - symbol: Nb # 16 coordinates: [ 0.245390530000000, 0.007991350000000, 0.625210930000000 ] mass: 92.906380 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.983851470000000, 0.842071110000000, 0.110833790000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.483851470000000, 0.657928890000000, 0.889166210000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.016148530000000, 0.342071110000000, 0.389166210000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.516148530000000, 0.157928890000000, 0.610833790000000 ] mass: 15.999400 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.584660520000000, 0.160277450000000, 0.133748220000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.654561410000000, 0.419728510000000, 0.760741970000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.919544620000000, 0.727136760000000, 0.798512110000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.868566010000000, 0.824249370000000, 0.376579090000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.279132500000000, 0.105203780000000, 0.010354730000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.084660520000000, 0.339722550000000, 0.866251780000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.345438590000000, 0.919728510000000, 0.739258030000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.080455380000000, 0.227136760000000, 0.701487890000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.154561410000000, 0.080271490000000, 0.239258030000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.915339480000000, 0.839722550000000, 0.633748220000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.720867500000000, 0.605203780000000, 0.489645270000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.945721800000000, 0.748401410000000, 0.938820840000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.845438590000000, 0.580271490000000, 0.260741970000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.415339480000000, 0.660277450000000, 0.366251780000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.779132500000000, 0.394796220000000, 0.989645270000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.054278200000000, 0.248401410000000, 0.561179160000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.580455380000000, 0.272863240000000, 0.298512110000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.445721800000000, 0.751598590000000, 0.061179160000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.131433990000000, 0.324249370000000, 0.123420910000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.554278200000000, 0.251598590000000, 0.438820840000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.368566010000000, 0.675750630000000, 0.623420910000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.419544620000000, 0.772863240000000, 0.201487890000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.631433990000000, 0.175750630000000, 0.876579090000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.220867500000000, 0.894796220000000, 0.510354730000000 ] mass: 18.998403 reduced_to: 44supercell: lattice: - [ 11.356538000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.772858920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.872525050000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.380738315000000, 0.483833830000000, 0.624322070000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.880738315000000, 0.483833830000000, 0.624322070000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.382871600000000, 0.969187830000000, 0.241375730000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.882871600000000, 0.969187830000000, 0.241375730000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.392117485000000, 0.993104130000000, 0.505072530000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.892117485000000, 0.993104130000000, 0.505072530000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.369261685000000, 0.516166170000000, 0.124322070000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.869261685000000, 0.516166170000000, 0.124322070000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.357882515000000, 0.006895870000000, 0.005072530000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.857882515000000, 0.006895870000000, 0.005072530000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.119261685000000, 0.983833830000000, 0.875677930000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.619261685000000, 0.983833830000000, 0.875677930000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.142117485000000, 0.506895870000000, 0.494927470000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.642117485000000, 0.506895870000000, 0.494927470000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.117128400000000, 0.469187830000000, 0.258624270000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.617128400000000, 0.469187830000000, 0.258624270000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.367128400000000, 0.030812170000000, 0.741375730000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.867128400000000, 0.030812170000000, 0.741375730000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.107882515000000, 0.493104130000000, 0.994927470000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.607882515000000, 0.493104130000000, 0.994927470000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.130738315000000, 0.016166170000000, 0.375677930000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.630738315000000, 0.016166170000000, 0.375677930000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.132871600000000, 0.530812170000000, 0.758624270000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.632871600000000, 0.530812170000000, 0.758624270000000 ] mass: 22.989769 reduced_to: 23 - symbol: Nb # 25 coordinates: [ 0.372695265000000, 0.492008650000000, 0.374789070000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 26 coordinates: [ 0.872695265000000, 0.492008650000000, 0.374789070000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 27 coordinates: [ 0.377304735000000, 0.507991350000000, 0.874789070000000 ] mass: 92.906380 reduced_to: 27 - 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symbol: O # 37 coordinates: [ 0.008074265000000, 0.342071110000000, 0.389166210000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.508074265000000, 0.342071110000000, 0.389166210000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.258074265000000, 0.157928890000000, 0.610833790000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.758074265000000, 0.157928890000000, 0.610833790000000 ] mass: 15.999400 reduced_to: 39 - symbol: F # 41 coordinates: [ 0.292330260000000, 0.160277450000000, 0.133748220000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.792330260000000, 0.160277450000000, 0.133748220000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.327280705000000, 0.419728510000000, 0.760741970000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.827280705000000, 0.419728510000000, 0.760741970000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 45 coordinates: [ 0.459772310000000, 0.727136760000000, 0.798512110000000 ] mass: 18.998403 reduced_to: 45 - 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