# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/daba86e7-65b3-4e78-b9ad-a2f0b0994140/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 LuGaO3 / P6_3/mmc (194) / materials id 755342](https://mdr.nims.go.jp/datasets/4521399b-f9a0-4e4e-b482-e31db8c19f5a) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.418077970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.709038980000000, 2.960142360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.559183389999999 ] # c points: - symbol: Lu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 - symbol: Lu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 - symbol: Ga # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 69.723000 - symbol: O # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.914923050000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.585076950000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.085076950000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.414923050000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.292562079852146, 0.168910794728531, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.337821590445400, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.086511301556571 ] # c*unit_cell: lattice: - [ 3.418077970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.709038980000000, 2.960142360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.559183389999999 ] # c points: - symbol: Lu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.914923050000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.585076950000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.085076950000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.414923050000000 ] mass: 15.999400 reduced_to: 10supercell: lattice: - [ 10.254233910000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.127116940000001, 8.880427080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.559183389999999 ] # c points: - symbol: Lu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 10 - symbol: Lu # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 10 - symbol: Lu # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 10 - symbol: Lu # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 174.966800 reduced_to: 10 - symbol: Lu # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 174.966800 reduced_to: 10 - symbol: Lu # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 174.966800 reduced_to: 10 - symbol: Lu # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 174.966800 reduced_to: 10 - symbol: Lu # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 174.966800 reduced_to: 10 - symbol: Lu # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 174.966800 reduced_to: 10 - symbol: Ga # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.750000000000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.750000000000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.750000000000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.750000000000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.750000000000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.750000000000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.250000000000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.250000000000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.250000000000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.250000000000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.250000000000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.250000000000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.914923050000000 ] mass: 15.999400 reduced_to: 37 - 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symbol: O # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.585076950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.585076950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.585076950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.585076950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.585076950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.585076950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.585076950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.585076950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.585076950000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.085076950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.085076950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.085076950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.085076950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.085076950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.085076950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.085076950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.085076950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.085076950000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.414923050000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.414923050000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.414923050000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.414923050000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.414923050000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.414923050000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.414923050000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.414923050000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.414923050000000 ] mass: 15.999400 reduced_to: 82born_effective_charge:- # 1 (Lu) - [ 3.995284180000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.995284180000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.457159940000000 ]- # 2 (Lu) - [ 3.995284180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000001, 3.995284180000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.457159940000001 ]- # 3 (Ga) - [ 2.881174120000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.881174120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.370632820000000 ]- # 4 (Ga) - [ 2.881174120000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.881174120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.370632820000001 ]- # 5 (O) - [ -2.297875810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.297875810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.481368200000000 ]- # 6 (O) - [ -2.280706690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.280706690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.865056360000000 ]- # 7 (O) - [ -2.297875809999999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.297875810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.481368200000000 ]- # 8 (O) - [ -2.280706690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.280706690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.865056360000001 ]- # 9 (O) - [ -2.297875810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.297875810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.481368200000000 ]- # 10 (O) - [ -2.297875809999999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.297875810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.481368200000000 ]dielectric_constant: - [ 4.161486780000000, 0.000000000000000, 0.000000000000000 ] - 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