# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8e9b503e-2c7e-4f08-89c4-ba28c5556704/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 InGaS3 / Cmc2_1 (36) / materials id 19885](https://mdr.nims.go.jp/datasets/18ea5d34-56a1-4933-be3d-dc7b510f72de) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: In # 9 coordinates: [ 0.667291340000000, 0.332708660000000, 0.497818780000000 ] mass: 114.818000 - symbol: In # 10 coordinates: [ 0.332708660000000, 0.667291340000000, 0.997818780000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.266293794284625, -0.051486657516396, 0.000000000000000 ] # a* - [ 0.266293794284625, 0.051486657516396, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.162780450001540 ] # c*unit_cell: lattice: - [ 3.755250860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 19.422507660000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.143243860000000 ] # c points: - symbol: S # 1 coordinates: [ 0.000000000000000, 0.896523570000000, 0.304603390000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.500000000000000, 0.603476430000000, 0.804603390000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.000000000000000, 0.566873510000000, 0.291981450000000 ] mass: 32.065000 reduced_to: 3 - 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symbol: Ga # 13 coordinates: [ 0.000000000000000, 0.883066650000000, 0.943346830000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.500000000000000, 0.616933350000000, 0.443346830000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.500000000000000, 0.383066650000000, 0.943346830000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.000000000000000, 0.116933350000000, 0.443346830000000 ] mass: 69.723000 reduced_to: 14 - symbol: In # 17 coordinates: [ 0.500000000000000, 0.832708660000000, 0.497818780000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 18 coordinates: [ 0.000000000000000, 0.667291340000000, 0.997818780000000 ] mass: 114.818000 reduced_to: 18 - symbol: In # 19 coordinates: [ 0.000000000000000, 0.332708660000000, 0.497818780000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 20 coordinates: [ 0.500000000000000, 0.167291340000000, 0.997818780000000 ] mass: 114.818000 reduced_to: 18supercell: lattice: - [ 11.265752579999999, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: S # 63 coordinates: [ 0.833333333333333, 0.278911130000000, 0.378174770000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 64 coordinates: [ 0.166666666666667, 0.278911130000000, 0.878174770000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 65 coordinates: [ 0.500000000000000, 0.278911130000000, 0.878174770000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 66 coordinates: [ 0.833333333333333, 0.278911130000000, 0.878174770000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 67 coordinates: [ 0.000000000000000, 0.221088870000000, 0.128174770000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 68 coordinates: [ 0.333333333333333, 0.221088870000000, 0.128174770000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 69 coordinates: [ 0.666666666666667, 0.221088870000000, 0.128174770000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 70 coordinates: [ 0.000000000000000, 0.221088870000000, 0.628174770000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 71 coordinates: [ 0.333333333333333, 0.221088870000000, 0.628174770000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 72 coordinates: [ 0.666666666666667, 0.221088870000000, 0.628174770000000 ] mass: 32.065000 reduced_to: 31 - symbol: Ga # 73 coordinates: [ 0.000000000000000, 0.883066650000000, 0.471673415000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 74 coordinates: [ 0.333333333333333, 0.883066650000000, 0.471673415000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 75 coordinates: [ 0.666666666666667, 0.883066650000000, 0.471673415000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 76 coordinates: [ 0.000000000000000, 0.883066650000000, 0.971673415000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 77 coordinates: [ 0.333333333333333, 0.883066650000000, 0.971673415000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 78 coordinates: [ 0.666666666666667, 0.883066650000000, 0.971673415000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 79 coordinates: [ 0.166666666666667, 0.616933350000000, 0.221673415000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 80 coordinates: [ 0.500000000000000, 0.616933350000000, 0.221673415000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 81 coordinates: [ 0.833333333333333, 0.616933350000000, 0.221673415000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 82 coordinates: [ 0.166666666666667, 0.616933350000000, 0.721673415000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 83 coordinates: [ 0.500000000000000, 0.616933350000000, 0.721673415000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 84 coordinates: [ 0.833333333333333, 0.616933350000000, 0.721673415000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 