# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fa577585-b7dc-49a0-846a-f81df62e6b0f/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 CrAuS2 / R-3m (166) / materials id 7113](https://mdr.nims.go.jp/datasets/6586e554-38db-4dc1-88b5-3555bee9080e) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.550935033333334, 0.895432759999999, 7.497778553333325 ] # a - [ -1.550935036666665, 0.895432759999999, 7.497778553333325 ] # b - [ 0.000000003333335, -1.790865520000001, 7.497778553333325 ] # c points: - symbol: S # 1 coordinates: [ 0.104109800000000, 0.104109800000000, 0.104109800000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.895890200000000, 0.895890200000003, 0.895890200000000 ] mass: 32.065000 - symbol: Cr # 3 coordinates: [ 0.500000000000000, 0.499999990000003, 0.500000000000000 ] mass: 51.996100 - symbol: Au # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.322386166226492, 0.186129740444137, 0.044457612473116 ] # a* - [ -0.322386166226492, 0.186129739244024, 0.044457612473116 ] # b* - [ 0.000000000000000, -0.372259479688160, 0.044457612473116 ] # c*unit_cell: lattice: - [ 3.101870070000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.550935040000000, 2.686298280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.493335660000000 ] # c points: - symbol: S # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.104109800000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.895890200000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.437443140000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.229223530000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.770776470000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562556860000000 ] mass: 32.065000 reduced_to: 2 - symbol: Cr # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 51.996100 reduced_to: 7 - symbol: Cr # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 51.996100 reduced_to: 7 - symbol: Cr # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 51.996100 reduced_to: 7 - symbol: Au # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 10 - symbol: Au # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 196.966569 reduced_to: 10 - symbol: Au # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 196.966569 reduced_to: 10supercell: lattice: - [ 9.305610209999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.652805120000000, 8.058894840000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.493335660000000 ] # c points: - symbol: S # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.104109800000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.104109800000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.104109800000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.104109800000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.104109800000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.104109800000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.104109800000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.104109800000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.104109800000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.895890200000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.895890200000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.895890200000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.895890200000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.895890200000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.895890200000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.895890200000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.895890200000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.895890200000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.437443140000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.437443140000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.437443140000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.437443140000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.437443140000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.437443140000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.437443140000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.437443140000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.437443140000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.229223530000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.229223530000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.229223530000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.229223530000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.229223530000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.229223530000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.229223530000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.229223530000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.229223530000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.770776470000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.770776470000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.770776470000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.770776470000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.770776470000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.770776470000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.770776470000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.770776470000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.770776470000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.562556860000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.562556860000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.562556860000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.562556860000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.562556860000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.562556860000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.562556860000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.562556860000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.562556860000000 ] mass: 32.065000 reduced_to: 10 - symbol: Cr # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 51.996100 reduced_to: 55 - symbol: Cr # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 51.996100 reduced_to: 55 - symbol: Au # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 196.966569 reduced_to: 82 - symbol: Au # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 196.966569 reduced_to: 82born_effective_charge:- # 1 (S) - [ 2.813986500000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.813986500000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.984549380000000 ]- # 2 (S) - [ 2.813986500000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.813986500000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.984549380000000 ]- # 3 (Cr) - [ -6.727931190000001, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.727931190000001, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.190930180000000 ]- # 4 (Au) - [ 1.099958180000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.099958180000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.221831420000000 ]dielectric_constant: - [ 167.127181580000013, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 167.127181580000013, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 59.854240689999997 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1016121900000000, 0.0009615600000000, 0.0198557100000000 ] - [ 0.0118086000000000, 0.0017220700000000, 0.0234365800000000 ] - [ 0.0114592300000000, -0.0016942400000000, 0.0184602400000000 ] - 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