# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4f461744-e828-4198-8a7d-8f65afbd6bb1/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 InGaO3 / P6_3/mmc (194) / materials id 8098](https://mdr.nims.go.jp/datasets/92fe7aba-408b-4a9f-89ba-30984681391d) ## 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: - [ 3.328441640000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.664220820000000, 2.882515020000000, 0.000000000000000 ] # b - 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symbol: In # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.300440899423431, 0.173459633872090, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.346919267744180, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.082896516563781 ] # c*unit_cell: lattice: - [ 3.328441640000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.664220820000000, 2.882515020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.063233070000001 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.587330180000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.087330180000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.412669820000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.912669820000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: Ga # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.250000000000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.250000000000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.250000000000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.250000000000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.250000000000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.250000000000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.750000000000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.750000000000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.750000000000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.750000000000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.750000000000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.750000000000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 64 - symbol: Ga # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 64 - symbol: In # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 114.818000 reduced_to: 82born_effective_charge:- # 1 (O) - 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[ 0.000000000000000, -2.310349620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.723431670000000 ]- # 7 (Ga) - [ 2.847388550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.847388550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.590994780000000 ]- # 8 (Ga) - [ 2.847388550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.847388550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.590994780000000 ]- # 9 (In) - [ 3.412686630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.412686630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.952778490000000 ]- # 10 (In) - [ 3.412686630000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.412686630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.952778490000000 ]dielectric_constant: - [ 4.565112370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.565112370000000, 0.000000000000000 ] - 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