# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2984ed71-294a-4b7d-8fb9-0728aa7e311a/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 KAuBr4 / P2_1/c (14) / materials id 29694](https://mdr.nims.go.jp/datasets/754c52e0-b28c-44c4-b215-df3c1d007171) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.249237590000000, 0.000000000000000, 0.082904230000000 ] # a - [ 0.000000000000000, 6.585370780000000, 0.000000000000000 ] # b - [ -1.582205220000000, 0.000000000000000, 12.555507710000001 ] # c points: - symbol: K # 1 coordinates: [ 0.291825880000000, 0.438895930000000, 0.319388250000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.291825880000000, 0.061104070000000, 0.819388250000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.708174120000000, 0.561104070000000, 0.680611750000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.708174120000000, 0.938895930000000, 0.180611750000000 ] mass: 39.098300 - symbol: Br # 5 coordinates: [ 0.827890260000000, 0.761185250000000, 0.929391490000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.827890260000000, 0.738814750000000, 0.429391490000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.172109740000000, 0.238814750000000, 0.070608510000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.172109740000000, 0.261185250000000, 0.570608510000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.636830720000000, 0.294608370000000, 0.448915960000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.363169280000000, 0.794608370000000, 0.051084040000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.363169280000000, 0.705391630000000, 0.551084040000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.636830720000000, 0.205391630000000, 0.948915960000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.409903600000000, 0.935883710000000, 0.313356990000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.590096400000000, 0.435883710000000, 0.186643010000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.590096400000000, 0.064116290000000, 0.686643010000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.409903600000000, 0.564116290000000, 0.813356990000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.998014170000000, 0.147304240000000, 0.323293020000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.001985830000000, 0.647304240000000, 0.176706980000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.001985830000000, 0.852695760000000, 0.676706980000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.998014170000000, 0.352695760000000, 0.823293020000000 ] mass: 79.904000 - symbol: Au # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.107995035346339, 0.000000000000000, 0.013609191488367 ] # a* - [ 0.000000000000000, 0.151851738255503, 0.000000000000000 ] # b* - [ -0.000713093046973, 0.000000000000000, 0.079556459486156 ] # c*unit_cell: lattice: - [ 9.249237590000000, 0.000000000000000, 0.082904230000000 ] # a - [ 0.000000000000000, 6.585370780000000, 0.000000000000000 ] # b - [ -1.582205220000000, 0.000000000000000, 12.555507710000001 ] # c points: - symbol: K # 1 coordinates: [ 0.291825880000000, 0.438895930000000, 0.319388250000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.291825880000000, 0.061104070000000, 0.819388250000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.708174120000000, 0.561104070000000, 0.680611750000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.708174120000000, 0.938895930000000, 0.180611750000000 ] mass: 39.098300 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.827890260000000, 0.761185250000000, 0.929391490000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.827890260000000, 0.738814750000000, 0.429391490000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.172109740000000, 0.238814750000000, 0.070608510000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.172109740000000, 0.261185250000000, 0.570608510000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.636830720000000, 0.294608370000000, 0.448915960000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.363169280000000, 0.794608370000000, 0.051084040000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.363169280000000, 0.705391630000000, 0.551084040000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.636830720000000, 0.205391630000000, 0.948915960000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.409903600000000, 0.935883710000000, 0.313356990000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.590096400000000, 0.435883710000000, 0.186643010000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.590096400000000, 0.064116290000000, 0.686643010000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.409903600000000, 0.564116290000000, 0.813356990000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.998014170000000, 0.147304240000000, 0.323293020000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.001985830000000, 0.647304240000000, 0.176706980000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.001985830000000, 