# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/00474a82-4970-427d-8bb9-bdc48fe9423f/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 K2SbAu / Cmcm (63) / materials id 867335](https://mdr.nims.go.jp/datasets/cd37c2de-338e-4f76-8e8a-06e3491dd8c3) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.232206460000000, -3.897393590000000, 0.000000000000000 ] # a - [ 5.232206460000000, 3.897393590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.497933780000000 ] # c points: - symbol: K # 1 coordinates: [ 0.838406120000000, 0.503306780000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.503306780000000, 0.838406120000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.496693220000000, 0.161593880000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.161593880000000, 0.496693220000000, 0.750000000000000 ] mass: 39.098300 - symbol: Sb # 5 coordinates: [ 0.732437830000000, 0.267562170000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 6 coordinates: [ 0.267562170000000, 0.732437830000000, 0.250000000000000 ] mass: 121.760000 - symbol: Au # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.095561978263373, -0.128290866306885, 0.000000000000000 ] # a* - [ 0.095561978263373, 0.128290866306885, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.153895074012281 ] # c*unit_cell: lattice: - [ 10.464412919999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.794787180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.497933780000000 ] # c points: - symbol: K # 1 coordinates: [ 0.670856450000000, 0.832450330000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.670856450000000, 0.167549670000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.329143550000000, 0.832450330000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.329143550000000, 0.167549670000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.170856450000000, 0.332450330000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.170856450000000, 0.667549670000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 7 coordinates: [ 0.829143550000000, 0.332450330000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 8 coordinates: [ 0.829143550000000, 0.667549670000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: Sb # 9 coordinates: [ 0.500000000000000, 0.767562170000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.500000000000000, 0.232437830000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 11 coordinates: [ 0.000000000000000, 0.267562170000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 12 coordinates: [ 0.000000000000000, 0.732437830000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 10 - symbol: Au # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 14 - symbol: Au # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 14supercell: lattice: - [ 20.928825839999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.589574360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.995867560000001 ] # c points: - symbol: K # 1 coordinates: [ 0.335428225000000, 0.416225165000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.835428225000000, 0.416225165000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.335428225000000, 0.916225165000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.835428225000000, 0.916225165000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.335428225000000, 0.416225165000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.835428225000000, 0.416225165000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.335428225000000, 0.916225165000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.835428225000000, 0.916225165000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.335428225000000, 0.083774835000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.835428225000000, 0.083774835000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.335428225000000, 0.583774835000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.835428225000000, 0.583774835000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.335428225000000, 0.083774835000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.835428225000000, 0.083774835000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.335428225000000, 0.583774835000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.835428225000000, 0.583774835000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 17 coordinates: [ 0.164571775000000, 0.416225165000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.664571775000000, 0.416225165000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.164571775000000, 0.916225165000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.664571775000000, 0.916225165000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.164571775000000, 0.416225165000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 22 coordinates: [ 0.664571775000000, 0.416225165000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 23 coordinates: [ 0.164571775000000, 0.916225165000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - 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symbol: K # 33 coordinates: [ 0.085428225000000, 0.166225165000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 34 coordinates: [ 0.585428225000000, 0.166225165000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 35 coordinates: [ 0.085428225000000, 0.666225165000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 36 coordinates: [ 0.585428225000000, 0.666225165000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 37 coordinates: [ 0.085428225000000, 0.166225165000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 38 coordinates: [ 0.585428225000000, 0.166225165000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 39 coordinates: [ 0.085428225000000, 0.666225165000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 40 coordinates: [ 0.585428225000000, 0.666225165000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 41 coordinates: [ 0.085428225000000, 0.333774835000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 42 coordinates: [ 0.585428225000000, 0.333774835000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 43 coordinates: [ 0.085428225000000, 0.833774835000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 44 coordinates: [ 0.585428225000000, 0.833774835000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 45 coordinates: [ 0.085428225000000, 0.333774835000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 46 coordinates: [ 0.585428225000000, 0.333774835000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 47 coordinates: [ 0.085428225000000, 0.833774835000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 48 coordinates: [ 0.585428225000000, 