# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1cb46ed8-a722-41aa-a50f-d7bd28b7f5d1/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 SnPSe3 / Pc (7) / materials id 570370](https://mdr.nims.go.jp/datasets/320dbe0f-5ad8-49ef-9d4b-cbf54cd0b7cb) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.817909250000000, 0.000000000000000, 0.030560770000000 ] # a - [ 0.000000000000000, 7.616493430000000, 0.000000000000000 ] # b - [ -6.604141130000000, 0.000000000000000, 9.394203879999999 ] # c points: - symbol: Sn # 1 coordinates: [ 0.200073480000000, 0.133444450000000, 0.230282150000000 ] mass: 118.710000 - symbol: Sn # 2 coordinates: [ 0.791210580000000, 0.633459430000000, 0.258729320000000 ] mass: 118.710000 - symbol: Sn # 3 coordinates: [ 0.200073480000000, 0.866555550000000, 0.730282150000000 ] mass: 118.710000 - symbol: Sn # 4 coordinates: [ 0.791210580000000, 0.366540570000000, 0.758729320000000 ] mass: 118.710000 - symbol: P # 5 coordinates: [ 0.125557430000000, 0.356655730000000, 0.559870980000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.125557430000000, 0.643344270000000, 0.059870980000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.865749420000000, 0.856648020000000, 0.929174260000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.865749420000000, 0.143351980000000, 0.429174260000000 ] mass: 30.973762 - symbol: Se # 9 coordinates: [ 0.107176930000000, 0.059145420000000, 0.939320380000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.608350790000000, 0.262461770000000, 0.219297460000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.278769720000000, 0.547015930000000, 0.947108700000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.382943000000000, 0.762460270000000, 0.269753600000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.107176930000000, 0.940854580000000, 0.439320380000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.884119550000000, 0.440851590000000, 0.049728370000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.712549130000000, 0.953021810000000, 0.041934710000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.608350790000000, 0.737538230000000, 0.719297460000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.712549130000000, 0.046978190000000, 0.541934710000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.278769720000000, 0.452984070000000, 0.447108700000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.884119550000000, 0.559148410000000, 0.549728370000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.382943000000000, 0.237539730000000, 0.769753600000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.146211794463710, 0.000000000000000, 0.102787137456601 ] # a* - [ 0.000000000000000, 0.131294014652619, 0.000000000000000 ] # b* - [ -0.000475649142702, 0.000000000000000, 0.106114233698453 ] # c*unit_cell: lattice: - [ 6.817909250000000, 0.000000000000000, 0.030560770000000 ] # a - [ 0.000000000000000, 7.616493430000000, 0.000000000000000 ] # b - [ -6.604141130000000, 0.000000000000000, 9.394203879999999 ] # c points: - symbol: Sn # 1 coordinates: [ 0.200073480000000, 0.133444450000000, 0.230282150000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.791210580000000, 0.633459430000000, 0.258729320000000 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.200073480000000, 0.866555550000000, 0.730282150000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.791210580000000, 0.366540570000000, 0.758729320000000 ] mass: 118.710000 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.125557430000000, 0.356655730000000, 0.559870980000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.125557430000000, 0.643344270000000, 0.059870980000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.865749420000000, 0.856648020000000, 0.929174260000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.865749420000000, 0.143351980000000, 0.429174260000000 ] mass: 30.973762 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.107176930000000, 0.059145420000000, 0.939320380000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.608350790000000, 0.262461770000000, 0.219297460000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.278769720000000, 0.547015930000000, 0.947108700000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.382943000000000, 0.762460270000000, 0.269753600000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.107176930000000, 0.940854580000000, 0.439320380000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.884119550000000, 0.440851590000000, 0.049728370000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.712549130000000, 0.953021810000000, 0.041934710000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.608350790000000, 0.737538230000000, 0.719297460000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.712549130000000, 0.046978190000000, 0.541934710000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.278769720000000, 0.452984070000000, 0.447108700000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.884119550000000, 0.559148410000000, 0.549728370000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.382943000000000, 0.237539730000000, 0.769753600000000 ] mass: 78.960000 reduced_to: 20supercell: lattice: - [ 13.635818499999999, 0.000000000000000, 0.061121540000000 ] # a - [ 0.000000000000000, 15.232986860000000, 0.000000000000000 ] # b - [ -6.604141130000000, 0.000000000000000, 9.394203879999999 ] # c points: - symbol: Sn # 1 coordinates: [ 0.100036740000000, 0.066722225000000, 0.230282150000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.600036740000000, 0.066722225000000, 0.230282150000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 3 coordinates: [ 0.100036740000000, 0.566722225000000, 0.230282150000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 4 coordinates: [ 0.600036740000000, 0.566722225000000, 0.230282150000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 5 coordinates: [ 0.395605290000000, 0.316729715000000, 0.258729320000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.895605290000000, 0.316729715000000, 