# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/efcad548-2a34-4e96-8b33-6523ee1bc42c/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 KPAuSe3 / C2/m (12) / materials id 862850](https://mdr.nims.go.jp/datasets/b1c9c54e-2b71-46fb-9ea9-164af46f3e15) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.945564970000000, -3.617496660000000, -0.037891660000000 ] # a - [ 5.945564970000000, 3.617496660000000, -0.037891660000000 ] # b - [ -3.320845500000000, 0.000000000000000, 7.357646400000000 ] # c points: - symbol: K # 1 coordinates: [ 0.697520080000000, 0.697520080000000, 0.749059600000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.302479920000000, 0.302479920000000, 0.250940400000000 ] mass: 39.098300 - symbol: P # 3 coordinates: [ 0.023853000000000, 0.023853000000000, 0.650318080000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.976147000000000, 0.976147000000000, 0.349681920000000 ] mass: 30.973762 - symbol: Au # 5 coordinates: [ 0.733924560000000, 0.266075440000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 6 coordinates: [ 0.266075440000000, 0.733924560000000, 0.000000000000000 ] mass: 196.966569 - symbol: Se # 7 coordinates: [ 0.222424120000000, 0.222424120000000, 0.800290560000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.668038850000000, 0.174242030000000, 0.672556970000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.174242030000000, 0.668038850000000, 0.672556970000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.825757970000000, 0.331961150000000, 0.327443030000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.331961150000000, 0.825757970000000, 0.327443030000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.777575880000000, 0.777575880000000, 0.199709440000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.084338895946320, -0.138217128305517, 0.038066037405427 ] # a* - [ 0.084338895946320, 0.138217128305517, 0.038066037405427 ] # b* - [ 0.000868685608478, 0.000000000000000, 0.136305105759612 ] # c*unit_cell: lattice: - [ 11.891129940000001, 0.000000000000000, -0.075783320000000 ] # a - [ 0.000000000000000, 7.234993320000000, 0.000000000000000 ] # b - [ -3.320845500000000, 0.000000000000000, 7.357646400000000 ] # c points: - symbol: K # 1 coordinates: [ 0.697520080000000, 0.000000000000000, 0.749059600000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.302479920000000, 0.000000000000000, 0.250940400000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.197520080000000, 0.500000000000000, 0.749059600000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.802479920000000, 0.500000000000000, 0.250940400000000 ] mass: 39.098300 reduced_to: 2 - symbol: P # 5 coordinates: [ 0.023853000000000, 0.000000000000000, 0.650318080000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.976147000000000, 0.000000000000000, 0.349681920000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.523853000000000, 0.500000000000000, 0.650318080000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.476147000000000, 0.500000000000000, 0.349681920000000 ] mass: 30.973762 reduced_to: 6 - symbol: Au # 9 coordinates: [ 0.500000000000000, 0.766075440000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 10 coordinates: [ 0.500000000000000, 0.233924560000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 10 - symbol: Au # 11 coordinates: [ 0.000000000000000, 0.266075440000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 12 coordinates: [ 0.000000000000000, 0.733924560000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 10 - symbol: Se # 13 coordinates: [ 0.222424120000000, 0.000000000000000, 0.800290560000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.421140440000000, 0.753101590000000, 0.672556970000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.421140440000000, 0.246898410000000, 0.672556970000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.578859560000000, 0.753101590000000, 0.327443030000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.578859560000000, 0.246898410000000, 0.327443030000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.777575880000000, 0.000000000000000, 0.199709440000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.722424120000000, 0.500000000000000, 0.800290560000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 20 coordinates: [ 0.921140440000000, 0.253101590000000, 0.672556970000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 21 coordinates: [ 0.921140440000000, 0.746898410000000, 0.672556970000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 22 coordinates: [ 0.078859560000000, 0.253101590000000, 0.327443030000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 23 coordinates: [ 0.078859560000000, 0.746898410000000, 0.327443030000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 24 coordinates: [ 0.277575880000000, 0.500000000000000, 0.199709440000000 ] mass: 78.960000 reduced_to: 18supercell: lattice: - [ 11.891129940000001, 0.000000000000000, -0.075783320000000 ] # a - [ 0.000000000000000, 14.469986640000000, 0.000000000000000 ] # b - [ -6.641691000000000, 0.000000000000000, 14.715292800000000 ] # c points: - symbol: K # 1 coordinates: [ 0.697520080000000, 0.000000000000000, 0.374529800000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.697520080000000, 0.500000000000000, 0.374529800000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.697520080000000, 0.000000000000000, 0.874529800000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.697520080000000, 0.500000000000000, 0.874529800000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.302479920000000, 0.000000000000000, 0.125470200000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.302479920000000, 0.500000000000000, 0.125470200000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.302479920000000, 0.000000000000000, 0.625470200000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.302479920000000, 0.500000000000000, 0.625470200000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.197520080000000, 0.250000000000000, 0.374529800000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 10 coordinates: [ 0.197520080000000, 0.750000000000000, 