# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c91d92e1-4b83-4c3e-8b67-2b5c426d7bd4/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 Cd(Ga3Te5)2 / C2 (5) / materials id 36641](https://mdr.nims.go.jp/datasets/1241ff47-84ce-483f-abd8-fe0f37960dac) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2" number: 5 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:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.655674310000000, -2.985643125000000, 0.029242300000000 ] # a - [ 6.655674310000000, 2.985643125000000, 0.029242300000000 ] # b - [ -0.205375270000000, 0.000000000000000, 13.153808720000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.901193710000000, 0.098806290000000, 0.500000000000000 ] mass: 112.411000 - symbol: Ga # 2 coordinates: [ 0.808346190000000, 0.998864850000000, 0.802650990000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.108402940000000, 0.285520500000000, 0.899424470000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.001135150000000, 0.191653810000000, 0.197349010000000 ] mass: 69.723000 - symbol: Ga # 5 coordinates: [ 0.714479500000000, 0.891597060000000, 0.100575530000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.602357890000000, 0.801691490000000, 0.398948080000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.198308510000000, 0.397642110000000, 0.601051920000000 ] mass: 69.723000 - symbol: Te # 8 coordinates: [ 0.490829950000000, 0.232356070000000, 0.956606360000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.223041530000000, 0.881834330000000, 0.842212420000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.118165670000000, 0.776958470000000, 0.157787580000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.767643930000000, 0.509170050000000, 0.043393640000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.653551060000000, 0.425914120000000, 0.336630870000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.389991200000000, 0.135083100000000, 0.250706590000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.343996480000000, 0.960027620000000, 0.567846100000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.039972380000000, 0.656003520000000, 0.432153900000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.864916900000000, 0.610008800000000, 0.749293410000000 ] mass: 127.600000 - symbol: Te # 17 coordinates: [ 0.574085880000000, 0.346448940000000, 0.663369130000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.075118715204450, -0.167468106222508, 0.001172856223286 ] # a* - [ 0.075118715204450, 0.167468106222508, 0.001172856223286 ] # b* - [ -0.000333993606321, -0.000000000000000, 0.076018393399058 ] # c*unit_cell: lattice: - [ 13.311348620000000, 0.000000000000000, 0.058484600000000 ] # a - [ 0.000000000000000, 5.971286250000000, 0.000000000000000 ] # b - [ -0.205375270000000, 0.000000000000000, 13.153808720000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.500000000000000, 0.598806290000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.098806290000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.403605520000000, 0.595259330000000, 0.802650990000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.696961720000000, 0.588558780000000, 0.899424470000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.596394480000000, 0.595259330000000, 0.197349010000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.803038280000000, 0.088558780000000, 0.100575530000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.702024690000000, 0.099666800000000, 0.398948080000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.797975310000000, 0.599666800000000, 0.601051920000000 ] mass: 69.723000 reduced_to: 8 - symbol: Ga # 9 coordinates: [ 0.903605520000000, 0.095259330000000, 0.802650990000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 10 coordinates: [ 0.196961720000000, 0.088558780000000, 0.899424470000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 11 coordinates: [ 0.096394480000000, 0.095259330000000, 0.197349010000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 12 coordinates: [ 0.303038280000000, 0.588558780000000, 0.100575530000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 13 coordinates: [ 0.202024690000000, 0.599666800000000, 0.398948080000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 14 coordinates: [ 0.297975310000000, 0.099666800000000, 0.601051920000000 ] mass: 69.723000 reduced_to: 8 - symbol: Te # 15 coordinates: [ 0.861593010000000, 0.370763060000000, 0.956606360000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.552437930000000, 0.329396400000000, 0.842212420000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.447562070000000, 0.329396400000000, 0.157787580000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.638406990000000, 0.870763060000000, 0.043393640000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.539732590000000, 0.886181530000000, 0.336630870000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.762537150000000, 0.372545950000000, 0.250706590000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.652012050000000, 0.308015570000000, 0.567846100000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.847987950000000, 0.808015570000000, 0.432153900000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.737462850000000, 0.872545950000000, 