0.258729320000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 7 coordinates: [ 0.395605290000000, 0.816729715000000, 0.258729320000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 8 coordinates: [ 0.895605290000000, 0.816729715000000, 0.258729320000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 9 coordinates: [ 0.100036740000000, 0.433277775000000, 0.730282150000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.600036740000000, 0.433277775000000, 0.730282150000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 11 coordinates: [ 0.100036740000000, 0.933277775000000, 0.730282150000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 12 coordinates: [ 0.600036740000000, 0.933277775000000, 0.730282150000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 13 coordinates: [ 0.395605290000000, 0.183270285000000, 0.758729320000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.895605290000000, 0.183270285000000, 0.758729320000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 15 coordinates: [ 0.395605290000000, 0.683270285000000, 0.758729320000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 16 coordinates: [ 0.895605290000000, 0.683270285000000, 0.758729320000000 ] mass: 118.710000 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.062778715000000, 0.178327865000000, 0.559870980000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.562778715000000, 0.178327865000000, 0.559870980000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.062778715000000, 0.678327865000000, 0.559870980000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.562778715000000, 0.678327865000000, 0.559870980000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.062778715000000, 0.321672135000000, 0.059870980000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.562778715000000, 0.321672135000000, 0.059870980000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.062778715000000, 0.821672135000000, 0.059870980000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.562778715000000, 0.821672135000000, 0.059870980000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.432874710000000, 0.428324010000000, 0.929174260000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.932874710000000, 0.428324010000000, 0.929174260000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.432874710000000, 0.928324010000000, 0.929174260000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.932874710000000, 0.928324010000000, 0.929174260000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.432874710000000, 0.071675990000000, 0.429174260000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.932874710000000, 0.071675990000000, 0.429174260000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.432874710000000, 0.571675990000000, 0.429174260000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.932874710000000, 0.571675990000000, 0.429174260000000 ] mass: 30.973762 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.053588465000000, 0.029572710000000, 0.939320380000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.553588465000000, 0.029572710000000, 0.939320380000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.053588465000000, 0.529572710000000, 0.939320380000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.553588465000000, 0.529572710000000, 0.939320380000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.304175395000000, 0.131230885000000, 0.219297460000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.804175395000000, 0.131230885000000, 0.219297460000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.304175395000000, 0.631230885000000, 0.219297460000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.804175395000000, 0.631230885000000, 0.219297460000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.139384860000000, 0.273507965000000, 0.947108700000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.639384860000000, 0.273507965000000, 0.947108700000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.139384860000000, 0.773507965000000, 0.947108700000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.639384860000000, 0.773507965000000, 0.947108700000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.191471500000000, 0.381230135000000, 0.269753600000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.691471500000000, 0.381230135000000, 0.269753600000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.191471500000000, 0.881230135000000, 0.269753600000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.691471500000000, 0.881230135000000, 0.269753600000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.053588465000000, 0.470427290000000, 0.439320380000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.553588465000000, 0.470427290000000, 0.439320380000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.053588465000000, 0.970427290000000, 0.439320380000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.553588465000000, 0.970427290000000, 0.439320380000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.442059775000000, 0.220425795000000, 0.049728370000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.942059775000000, 0.220425795000000, 0.049728370000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.442059775000000, 0.720425795000000, 0.049728370000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.942059775000000, 0.720425795000000, 0.049728370000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.356274565000000, 0.476510905000000, 0.041934710000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.856274565000000, 0.476510905000000, 0.041934710000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.356274565000000, 0.976510905000000, 0.041934710000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.856274565000000, 0.976510905000000, 0.041934710000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.304175395000000, 0.368769115000000, 0.719297460000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.804175395000000, 0.368769115000000, 