# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/deed4dbf-f55b-4c40-a0f4-28fe798ff15c/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 Mg2GeS4 / Pnma (62) / materials id 17441](https://mdr.nims.go.jp/datasets/9a21307d-cd0f-4cfa-82ac-f13df3ae8d78) ## 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: - [ 12.751356370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.428660430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.998652170000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 5 coordinates: [ 0.230370920000000, 0.750000000000000, 0.494621790000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.269629080000000, 0.250000000000000, 0.994621790000000 ] mass: 24.305000 - symbol: Mg # 7 coordinates: [ 0.769629080000000, 0.250000000000000, 0.505378210000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.730370920000000, 0.750000000000000, 0.005378210000000 ] mass: 24.305000 - symbol: S # 9 coordinates: [ 0.930703990000000, 0.250000000000000, 0.255148410000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.069296010000000, 0.750000000000000, 0.744851590000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.430703990000000, 0.250000000000000, 0.244851590000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.668101700000000, 0.482852770000000, 0.253041510000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.331898300000000, 0.982852770000000, 0.746958490000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.168101700000000, 0.017147230000000, 0.246958490000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.331898300000000, 0.517147230000000, 0.746958490000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.831898300000000, 0.517147230000000, 0.753041510000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.668101700000000, 0.017147230000000, 0.253041510000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.831898300000000, 0.982852770000000, 0.753041510000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.906956470000000, 0.750000000000000, 0.222126120000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.168101700000000, 0.482852770000000, 0.246958490000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.406956470000000, 0.750000000000000, 0.277873880000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.093043530000000, 0.250000000000000, 0.777873880000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.593043530000000, 0.250000000000000, 0.722126120000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.569296010000000, 0.750000000000000, 0.755148410000000 ] mass: 32.065000 - symbol: Ge # 25 coordinates: [ 0.410427990000000, 0.750000000000000, 0.912584550000000 ] mass: 72.640000 - symbol: Ge # 26 coordinates: [ 0.910427990000000, 0.750000000000000, 0.587415450000000 ] mass: 72.640000 - symbol: Ge # 27 coordinates: [ 0.589572010000000, 0.250000000000000, 0.087415450000000 ] mass: 72.640000 - symbol: Ge # 28 coordinates: [ 0.089572010000000, 0.250000000000000, 0.412584550000000 ] mass: 72.640000 reciprocal_lattice: # without 2pi - [ 0.078423029753344, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.134613771812962, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.166704114801175 ] # c*unit_cell: lattice: - [ 12.751356370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.428660430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.998652170000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.230370920000000, 0.750000000000000, 0.494621790000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.269629080000000, 0.250000000000000, 0.994621790000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.769629080000000, 0.250000000000000, 0.505378210000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.730370920000000, 0.750000000000000, 0.005378210000000 ] mass: 24.305000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.930703990000000, 0.250000000000000, 0.255148410000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.069296010000000, 0.750000000000000, 0.744851590000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.430703990000000, 0.250000000000000, 0.244851590000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.668101700000000, 0.482852770000000, 0.253041510000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.331898300000000, 0.982852770000000, 0.746958490000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.168101700000000, 0.017147230000000, 0.246958490000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.331898300000000, 0.517147230000000, 0.746958490000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.831898300000000, 0.517147230000000, 0.753041510000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.668101700000000, 0.017147230000000, 0.253041510000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.831898300000000, 0.982852770000000, 0.753041510000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.906956470000000, 0.750000000000000, 0.222126120000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.168101700000000, 0.482852770000000, 0.246958490000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.406956470000000, 0.750000000000000, 0.277873880000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.093043530000000, 0.250000000000000, 0.777873880000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.593043530000000, 0.250000000000000, 0.722126120000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.569296010000000, 0.750000000000000, 0.755148410000000 ] mass: 32.065000 reduced_to: 24 - symbol: Ge # 25 coordinates: [ 0.410427990000000, 0.750000000000000, 0.912584550000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.910427990000000, 0.750000000000000, 0.587415450000000 ] mass: 72.640000 reduced_to: 26 - symbol: Ge # 27 coordinates: [ 0.589572010000000, 0.250000000000000, 0.087415450000000 ] mass: 72.640000 reduced_to: 27 - symbol: Ge # 28 coordinates: [ 0.089572010000000, 0.250000000000000, 0.412584550000000 ] mass: 72.640000 reduced_to: 28supercell: lattice: - [ 12.751356370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.857320860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.997304339999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 12 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 13 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 17 coordinates: [ 0.230370920000000, 0.375000000000000, 0.247310895000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.230370920000000, 0.875000000000000, 0.247310895000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.230370920000000, 0.375000000000000, 0.747310895000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 20 coordinates: [ 0.230370920000000, 0.875000000000000, 0.747310895000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 21 coordinates: [ 0.269629080000000, 