0.374529800000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 11 coordinates: [ 0.197520080000000, 0.250000000000000, 0.874529800000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 12 coordinates: [ 0.197520080000000, 0.750000000000000, 0.874529800000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 13 coordinates: [ 0.802479920000000, 0.250000000000000, 0.125470200000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 14 coordinates: [ 0.802479920000000, 0.750000000000000, 0.125470200000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 15 coordinates: [ 0.802479920000000, 0.250000000000000, 0.625470200000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 16 coordinates: [ 0.802479920000000, 0.750000000000000, 0.625470200000000 ] mass: 39.098300 reduced_to: 5 - symbol: P # 17 coordinates: [ 0.023853000000000, 0.000000000000000, 0.325159040000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.023853000000000, 0.500000000000000, 0.325159040000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.023853000000000, 0.000000000000000, 0.825159040000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.023853000000000, 0.500000000000000, 0.825159040000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.976147000000000, 0.000000000000000, 0.174840960000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.976147000000000, 0.500000000000000, 0.174840960000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.976147000000000, 0.000000000000000, 0.674840960000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.976147000000000, 0.500000000000000, 0.674840960000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.523853000000000, 0.250000000000000, 0.325159040000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 26 coordinates: [ 0.523853000000000, 0.750000000000000, 0.325159040000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 27 coordinates: [ 0.523853000000000, 0.250000000000000, 0.825159040000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 28 coordinates: [ 0.523853000000000, 0.750000000000000, 0.825159040000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 29 coordinates: [ 0.476147000000000, 0.250000000000000, 0.174840960000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 30 coordinates: [ 0.476147000000000, 0.750000000000000, 0.174840960000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 31 coordinates: [ 0.476147000000000, 0.250000000000000, 0.674840960000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 32 coordinates: [ 0.476147000000000, 0.750000000000000, 0.674840960000000 ] mass: 30.973762 reduced_to: 21 - symbol: Au # 33 coordinates: [ 0.500000000000000, 0.383037720000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 34 coordinates: [ 0.500000000000000, 0.883037720000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 35 coordinates: [ 0.500000000000000, 0.383037720000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 36 coordinates: [ 0.500000000000000, 0.883037720000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 37 coordinates: [ 0.500000000000000, 0.116962280000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 38 coordinates: [ 0.500000000000000, 0.616962280000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 39 coordinates: [ 0.500000000000000, 0.116962280000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 40 coordinates: [ 0.500000000000000, 0.616962280000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 41 coordinates: [ 0.000000000000000, 0.133037720000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 42 coordinates: [ 0.000000000000000, 0.633037720000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 43 coordinates: [ 0.000000000000000, 0.133037720000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 44 coordinates: [ 0.000000000000000, 0.633037720000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 45 coordinates: [ 0.000000000000000, 0.366962280000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 46 coordinates: [ 0.000000000000000, 0.866962280000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 47 coordinates: [ 0.000000000000000, 0.366962280000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 48 coordinates: [ 0.000000000000000, 0.866962280000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Se # 49 coordinates: [ 0.222424120000000, 0.000000000000000, 0.400145280000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.222424120000000, 0.500000000000000, 0.400145280000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.222424120000000, 0.000000000000000, 0.900145280000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.222424120000000, 0.500000000000000, 0.900145280000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.421140440000000, 0.376550795000000, 0.336278485000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.421140440000000, 0.876550795000000, 0.336278485000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.421140440000000, 0.376550795000000, 0.836278485000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.421140440000000, 0.876550795000000, 0.836278485000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.421140440000000, 0.123449205000000, 0.336278485000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.421140440000000, 0.623449205000000, 0.336278485000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.421140440000000, 0.123449205000000, 0.836278485000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.421140440000000, 0.623449205000000, 0.836278485000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.578859560000000, 0.376550795000000, 0.163721515000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.578859560000000, 0.876550795000000, 0.163721515000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.578859560000000, 0.376550795000000, 0.663721515000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.578859560000000, 0.876550795000000, 0.663721515000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.578859560000000, 0.123449205000000, 0.163721515000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.578859560000000, 0.623449205000000, 0.163721515000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.578859560000000, 