# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/abc1de1c-cc15-4ee8-a9c1-ef6bd86a038b/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 Ca(Ga3Te5)2 / C2 (5) / materials id 675750](https://mdr.nims.go.jp/datasets/a8399a12-85dd-4cd1-acd6-8751872cf2e0) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.214789280000000, -7.152722475000000, 0.015850315000000 ] # a - [ 7.214789280000000, 7.152722475000000, 0.015850315000000 ] # b - [ 0.009472520000000, 0.000000000000000, 10.149819450000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.261521330000000, 0.005658790000000, 0.745767220000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.994341210000000, 0.738478670000000, 0.254232780000000 ] mass: 40.078000 - symbol: Ga # 3 coordinates: [ 0.003150080000000, 0.091234460000000, 0.169347570000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.388679580000000, 0.178617680000000, 0.160061140000000 ] mass: 69.723000 - symbol: Ga # 5 coordinates: [ 0.097634710000000, 0.317309710000000, 0.876409720000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.084167230000000, 0.406428210000000, 0.252551710000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.426520250000000, 0.491453110000000, 0.335364760000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.508546890000000, 0.573479750000000, 0.664635240000000 ] mass: 69.723000 - symbol: Ga # 9 coordinates: [ 0.126562020000000, 0.583488660000000, 0.575515980000000 ] mass: 69.723000 - symbol: Ga # 10 coordinates: [ 0.821382320000000, 0.611320420000000, 0.839938860000000 ] mass: 69.723000 - symbol: Ga # 11 coordinates: [ 0.416511340000000, 0.873437980000000, 0.424484020000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.682690290000000, 0.902365290000000, 0.123590280000000 ] mass: 69.723000 - symbol: Ga # 13 coordinates: [ 0.593571790000000, 0.915832770000000, 0.747448290000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.908765540000000, 0.996849920000000, 0.830652430000000 ] mass: 69.723000 - symbol: Te # 15 coordinates: [ 0.505000760000000, 0.071425980000000, 0.561623610000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.682948700000000, 0.080665280000000, 0.932731030000000 ] mass: 127.600000 - symbol: Te # 17 coordinates: [ 0.189218140000000, 0.177539180000000, 0.330180050000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.007865240000000, 0.178027760000000, 0.678376490000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.345370660000000, 0.253729200000000, 0.915123620000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.582435280000000, 0.305401180000000, 0.260860760000000 ] mass: 127.600000 - symbol: Te # 21 coordinates: [ 0.919334720000000, 0.317051300000000, 0.067268970000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.323197740000000, 0.415678620000000, 0.569602770000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.694598820000000, 0.417564720000000, 0.739139240000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.928574020000000, 0.494999240000000, 0.438376390000000 ] mass: 127.600000 - symbol: Te # 25 coordinates: [ 0.082840470000000, 0.577878050000000, 0.833750320000000 ] mass: 127.600000 - symbol: Te # 26 coordinates: [ 0.254201230000000, 0.574381310000000, 0.161221900000000 ] mass: 127.600000 - symbol: Te # 27 coordinates: [ 0.746270800000000, 0.654629340000000, 0.084876380000000 ] mass: 127.600000 - symbol: Te # 28 coordinates: [ 0.584321380000000, 0.676802260000000, 0.430397230000000 ] mass: 127.600000 - 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symbol: Te # 63 coordinates: [ 0.085708730000000, 0.660090040000000, 0.838778100000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 64 coordinates: [ 0.316621340000000, 0.494160520000000, 0.669819950000000 ] mass: 127.600000 reduced_to: 44 - symbol: Te # 65 coordinates: [ 0.500000000000000, 0.330527020000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 66 coordinates: [ 0.500000000000000, 0.412675320000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 67 coordinates: [ 0.169640740000000, 0.747518790000000, 0.166249680000000 ] mass: 127.600000 reduced_to: 47 - symbol: Te # 68 coordinates: [ 0.407053500000000, 0.585081260000000, 0.321623510000000 ] mass: 127.600000 reduced_to: 48supercell: lattice: - [ 14.429578559999999, 0.000000000000000, 0.031700630000000 ] # a - [ 0.000000000000000, 14.305444950000000, 0.000000000000000 ] # b - [ 0.018945040000000, 0.000000000000000, 20.299638900000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.133590060000000, 0.872068730000000, 0.372883610000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.133590060000000, 0.872068730000000, 0.872883610000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.866409940000000, 0.872068730000000, 0.127116390000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.866409940000000, 0.872068730000000, 0.627116390000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 5 coordinates: [ 0.633590060000000, 0.372068730000000, 0.372883610000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.633590060000000, 0.372068730000000, 0.872883610000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.366409940000000, 0.372068730000000, 0.127116390000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 8 coordinates: [ 0.366409940000000, 0.372068730000000, 0.627116390000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ga # 9 coordinates: [ 0.547192270000000, 0.544042190000000, 0.084673785000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.547192270000000, 0.544042190000000, 0.584673785000000 ] mass: 69.723000 reduced_to: 9 - 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