0.852695760000000, 0.676706980000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.998014170000000, 0.352695760000000, 0.823293020000000 ] mass: 79.904000 reduced_to: 20 - symbol: Au # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 22 - symbol: Au # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 23 - symbol: Au # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 24supercell: lattice: - [ 18.498475180000000, 0.000000000000000, 0.165808460000000 ] # a - [ 0.000000000000000, 13.170741560000000, 0.000000000000000 ] # b - [ -1.582205220000000, 0.000000000000000, 12.555507710000001 ] # c points: - symbol: K # 1 coordinates: [ 0.145912940000000, 0.219447965000000, 0.319388250000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.645912940000000, 0.219447965000000, 0.319388250000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.145912940000000, 0.719447965000000, 0.319388250000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.645912940000000, 0.719447965000000, 0.319388250000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.145912940000000, 0.030552035000000, 0.819388250000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.645912940000000, 0.030552035000000, 0.819388250000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.145912940000000, 0.530552035000000, 0.819388250000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.645912940000000, 0.530552035000000, 0.819388250000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.354087060000000, 0.280552035000000, 0.680611750000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.854087060000000, 0.280552035000000, 0.680611750000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.354087060000000, 0.780552035000000, 0.680611750000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.854087060000000, 0.780552035000000, 0.680611750000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.354087060000000, 0.469447965000000, 0.180611750000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.854087060000000, 0.469447965000000, 0.180611750000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.354087060000000, 0.969447965000000, 0.180611750000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.854087060000000, 0.969447965000000, 0.180611750000000 ] mass: 39.098300 reduced_to: 13 - symbol: Br # 17 coordinates: [ 0.413945130000000, 0.380592625000000, 0.929391490000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.913945130000000, 0.380592625000000, 0.929391490000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 19 coordinates: [ 0.413945130000000, 0.880592625000000, 0.929391490000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 20 coordinates: [ 0.913945130000000, 0.880592625000000, 0.929391490000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 21 coordinates: [ 0.413945130000000, 0.369407375000000, 0.429391490000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.913945130000000, 0.369407375000000, 0.429391490000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 23 coordinates: [ 0.413945130000000, 0.869407375000000, 0.429391490000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 24 coordinates: [ 0.913945130000000, 0.869407375000000, 0.429391490000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 25 coordinates: [ 0.086054870000000, 0.119407375000000, 0.070608510000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.586054870000000, 0.119407375000000, 0.070608510000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.086054870000000, 0.619407375000000, 0.070608510000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 28 coordinates: [ 0.586054870000000, 0.619407375000000, 0.070608510000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 29 coordinates: [ 0.086054870000000, 0.130592625000000, 0.570608510000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.586054870000000, 0.130592625000000, 0.570608510000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 31 coordinates: [ 0.086054870000000, 0.630592625000000, 0.570608510000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 32 coordinates: [ 0.586054870000000, 0.630592625000000, 0.570608510000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 33 coordinates: [ 0.318415360000000, 0.147304185000000, 0.448915960000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.818415360000000, 0.147304185000000, 0.448915960000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.318415360000000, 0.647304185000000, 0.448915960000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.818415360000000, 0.647304185000000, 0.448915960000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.181584640000000, 0.397304185000000, 0.051084040000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.681584640000000, 0.397304185000000, 0.051084040000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.181584640000000, 0.897304185000000, 0.051084040000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.681584640000000, 0.897304185000000, 