# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f2953142-18ca-4b7a-af68-dfddb31cd701/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 K2Cd2Te3 / P2_1/c (14) / materials id 571637](https://mdr.nims.go.jp/datasets/8bca03b0-2701-477c-8127-fa96c285b5f4) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.156014490000000, 0.000000000000000, 0.035811910000000 ] # a - [ 0.000000000000000, 15.623937820000000, 0.000000000000000 ] # b - 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symbol: Te # 60 coordinates: [ 0.739784940000000, 0.363182500000000, 0.760355410000000 ] mass: 127.600000 - symbol: Te # 61 coordinates: [ 0.411043050000000, 0.392458760000000, 0.864228820000000 ] mass: 127.600000 - symbol: Te # 62 coordinates: [ 0.356605770000000, 0.654209470000000, 0.550496580000000 ] mass: 127.600000 - symbol: Te # 63 coordinates: [ 0.507749890000000, 0.155224530000000, 0.670888090000000 ] mass: 127.600000 - symbol: Te # 64 coordinates: [ 0.835395960000000, 0.632876640000000, 0.939425840000000 ] mass: 127.600000 - symbol: Te # 65 coordinates: [ 0.986751060000000, 0.351341630000000, 0.362325250000000 ] mass: 127.600000 - symbol: Te # 66 coordinates: [ 0.507749890000000, 0.344775470000000, 0.170888090000000 ] mass: 127.600000 - symbol: Te # 67 coordinates: [ 0.164604040000000, 0.132876640000000, 0.560574160000000 ] mass: 127.600000 - symbol: Te # 68 coordinates: [ 0.260215060000000, 0.636817500000000, 0.239644590000000 ] mass: 127.600000 - symbol: Te # 69 coordinates: [ 0.588956950000000, 0.607541240000000, 0.135771180000000 ] mass: 127.600000 - 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symbol: Te # 55 coordinates: [ 0.332200680000000, 0.380875470000000, 0.482534960000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.588956950000000, 0.892458760000000, 0.635771180000000 ] mass: 127.600000 reduced_to: 56 - symbol: Te # 57 coordinates: [ 0.844802220000000, 0.139623830000000, 0.567418260000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.164604040000000, 0.367123360000000, 0.060574160000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 59 coordinates: [ 0.492250110000000, 0.655224530000000, 0.829111910000000 ] mass: 127.600000 reduced_to: 59 - symbol: Te # 60 coordinates: [ 0.739784940000000, 0.363182500000000, 0.760355410000000 ] mass: 127.600000 reduced_to: 60 - symbol: Te # 61 coordinates: [ 0.411043050000000, 0.392458760000000, 0.864228820000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.356605770000000, 0.654209470000000, 0.550496580000000 ] mass: 127.600000 reduced_to: 62 - symbol: Te # 63 coordinates: [ 0.507749890000000, 0.155224530000000, 0.670888090000000 ] mass: 127.600000 reduced_to: 63 - symbol: Te # 64 coordinates: [ 0.835395960000000, 0.632876640000000, 0.939425840000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 65 coordinates: [ 0.986751060000000, 0.351341630000000, 0.362325250000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.507749890000000, 0.344775470000000, 0.170888090000000 ] mass: 127.600000 reduced_to: 66 - symbol: Te # 67 coordinates: [ 0.164604040000000, 0.132876640000000, 0.560574160000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 68 coordinates: [ 0.260215060000000, 0.636817500000000, 0.239644590000000 ] mass: 127.600000 reduced_to: 68 - symbol: Te # 69 coordinates: [ 0.588956950000000, 0.607541240000000, 0.135771180000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.356605770000000, 0.845790530000000, 0.050496580000000 ] mass: 127.600000 reduced_to: 70 - symbol: Te # 71 coordinates: [ 0.068983570000000, 0.120699520000000, 0.174162960000000 ] mass: 127.600000 reduced_to: 71 - symbol: Te # 72 coordinates: [ 0.068983570000000, 0.379300480000000, 0.674162960000000 ] mass: 127.600000 reduced_to: 72 - symbol: Te # 73 coordinates: [ 0.931016430000000, 0.620699520000000, 0.325837040000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.155197780000000, 0.639623830000000, 0.932581740000000 ] mass: 127.600000 reduced_to: 74 - symbol: Te # 75 coordinates: [ 0.667799320000000, 0.619124530000000, 0.517465040000000 ] mass: 127.600000 reduced_to: 75 - symbol: Te # 76 coordinates: [ 0.667799320000000, 0.880875470000000, 0.017465040000000 ] mass: 127.600000 reduced_to: 76 - symbol: Te # 77 coordinates: [ 0.643394230000000, 0.345790530000000, 0.449503420000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 78 coordinates: [ 0.013248940000000, 0.648658370000000, 0.637674750000000 ] mass: 127.600000 reduced_to: 78 - symbol: Te # 79 coordinates: [ 0.643394230000000, 0.154209470000000, 0.949503420000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 80 coordinates: [ 0.844802220000000, 0.360376170000000, 0.067418260000000 ] mass: 127.600000 reduced_to: 80 - symbol: Te # 81 coordinates: [ 0.013248940000000, 0.851341630000000, 0.137674750000000 ] mass: 127.600000 reduced_to: 81 - 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