# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1e3acf43-bf61-44c9-b8a2-be61752da912/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 NaGaO2 / Pna2_1 (33) / materials id 3338](https://mdr.nims.go.jp/datasets/0e3ba52c-7ab5-4782-b451-da1a295f44fc) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.531964810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.196660100000000, 0.000000000000000 ] # b - 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symbol: Na # 89 coordinates: [ 0.284147065000000, 0.438825260000000, 0.007128120000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 90 coordinates: [ 0.784147065000000, 0.438825260000000, 0.007128120000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 91 coordinates: [ 0.284147065000000, 0.938825260000000, 0.007128120000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 92 coordinates: [ 0.784147065000000, 0.938825260000000, 0.007128120000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 93 coordinates: [ 0.284147065000000, 0.438825260000000, 0.507128120000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 94 coordinates: [ 0.784147065000000, 0.438825260000000, 0.507128120000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 95 coordinates: [ 0.284147065000000, 0.938825260000000, 0.507128120000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 96 coordinates: [ 0.784147065000000, 0.938825260000000, 0.507128120000000 ] mass: 22.989769 reduced_to: 89 - symbol: Ga # 97 coordinates: [ 0.031514530000000, 0.063060900000000, 0.499890460000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 98 coordinates: [ 0.531514530000000, 0.063060900000000, 0.499890460000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 99 coordinates: [ 0.031514530000000, 0.563060900000000, 0.499890460000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 100 coordinates: [ 0.531514530000000, 0.563060900000000, 0.499890460000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 101 coordinates: [ 0.031514530000000, 0.063060900000000, 0.999890460000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 102 coordinates: [ 0.531514530000000, 0.063060900000000, 0.999890460000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 103 coordinates: [ 0.031514530000000, 0.563060900000000, 0.999890460000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 104 coordinates: [ 0.531514530000000, 0.563060900000000, 0.999890460000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 105 coordinates: [ 0.468485470000000, 0.436939100000000, 0.249890460000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 106 coordinates: [ 0.968485470000000, 0.436939100000000, 0.249890460000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 107 coordinates: [ 0.468485470000000, 0.936939100000000, 0.249890460000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 108 coordinates: [ 0.968485470000000, 0.936939100000000, 0.249890460000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 109 coordinates: [ 0.468485470000000, 0.436939100000000, 0.749890460000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 110 coordinates: [ 0.968485470000000, 0.436939100000000, 0.749890460000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 111 coordinates: [ 0.468485470000000, 0.936939100000000, 0.749890460000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 112 coordinates: [ 0.968485470000000, 0.936939100000000, 0.749890460000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 113 coordinates: [ 0.218485470000000, 0.313060900000000, 0.249890460000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 114 coordinates: [ 0.718485470000000, 0.313060900000000, 0.249890460000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 115 coordinates: [ 0.218485470000000, 0.813060900000000, 0.249890460000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 116 coordinates: [ 0.718485470000000, 0.813060900000000, 0.249890460000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 117 coordinates: [ 0.218485470000000, 0.313060900000000, 0.749890460000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 118 coordinates: [ 0.718485470000000, 0.313060900000000, 0.749890460000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 119 coordinates: [ 0.218485470000000, 0.813060900000000, 0.749890460000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 120 coordinates: [ 0.718485470000000, 0.813060900000000, 0.749890460000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 121 coordinates: [ 0.281514530000000, 0.186939100000000, 