0.051084040000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.181584640000000, 0.352695815000000, 0.551084040000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.681584640000000, 0.352695815000000, 0.551084040000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.181584640000000, 0.852695815000000, 0.551084040000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.681584640000000, 0.852695815000000, 0.551084040000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.318415360000000, 0.102695815000000, 0.948915960000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.818415360000000, 0.102695815000000, 0.948915960000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.318415360000000, 0.602695815000000, 0.948915960000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 48 coordinates: [ 0.818415360000000, 0.602695815000000, 0.948915960000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.204951800000000, 0.467941855000000, 0.313356990000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.704951800000000, 0.467941855000000, 0.313356990000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.204951800000000, 0.967941855000000, 0.313356990000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.704951800000000, 0.967941855000000, 0.313356990000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.295048200000000, 0.217941855000000, 0.186643010000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.795048200000000, 0.217941855000000, 0.186643010000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.295048200000000, 0.717941855000000, 0.186643010000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.795048200000000, 0.717941855000000, 0.186643010000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.295048200000000, 0.032058145000000, 0.686643010000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.795048200000000, 0.032058145000000, 0.686643010000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.295048200000000, 0.532058145000000, 0.686643010000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.795048200000000, 0.532058145000000, 0.686643010000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.204951800000000, 0.282058145000000, 0.813356990000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.704951800000000, 0.282058145000000, 0.813356990000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.204951800000000, 0.782058145000000, 0.813356990000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.704951800000000, 0.782058145000000, 0.813356990000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.499007085000000, 0.073652120000000, 0.323293020000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.999007085000000, 0.073652120000000, 0.323293020000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.499007085000000, 0.573652120000000, 0.323293020000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.999007085000000, 0.573652120000000, 0.323293020000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.000992915000000, 0.323652120000000, 0.176706980000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.500992915000000, 0.323652120000000, 0.176706980000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.000992915000000, 0.823652120000000, 0.176706980000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.500992915000000, 0.823652120000000, 0.176706980000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 73 coordinates: [ 0.000992915000000, 0.426347880000000, 0.676706980000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.500992915000000, 0.426347880000000, 0.676706980000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.000992915000000, 0.926347880000000, 0.676706980000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.500992915000000, 0.926347880000000, 0.676706980000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.499007085000000, 0.176347880000000, 0.823293020000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.999007085000000, 0.176347880000000, 0.823293020000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.499007085000000, 0.676347880000000, 0.823293020000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.999007085000000, 0.676347880000000, 0.823293020000000 ] mass: 79.904000 reduced_to: 77 - symbol: Au # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 82 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 83 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 93born_effective_charge:- # 1 (K) - [ 1.216028620000000, 0.149947080000000, 0.059109040000000 ] - [ 0.136994580000000, 1.244676900000000, -0.026456480000000 ] - [ -0.011178070000000, -0.069552470000000, 1.363777460000000 ]- # 2 (K) - [ 1.216028620000000, -0.149947080000000, 0.059109040000000 ] - [ -0.136994580000000, 1.244676900000000, 0.026456480000000 ] - [ -0.011178070000000, 0.069552470000000, 1.363777460000000 ]- # 3 (K) - [ 1.216028620000000, 0.149947080000000, 0.059109040000000 ] - [ 0.136994580000000, 1.244676900000000, -0.026456480000000 ] - [ -0.011178070000000, -0.069552470000000, 1.363777460000000 ]- # 4 (K) - [ 1.216028620000000, -0.149947080000000, 0.059109040000000 ] - [ -0.136994580000000, 1.244676900000000, 0.026456480000000 ] - [ -0.011178070000000, 0.069552470000000, 1.363777460000000 ]- # 5 (Br) - [ -1.026407270000000, 0.467483150000000, -0.394799730000000 ] - [ 0.629355300000000, -0.835226670000000, 0.743389340000000 ] - [ -0.124968350000000, 0.320760070000000, -0.355199160000000 ]- # 6 (Br) - [ -1.026407270000000, -0.467483150000000, -0.394799730000000 ] - [ -0.629355300000000, -0.835226670000000, -0.743389340000000 ] - [ -0.124968350000000, -0.320760070000000, -0.355199160000000 ]- # 7 (Br) - [ -1.026407270000000, 0.467483150000000, -0.394799730000000 ] - [ 0.629355300000000, -0.835226670000000, 0.743389340000000 ] - [ -0.124968350000000, 0.320760070000000, -0.355199160000000 ]- # 8 (Br) - [ -1.026407270000000, -0.467483150000000, -0.394799730000000 ] - [ -0.629355300000000, -0.835226670000000, -0.743389340000000 ] - [ -0.124968350000000, -0.320760070000000, -0.355199160000000 ]- # 9 (Br) - [ -0.583484180000000, -0.334112410000000, 0.224699940000000 ] - [ -0.340294150000000, -0.997977960000000, 0.566369130000000 ] - [ 0.312036400000000, 0.467322170000000, -0.519996930000000 ]- # 10 (Br) - [ -0.583484180000000, 0.334112410000000, 0.224699940000000 ] - [ 0.340294150000000, -0.997977960000000, -0.566369130000000 ] - [ 0.312036400000000, -0.467322170000000, -0.519996930000000 ]- # 11 (Br) - [ -0.583484180000000, -0.334112410000000, 0.224699940000000 ] - [ -0.340294150000000, -0.997977960000000, 0.566369130000000 ] - [ 0.312036400000000, 0.467322170000000, -0.519996930000000 ]- # 12 (Br) - [ -0.583484180000000, 0.334112410000000, 0.224699940000000 ] - [ 0.340294150000000, -0.997977960000000, -0.566369130000000 ] - [ 0.312036400000000, -0.467322170000000, -0.519996930000000 ]- # 13 (Br) - [ -0.298501750000000, 0.117370560000000, -0.175108180000000 ] - [ -0.015834830000000, -0.193760340000000, -0.039995730000000 ] - [ -0.236008620000000, 0.035057500000000, -0.699680170000000 ]- # 14 (Br) - [ -0.298501750000000, -0.117370560000000, -0.175108180000000 ] - [ 0.015834830000000, -0.193760340000000, 0.039995730000000 ] - [ -0.236008620000000, -0.035057500000000, -0.699680170000000 ]- # 15 (Br) - [ -0.298501750000000, 0.117370560000000, -0.175108180000000 ] - [ -0.015834830000000, -0.193760340000000, -0.039995730000000 ] - [ -0.236008620000000, 0.035057500000000, -0.699680170000000 ]- # 16 (Br) - [ -0.298501750000000, -0.117370560000000, -0.175108180000000 ] - [ 0.015834830000000, -0.193760340000000, 0.039995730000000 ] - [ -0.236008620000000, -0.035057500000000, -0.699680170000000 ]- # 17 (Br) - [ -0.323044420000000, -0.002301130000000, 0.059663470000000 ] - [ 0.026443040000000, -0.251076570000000, 0.231543630000000 ] - [ -0.066910150000000, 0.094386620000000, -1.029111260000000 ]- # 18 (Br) - [ -0.323044420000000, 0.002301130000000, 0.059663470000000 ] - [ -0.026443040000000, -0.251076570000000, -0.231543630000000 ] - [ -0.066910150000000, -0.094386620000000, -1.029111260000000 ]- # 19 (Br) - [ -0.323044420000000, -0.002301130000000, 0.059663470000000 ] - [ 0.026443040000000, -0.251076570000000, 0.231543630000000 ] - [ -0.066910150000000, 0.094386620000000, -1.029111260000000 ]- # 20 (Br) - [ -0.323044420000000, 0.002301130000000, 0.059663470000000 ] - [ -0.026443040000000, -0.251076570000000, -0.231543630000000 ] - [ -0.066910150000000, -0.094386620000000, -1.029111260000000 ]- # 21 (Au) - [ 1.013940840000000, -0.622528010000000, 0.660616400000000 ] - [ -0.860258410000000, 0.875262090000000, -0.478895490000000 ] - [ 0.395250240000000, 0.015853140000000, 1.462206470000000 ]- # 22 (Au) - [ 1.013940840000000, 0.622528010000000, 0.660616400000000 ] - [ 0.860258410000000, 0.875262090000000, 0.478895490000000 ] - [ 0.395250240000000, -0.015853140000000, 1.462206470000000 ]- # 23 (Au) - [ 1.016877170000000, -0.592450370000000, -0.207745460000000 ] - [ -0.987435870000000, 1.191467180000000, 0.043127040000000 ] - [ -0.141192690000000, 0.317222610000000, 1.018213670000000 ]- # 24 (Au) - [ 1.016877170000000, 0.592450370000000, -0.207745460000000 ] - [ 0.987435870000000, 1.191467180000000, -0.043127040000000 ] - [ -0.141192690000000, -0.317222610000000, 1.018213670000000 ]dielectric_constant: - [ 3.965106790000000, 0.000000000000000, -0.025578640000000 ] - [ 0.000000000000000, 5.109022390000000, 0.000000000000000 ] - [ -0.025587440000000, 0.000000000000000, 5.891953730000000 ]displacements:- atom: 1 displacement: [ 0.0099995983152489, 0.0000000000000000, 0.0000896299819924 ] forces: - [ -0.0140171500000000, -0.0012463300000000, -0.0017901000000000 ] - [ 0.0001695500000000, -0.0002645600000000, 0.0002139900000000 ] - [ -0.0004989700000000, -0.0003161800000000, 0.0000901900000000 ] - [ 0.0000971900000000, -0.0002555200000000, 0.0002030100000000 ] - [ -0.0007226900000000, 0.0003286200000000, 0.0000102800000000 ] - 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