# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fbed3798-41d4-46ce-ab11-3a159bc10b65/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 BaNdGaO4 / P2_12_12_1 (19) / materials id 541281](https://mdr.nims.go.jp/datasets/365209b4-859c-46dc-8ca4-4e268376417e) ## 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: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.824607140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.039767860000000, 0.000000000000000 ] # b - 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symbol: O # 25 coordinates: [ 0.744182560000000, 0.515472830000000, 0.315325830000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.244182560000000, 0.984527170000000, 0.684674170000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.255817440000000, 0.015472830000000, 0.184674170000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.755817440000000, 0.484527170000000, 0.815325830000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 11.649214280000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.079535720000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.926874460000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.251774040000000, 0.210607000000000, 0.078463700000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.751774040000000, 0.210607000000000, 0.078463700000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.251774040000000, 0.710607000000000, 0.078463700000000 ] mass: 137.327000 reduced_to: 1 - 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symbol: Ba # 13 coordinates: [ 0.498225960000000, 0.289393000000000, 0.578463700000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.998225960000000, 0.289393000000000, 0.578463700000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.498225960000000, 0.789393000000000, 0.578463700000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.998225960000000, 0.789393000000000, 0.578463700000000 ] mass: 137.327000 reduced_to: 13 - symbol: Nd # 17 coordinates: [ 0.256085825000000, 0.126183085000000, 0.701594770000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 18 coordinates: [ 0.756085825000000, 0.126183085000000, 0.701594770000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 19 coordinates: [ 0.256085825000000, 0.626183085000000, 0.701594770000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 20 coordinates: [ 0.756085825000000, 0.626183085000000, 0.701594770000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 21 coordinates: [ 0.006085825000000, 0.123816915000000, 0.298405230000000 ] mass: 144.242000 reduced_to: 21 - 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symbol: O # 94 coordinates: [ 0.589520320000000, 0.374681910000000, 0.976407710000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.089520320000000, 0.874681910000000, 0.976407710000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.589520320000000, 0.874681910000000, 0.976407710000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.372091280000000, 0.257736415000000, 0.315325830000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.872091280000000, 0.257736415000000, 0.315325830000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.372091280000000, 0.757736415000000, 0.315325830000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.872091280000000, 0.757736415000000, 0.315325830000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.122091280000000, 0.492263585000000, 0.684674170000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.622091280000000, 0.492263585000000, 0.684674170000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.122091280000000, 0.992263585000000, 0.684674170000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.622091280000000, 0.992263585000000, 0.684674170000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.127908720000000, 0.007736415000000, 0.184674170000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.627908720000000, 0.007736415000000, 0.184674170000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.127908720000000, 0.507736415000000, 0.184674170000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.627908720000000, 0.507736415000000, 0.184674170000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.377908720000000, 0.242263585000000, 0.815325830000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.877908720000000, 0.242263585000000, 0.815325830000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.377908720000000, 0.742263585000000, 0.815325830000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.877908720000000, 0.742263585000000, 0.815325830000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Ba) - [ 2.765055310000000, 0.044483530000000, -0.017272390000000 ] - [ 0.112304670000000, 2.765592530000000, 0.084310900000000 ] - [ 0.022002960000000, 0.102487750000000, 2.611133360000000 ]- # 2 (Ba) - [ 2.765055310000000, -0.044483530000000, 0.017272390000000 ] - [ -0.112304670000000, 2.765592530000000, 0.084310900000000 ] - [ -0.022002960000000, 0.102487750000000, 2.611133360000000 ]- # 3 (Ba) - [ 2.765055310000000, -0.044483530000000, -0.017272390000000 ] - [ -0.112304670000000, 2.765592530000000, -0.084310900000000 ] - [ 0.022002960000000, -0.102487750000000, 2.611133360000000 ]- # 4 (Ba) - [ 2.765055310000000, 0.044483530000000, 