0.719297460000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.304175395000000, 0.868769115000000, 0.719297460000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.804175395000000, 0.868769115000000, 0.719297460000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.356274565000000, 0.023489095000000, 0.541934710000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.856274565000000, 0.023489095000000, 0.541934710000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.356274565000000, 0.523489095000000, 0.541934710000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.856274565000000, 0.523489095000000, 0.541934710000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.139384860000000, 0.226492035000000, 0.447108700000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.639384860000000, 0.226492035000000, 0.447108700000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.139384860000000, 0.726492035000000, 0.447108700000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.639384860000000, 0.726492035000000, 0.447108700000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.442059775000000, 0.279574205000000, 0.549728370000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.942059775000000, 0.279574205000000, 0.549728370000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.442059775000000, 0.779574205000000, 0.549728370000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.942059775000000, 0.779574205000000, 0.549728370000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.191471500000000, 0.118769865000000, 0.769753600000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.691471500000000, 0.118769865000000, 0.769753600000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.191471500000000, 0.618769865000000, 0.769753600000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.691471500000000, 0.618769865000000, 0.769753600000000 ] mass: 78.960000 reduced_to: 77born_effective_charge:- # 1 (Sn) - [ 4.425699640000000, 0.058811360000000, -0.332264150000000 ] - [ 0.254242210000000, 4.873754460000000, -0.036895570000000 ] - [ 0.141666410000000, 0.475219060000000, 5.065035290000000 ]- # 2 (Sn) - [ 4.434053460000000, -0.058447520000000, -0.333553200000000 ] - [ -0.254417740000000, 4.873578510000000, 0.037479050000000 ] - [ 0.142237440000000, -0.478169220000000, 5.065293180000000 ]- # 3 (Sn) - [ 4.425699640000000, -0.058811360000000, -0.332264150000000 ] - [ -0.254242210000000, 4.873754460000000, 0.036895570000000 ] - [ 0.141666410000000, -0.475219060000000, 5.065035290000000 ]- # 4 (Sn) - [ 4.434053460000000, 0.058447520000000, -0.333553200000000 ] - [ 0.254417740000000, 4.873578510000000, -0.037479050000000 ] - [ 0.142237440000000, 0.478169220000000, 5.065293180000000 ]- # 5 (P) - [ 1.579437320000000, -0.524473680000000, 0.181981710000000 ] - [ -1.138476150000000, 1.786849990000000, -0.856090090000000 ] - [ -0.618806190000000, -0.482894180000000, 1.806236490000000 ]- # 6 (P) - [ 1.579437320000000, 0.524473680000000, 0.181981710000000 ] - [ 1.138476150000000, 1.786849990000000, 0.856090090000000 ] - [ -0.618806190000000, 0.482894180000000, 1.806236490000000 ]- # 7 (P) - [ 1.578994710000000, 0.523501340000000, 0.180288190000000 ] - [ 1.138685570000000, 1.786621940000000, 0.856438600000000 ] - [ -0.618327020000000, 0.484152750000000, 1.807417680000000 ]- # 8 (P) - [ 1.578994710000000, -0.523501340000000, 0.180288190000000 ] - [ -1.138685570000000, 1.786621940000000, -0.856438600000000 ] - [ -0.618327020000000, -0.484152750000000, 1.807417680000000 ]- # 9 (Se) - [ -1.640577460000000, 0.237221330000000, 0.900694070000000 ] - [ -0.545067480000000, -2.964197260000000, 0.075306450000000 ] - [ 1.147348650000000, 0.044989060000000, -2.460604380000000 ]- # 10 (Se) - [ -2.215479470000000, -0.702649900000000, -0.065753890000000 ] - [ -0.889809290000000, -2.062924230000000, 0.039627650000000 ] - [ -0.353626890000000, -0.149268480000000, -1.491017610000000 ]- # 11 (Se) - [ -2.151970860000000, -0.775412180000000, -0.682299700000000 ] - [ -0.592579110000000, -1.632852020000000, 0.170383460000000 ] - [ -0.317470130000000, 0.151850640000000, -2.921773130000000 ]- # 12 (Se) - [ -2.214413590000000, 0.702791400000000, -0.067174880000000 ] - [ 0.889252720000000, -2.063160730000000, -0.039218510000000 ] - [ -0.352661750000000, 0.149749700000000, -1.490228760000000 ]- # 13 (Se) - [ -1.640577460000000, -0.237221330000000, 0.900694070000000 ] - [ 0.545067480000000, -2.964197260000000, -0.075306450000000 ] - [ 1.147348650000000, -0.044989060000000, -2.460604380000000 ]- # 14 (Se) - [ -1.643114620000000, 0.239392170000000, 0.899922740000000 ] - [ -0.545070280000000, -2.963933470000000, 0.074774430000000 ] - [ 1.147339990000000, 0.045680130000000, -2.459728840000000 ]- # 15 (Se) - [ -2.152629130000000, -0.775221430000000, -0.681840870000000 ] - [ -0.592831840000000, -1.633737170000000, 0.170524910000000 ] - [ -0.317700500000000, 0.151507650000000, -2.920629900000000 ]- # 16 (Se) - [ -2.215479470000000, 0.702649900000000, -0.065753890000000 ] - [ 0.889809290000000, -2.062924230000000, -0.039627650000000 ] - [ -0.353626890000000, 0.149268480000000, -1.491017610000000 ]- # 17 (Se) - [ -2.152629130000000, 0.775221430000000, -0.681840870000000 ] - [ 0.592831840000000, -1.633737170000000, -0.170524910000000 ] - [ -0.317700500000000, -0.151507650000000, -2.920629900000000 ]- # 18 (Se) - [ -2.151970860000000, 0.775412180000000, -0.682299700000000 ] - [ 0.592579110000000, -1.632852020000000, -0.170383460000000 ] - [ -0.317470130000000, -0.151850640000000, -2.921773130000000 ]- # 19 (Se) - [ -1.643114620000000, -0.239392170000000, 0.899922740000000 ] - [ 0.545070280000000, -2.963933470000000, -0.074774430000000 ] - [ 1.147339990000000, -0.045680130000000, -2.459728840000000 ]- # 20 (Se) - [ -2.214413590000000, -0.702791400000000, -0.067174880000000 ] - [ -0.889252720000000, -2.063160730000000, 0.039218510000000 ] - [ -0.352661750000000, -0.149749700000000, -1.490228760000000 ]dielectric_constant: - [ 12.869084290000000, 0.000000000000000, 0.381833970000000 ] - 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