0.499890460000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 122 coordinates: [ 0.781514530000000, 0.186939100000000, 0.499890460000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 123 coordinates: [ 0.281514530000000, 0.686939100000000, 0.499890460000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 124 coordinates: [ 0.781514530000000, 0.686939100000000, 0.499890460000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 125 coordinates: [ 0.281514530000000, 0.186939100000000, 0.999890460000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 126 coordinates: [ 0.781514530000000, 0.186939100000000, 0.999890460000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 127 coordinates: [ 0.281514530000000, 0.686939100000000, 0.999890460000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 128 coordinates: [ 0.781514530000000, 0.686939100000000, 0.999890460000000 ] mass: 69.723000 reduced_to: 121born_effective_charge:- # 1 (O) - [ -1.372688500000000, 0.081852230000000, 0.132741750000000 ] - [ 0.245479420000000, -1.809469390000000, -0.471826720000000 ] - [ 0.169124430000000, -0.504330010000000, -2.279709660000000 ]- # 2 (O) - [ -1.372688500000000, 0.081852230000000, -0.132741750000000 ] - [ 0.245479420000000, -1.809469390000000, 0.471826720000000 ] - [ -0.169124430000000, 0.504330010000000, -2.279709660000000 ]- # 3 (O) - [ -1.372688500000000, -0.081852230000000, -0.132741750000000 ] - [ -0.245479420000000, -1.809469390000000, -0.471826720000000 ] - [ -0.169124430000000, -0.504330010000000, -2.279709660000000 ]- # 4 (O) - [ -1.372688500000000, -0.081852230000000, 0.132741750000000 ] - [ -0.245479420000000, -1.809469390000000, 0.471826720000000 ] - [ 0.169124430000000, 0.504330010000000, -2.279709660000000 ]- # 5 (O) - [ -2.319739210000000, 0.491412690000000, -0.065836220000000 ] - [ 0.517596430000000, -1.789777450000000, -0.074468120000000 ] - [ -0.017942450000000, -0.097001200000000, -1.404567020000000 ]- # 6 (O) - [ -2.319739210000000, -0.491412690000000, -0.065836220000000 ] - [ -0.517596430000000, -1.789777450000000, 0.074468120000000 ] - [ -0.017942450000000, 0.097001200000000, -1.404567020000000 ]- # 7 (O) - [ -2.319739210000000, -0.491412690000000, 0.065836220000000 ] - [ -0.517596430000000, -1.789777450000000, -0.074468120000000 ] - [ 0.017942450000000, -0.097001200000000, -1.404567020000000 ]- # 8 (O) - [ -2.319739210000000, 0.491412690000000, 0.065836220000000 ] - [ 0.517596430000000, -1.789777450000000, 0.074468120000000 ] - [ 0.017942450000000, 0.097001200000000, -1.404567020000000 ]- # 9 (Na) - [ 1.026495340000000, 0.037597430000000, 0.005698320000000 ] - [ -0.011691630000000, 1.054145620000000, -0.006660080000000 ] - [ 0.018247270000000, 0.029423710000000, 1.060328780000000 ]- # 10 (Na) - [ 1.026495340000000, -0.037597430000000, -0.005698320000000 ] - [ 0.011691630000000, 1.054145620000000, -0.006660080000000 ] - [ -0.018247270000000, 0.029423710000000, 1.060328780000000 ]- # 11 (Na) - [ 1.026495340000000, 0.037597430000000, -0.005698320000000 ] - [ -0.011691630000000, 1.054145620000000, 0.006660080000000 ] - [ -0.018247270000000, -0.029423710000000, 1.060328780000000 ]- # 12 (Na) - [ 1.026495340000000, -0.037597430000000, 0.005698320000000 ] - [ 0.011691630000000, 1.054145620000000, 0.006660080000000 ] - [ 0.018247270000000, -0.029423710000000, 1.060328780000000 ]- # 13 (Ga) - [ 2.665932370000000, -0.264954520000000, 0.068440730000000 ] - [ 0.266163810000000, 2.545101220000000, 0.291705840000000 ] - [ -0.102454230000000, -0.288628290000000, 2.623947910000000 ]- # 14 (Ga) - [ 2.665932370000000, -0.264954520000000, -0.068440730000000 ] - [ 0.266163810000000, 2.545101220000000, -0.291705840000000 ] - [ 0.102454230000000, 0.288628290000000, 2.623947910000000 ]- # 15 (Ga) - [ 2.665932370000000, 0.264954520000000, -0.068440730000000 ] - [ -0.266163810000000, 2.545101220000000, 0.291705840000000 ] - [ 0.102454230000000, -0.288628290000000, 2.623947910000000 ]- # 16 (Ga) - [ 2.665932370000000, 0.264954520000000, 0.068440730000000 ] - [ -0.266163810000000, 2.545101220000000, -0.291705840000000 ] - [ -0.102454230000000, 0.288628290000000, 2.623947910000000 ]dielectric_constant: - [ 3.162300970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.059268390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.127638050000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0574232600000000, 0.0380262300000000, 0.0263180400000000 ] - [ 0.0020484100000000, 0.0000914500000000, 0.0002602600000000 ] - 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