0.017272390000000 ] - [ 0.112304670000000, 2.765592530000000, -0.084310900000000 ] - [ -0.022002960000000, -0.102487750000000, 2.611133360000000 ]- # 5 (Nd) - [ 3.701399400000000, 0.016772980000000, -0.106031770000000 ] - [ -0.120684270000000, 4.201835790000000, 0.114543620000000 ] - [ -0.120295050000000, 0.165543980000000, 4.181788780000000 ]- # 6 (Nd) - [ 3.701399400000000, -0.016772980000000, 0.106031770000000 ] - [ 0.120684270000000, 4.201835790000000, 0.114543620000000 ] - [ 0.120295050000000, 0.165543980000000, 4.181788780000000 ]- # 7 (Nd) - [ 3.701399400000000, -0.016772980000000, -0.106031770000000 ] - [ 0.120684270000000, 4.201835790000000, -0.114543620000000 ] - [ -0.120295050000000, -0.165543980000000, 4.181788780000000 ]- # 8 (Nd) - [ 3.701399400000000, 0.016772980000000, 0.106031770000000 ] - [ -0.120684270000000, 4.201835790000000, -0.114543620000000 ] - [ 0.120295050000000, -0.165543980000000, 4.181788780000000 ]- # 9 (Ga) - [ 3.116001170000000, 0.048328630000000, 0.085433140000000 ] - [ 0.052145090000000, 2.515576830000000, -0.219820810000000 ] - [ 0.084127380000000, -0.197950510000000, 2.891148750000000 ]- # 10 (Ga) - [ 3.116001170000000, -0.048328630000000, -0.085433140000000 ] - [ -0.052145090000000, 2.515576830000000, -0.219820810000000 ] - [ -0.084127380000000, -0.197950510000000, 2.891148750000000 ]- # 11 (Ga) - [ 3.116001170000000, -0.048328630000000, 0.085433140000000 ] - [ -0.052145090000000, 2.515576830000000, 0.219820810000000 ] - [ 0.084127380000000, 0.197950510000000, 2.891148750000000 ]- # 12 (Ga) - [ 3.116001170000000, 0.048328630000000, -0.085433140000000 ] - [ 0.052145090000000, 2.515576830000000, 0.219820810000000 ] - [ -0.084127380000000, 0.197950510000000, 2.891148750000000 ]- # 13 (O) - [ -1.971513370000000, -0.016944210000000, -0.062707050000000 ] - [ -0.000885980000000, -2.398782770000000, -0.360084530000000 ] - [ -0.007712030000000, -0.281964510000000, -2.820327730000000 ]- # 14 (O) - [ -1.971513370000000, 0.016944210000000, 0.062707050000000 ] - [ 0.000885980000000, -2.398782770000000, -0.360084530000000 ] - [ 0.007712030000000, -0.281964510000000, -2.820327730000000 ]- # 15 (O) - [ -1.971513370000000, 0.016944210000000, -0.062707050000000 ] - [ 0.000885980000000, -2.398782770000000, 0.360084530000000 ] - [ -0.007712030000000, 0.281964510000000, -2.820327730000000 ]- # 16 (O) - [ -1.971513370000000, -0.016944210000000, 0.062707050000000 ] - [ -0.000885980000000, -2.398782770000000, 0.360084530000000 ] - [ 0.007712030000000, 0.281964510000000, -2.820327730000000 ]- # 17 (O) - [ -2.638833610000000, 0.328539700000000, -0.442461770000000 ] - [ 0.304610570000000, -2.380957670000000, 0.353878460000000 ] - [ -0.470010400000000, 0.268574960000000, -2.287261540000000 ]- # 18 (O) - [ -2.638833610000000, -0.328539700000000, 0.442461770000000 ] - [ -0.304610570000000, -2.380957670000000, 0.353878460000000 ] - [ 0.470010400000000, 0.268574960000000, -2.287261540000000 ]- # 19 (O) - [ -2.638833610000000, -0.328539700000000, -0.442461770000000 ] - [ -0.304610570000000, -2.380957670000000, -0.353878460000000 ] - [ -0.470010400000000, -0.268574960000000, -2.287261540000000 ]- # 20 (O) - [ -2.638833610000000, 0.328539700000000, 0.442461770000000 ] - [ 0.304610570000000, -2.380957670000000, -0.353878460000000 ] - [ 0.470010400000000, -0.268574960000000, -2.287261540000000 ]- # 21 (O) - [ -2.287337700000000, -0.075406510000000, -0.426708930000000 ] - [ -0.218635480000000, -2.445133250000000, 0.069089990000000 ] - [ -0.422788970000000, 0.062990320000000, -2.330394470000000 ]- # 22 (O) - [ -2.287337700000000, 0.075406510000000, 0.426708930000000 ] - [ 0.218635480000000, -2.445133250000000, 0.069089990000000 ] - [ 0.422788970000000, 0.062990320000000, -2.330394470000000 ]- # 23 (O) - [ -2.287337700000000, 0.075406510000000, -0.426708930000000 ] - [ 0.218635480000000, -2.445133250000000, -0.069089990000000 ] - [ -0.422788970000000, -0.062990320000000, -2.330394470000000 ]- # 24 (O) - [ -2.287337700000000, -0.075406510000000, 0.426708930000000 ] - [ -0.218635480000000, -2.445133250000000, -0.069089990000000 ] - [ 0.422788970000000, -0.062990320000000, -2.330394470000000 ]- # 25 (O) - [ -2.684771180000000, -0.121706640000000, 0.395184220000000 ] - [ 0.035613260000000, -2.258131460000000, 0.190167870000000 ] - [ 0.372442320000000, 0.165875590000000, -2.246087160000000 ]- # 26 (O) - [ -2.684771180000000, 0.121706640000000, -0.395184220000000 ] - [ -0.035613260000000, -2.258131460000000, 0.190167870000000 ] - [ -0.372442320000000, 0.165875590000000, -2.246087160000000 ]- # 27 (O) - [ -2.684771180000000, 0.121706640000000, 0.395184220000000 ] - [ -0.035613260000000, -2.258131460000000, -0.190167870000000 ] - [ 0.372442320000000, -0.165875590000000, -2.246087160000000 ]- # 28 (O) - [ -2.684771180000000, -0.121706640000000, -0.395184220000000 ] - [ 0.035613260000000, -2.258131460000000, -0.190167870000000 ] - [ -0.372442320000000, -0.165875590000000, -2.246087160000000 ]dielectric_constant: - [ 4.465742700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.498495590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.482645610000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0590246100000000, -0.0153030800000000, 0.0049536800000000 ] - 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