# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/48df8b4f-70e2-4df7-bbfa-f8ae84759119/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 AuSeBr / Pnma (62) / materials id 27199](https://mdr.nims.go.jp/datasets/1486a9ef-7b4e-4603-bec4-d1aa3e519489) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.843474060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.770710859999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.529632990000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.076827930000000, 0.880178480000000, 0.618739360000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.576827930000000, 0.619821520000000, 0.881260640000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.923172070000000, 0.380178480000000, 0.381260640000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.076827930000000, 0.619821520000000, 0.618739360000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.576827930000000, 0.880178480000000, 0.881260640000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.423172070000000, 0.380178480000000, 0.118739360000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.923172070000000, 0.119821520000000, 0.381260640000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.423172070000000, 0.119821520000000, 0.118739360000000 ] mass: 78.960000 - symbol: Br # 9 coordinates: [ 0.414894440000000, 0.400983290000000, 0.631898520000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.585105560000000, 0.900983290000000, 0.368101480000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.085105560000000, 0.599016710000000, 0.131898520000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.085105560000000, 0.900983290000000, 0.131898520000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.914894440000000, 0.400983290000000, 0.868101480000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.414894440000000, 0.099016710000000, 0.631898520000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.914894440000000, 0.099016710000000, 0.868101480000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.585105560000000, 0.599016710000000, 0.368101480000000 ] mass: 79.904000 - symbol: Au # 17 coordinates: [ 0.826453110000000, 0.750000000000000, 0.748282970000000 ] mass: 196.966569 - symbol: Au # 18 coordinates: [ 0.326453110000000, 0.750000000000000, 0.751717030000000 ] mass: 196.966569 - symbol: Au # 19 coordinates: [ 0.673546890000000, 0.250000000000000, 0.248282970000000 ] mass: 196.966569 - symbol: Au # 20 coordinates: [ 0.173546890000000, 0.250000000000000, 0.251717030000000 ] mass: 196.966569 - symbol: Au # 21 coordinates: [ 0.083312380000000, 0.750000000000000, 0.362221230000000 ] mass: 196.966569 - symbol: Au # 22 coordinates: [ 0.583312380000000, 0.750000000000000, 0.137778770000000 ] mass: 196.966569 - symbol: Au # 23 coordinates: [ 0.416687620000000, 0.250000000000000, 0.862221230000000 ] mass: 196.966569 - symbol: Au # 24 coordinates: [ 0.916687620000000, 0.250000000000000, 0.637778770000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.146124613205592, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.084956636170400, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.132808597886256 ] # c*unit_cell: lattice: - [ 6.843474060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.770710859999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.529632990000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.076827930000000, 0.880178480000000, 0.618739360000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.576827930000000, 0.619821520000000, 0.881260640000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.923172070000000, 0.380178480000000, 0.381260640000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.076827930000000, 0.619821520000000, 0.618739360000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.576827930000000, 0.880178480000000, 0.881260640000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.423172070000000, 0.380178480000000, 0.118739360000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.923172070000000, 0.119821520000000, 0.381260640000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.423172070000000, 0.119821520000000, 0.118739360000000 ] mass: 78.960000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.414894440000000, 0.400983290000000, 0.631898520000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.585105560000000, 0.900983290000000, 0.368101480000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.085105560000000, 0.599016710000000, 0.131898520000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.085105560000000, 0.900983290000000, 0.131898520000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.914894440000000, 0.400983290000000, 0.868101480000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.414894440000000, 0.099016710000000, 0.631898520000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.914894440000000, 0.099016710000000, 0.868101480000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.585105560000000, 0.599016710000000, 0.368101480000000 ] mass: 79.904000 reduced_to: 16 - symbol: Au # 17 coordinates: [ 0.826453110000000, 0.750000000000000, 0.748282970000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 18 coordinates: [ 0.326453110000000, 0.750000000000000, 0.751717030000000 ] mass: 196.966569 reduced_to: 18 - symbol: Au # 19 coordinates: [ 0.673546890000000, 0.250000000000000, 