0.123449205000000, 0.663721515000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.578859560000000, 0.623449205000000, 0.663721515000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.777575880000000, 0.000000000000000, 0.099854720000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.777575880000000, 0.500000000000000, 0.099854720000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.777575880000000, 0.000000000000000, 0.599854720000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.777575880000000, 0.500000000000000, 0.599854720000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.722424120000000, 0.250000000000000, 0.400145280000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 74 coordinates: [ 0.722424120000000, 0.750000000000000, 0.400145280000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 75 coordinates: [ 0.722424120000000, 0.250000000000000, 0.900145280000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 76 coordinates: [ 0.722424120000000, 0.750000000000000, 0.900145280000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 77 coordinates: [ 0.921140440000000, 0.126550795000000, 0.336278485000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 78 coordinates: [ 0.921140440000000, 0.626550795000000, 0.336278485000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 79 coordinates: [ 0.921140440000000, 0.126550795000000, 0.836278485000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 80 coordinates: [ 0.921140440000000, 0.626550795000000, 0.836278485000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 81 coordinates: [ 0.921140440000000, 0.373449205000000, 0.336278485000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 82 coordinates: [ 0.921140440000000, 0.873449205000000, 0.336278485000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 83 coordinates: [ 0.921140440000000, 0.373449205000000, 0.836278485000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 84 coordinates: [ 0.921140440000000, 0.873449205000000, 0.836278485000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 85 coordinates: [ 0.078859560000000, 0.126550795000000, 0.163721515000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 86 coordinates: [ 0.078859560000000, 0.626550795000000, 0.163721515000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 87 coordinates: [ 0.078859560000000, 0.126550795000000, 0.663721515000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 88 coordinates: [ 0.078859560000000, 0.626550795000000, 0.663721515000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 89 coordinates: [ 0.078859560000000, 0.373449205000000, 0.163721515000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 90 coordinates: [ 0.078859560000000, 0.873449205000000, 0.163721515000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 91 coordinates: [ 0.078859560000000, 0.373449205000000, 0.663721515000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 92 coordinates: [ 0.078859560000000, 0.873449205000000, 0.663721515000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 93 coordinates: [ 0.277575880000000, 0.250000000000000, 0.099854720000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 94 coordinates: [ 0.277575880000000, 0.750000000000000, 0.099854720000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 95 coordinates: [ 0.277575880000000, 0.250000000000000, 0.599854720000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 96 coordinates: [ 0.277575880000000, 0.750000000000000, 0.599854720000000 ] mass: 78.960000 reduced_to: 69born_effective_charge:- # 1 (K) - [ 1.314688290000000, -0.000000000000000, 0.095577620000000 ] - [ 0.000000000000000, 1.452830380000000, -0.000000000000000 ] - [ -0.011697330000000, -0.000000000000000, 1.335570380000000 ]- # 2 (K) - [ 1.314688290000000, -0.000000000000000, 0.095577620000000 ] - [ 0.000000000000000, 1.452830380000000, -0.000000000000000 ] - [ -0.011697330000000, -0.000000000000000, 1.335570380000000 ]- # 3 (P) - [ 2.566591370000000, 0.000000000000000, 1.069443860000000 ] - [ -0.000000000000000, 1.975533720000000, -0.000000000000000 ] - [ -0.530926740000000, -0.000000000000000, 1.368621160000000 ]- # 4 (P) - [ 2.566591370000000, 0.000000000000000, 1.069443860000000 ] - [ -0.000000000000000, 1.975533720000000, -0.000000000000000 ] - [ -0.530926740000000, -0.000000000000000, 1.368621160000000 ]- # 5 (Au) - [ -0.291422230000000, -0.000000000000000, -0.209298300000000 ] - [ 0.000000000000000, 0.024886490000000, 0.000000000000000 ] - [ 0.076102410000000, 0.000000000000000, 0.814719520000000 ]- # 6 (Au) - [ -0.291422230000000, -0.000000000000000, -0.209298300000000 ] - [ 0.000000000000000, 0.024886490000000, 0.000000000000000 ] - [ 0.076102410000000, 0.000000000000000, 0.814719520000000 ]- # 7 (Se) - [ -2.759341510000000, -0.000000000000000, -0.929418460000000 ] - [ 0.000000000000000, -0.440153500000000, 0.000000000000000 ] - [ -0.180698040000000, -0.000000000000000, -1.360855790000000 ]- # 8 (Se) - [ -0.415257960000000, 0.252601380000000, -0.013152360000000 ] - [ 0.802621860000000, -1.506548550000000, -0.006790950000000 ] - [ 0.323609850000000, -0.138040630000000, -1.079027640000000 ]- # 9 (Se) - [ -0.415257960000000, -0.252601380000000, -0.013152360000000 ] - [ -0.802621860000000, -1.506548550000000, 0.006790950000000 ] - [ 0.323609850000000, 0.138040630000000, -1.079027640000000 ]- # 10 (Se) - [ -0.415257960000000, -0.252601380000000, -0.013152360000000 ] - [ -0.802621860000000, -1.506548550000000, 0.006790950000000 ] - [ 0.323609850000000, 0.138040630000000, -1.079027640000000 ]- # 11 (Se) - [ -0.415257960000000, 0.252601380000000, -0.013152360000000 ] - [ 0.802621860000000, -1.506548550000000, -0.006790950000000 ] - [ 0.323609850000000, -0.138040630000000, -1.079027640000000 ]- # 12 (Se) - [ -2.759341510000000, -0.000000000000001, -0.929418460000000 ] - [ 0.000000000000000, -0.440153500000000, 0.000000000000000 ] - [ -0.180698040000000, -0.000000000000000, -1.360855790000000 ]dielectric_constant: - [ 7.959217190000000, 0.000000000000000, -0.309497790000000 ] - [ 0.000000000000000, 9.057448880000001, 0.000000000000000 ] - 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