# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/89ba11bc-f868-41b2-9a37-ceec0efd354b/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 K3NaP2(O3F)2 / P-3m1 (164) / materials id 7257](https://mdr.nims.go.jp/datasets/50936dcf-4bda-47a8-b88b-48f1fbe5bf90) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.764075050000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.882037530000000, 4.991835430000000, 0.000000000000000 ] # b - 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symbol: P # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.253678360000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.746321640000000 ] mass: 30.973762 - symbol: K # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.169354260000000 ] mass: 39.098300 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.830645740000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.173488372605419, 0.100163558650699, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.200327116953854, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.134835887654501 ] # c*unit_cell: lattice: - [ 5.764075050000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.882037530000000, 4.991835430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.416423160000000 ] # c points: - symbol: O # 1 coordinates: [ 0.371047560000000, 0.185523780000000, 0.205211160000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: P # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.873160820000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.873160820000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.873160820000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.873160820000000 ] mass: 30.973762 reduced_to: 81 - symbol: K # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.084677130000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.084677130000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.084677130000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.084677130000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.584677130000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.584677130000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.584677130000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.584677130000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.415322870000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.415322870000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.415322870000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.415322870000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.915322870000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.915322870000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.915322870000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.915322870000000 ] mass: 39.098300 reduced_to: 105born_effective_charge:- # 1 (O) - [ -1.737788790000000, -0.310729480000000, -0.077104110000000 ] - [ -0.310729480000000, -1.378989280000000, -0.044516080000000 ] - [ -0.152733570000000, -0.088180770000000, -1.051406530000000 ]- # 2 (O) - [ -1.737788780884729, 0.310729486181471, 0.077104111147013 ] - [ 0.310729484343938, -1.378989289115272, -0.044516077858856 ] - [ 0.152733571964859, -0.088180766902731, -1.051406530000000 ]- # 3 (O) - [ -1.737788780884729, 0.310729486181471, 0.077104111147013 ] - [ 0.310729484343938, -1.378989289115272, -0.044516077858856 ] - [ 0.152733571964859, -0.088180766902731, -1.051406530000000 ]- # 4 (O) - [ -1.737788790000000, -0.310729480000000, -0.077104110000000 ] - [ -0.310729480000000, -1.378989280000000, -0.044516080000000 ] - [ -0.152733570000000, -0.088180770000000, -1.051406530000000 ]- # 5 (O) - [ -1.199589534115271, -0.000000005342401, -0.000000001147012 ] - [ -0.000000005183008, -1.917188535884729, 0.089032157858856 ] - [ -0.000000001964859, 0.176361536902731, -1.051406530000000 ]- # 6 (O) - [ -1.199589534115271, -0.000000005342401, -0.000000001147012 ] - [ -0.000000005183008, -1.917188535884729, 0.089032157858856 ] - [ -0.000000001964859, 0.176361536902731, -1.051406530000000 ]- # 7 (F) - [ -0.584270300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.584270300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.818089580000000 ]- # 8 (F) - [ -0.584270300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.584270300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.818089580000000 ]- # 9 (Na) - [ 1.210229760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.210229760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.125001180000000 ]- # 10 (P) - [ 2.875508500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.875508500000000, 0.000000000000000 ] - 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