# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ea80c5b7-2033-4eab-85fc-39b92d05c5d9/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 K6MnTe4 / P6_3mc (186) / materials id 18246](https://mdr.nims.go.jp/datasets/ad600fec-59e2-40df-84cd-eb24adc83fc4) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.738384640000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.369192320000000, 9.299713900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.294758340000000 ] # c points: - symbol: K # 1 coordinates: [ 0.142491860000000, 0.857508140000000, 0.450929570000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.857508140000000, 0.715016270000000, 0.950929570000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.284983730000000, 0.142491860000000, 0.950929570000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.715016270000000, 0.857508140000000, 0.450929570000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.142491860000000, 0.284983730000000, 0.450929570000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.857508140000000, 0.142491860000000, 0.950929570000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.525956810000000, 0.474043190000000, 0.637004780000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.474043190000000, 0.948086370000000, 0.137004780000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.051913630000000, 0.525956810000000, 0.137004780000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.948086370000000, 0.474043190000000, 0.637004780000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.525956810000000, 0.051913630000000, 0.637004780000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.474043190000000, 0.525956810000000, 0.137004780000000 ] mass: 39.098300 - symbol: Mn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.751947850000000 ] mass: 54.938045 - symbol: Mn # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.251947850000000 ] mass: 54.938045 - symbol: Te # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.445591950000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.945591950000000 ] mass: 127.600000 - symbol: Te # 17 coordinates: [ 0.203376170000000, 0.796623830000000, 0.845719060000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.796623830000000, 0.593247660000000, 0.345719060000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.406752340000000, 0.203376170000000, 0.345719060000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.593247660000000, 0.796623830000000, 0.845719060000000 ] mass: 127.600000 - symbol: Te # 21 coordinates: [ 0.203376170000000, 0.406752340000000, 0.845719060000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.796623830000000, 0.203376170000000, 0.345719060000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.093123876032066, 0.053765094859531, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.107530189719062, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.120558063178005 ] # c*unit_cell: lattice: - [ 10.738384640000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.369192320000000, 9.299713900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.294758340000000 ] # c points: - symbol: K # 1 coordinates: [ 0.142491860000000, 0.857508140000000, 0.450929570000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.857508140000000, 0.715016270000000, 0.950929570000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.284983730000000, 0.142491860000000, 0.950929570000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.715016270000000, 0.857508140000000, 0.450929570000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.142491860000000, 0.284983730000000, 0.450929570000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.857508140000000, 0.142491860000000, 0.950929570000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.525956810000000, 0.474043190000000, 0.637004780000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.474043190000000, 0.948086370000000, 0.137004780000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.051913630000000, 0.525956810000000, 0.137004780000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.948086370000000, 0.474043190000000, 0.637004780000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.525956810000000, 0.051913630000000, 0.637004780000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.474043190000000, 0.525956810000000, 0.137004780000000 ] mass: 39.098300 reduced_to: 12 - symbol: Mn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.751947850000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.251947850000000 ] mass: 54.938045 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.445591950000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.945591950000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.203376170000000, 0.796623830000000, 0.845719060000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.796623830000000, 0.593247660000000, 0.345719060000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.406752340000000, 0.203376170000000, 0.345719060000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.593247660000000, 0.796623830000000, 0.845719060000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.203376170000000, 0.406752340000000, 0.845719060000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.796623830000000, 0.203376170000000, 0.345719060000000 ] mass: 127.600000 reduced_to: 22supercell: lattice: - [ 10.738384640000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.369192320000000, 9.299713900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.589516679999999 ] # c points: - symbol: K # 1 coordinates: [ 0.142491860000000, 0.857508140000000, 0.225464785000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.142491860000000, 0.857508140000000, 0.725464785000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.857508140000000, 0.715016270000000, 0.475464785000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.857508140000000, 0.715016270000000, 0.975464785000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 5 coordinates: [ 0.284983730000000, 0.142491860000000, 0.475464785000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.284983730000000, 0.142491860000000, 0.975464785000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.715016270000000, 0.857508140000000, 0.225464785000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.715016270000000, 0.857508140000000, 0.725464785000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 9 coordinates: [ 0.142491860000000, 0.284983730000000, 0.225464785000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.142491860000000, 0.284983730000000, 0.725464785000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.857508140000000, 0.142491860000000, 0.475464785000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.857508140000000, 0.142491860000000, 0.975464785000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 13 coordinates: [ 0.525956810000000, 0.474043190000000, 0.318502390000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.525956810000000, 0.474043190000000, 0.818502390000000 ] mass: 39.098300 reduced_to: 13 - 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symbol: K # 24 coordinates: [ 0.474043190000000, 0.525956810000000, 0.568502390000000 ] mass: 39.098300 reduced_to: 23 - symbol: Mn # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375973925000000 ] mass: 54.938045 reduced_to: 25 - symbol: Mn # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.875973925000000 ] mass: 54.938045 reduced_to: 25 - symbol: Mn # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125973925000000 ] mass: 54.938045 reduced_to: 27 - symbol: Mn # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.625973925000000 ] mass: 54.938045 reduced_to: 27 - symbol: Te # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.222795975000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.722795975000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.472795975000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.972795975000000 ] mass: 127.600000 reduced_to: 31 - 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