85 coordinates: [ 0.166666666666667, 0.383066650000000, 0.471673415000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 86 coordinates: [ 0.500000000000000, 0.383066650000000, 0.471673415000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 87 coordinates: [ 0.833333333333333, 0.383066650000000, 0.471673415000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 88 coordinates: [ 0.166666666666667, 0.383066650000000, 0.971673415000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 89 coordinates: [ 0.500000000000000, 0.383066650000000, 0.971673415000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 90 coordinates: [ 0.833333333333333, 0.383066650000000, 0.971673415000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 91 coordinates: [ 0.000000000000000, 0.116933350000000, 0.221673415000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 92 coordinates: [ 0.333333333333333, 0.116933350000000, 0.221673415000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 93 coordinates: [ 0.666666666666667, 0.116933350000000, 0.221673415000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 94 coordinates: [ 0.000000000000000, 0.116933350000000, 0.721673415000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 95 coordinates: [ 0.333333333333333, 0.116933350000000, 0.721673415000000 ] mass: 69.723000 reduced_to: 79 - symbol: Ga # 96 coordinates: [ 0.666666666666667, 0.116933350000000, 0.721673415000000 ] mass: 69.723000 reduced_to: 79 - symbol: In # 97 coordinates: [ 0.166666666666667, 0.832708660000000, 0.248909390000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 98 coordinates: [ 0.500000000000000, 0.832708660000000, 0.248909390000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 99 coordinates: [ 0.833333333333333, 0.832708660000000, 0.248909390000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 100 coordinates: [ 0.166666666666667, 0.832708660000000, 0.748909390000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 101 coordinates: [ 0.500000000000000, 0.832708660000000, 0.748909390000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 102 coordinates: [ 0.833333333333333, 0.832708660000000, 0.748909390000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 103 coordinates: [ 0.000000000000000, 0.667291340000000, 0.498909390000000 ] mass: 114.818000 reduced_to: 103 - symbol: In # 104 coordinates: [ 0.333333333333333, 0.667291340000000, 0.498909390000000 ] mass: 114.818000 reduced_to: 103 - symbol: In # 105 coordinates: [ 0.666666666666667, 0.667291340000000, 0.498909390000000 ] mass: 114.818000 reduced_to: 103 - symbol: In # 106 coordinates: [ 0.000000000000000, 0.667291340000000, 0.998909390000000 ] mass: 114.818000 reduced_to: 103 - symbol: In # 107 coordinates: [ 0.333333333333333, 0.667291340000000, 0.998909390000000 ] mass: 114.818000 reduced_to: 103 - symbol: In # 108 coordinates: [ 0.666666666666667, 0.667291340000000, 0.998909390000000 ] mass: 114.818000 reduced_to: 103 - symbol: In # 109 coordinates: [ 0.000000000000000, 0.332708660000000, 0.248909390000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 110 coordinates: [ 0.333333333333333, 0.332708660000000, 0.248909390000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 111 coordinates: [ 0.666666666666667, 0.332708660000000, 0.248909390000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 112 coordinates: [ 0.000000000000000, 0.332708660000000, 0.748909390000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 113 coordinates: [ 0.333333333333333, 0.332708660000000, 0.748909390000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 114 coordinates: [ 0.666666666666667, 0.332708660000000, 0.748909390000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 115 coordinates: [ 0.166666666666667, 0.167291340000000, 0.498909390000000 ] mass: 114.818000 reduced_to: 103 - symbol: In # 116 coordinates: [ 0.500000000000000, 0.167291340000000, 0.498909390000000 ] mass: 114.818000 reduced_to: 103 - symbol: In # 117 coordinates: [ 0.833333333333333, 0.167291340000000, 0.498909390000000 ] mass: 114.818000 reduced_to: 103 - symbol: In # 118 coordinates: [ 0.166666666666667, 0.167291340000000, 0.998909390000000 ] mass: 114.818000 reduced_to: 103 - symbol: In # 119 coordinates: [ 0.500000000000000, 0.167291340000000, 0.998909390000000 ] mass: 114.818000 reduced_to: 103 - symbol: In # 120 coordinates: [ 0.833333333333333, 0.167291340000000, 0.998909390000000 ] mass: 114.818000 reduced_to: 103born_effective_charge:- # 1 (S) - [ -2.025009210000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.939930230000000, 0.388650220000000 ] - [ -0.000000000000000, 0.276705570000000, -2.823516250000000 ]- # 2 (S) - [ -2.025009210000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.939930230000000, -0.388650220000000 ] - [ 0.000000000000000, -0.276705570000000, -2.823516250000000 ]- # 3 (S) - [ -2.842631310000000, -0.000000000000000, -0.000000000000000 ] - 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