# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/017cbc0d-41f5-4655-a8de-71e461f15eac/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 Na2TeO4 / Pbcn (60) / materials id 27537](https://mdr.nims.go.jp/datasets/f30ae3d6-6b28-4d77-a451-dc100db1293a) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.782008090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.192870630000000, 0.000000000000000 ] # b - 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symbol: Na # 66 coordinates: [ 0.750000000000000, 0.140755210000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.250000000000000, 0.140755210000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.750000000000000, 0.140755210000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.000000000000000, 0.359244790000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.500000000000000, 0.359244790000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.000000000000000, 0.359244790000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.500000000000000, 0.359244790000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.250000000000000, 0.859244790000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.750000000000000, 0.859244790000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.250000000000000, 0.859244790000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.750000000000000, 0.859244790000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.000000000000000, 0.640755210000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 78 coordinates: [ 0.500000000000000, 0.640755210000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 79 coordinates: [ 0.000000000000000, 0.640755210000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 80 coordinates: [ 0.500000000000000, 0.640755210000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 81 coordinates: [ 0.250000000000000, 0.725139090000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 82 coordinates: [ 0.750000000000000, 0.725139090000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 83 coordinates: [ 0.250000000000000, 0.725139090000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 84 coordinates: [ 0.750000000000000, 0.725139090000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.000000000000000, 0.774860910000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 86 coordinates: [ 0.500000000000000, 0.774860910000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 87 coordinates: [ 0.000000000000000, 0.774860910000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 88 coordinates: [ 0.500000000000000, 0.774860910000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 89 coordinates: [ 0.250000000000000, 0.274860910000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 90 coordinates: [ 0.750000000000000, 0.274860910000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 91 coordinates: [ 0.250000000000000, 0.274860910000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 92 coordinates: [ 0.750000000000000, 0.274860910000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 93 coordinates: [ 0.000000000000000, 0.225139090000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 94 coordinates: [ 0.500000000000000, 0.225139090000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 95 coordinates: [ 0.000000000000000, 0.225139090000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 96 coordinates: [ 0.500000000000000, 0.225139090000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 93 - symbol: Te # 97 coordinates: [ 0.250000000000000, 0.428232980000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 98 coordinates: [ 0.750000000000000, 0.428232980000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 99 coordinates: [ 0.250000000000000, 0.428232980000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 100 coordinates: [ 0.750000000000000, 0.428232980000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 101 coordinates: [ 0.000000000000000, 0.071767020000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 102 coordinates: [ 0.500000000000000, 0.071767020000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 103 coordinates: [ 0.000000000000000, 0.071767020000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 104 coordinates: [ 0.500000000000000, 0.071767020000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 105 coordinates: [ 0.250000000000000, 0.571767020000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 106 coordinates: [ 0.750000000000000, 0.571767020000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 107 coordinates: [ 0.250000000000000, 0.571767020000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 108 coordinates: [ 0.750000000000000, 0.571767020000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 109 coordinates: [ 0.000000000000000, 0.928232980000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 110 coordinates: [ 0.500000000000000, 0.928232980000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 111 coordinates: [ 0.000000000000000, 0.928232980000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 112 coordinates: [ 0.500000000000000, 0.928232980000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.470000300000000, 0.432517580000000, -0.207236700000000 ] - [ 0.393880980000000, -1.711740710000000, 0.184816960000000 ] - [ -0.107384010000000, 0.013357330000000, -1.490752730000000 ]- # 2 (O) - [ -1.470000300000000, 0.432517580000000, 0.207236700000000 ] - [ 0.393880980000000, -1.711740710000000, -0.184816960000000 ] - [ 0.107384010000000, -0.013357330000000, -1.490752730000000 ]- # 3 (O) - [ -1.470000300000000, -0.432517580000000, 0.207236700000000 ] - [ -0.393880980000000, -1.711740710000000, 0.184816960000000 ] - [ 0.107384010000000, 0.013357330000000, -1.490752730000000 ]- # 4 (O) - [ -1.470000300000000, -0.432517580000000, -0.207236700000000 ] - [ -0.393880980000000, -1.711740710000000, -0.184816960000000 ] - [ -0.107384010000000, -0.013357330000000, -1.490752730000000 ]- # 5 (O) - [ -1.470000300000000, 0.432517580000000, -0.207236700000000 ] - [ 0.393880980000000, -1.711740710000000, 0.184816960000000 ] - [ -0.107384010000000, 0.013357330000000, -1.490752730000000 ]- # 6 (O) - [ -1.470000300000000, 0.432517580000000, 0.207236700000000 ] - [ 0.393880980000000, -1.711740710000000, -0.184816960000000 ] - [ 0.107384010000000, -0.013357330000000, -1.490752730000000 ]- # 7 (O) - [ -1.470000300000000, -0.432517580000000, 0.207236700000000 ] - [ -0.393880980000000, -1.711740710000000, 0.184816960000000 ] - [ 0.107384010000000, 0.013357330000000, -1.490752730000000 ]- # 8 (O) - [ -1.470000300000000, -0.432517580000000, -0.207236700000000 ] - [ -0.393880980000000, -1.711740710000000, -0.184816960000000 ] - [ -0.107384010000000, -0.013357330000000, -1.490752730000000 ]- # 9 (O) - 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[ 1.309208420000000, 0.000000000000000, 0.086109760000000 ] - [ 0.000000000000000, 1.164792470000000, 0.000000000000000 ] - [ 0.053450510000000, 0.000000000000000, 1.055633880000000 ]- # 20 (Na) - [ 1.309208420000000, 0.000000000000000, -0.086109760000000 ] - [ 0.000000000000000, 1.164792470000000, 0.000000000000000 ] - [ -0.053450510000000, 0.000000000000000, 1.055633880000000 ]- # 21 (Na) - [ 0.954661100000000, 0.000000000000000, -0.094090180000000 ] - [ 0.000000000000000, 1.202330240000000, 0.000000000000000 ] - [ 0.098145310000000, 0.000000000000000, 1.016187320000000 ]- # 22 (Na) - [ 0.954661100000000, 0.000000000000000, 0.094090180000000 ] - [ 0.000000000000000, 1.202330240000000, 0.000000000000000 ] - [ -0.098145310000000, 0.000000000000000, 1.016187320000000 ]- # 23 (Na) - [ 0.954661100000000, 0.000000000000000, -0.094090180000000 ] - [ 0.000000000000000, 1.202330240000000, 0.000000000000000 ] - [ 0.098145310000000, 0.000000000000000, 1.016187320000000 ]- # 24 (Na) - [ 0.954661100000000, 0.000000000000000, 0.094090180000000 ] - 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