0.833774835000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 49 coordinates: [ 0.414571775000000, 0.166225165000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 50 coordinates: [ 0.914571775000000, 0.166225165000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 51 coordinates: [ 0.414571775000000, 0.666225165000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 52 coordinates: [ 0.914571775000000, 0.666225165000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 53 coordinates: [ 0.414571775000000, 0.166225165000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 54 coordinates: [ 0.914571775000000, 0.166225165000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 55 coordinates: [ 0.414571775000000, 0.666225165000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 56 coordinates: [ 0.914571775000000, 0.666225165000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 57 coordinates: [ 0.414571775000000, 0.333774835000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 58 coordinates: [ 0.914571775000000, 0.333774835000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 59 coordinates: [ 0.414571775000000, 0.833774835000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 60 coordinates: [ 0.914571775000000, 0.833774835000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 61 coordinates: [ 0.414571775000000, 0.333774835000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 62 coordinates: [ 0.914571775000000, 0.333774835000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 63 coordinates: [ 0.414571775000000, 0.833774835000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 64 coordinates: [ 0.914571775000000, 0.833774835000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: Sb # 65 coordinates: [ 0.250000000000000, 0.383781085000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 66 coordinates: [ 0.750000000000000, 0.383781085000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 67 coordinates: [ 0.250000000000000, 0.883781085000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 68 coordinates: [ 0.750000000000000, 0.883781085000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 69 coordinates: [ 0.250000000000000, 0.383781085000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 70 coordinates: [ 0.750000000000000, 0.383781085000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 71 coordinates: [ 0.250000000000000, 0.883781085000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 72 coordinates: [ 0.750000000000000, 0.883781085000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 73 coordinates: [ 0.250000000000000, 0.116218915000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.750000000000000, 0.116218915000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.250000000000000, 0.616218915000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.750000000000000, 0.616218915000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 77 coordinates: [ 0.250000000000000, 0.116218915000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 78 coordinates: [ 0.750000000000000, 0.116218915000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 79 coordinates: [ 0.250000000000000, 0.616218915000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 80 coordinates: [ 0.750000000000000, 0.616218915000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 81 coordinates: [ 0.000000000000000, 0.133781085000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 82 coordinates: [ 0.500000000000000, 0.133781085000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 83 coordinates: [ 0.000000000000000, 0.633781085000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 84 coordinates: [ 0.500000000000000, 0.633781085000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 85 coordinates: [ 0.000000000000000, 0.133781085000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 86 coordinates: [ 0.500000000000000, 0.133781085000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 87 coordinates: [ 0.000000000000000, 0.633781085000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 88 coordinates: [ 0.500000000000000, 0.633781085000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 89 coordinates: [ 0.000000000000000, 0.366218915000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 90 coordinates: [ 0.500000000000000, 0.366218915000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 91 coordinates: [ 0.000000000000000, 0.866218915000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 92 coordinates: [ 0.500000000000000, 0.866218915000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 93 coordinates: [ 0.000000000000000, 0.366218915000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 94 coordinates: [ 0.500000000000000, 0.366218915000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 95 coordinates: [ 0.000000000000000, 0.866218915000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 96 coordinates: [ 0.500000000000000, 0.866218915000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Au # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 121 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 122 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 123 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 124 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 125 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 126 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 127 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 128 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 105born_effective_charge:- # 1 (K) - [ 1.179610690000000, 0.066474180000000, 0.000000000000000 ] - [ 0.298087490000000, 1.184901180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.154952500000000 ]- # 2 (K) - [ 1.179610690000000, -0.066474180000000, 0.000000000000000 ] - [ -0.298087490000000, 1.184901180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.154952500000000 ]- # 3 (K) - [ 1.179610690000000, -0.066474180000000, 0.000000000000000 ] - [ -0.298087490000000, 1.184901180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.154952500000000 ]- # 4 (K) - [ 1.179610690000000, 0.066474180000000, 0.000000000000000 ] - [ 0.298087490000000, 1.184901180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.154952500000000 ]- # 5 (Sb) - [ -1.399418550000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.032908360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.674261310000000 ]- # 6 (Sb) - [ -1.399418550000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.032908360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.674261310000000 ]- # 7 (Au) - 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