# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5728ff06-1429-4f6d-a4f2-8bdb91203bd7/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 KNiPS4 / P4_2/mnm (136) / materials id 662530](https://mdr.nims.go.jp/datasets/22ee0e20-e70e-4598-aee5-b81211410e93) ## 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_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.271711560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.271711560000000, 0.000000000000000 ] # b - 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symbol: S # 25 coordinates: [ 0.633468620000000, 0.633468620000000, 0.856944250000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.633468620000000, 0.633468620000000, 0.143055750000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.133468620000000, 0.866531380000000, 0.356944250000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.133468620000000, 0.866531380000000, 0.643055750000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 16.543423120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.543423120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.684082829999999 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - 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symbol: S # 85 coordinates: [ 0.433265690000000, 0.066734310000000, 0.356944250000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.933265690000000, 0.066734310000000, 0.356944250000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.433265690000000, 0.566734310000000, 0.356944250000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.933265690000000, 0.566734310000000, 0.356944250000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.381540035000000, 0.248298920000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.881540035000000, 0.248298920000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.381540035000000, 0.748298920000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.881540035000000, 0.748298920000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.183265690000000, 0.183265690000000, 0.856944250000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.683265690000000, 0.183265690000000, 0.856944250000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.183265690000000, 0.683265690000000, 0.856944250000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.683265690000000, 0.683265690000000, 0.856944250000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.316734310000000, 0.316734310000000, 0.856944250000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.816734310000000, 0.316734310000000, 0.856944250000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.316734310000000, 0.816734310000000, 0.856944250000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.816734310000000, 0.816734310000000, 0.856944250000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.316734310000000, 0.316734310000000, 0.143055750000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.816734310000000, 0.316734310000000, 0.143055750000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.316734310000000, 0.816734310000000, 0.143055750000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.816734310000000, 0.816734310000000, 0.143055750000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.066734310000000, 0.433265690000000, 0.356944250000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.566734310000000, 0.433265690000000, 0.356944250000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.066734310000000, 0.933265690000000, 0.356944250000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.566734310000000, 0.933265690000000, 0.356944250000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.066734310000000, 0.433265690000000, 0.643055750000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.566734310000000, 0.433265690000000, 0.643055750000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.066734310000000, 0.933265690000000, 0.643055750000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.566734310000000, 0.933265690000000, 0.643055750000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (K) - [ 1.230459750000000, -0.129464050000000, 0.000000000000000 ] - [ 0.129464060000000, 1.230459750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.352136790000000 ]- # 2 (K) - [ 1.230459750000000, 0.129464050000000, 0.000000000000000 ] - [ -0.129464060000000, 1.230459750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.352136790000000 ]- # 3 (K) - [ 1.230459750000000, 0.129464050000000, 0.000000000000000 ] - [ -0.129464060000000, 1.230459750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.352136790000000 ]- # 4 (K) - [ 1.230459750000000, -0.129464050000000, 0.000000000000000 ] - [ 0.129464060000000, 1.230459750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.352136790000000 ]- # 5 (Ni) - [ -0.195997760000000, 0.030080450000000, 0.000000000000000 ] - [ 0.030080460000000, -0.195997760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.265742170000000 ]- # 6 (Ni) - [ -0.195997760000000, -0.030080460000000, 0.000000000000000 ] - [ -0.030080450000000, -0.195997760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.265742170000000 ]- # 7 (Ni) - [ -0.396318600000000, 0.037318450000000, 0.000000000000000 ] - [ 0.037318440000000, -0.396318600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.176786430000000 ]- # 8 (Ni) - [ -0.396318600000000, -0.037318440000000, 0.000000000000000 ] - [ -0.037318450000000, -0.396318600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.176786430000000 ]- # 9 (P) - [ 3.187499340000000, -2.116702230000000, 0.000000000000000 ] - [ -2.116702230000000, 3.187499340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.027251290000000 ]- # 10 (P) - [ 3.187499340000000, -2.116702230000000, 0.000000000000000 ] - [ -2.116702230000000, 3.187499340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.027251290000000 ]- # 11 (P) - [ 3.187499340000000, 2.116702230000000, 0.000000000000000 ] - [ 2.116702230000000, 3.187499340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.027251290000000 ]- # 12 (P) - [ 3.187499340000000, 2.116702230000000, 0.000000000000000 ] - [ 2.116702230000000, 3.187499340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.027251290000000 ]- # 13 (S) - [ -1.201169030000000, -0.395726920000000, 0.000000000000000 ] - [ -0.392612040000000, -1.115200050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.451434060000000 ]- # 14 (S) - [ -1.115200050000000, -0.392612040000000, 0.000000000000000 ] - [ -0.395726920000000, -1.201169030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.451434060000000 ]- # 15 (S) - [ -1.115200050000000, 0.392612040000000, 0.000000000000000 ] - [ 0.395726920000000, -1.201169030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.451434060000000 ]- # 16 (S) - 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