0.248282970000000 ] mass: 196.966569 reduced_to: 19 - symbol: Au # 20 coordinates: [ 0.173546890000000, 0.250000000000000, 0.251717030000000 ] mass: 196.966569 reduced_to: 20 - symbol: Au # 21 coordinates: [ 0.083312380000000, 0.750000000000000, 0.362221230000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 22 coordinates: [ 0.583312380000000, 0.750000000000000, 0.137778770000000 ] mass: 196.966569 reduced_to: 22 - symbol: Au # 23 coordinates: [ 0.416687620000000, 0.250000000000000, 0.862221230000000 ] mass: 196.966569 reduced_to: 23 - symbol: Au # 24 coordinates: [ 0.916687620000000, 0.250000000000000, 0.637778770000000 ] mass: 196.966569 reduced_to: 24supercell: lattice: - [ 13.686948120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.770710859999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.059265979999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.038413965000000, 0.880178480000000, 0.309369680000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.538413965000000, 0.880178480000000, 0.309369680000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.038413965000000, 0.880178480000000, 0.809369680000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.538413965000000, 0.880178480000000, 0.809369680000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.288413965000000, 0.619821520000000, 0.440630320000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.788413965000000, 0.619821520000000, 0.440630320000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 7 coordinates: [ 0.288413965000000, 0.619821520000000, 0.940630320000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 8 coordinates: [ 0.788413965000000, 0.619821520000000, 0.940630320000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 9 coordinates: [ 0.461586035000000, 0.380178480000000, 0.190630320000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.961586035000000, 0.380178480000000, 0.190630320000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.461586035000000, 0.380178480000000, 0.690630320000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 12 coordinates: [ 0.961586035000000, 0.380178480000000, 0.690630320000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 13 coordinates: [ 0.038413965000000, 0.619821520000000, 0.309369680000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.538413965000000, 0.619821520000000, 0.309369680000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.038413965000000, 0.619821520000000, 0.809369680000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 16 coordinates: [ 0.538413965000000, 0.619821520000000, 0.809369680000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.288413965000000, 0.880178480000000, 0.440630320000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.788413965000000, 0.880178480000000, 0.440630320000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.288413965000000, 0.880178480000000, 0.940630320000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.788413965000000, 0.880178480000000, 0.940630320000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.211586035000000, 0.380178480000000, 0.059369680000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.711586035000000, 0.380178480000000, 0.059369680000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.211586035000000, 0.380178480000000, 0.559369680000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.711586035000000, 0.380178480000000, 0.559369680000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.461586035000000, 0.119821520000000, 0.190630320000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.961586035000000, 0.119821520000000, 0.190630320000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.461586035000000, 0.119821520000000, 0.690630320000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.961586035000000, 0.119821520000000, 0.690630320000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.211586035000000, 0.119821520000000, 0.059369680000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.711586035000000, 0.119821520000000, 0.059369680000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.211586035000000, 0.119821520000000, 0.559369680000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.711586035000000, 0.119821520000000, 0.559369680000000 ] mass: 78.960000 reduced_to: 29 - symbol: Br # 33 coordinates: [ 0.207447220000000, 0.400983290000000, 0.315949260000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.707447220000000, 0.400983290000000, 0.315949260000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.207447220000000, 0.400983290000000, 0.815949260000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.707447220000000, 0.400983290000000, 0.815949260000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.292552780000000, 0.900983290000000, 0.184050740000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.792552780000000, 0.900983290000000, 0.184050740000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.292552780000000, 0.900983290000000, 0.684050740000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.792552780000000, 0.900983290000000, 0.684050740000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.042552780000000, 0.599016710000000, 0.065949260000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.542552780000000, 0.599016710000000, 0.065949260000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.042552780000000, 