# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a1d7dc9-a61d-4647-944d-c33d969d272a/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 ZnSeO4 / Pnma (62) / materials id 778924](https://mdr.nims.go.jp/datasets/26135cb9-e097-40e7-82a0-c434d4bec6c9) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.067319090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.728006740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.923938670000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Se # 5 coordinates: [ 0.180360730000000, 0.750000000000000, 0.528558320000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.319639270000000, 0.250000000000000, 0.028558320000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.680360730000000, 0.750000000000000, 0.971441680000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.819639270000000, 0.250000000000000, 0.471441680000000 ] mass: 78.960000 - symbol: O # 9 coordinates: [ 0.125073320000000, 0.958552570000000, 0.674957560000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.122835810000000, 0.750000000000000, 0.205144040000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.125073320000000, 0.541447430000000, 0.674957560000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.133393490000000, 0.250000000000000, 0.065736970000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.366606510000000, 0.750000000000000, 0.565736970000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.377164190000000, 0.250000000000000, 0.705144040000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.374926680000000, 0.041447430000000, 0.174957560000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.374926680000000, 0.458552570000000, 0.174957560000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.625073320000000, 0.958552570000000, 0.825042440000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.622835810000000, 0.750000000000000, 0.294855960000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.625073320000000, 0.541447430000000, 0.825042440000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.633393490000000, 0.250000000000000, 0.434263030000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.866606510000000, 0.750000000000000, 0.934263030000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.874926680000000, 0.458552570000000, 0.325042440000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.877164190000000, 0.250000000000000, 0.794855960000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.874926680000000, 0.041447430000000, 0.325042440000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.110286181623724, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.148632431364063, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.203089450746550 ] # c*unit_cell: lattice: - [ 9.067319090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.728006740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.923938670000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.180360730000000, 0.750000000000000, 0.528558320000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.319639270000000, 0.250000000000000, 0.028558320000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.680360730000000, 0.750000000000000, 0.971441680000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.819639270000000, 0.250000000000000, 0.471441680000000 ] mass: 78.960000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.125073320000000, 0.958552570000000, 0.674957560000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.122835810000000, 0.750000000000000, 0.205144040000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.125073320000000, 0.541447430000000, 0.674957560000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.133393490000000, 0.250000000000000, 0.065736970000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.366606510000000, 0.750000000000000, 0.565736970000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.377164190000000, 0.250000000000000, 0.705144040000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.374926680000000, 0.041447430000000, 0.174957560000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.374926680000000, 0.458552570000000, 0.174957560000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.625073320000000, 0.958552570000000, 0.825042440000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.622835810000000, 0.750000000000000, 0.294855960000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.625073320000000, 0.541447430000000, 0.825042440000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.633393490000000, 0.250000000000000, 0.434263030000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.866606510000000, 0.750000000000000, 0.934263030000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.874926680000000, 0.458552570000000, 0.325042440000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.877164190000000, 0.250000000000000, 0.794855960000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.874926680000000, 0.041447430000000, 0.325042440000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 9.067319090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.456013479999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.847877340000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.180360730000000, 0.375000000000000, 0.264279160000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.180360730000000, 0.875000000000000, 0.264279160000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.180360730000000, 0.375000000000000, 0.764279160000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.180360730000000, 0.875000000000000, 0.764279160000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.319639270000000, 0.125000000000000, 0.014279160000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.319639270000000, 0.625000000000000, 0.014279160000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.319639270000000, 0.125000000000000, 0.514279160000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.319639270000000, 0.625000000000000, 0.514279160000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.680360730000000, 0.375000000000000, 0.485720840000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.680360730000000, 0.875000000000000, 0.485720840000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.680360730000000, 0.375000000000000, 0.985720840000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.680360730000000, 0.875000000000000, 0.985720840000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.819639270000000, 0.125000000000000, 0.235720840000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.819639270000000, 0.625000000000000, 0.235720840000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.819639270000000, 0.125000000000000, 0.735720840000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.819639270000000, 0.625000000000000, 0.735720840000000 ] mass: 78.960000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.125073320000000, 0.479276285000000, 0.337478780000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.125073320000000, 0.979276285000000, 0.337478780000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.125073320000000, 0.479276285000000, 0.837478780000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.125073320000000, 0.979276285000000, 0.837478780000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.122835810000000, 0.375000000000000, 0.102572020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.122835810000000, 0.875000000000000, 0.102572020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.122835810000000, 0.375000000000000, 0.602572020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.122835810000000, 0.875000000000000, 0.602572020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.125073320000000, 0.270723715000000, 0.337478780000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.125073320000000, 0.770723715000000, 0.337478780000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.125073320000000, 0.270723715000000, 0.837478780000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.125073320000000, 0.770723715000000, 