# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/788b5ad2-beb9-4419-b434-3d9c68067a48/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 KLaTe2 / R-3m (166) / materials id 11739](https://mdr.nims.go.jp/datasets/26abc4b4-11bb-41d0-8cf3-8d61a522b2c6) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.325080840000002, 1.342386049999999, 8.080876566666658 ] # a - [ -2.325080839999997, 1.342386049999999, 8.080876566666658 ] # b - [ 0.000000000000002, -2.684772100000001, 8.080876566666658 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 39.098300 - symbol: Te # 2 coordinates: [ 0.261072530000000, 0.261072530000001, 0.261072530000000 ] mass: 127.600000 - symbol: Te # 3 coordinates: [ 0.738927470000000, 0.738927460000000, 0.738927470000000 ] mass: 127.600000 - symbol: La # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.215046286304609, 0.124157031180909, 0.041249650404057 ] # a* - [ -0.215046286304609, 0.124157031180909, 0.041249650404057 ] # b* - [ -0.000000000000000, -0.248314062361817, 0.041249650404057 ] # c*unit_cell: lattice: - [ 4.650161680000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.325080840000000, 4.027158150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.242629699999998 ] # c points: - symbol: K # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 39.098300 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.261072530000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.072260800000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.594405870000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.405594130000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.927739200000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.738927470000000 ] mass: 127.600000 reduced_to: 5 - symbol: La # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 10 - symbol: La # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 138.905470 reduced_to: 10 - symbol: La # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 138.905470 reduced_to: 10supercell: lattice: - [ 13.950485040000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.975242520000000, 12.081474450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.242629699999998 ] # c points: - symbol: K # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 39.098300 reduced_to: 1 - 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symbol: Te # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.738927470000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.738927470000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.738927470000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.738927470000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.738927470000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.738927470000000 ] mass: 127.600000 reduced_to: 37 - symbol: La # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 82 - symbol: La # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 82 - symbol: La # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 82 - 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symbol: La # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 138.905470 reduced_to: 82 - symbol: La # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 138.905470 reduced_to: 82 - symbol: La # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 138.905470 reduced_to: 82 - symbol: La # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 138.905470 reduced_to: 82 - symbol: La # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 138.905470 reduced_to: 82 - symbol: La # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 138.905470 reduced_to: 82 - symbol: La # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 138.905470 reduced_to: 82 - symbol: La # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 138.905470 reduced_to: 82 - symbol: La # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 138.905470 reduced_to: 82 - symbol: La # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 138.905470 reduced_to: 82 - symbol: La # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 138.905470 reduced_to: 82 - symbol: La # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 138.905470 reduced_to: 82 - symbol: La # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 138.905470 reduced_to: 82 - symbol: La # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 138.905470 reduced_to: 82 - symbol: La # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 138.905470 reduced_to: 82born_effective_charge:- # 1 (K) - [ 1.087138550000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.087138540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.788724460000000 ]- # 2 (Te) - [ -2.901004170000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.901004170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.772205270000000 ]- # 3 (Te) - [ -2.901004170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.901004170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.772205270000000 ]- # 4 (La) - [ 4.714869800000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.714869800000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.755686080000000 ]dielectric_constant: - [ 7.613831610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.613831610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.034727990000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0145629700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012789400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012668200000000, 0.0000000000000000, 0.0000000000000000 ] - 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