0.749293410000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.460267410000000, 0.886181530000000, 0.663369130000000 ] mass: 127.600000 reduced_to: 24 - symbol: Te # 25 coordinates: [ 0.361593010000000, 0.870763060000000, 0.956606360000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 26 coordinates: [ 0.052437930000000, 0.829396400000000, 0.842212420000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 27 coordinates: [ 0.947562070000000, 0.829396400000000, 0.157787580000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 28 coordinates: [ 0.138406990000000, 0.370763060000000, 0.043393640000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 29 coordinates: [ 0.039732590000000, 0.386181530000000, 0.336630870000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 30 coordinates: [ 0.262537150000000, 0.872545950000000, 0.250706590000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 31 coordinates: [ 0.152012050000000, 0.808015570000000, 0.567846100000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 32 coordinates: [ 0.347987950000000, 0.308015570000000, 0.432153900000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 33 coordinates: [ 0.237462850000000, 0.372545950000000, 0.749293410000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 34 coordinates: [ 0.960267410000000, 0.386181530000000, 0.663369130000000 ] mass: 127.600000 reduced_to: 24supercell: lattice: - [ 13.311348620000000, 0.000000000000000, 0.058484600000000 ] # a - [ 0.000000000000000, 17.913858750000003, 0.000000000000000 ] # b - [ -0.205375270000000, 0.000000000000000, 13.153808720000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.500000000000000, 0.199602096666667, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.532935430000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.500000000000000, 0.866268763333333, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.032935430000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.366268763333333, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.699602096666667, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Ga # 7 coordinates: [ 0.403605520000000, 0.198419776666667, 0.802650990000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.403605520000000, 0.531753110000000, 0.802650990000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 9 coordinates: [ 0.403605520000000, 0.865086443333333, 0.802650990000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 10 coordinates: [ 0.696961720000000, 0.196186260000000, 0.899424470000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 11 coordinates: [ 0.696961720000000, 0.529519593333333, 0.899424470000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 12 coordinates: [ 0.696961720000000, 0.862852926666667, 0.899424470000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 13 coordinates: [ 0.596394480000000, 0.198419776666667, 0.197349010000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.596394480000000, 0.531753110000000, 0.197349010000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.596394480000000, 0.865086443333333, 0.197349010000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.803038280000000, 0.029519593333333, 0.100575530000000 ] mass: 69.723000 reduced_to: 16 - symbol: Ga # 17 coordinates: [ 0.803038280000000, 0.362852926666667, 0.100575530000000 ] mass: 69.723000 reduced_to: 16 - symbol: Ga # 18 coordinates: [ 0.803038280000000, 0.696186260000000, 0.100575530000000 ] mass: 69.723000 reduced_to: 16 - symbol: Ga # 19 coordinates: [ 0.702024690000000, 0.033222266666667, 0.398948080000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.702024690000000, 0.366555600000000, 0.398948080000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 21 coordinates: [ 0.702024690000000, 0.699888933333333, 0.398948080000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 22 coordinates: [ 0.797975310000000, 0.199888933333333, 0.601051920000000 ] mass: 69.723000 reduced_to: 22 - symbol: Ga # 23 coordinates: [ 0.797975310000000, 0.533222266666667, 0.601051920000000 ] mass: 69.723000 reduced_to: 22 - symbol: Ga # 24 coordinates: [ 0.797975310000000, 0.866555600000000, 0.601051920000000 ] mass: 69.723000 reduced_to: 22 - symbol: Ga # 25 coordinates: [ 0.903605520000000, 0.031753110000000, 0.802650990000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 26 coordinates: [ 0.903605520000000, 0.365086443333333, 0.802650990000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 27 coordinates: [ 0.903605520000000, 0.698419776666667, 0.802650990000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 28 coordinates: [ 0.196961720000000, 0.029519593333333, 0.899424470000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 29 coordinates: [ 0.196961720000000, 0.362852926666667, 0.899424470000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 30 coordinates: [ 0.196961720000000, 0.696186260000000, 0.899424470000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 31 coordinates: [ 0.096394480000000, 0.031753110000000, 0.197349010000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 32 coordinates: [ 0.096394480000000, 0.365086443333333, 0.197349010000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 33 coordinates: [ 0.096394480000000, 0.698419776666667, 0.197349010000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 34 