0.837478780000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.133393490000000, 0.125000000000000, 0.032868485000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.133393490000000, 0.625000000000000, 0.032868485000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.133393490000000, 0.125000000000000, 0.532868485000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.133393490000000, 0.625000000000000, 0.532868485000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.366606510000000, 0.375000000000000, 0.282868485000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.366606510000000, 0.875000000000000, 0.282868485000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.366606510000000, 0.375000000000000, 0.782868485000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.366606510000000, 0.875000000000000, 0.782868485000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.377164190000000, 0.125000000000000, 0.352572020000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.377164190000000, 0.625000000000000, 0.352572020000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.377164190000000, 0.125000000000000, 0.852572020000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.377164190000000, 0.625000000000000, 0.852572020000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.374926680000000, 0.020723715000000, 0.087478780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.374926680000000, 0.520723715000000, 0.087478780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.374926680000000, 0.020723715000000, 0.587478780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.374926680000000, 0.520723715000000, 0.587478780000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.374926680000000, 0.229276285000000, 0.087478780000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.374926680000000, 0.729276285000000, 0.087478780000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.374926680000000, 0.229276285000000, 0.587478780000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.374926680000000, 0.729276285000000, 0.587478780000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.625073320000000, 0.479276285000000, 0.412521220000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.625073320000000, 0.979276285000000, 0.412521220000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.625073320000000, 0.479276285000000, 0.912521220000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.625073320000000, 0.979276285000000, 0.912521220000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.622835810000000, 0.375000000000000, 0.147427980000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.622835810000000, 0.875000000000000, 0.147427980000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.622835810000000, 0.375000000000000, 0.647427980000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.622835810000000, 0.875000000000000, 0.647427980000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.625073320000000, 0.270723715000000, 0.412521220000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.625073320000000, 0.770723715000000, 0.412521220000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.625073320000000, 0.270723715000000, 0.912521220000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.625073320000000, 0.770723715000000, 0.912521220000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.633393490000000, 0.125000000000000, 0.217131515000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.633393490000000, 0.625000000000000, 0.217131515000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.633393490000000, 0.125000000000000, 0.717131515000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.633393490000000, 0.625000000000000, 0.717131515000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.866606510000000, 0.375000000000000, 0.467131515000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.866606510000000, 0.875000000000000, 0.467131515000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.866606510000000, 0.375000000000000, 0.967131515000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.866606510000000, 0.875000000000000, 0.967131515000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.874926680000000, 0.229276285000000, 0.162521220000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.874926680000000, 0.729276285000000, 0.162521220000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.874926680000000, 0.229276285000000, 0.662521220000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.874926680000000, 0.729276285000000, 0.662521220000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.877164190000000, 0.125000000000000, 0.397427980000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.877164190000000, 0.625000000000000, 0.397427980000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.877164190000000, 0.125000000000000, 0.897427980000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.877164190000000, 0.625000000000000, 0.897427980000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.874926680000000, 0.020723715000000, 0.162521220000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.874926680000000, 0.520723715000000, 0.162521220000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.874926680000000, 0.020723715000000, 0.662521220000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.874926680000000, 0.520723715000000, 0.662521220000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Zn) - [ 2.679179300000000, 0.367013300000000, -0.105504480000000 ] - [ -0.241975900000000, 2.532499000000000, 0.356285510000000 ] - [ -0.010957170000000, -0.462224020000000, 2.588308170000000 ]- # 2 (Zn) - [ 2.679179300000000, -0.367013300000000, -0.105504480000000 ] - [ 0.241975900000000, 2.532499000000000, -0.356285510000000 ] - [ -0.010957170000000, 0.462224020000000, 2.588308170000000 ]- # 3 (Zn) - [ 2.679179300000000, 0.367013300000000, 0.105504480000000 ] - [ -0.241975900000000, 2.532499000000000, -0.356285510000000 ] - [ 0.010957170000000, 0.462224020000000, 2.588308170000000 ]- # 4 (Zn) - [ 2.679179300000000, -0.367013300000000, 0.105504480000000 ] - [ 0.241975900000000, 2.532499000000000, 0.356285510000000 ] - [ 0.010957170000000, -0.462224020000000, 2.588308170000000 ]- # 5 (Se) - [ 3.744742910000000, 0.000000000000000, 0.332096080000000 ] - [ 0.000000000000000, 3.316934420000000, 0.000000000000000 ] - [ -0.494258580000000, 0.000000000000000, 3.714637910000000 ]- # 6 (Se) - [ 3.744742910000000, 0.000000000000000, -0.332096080000000 ] - [ 0.000000000000000, 3.316934420000001, 0.000000000000000 ] - [ 0.494258580000000, 0.000000000000000, 3.714637910000000 ]- # 7 (Se) - [ 3.744742910000000, 0.000000000000000, -0.332096080000000 ] - [ 0.000000000000000, 3.316934420000001, 0.000000000000000 ] - [ 0.494258580000000, 0.000000000000000, 3.714637910000000 ]- # 8 (Se) - [ 3.744742910000000, 0.000000000000000, 0.332096080000000 ] - [ 0.000000000000000, 3.316934420000001, 0.000000000000000 ] - [ -0.494258580000000, 0.000000000000000, 3.714637910000000 ]- # 9 (O) - 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[ -1.255764100000000, 0.000000000000000, 0.766101580000000 ] - [ 0.000000000000000, -1.336560450000000, 0.000000000000000 ] - [ 0.627903910000000, 0.000000000000000, -2.263953350000000 ]- # 15 (O) - [ -1.229844650000000, 0.343164870000000, -0.364597570000000 ] - [ 0.325127660000000, -1.522553540000001, 0.495418460000000 ] - [ -0.441174250000000, 0.529360960000000, -1.538793810000000 ]- # 16 (O) - [ -1.229844650000000, -0.343164870000000, -0.364597570000000 ] - [ -0.325127660000000, -1.522553540000001, -0.495418460000000 ] - [ -0.441174250000000, -0.529360960000000, -1.538793810000000 ]- # 17 (O) - [ -1.229844650000000, 0.343164870000000, -0.364597570000000 ] - [ 0.325127660000000, -1.522553540000001, 0.495418460000000 ] - [ -0.441174250000000, 0.529360960000000, -1.538793810000000 ]- # 18 (O) - [ -1.255764100000000, 0.000000000000000, 0.766101580000000 ] - [ 0.000000000000000, -1.336560450000000, 0.000000000000000 ] - [ 0.627903910000000, 0.000000000000000, -2.263953350000000 ]- # 19 (O) - 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