# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e13907e9-aa0d-45c0-bb36-d7f598d92ddd/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 K2PtC2 / P-3m1 (164) / materials id 976876](https://mdr.nims.go.jp/datasets/b8221c98-61b4-4b1d-9641-5d4ade0474b7) ## 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:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.133866800000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.566933410000000, 4.446059069999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.202676869999999 ] # c points: - symbol: K # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.725707810000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.274292190000000 ] mass: 39.098300 - symbol: Pt # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: C # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.622403680000000 ] mass: 12.010700 - symbol: C # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.377596320000000 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ 0.194784952348199, 0.112459145071109, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.224918289266004, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.192208746571647 ] # c*unit_cell: lattice: - [ 5.133866800000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.566933410000000, 4.446059070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.202676870000000 ] # c points: - symbol: K # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.725707810000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.274292190000000 ] mass: 39.098300 reduced_to: 2 - symbol: Pt # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.622403680000000 ] mass: 12.010700 reduced_to: 4 - symbol: C # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.377596320000000 ] mass: 12.010700 reduced_to: 5supercell: lattice: - [ 15.401600400000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.700800230000000, 13.338177209999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.608030610000000 ] # c points: - symbol: K # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.241902603333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.241902603333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.241902603333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.241902603333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.241902603333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.241902603333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.241902603333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.241902603333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.241902603333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.575235936666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.575235936666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.575235936666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.575235936666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.575235936666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.575235936666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.575235936666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.575235936666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.575235936666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.908569270000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.908569270000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.908569270000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.908569270000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.908569270000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.908569270000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.908569270000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.908569270000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.908569270000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.091430730000000 ] mass: 39.098300 reduced_to: 28 - symbol: K # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.091430730000000 ] mass: 39.098300 reduced_to: 28 - symbol: K # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.091430730000000 ] mass: 39.098300 reduced_to: 28 - symbol: K # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.091430730000000 ] mass: 39.098300 reduced_to: 28 - symbol: K # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.091430730000000 ] mass: 39.098300 reduced_to: 28 - symbol: K # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.091430730000000 ] mass: 39.098300 reduced_to: 28 - symbol: K # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.091430730000000 ] mass: 39.098300 reduced_to: 28 - symbol: K # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.091430730000000 ] mass: 39.098300 reduced_to: 28 - symbol: K # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.091430730000000 ] mass: 39.098300 reduced_to: 28 - symbol: K # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.424764063333333 ] mass: 39.098300 reduced_to: 28 - symbol: K # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.424764063333333 ] mass: 39.098300 reduced_to: 28 - symbol: K # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.424764063333333 ] mass: 39.098300 reduced_to: 28 - symbol: K # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.424764063333333 ] mass: 39.098300 reduced_to: 28 - symbol: K # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.424764063333333 ] mass: 39.098300 reduced_to: 28 - symbol: K # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.424764063333333 ] mass: 39.098300 reduced_to: 28 - symbol: K # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.424764063333333 ] mass: 39.098300 reduced_to: 28 - symbol: K # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.424764063333333 ] mass: 39.098300 reduced_to: 28 - symbol: K # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.424764063333333 ] mass: 39.098300 reduced_to: 28 - symbol: K # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.758097396666667 ] mass: 39.098300 reduced_to: 28 - symbol: K # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.758097396666667 ] mass: 39.098300 reduced_to: 28 - symbol: K # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.758097396666667 ] mass: 39.098300 reduced_to: 28 - symbol: K # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.758097396666667 ] mass: 39.098300 reduced_to: 28 - symbol: K # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.758097396666667 ] mass: 39.098300 reduced_to: 28 - symbol: K # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.758097396666667 ] mass: 39.098300 reduced_to: 28 - symbol: K # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.758097396666667 ] mass: 39.098300 reduced_to: 28 - symbol: K # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.758097396666667 ] mass: 39.098300 reduced_to: 28 - symbol: K # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.758097396666667 ] mass: 39.098300 reduced_to: 28 - symbol: Pt # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 195.084000 reduced_to: 55 - symbol: Pt # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 195.084000 reduced_to: 55 - symbol: C # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.207467893333333 ] mass: 12.010700 reduced_to: 82 - symbol: C # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.207467893333333 ] mass: 12.010700 reduced_to: 82 - symbol: C # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.207467893333333 ] mass: 12.010700 reduced_to: 82 - symbol: C # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.207467893333333 ] mass: 12.010700 reduced_to: 82 - symbol: C # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.207467893333333 ] mass: 12.010700 reduced_to: 82 - symbol: C # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.207467893333333 ] mass: 12.010700 reduced_to: 82 - symbol: C # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.207467893333333 ] mass: 12.010700 reduced_to: 82 - symbol: C # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.207467893333333 ] mass: 12.010700 reduced_to: 82 - symbol: C # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.207467893333333 ] mass: 12.010700 reduced_to: 82 - symbol: C # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.540801226666667 ] mass: 12.010700 reduced_to: 82 - symbol: C # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.540801226666667 ] mass: 12.010700 reduced_to: 82 - symbol: C # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.540801226666667 ] mass: 12.010700 reduced_to: 82 - symbol: C # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.540801226666667 ] mass: 12.010700 reduced_to: 82 - symbol: C # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.540801226666667 ] mass: 12.010700 reduced_to: 82 - symbol: C # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.540801226666667 ] mass: 12.010700 reduced_to: 82 - symbol: C # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.540801226666667 ] mass: 12.010700 reduced_to: 82 - symbol: C # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.540801226666667 ] mass: 12.010700 reduced_to: 82 - symbol: C # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.540801226666667 ] mass: 12.010700 reduced_to: 82 - symbol: C # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.874134560000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.874134560000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.874134560000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.874134560000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.874134560000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.874134560000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.874134560000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.874134560000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.874134560000000 ] mass: 12.010700 reduced_to: 82 - symbol: C # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125865440000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.125865440000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.125865440000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.125865440000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.125865440000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.125865440000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.125865440000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.125865440000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.125865440000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.459198773333333 ] mass: 12.010700 reduced_to: 109 - symbol: C # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.459198773333333 ] mass: 12.010700 reduced_to: 109 - symbol: C # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.459198773333333 ] mass: 12.010700 reduced_to: 109 - symbol: C # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.459198773333333 ] mass: 12.010700 reduced_to: 109 - symbol: C # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.459198773333333 ] mass: 12.010700 reduced_to: 109 - symbol: C # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.459198773333333 ] mass: 12.010700 reduced_to: 109 - symbol: C # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.459198773333333 ] mass: 12.010700 reduced_to: 109 - symbol: C # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.459198773333333 ] mass: 12.010700 reduced_to: 109 - symbol: C # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.459198773333333 ] mass: 12.010700 reduced_to: 109 - symbol: C # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.792532106666667 ] mass: 12.010700 reduced_to: 109 - symbol: C # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.792532106666667 ] mass: 12.010700 reduced_to: 109 - symbol: C # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.792532106666667 ] mass: 12.010700 reduced_to: 109 - symbol: C # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.792532106666667 ] mass: 12.010700 reduced_to: 109 - symbol: C # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.792532106666667 ] mass: 12.010700 reduced_to: 109 - symbol: C # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.792532106666667 ] mass: 12.010700 reduced_to: 109 - symbol: C # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.792532106666667 ] mass: 12.010700 reduced_to: 109 - symbol: C # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.792532106666667 ] mass: 12.010700 reduced_to: 109 - symbol: C # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.792532106666667 ] mass: 12.010700 reduced_to: 109born_effective_charge:- # 1 (K) - [ 1.210631750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.210631750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.310851430000000 ]- # 2 (K) - [ 1.210631750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.210631750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.310851430000000 ]- # 3 (Pt) - [ -1.300909820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.300909820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.508417410000000 ]- # 4 (C) - [ -0.560176850000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.560176840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.443357280000000 ]- # 5 (C) - [ -0.560176850000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.560176840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.443357280000000 ]dielectric_constant: - [ 3.485174080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.485174080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 35.501681720000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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