0.599016710000000, 0.565949260000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.542552780000000, 0.599016710000000, 0.565949260000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.042552780000000, 0.900983290000000, 0.065949260000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.542552780000000, 0.900983290000000, 0.065949260000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.042552780000000, 0.900983290000000, 0.565949260000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 48 coordinates: [ 0.542552780000000, 0.900983290000000, 0.565949260000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.457447220000000, 0.400983290000000, 0.434050740000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.957447220000000, 0.400983290000000, 0.434050740000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.457447220000000, 0.400983290000000, 0.934050740000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.957447220000000, 0.400983290000000, 0.934050740000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.207447220000000, 0.099016710000000, 0.315949260000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.707447220000000, 0.099016710000000, 0.315949260000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.207447220000000, 0.099016710000000, 0.815949260000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.707447220000000, 0.099016710000000, 0.815949260000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.457447220000000, 0.099016710000000, 0.434050740000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.957447220000000, 0.099016710000000, 0.434050740000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.457447220000000, 0.099016710000000, 0.934050740000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.957447220000000, 0.099016710000000, 0.934050740000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.292552780000000, 0.599016710000000, 0.184050740000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.792552780000000, 0.599016710000000, 0.184050740000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.292552780000000, 0.599016710000000, 0.684050740000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.792552780000000, 0.599016710000000, 0.684050740000000 ] mass: 79.904000 reduced_to: 61 - symbol: Au # 65 coordinates: [ 0.413226555000000, 0.750000000000000, 0.374141485000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 66 coordinates: [ 0.913226555000000, 0.750000000000000, 0.374141485000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 67 coordinates: [ 0.413226555000000, 0.750000000000000, 0.874141485000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 68 coordinates: [ 0.913226555000000, 0.750000000000000, 0.874141485000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 69 coordinates: [ 0.163226555000000, 0.750000000000000, 0.375858515000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 70 coordinates: [ 0.663226555000000, 0.750000000000000, 0.375858515000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 71 coordinates: [ 0.163226555000000, 0.750000000000000, 0.875858515000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 72 coordinates: [ 0.663226555000000, 0.750000000000000, 0.875858515000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 73 coordinates: [ 0.336773445000000, 0.250000000000000, 0.124141485000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 74 coordinates: [ 0.836773445000000, 0.250000000000000, 0.124141485000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 75 coordinates: [ 0.336773445000000, 0.250000000000000, 0.624141485000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 76 coordinates: [ 0.836773445000000, 0.250000000000000, 0.624141485000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 77 coordinates: [ 0.086773445000000, 0.250000000000000, 0.125858515000000 ] mass: 196.966569 reduced_to: 77 - symbol: Au # 78 coordinates: [ 0.586773445000000, 0.250000000000000, 0.125858515000000 ] mass: 196.966569 reduced_to: 77 - symbol: Au # 79 coordinates: [ 0.086773445000000, 0.250000000000000, 0.625858515000000 ] mass: 196.966569 reduced_to: 77 - symbol: Au # 80 coordinates: [ 0.586773445000000, 0.250000000000000, 0.625858515000000 ] mass: 196.966569 reduced_to: 77 - symbol: Au # 81 coordinates: [ 0.041656190000000, 0.750000000000000, 0.181110615000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 82 coordinates: [ 0.541656190000000, 0.750000000000000, 0.181110615000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 83 coordinates: [ 0.041656190000000, 0.750000000000000, 0.681110615000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 84 coordinates: [ 0.541656190000000, 0.750000000000000, 0.681110615000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 85 coordinates: [ 0.291656190000000, 0.750000000000000, 0.068889385000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 86 coordinates: [ 0.791656190000000, 0.750000000000000, 0.068889385000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 87 coordinates: [ 0.291656190000000, 0.750000000000000, 0.568889385000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 88 coordinates: [ 0.791656190000000, 0.750000000000000, 0.568889385000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 89 coordinates: [ 0.208343810000000, 0.250000000000000, 0.431110615000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 90 coordinates: [ 0.708343810000000, 0.250000000000000, 0.431110615000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 91 coordinates: [ 0.208343810000000, 0.250000000000000, 0.931110615000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 92 coordinates: [ 0.708343810000000, 0.250000000000000, 0.931110615000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 93 coordinates: [ 0.458343810000000, 0.250000000000000, 0.318889385000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 94 coordinates: [ 0.958343810000000, 0.250000000000000, 0.318889385000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 95 coordinates: [ 0.458343810000000, 0.250000000000000, 0.818889385000000 ] mass: 196.966569 reduced_to: 93 - symbol: Au # 96 coordinates: [ 0.958343810000000, 0.250000000000000, 0.818889385000000 ] mass: 196.966569 reduced_to: 93born_effective_charge:- # 1 (Se) - [ -0.470007890000000, 0.133039030000000, -0.166836810000000 ] - [ 0.029972270000000, 1.262454790000000, 0.319835310000000 ] - [ -0.019663020000000, 0.676192860000000, -0.082428780000000 ]- # 2 (Se) - [ -0.470007890000000, -0.133039030000000, 0.166836810000000 ] - [ -0.029972270000000, 1.262454790000000, 0.319835310000000 ] - [ 0.019663020000000, 0.676192860000000, -0.082428780000000 ]- # 3 (Se) - [ -0.470007890000000, -0.133039030000000, -0.166836810000000 ] - [ -0.029972270000000, 1.262454790000000, -0.319835310000000 ] - [ -0.019663020000000, -0.676192860000000, -0.082428780000000 ]- # 4 (Se) - [ -0.470007890000000, -0.133039030000000, -0.166836810000000 ] - [ -0.029972270000000, 1.262454790000000, -0.319835310000000 ] - [ -0.019663020000000, -0.676192860000000, -0.082428780000000 ]- # 5 (Se) - [ -0.470007890000000, 0.133039030000000, 0.166836810000000 ] - [ 0.029972270000000, 1.262454790000000, -0.319835310000000 ] - [ 0.019663020000000, -0.676192860000000, -0.082428780000000 ]- # 6 (Se) - [ -0.470007890000000, -0.133039030000000, 0.166836810000000 ] - [ -0.029972270000000, 1.262454790000000, 0.319835310000000 ] - [ 0.019663020000000, 0.676192860000000, -0.082428780000000 ]- # 7 (Se) - [ -0.470007890000000, 0.133039030000000, -0.166836810000000 ] - [ 0.029972270000000, 1.262454790000000, 0.319835310000000 ] - [ -0.019663020000000, 0.676192860000000, -0.082428780000000 ]- # 8 (Se) - [ -0.470007890000000, 0.133039030000000, 0.166836810000000 ] - [ 0.029972270000000, 1.262454790000000, -0.319835310000000 ] - [ 0.019663020000000, -0.676192860000000, -0.082428780000000 ]- # 9 (Br) - [ -0.935981920000000, 0.250888420000000, -0.427449830000000 ] - [ -0.003402770000000, -1.831567000000000, 0.340464630000000 ] - [ -0.384866960000000, 0.739429560000000, -1.693940180000000 ]- # 10 (Br) - [ -0.935981920000000, -0.250888420000000, -0.427449830000000 ] - [ 0.003402770000000, -1.831567000000000, -0.340464630000000 ] - [ -0.384866960000000, -0.739429560000000, -1.693940180000000 ]- # 11 (Br) - [ -0.935981920000000, 0.250888420000000, 0.427449830000000 ] - [ -0.003402770000000, -1.831567000000000, -0.340464630000000 ] - [ 0.384866960000000, -0.739429560000000, -1.693940180000000 ]- # 12 (Br) - [ -0.935981920000000, -0.250888420000000, 0.427449830000000 ] - [ 0.003402770000000, -1.831567000000000, 0.340464630000000 ] - [ 0.384866960000000, 0.739429560000000, -1.693940180000000 ]- # 13 (Br) - [ -0.935981920000000, 0.250888420000000, 0.427449830000000 ] - [ -0.003402770000000, -1.831567000000000, -0.340464630000000 ] - [ 0.384866960000000, -0.739429560000000, -1.693940180000000 ]- # 14 (Br) - [ -0.935981920000000, -0.250888420000000, -0.427449830000000 ] - [ 0.003402770000000, -1.831567000000000, -0.340464630000000 ] - [ -0.384866960000000, -0.739429560000000, -1.693940180000000 ]- # 15 (Br) - [ -0.935981920000000, -0.250888420000000, 0.427449830000000 ] - [ 0.003402770000000, -1.831567000000000, 0.340464630000000 ] - [ 0.384866960000000, 0.739429560000000, -1.693940180000000 ]- # 16 (Br) - [ -0.935981920000000, 0.250888420000000, -0.427449830000000 ] - [ -0.003402770000000, -1.831567000000000, 0.340464630000000 ] - [ -0.384866960000000, 0.739429560000000, -1.693940180000000 ]- # 17 (Au) - [ 2.229276760000000, 0.000000000000000, -0.753141120000000 ] - [ 0.000000000000000, 0.047963230000000, 0.000000000000000 ] - [ -0.578036080000000, 0.000000000000000, 1.455028820000000 ]- # 18 (Au) - [ 2.229276760000000, 0.000000000000000, 0.753141120000000 ] - [ 0.000000000000000, 0.047963230000000, 0.000000000000000 ] - [ 0.578036080000000, 0.000000000000000, 1.455028820000000 ]- # 19 (Au) - [ 2.229276760000000, 0.000000000000000, 0.753141120000000 ] - [ 0.000000000000000, 0.047963230000000, 0.000000000000000 ] - [ 0.578036080000000, 0.000000000000000, 1.455028820000000 ]- # 20 (Au) - [ 2.229276760000000, 0.000000000000000, -0.753141120000000 ] - [ 0.000000000000000, 0.047963230000000, 0.000000000000000 ] - [ -0.578036080000000, 0.000000000000000, 1.455028820000000 ]- # 21 (Au) - [ 0.582702860000000, 0.000000000000000, -0.208983530000000 ] - [ 0.000000000000000, 1.090261190000000, 0.000000000000000 ] - [ -0.436270670000000, 0.000000000000000, 2.097709090000000 ]- # 22 (Au) - [ 0.582702860000000, 0.000000000000000, 0.208983530000000 ] - [ 0.000000000000000, 1.090261190000000, 0.000000000000000 ] - [ 0.436270670000000, 0.000000000000000, 2.097709090000000 ]- # 23 (Au) - [ 0.582702860000000, 0.000000000000000, 0.208983530000000 ] - 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