coordinates: [ 0.303038280000000, 0.196186260000000, 0.100575530000000 ] mass: 69.723000 reduced_to: 16 - symbol: Ga # 35 coordinates: [ 0.303038280000000, 0.529519593333333, 0.100575530000000 ] mass: 69.723000 reduced_to: 16 - symbol: Ga # 36 coordinates: [ 0.303038280000000, 0.862852926666667, 0.100575530000000 ] mass: 69.723000 reduced_to: 16 - symbol: Ga # 37 coordinates: [ 0.202024690000000, 0.199888933333333, 0.398948080000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 38 coordinates: [ 0.202024690000000, 0.533222266666667, 0.398948080000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 39 coordinates: [ 0.202024690000000, 0.866555600000000, 0.398948080000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 40 coordinates: [ 0.297975310000000, 0.033222266666667, 0.601051920000000 ] mass: 69.723000 reduced_to: 22 - symbol: Ga # 41 coordinates: [ 0.297975310000000, 0.366555600000000, 0.601051920000000 ] mass: 69.723000 reduced_to: 22 - symbol: Ga # 42 coordinates: [ 0.297975310000000, 0.699888933333333, 0.601051920000000 ] mass: 69.723000 reduced_to: 22 - symbol: Te # 43 coordinates: [ 0.861593010000000, 0.123587686666667, 0.956606360000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 44 coordinates: [ 0.861593010000000, 0.456921020000000, 0.956606360000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 45 coordinates: [ 0.861593010000000, 0.790254353333333, 0.956606360000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 46 coordinates: [ 0.552437930000000, 0.109798800000000, 0.842212420000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 47 coordinates: [ 0.552437930000000, 0.443132133333333, 0.842212420000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 48 coordinates: [ 0.552437930000000, 0.776465466666667, 0.842212420000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 49 coordinates: [ 0.447562070000000, 0.109798800000000, 0.157787580000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.447562070000000, 0.443132133333333, 0.157787580000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.447562070000000, 0.776465466666667, 0.157787580000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.638406990000000, 0.290254353333333, 0.043393640000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 53 coordinates: [ 0.638406990000000, 0.623587686666667, 0.043393640000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 54 coordinates: [ 0.638406990000000, 0.956921020000000, 0.043393640000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 55 coordinates: [ 0.539732590000000, 0.295393843333333, 0.336630870000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.539732590000000, 0.628727176666667, 0.336630870000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.539732590000000, 0.962060510000000, 0.336630870000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.762537150000000, 0.124181983333333, 0.250706590000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 59 coordinates: [ 0.762537150000000, 0.457515316666667, 0.250706590000000 ] mass: 127.600000 reduced_to: 58 - 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symbol: Te # 87 coordinates: [ 0.039732590000000, 0.795393843333333, 0.336630870000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 88 coordinates: [ 0.262537150000000, 0.290848650000000, 0.250706590000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 89 coordinates: [ 0.262537150000000, 0.624181983333333, 0.250706590000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 90 coordinates: [ 0.262537150000000, 0.957515316666667, 0.250706590000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 91 coordinates: [ 0.152012050000000, 0.269338523333333, 0.567846100000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 92 coordinates: [ 0.152012050000000, 0.602671856666667, 0.567846100000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 93 coordinates: [ 0.152012050000000, 0.936005190000000, 0.567846100000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 94 coordinates: [ 0.347987950000000, 0.102671856666667, 0.432153900000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 95 coordinates: [ 0.347987950000000, 0.436005190000000, 0.432153900000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 96 coordinates: [ 0.347987950000000, 0.769338523333333, 0.432153900000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 97 coordinates: [ 0.237462850000000, 0.124181983333333, 0.749293410000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 98 coordinates: [ 0.237462850000000, 0.457515316666667, 0.749293410000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 99 coordinates: [ 0.237462850000000, 0.790848650000000, 0.749293410000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 100 coordinates: [ 0.960267410000000, 0.128727176666667, 0.663369130000000 ] mass: 127.600000 reduced_to: 70 - symbol: Te # 101 coordinates: [ 0.960267410000000, 0.462060510000000, 0.663369130000000 ] mass: 127.600000 reduced_to: 70 - symbol: Te # 102 coordinates: [ 0.960267410000000, 0.795393843333333, 0.663369130000000 ] mass: 127.600000 reduced_to: 70displacements:- atom: 1 displacement: [ 0.0099999034832589, 0.0000000000000000, 0.0000439354697974 ] forces: - [ -0.0415444900000000, 0.0001970400000000, -0.0069363000000000 ] - 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