# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ed984974-db92-4698-b2e7-c222727d469a/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 K3GaO3 / C2/m (12) / materials id 13743](https://mdr.nims.go.jp/datasets/c29eee5a-c278-416e-94eb-c1928cd44ee9) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: K # 69 coordinates: [ 0.000000000000000, 0.807514440000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 70 coordinates: [ 0.500000000000000, 0.807514440000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 71 coordinates: [ 0.000000000000000, 0.807514440000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 72 coordinates: [ 0.500000000000000, 0.807514440000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 73 coordinates: [ 0.313121350000000, 0.000000000000000, 0.425542665000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 74 coordinates: [ 0.813121350000000, 0.000000000000000, 0.425542665000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 75 coordinates: [ 0.313121350000000, 0.000000000000000, 0.925542665000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 76 coordinates: [ 0.813121350000000, 0.000000000000000, 0.925542665000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 77 coordinates: [ 0.250000000000000, 0.758354090000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 78 coordinates: [ 0.750000000000000, 0.758354090000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 79 coordinates: [ 0.250000000000000, 0.758354090000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 80 coordinates: [ 0.750000000000000, 0.758354090000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 81 coordinates: [ 0.250000000000000, 0.692485560000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 82 coordinates: [ 0.750000000000000, 0.692485560000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 83 coordinates: [ 0.250000000000000, 0.692485560000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 84 coordinates: [ 0.750000000000000, 0.692485560000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 85 coordinates: [ 0.250000000000000, 0.241645910000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 86 coordinates: [ 0.750000000000000, 0.241645910000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 87 coordinates: [ 0.250000000000000, 0.241645910000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 88 coordinates: [ 0.750000000000000, 0.241645910000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 89 coordinates: [ 0.186878650000000, 0.000000000000000, 0.074457335000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 90 coordinates: [ 0.686878650000000, 0.000000000000000, 0.074457335000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 91 coordinates: [ 0.186878650000000, 0.000000000000000, 0.574457335000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 92 coordinates: [ 0.686878650000000, 0.000000000000000, 0.574457335000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 93 coordinates: [ 0.250000000000000, 0.307514440000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 94 coordinates: [ 0.750000000000000, 0.307514440000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 95 coordinates: [ 0.250000000000000, 0.307514440000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 96 coordinates: [ 0.750000000000000, 0.307514440000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: Ga # 97 coordinates: [ 0.164757850000000, 0.500000000000000, 0.176175555000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 98 coordinates: [ 0.664757850000000, 0.500000000000000, 0.176175555000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 99 coordinates: [ 0.164757850000000, 0.500000000000000, 0.676175555000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 100 coordinates: [ 0.664757850000000, 0.500000000000000, 0.676175555000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 101 coordinates: [ 0.335242150000000, 0.500000000000000, 0.323824445000000 ] mass: 69.723000 reduced_to: 101 - symbol: Ga # 102 coordinates: [ 0.835242150000000, 0.500000000000000, 0.323824445000000 ] mass: 69.723000 reduced_to: 101 - symbol: Ga # 103 coordinates: [ 0.335242150000000, 0.500000000000000, 0.823824445000000 ] mass: 69.723000 reduced_to: 101 - symbol: Ga # 104 coordinates: [ 0.835242150000000, 0.500000000000000, 0.823824445000000 ] mass: 69.723000 reduced_to: 101 - symbol: Ga # 105 coordinates: [ 0.414757850000000, 0.000000000000000, 0.176175555000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 106 coordinates: [ 0.914757850000000, 0.000000000000000, 0.176175555000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 107 coordinates: [ 0.414757850000000, 0.000000000000000, 0.676175555000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 108 coordinates: [ 0.914757850000000, 0.000000000000000, 0.676175555000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 109 coordinates: [ 0.085242150000000, 0.000000000000000, 0.323824445000000 ] mass: 69.723000 reduced_to: 101 - symbol: Ga # 110 coordinates: [ 0.585242150000000, 0.000000000000000, 0.323824445000000 ] mass: 69.723000 reduced_to: 101 - symbol: Ga # 111 coordinates: [ 0.085242150000000, 0.000000000000000, 0.823824445000000 ] mass: 69.723000 reduced_to: 101 - symbol: Ga # 112 coordinates: [ 0.585242150000000, 0.000000000000000, 0.823824445000000 ] mass: 69.723000 reduced_to: 101born_effective_charge:- # 1 (O) - 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