# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d204665b-6f7b-4a3e-bdc4-cee9f058267a/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 KLiSe / P4/nmm (129) / materials id 8756](https://mdr.nims.go.jp/datasets/d8ac46ec-049f-4c8a-bf53-c672f17ae995) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.473944480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.473944480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.200154400000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: K # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.661221280000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.338778720000000 ] mass: 39.098300 - symbol: Se # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.191584530000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.808415470000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.223516408053414, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.223516408053414, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.138885910557696 ] # c*unit_cell: lattice: - [ 4.473944480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.473944480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.200154400000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.661221280000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.338778720000000 ] mass: 39.098300 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.191584530000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.808415470000000 ] mass: 78.960000 reduced_to: 6supercell: lattice: - [ 13.421833440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.421833440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.400308799999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - 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symbol: K # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.830610640000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.169389360000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.169389360000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.169389360000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.169389360000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.169389360000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.169389360000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.169389360000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.169389360000000 ] mass: 39.098300 reduced_to: 55 - 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symbol: K # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.669389360000000 ] mass: 39.098300 reduced_to: 55 - symbol: Se # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.095792265000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.095792265000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.095792265000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.095792265000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.095792265000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.095792265000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.095792265000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.095792265000000 ] mass: 78.960000 reduced_to: 73 - 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symbol: Se # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.595792265000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.404207735000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.404207735000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.404207735000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.404207735000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.404207735000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.404207735000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.404207735000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.404207735000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.404207735000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.904207735000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.904207735000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.904207735000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.904207735000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.904207735000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.904207735000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.904207735000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.904207735000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.904207735000000 ] mass: 78.960000 reduced_to: 91born_effective_charge:- # 1 (Li) - [ 1.031637060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.031637060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.600008930000000 ]- # 2 (Li) - [ 1.031637060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.031637060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.600008930000000 ]- # 3 (K) - [ 1.081945420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.081945420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.210155260000000 ]- # 4 (K) - [ 1.081945420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.081945420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.210155260000000 ]- # 5 (Se) - [ -2.113582480000000, 0.000000000000000, 0.000000000000000 ] - 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