0.125000000000000, 0.497310895000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.269629080000000, 0.625000000000000, 0.497310895000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 23 coordinates: [ 0.269629080000000, 0.125000000000000, 0.997310895000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 24 coordinates: [ 0.269629080000000, 0.625000000000000, 0.997310895000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 25 coordinates: [ 0.769629080000000, 0.125000000000000, 0.252689105000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.769629080000000, 0.625000000000000, 0.252689105000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.769629080000000, 0.125000000000000, 0.752689105000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 28 coordinates: [ 0.769629080000000, 0.625000000000000, 0.752689105000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 29 coordinates: [ 0.730370920000000, 0.375000000000000, 0.002689105000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 30 coordinates: [ 0.730370920000000, 0.875000000000000, 0.002689105000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 31 coordinates: [ 0.730370920000000, 0.375000000000000, 0.502689105000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 32 coordinates: [ 0.730370920000000, 0.875000000000000, 0.502689105000000 ] mass: 24.305000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.930703990000000, 0.125000000000000, 0.127574205000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.930703990000000, 0.625000000000000, 0.127574205000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.930703990000000, 0.125000000000000, 0.627574205000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.930703990000000, 0.625000000000000, 0.627574205000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.069296010000000, 0.375000000000000, 0.372425795000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.069296010000000, 0.875000000000000, 0.372425795000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.069296010000000, 0.375000000000000, 0.872425795000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.069296010000000, 0.875000000000000, 0.872425795000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.430703990000000, 0.125000000000000, 0.122425795000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.430703990000000, 0.625000000000000, 0.122425795000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.430703990000000, 0.125000000000000, 0.622425795000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.430703990000000, 0.625000000000000, 0.622425795000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.668101700000000, 0.241426385000000, 0.126520755000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.668101700000000, 0.741426385000000, 0.126520755000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.668101700000000, 0.241426385000000, 0.626520755000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.668101700000000, 0.741426385000000, 0.626520755000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.331898300000000, 0.491426385000000, 0.373479245000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.331898300000000, 0.991426385000000, 0.373479245000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.331898300000000, 0.491426385000000, 0.873479245000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.331898300000000, 0.991426385000000, 0.873479245000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.168101700000000, 0.008573615000000, 0.123479245000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.168101700000000, 0.508573615000000, 0.123479245000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.168101700000000, 0.008573615000000, 0.623479245000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.168101700000000, 0.508573615000000, 0.623479245000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.331898300000000, 0.258573615000000, 0.373479245000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.331898300000000, 0.758573615000000, 0.373479245000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.331898300000000, 0.258573615000000, 0.873479245000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.331898300000000, 0.758573615000000, 0.873479245000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.831898300000000, 0.258573615000000, 0.376520755000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.831898300000000, 0.758573615000000, 0.376520755000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.831898300000000, 0.258573615000000, 0.876520755000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.831898300000000, 0.758573615000000, 0.876520755000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.668101700000000, 0.008573615000000, 0.126520755000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.668101700000000, 0.508573615000000, 0.126520755000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.668101700000000, 0.008573615000000, 0.626520755000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.668101700000000, 0.508573615000000, 0.626520755000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.831898300000000, 0.491426385000000, 0.376520755000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.831898300000000, 0.991426385000000, 0.376520755000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.831898300000000, 0.491426385000000, 0.876520755000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.831898300000000, 0.991426385000000, 0.876520755000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.906956470000000, 0.375000000000000, 0.111063060000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.906956470000000, 0.875000000000000, 0.111063060000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.906956470000000, 0.375000000000000, 0.611063060000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.906956470000000, 0.875000000000000, 0.611063060000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.168101700000000, 0.241426385000000, 0.123479245000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.168101700000000, 0.741426385000000, 0.123479245000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.168101700000000, 0.241426385000000, 0.623479245000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.168101700000000, 0.741426385000000, 0.623479245000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.406956470000000, 0.375000000000000, 0.138936940000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.406956470000000, 0.875000000000000, 0.138936940000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.406956470000000, 0.375000000000000, 0.638936940000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.406956470000000, 0.875000000000000, 0.638936940000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.093043530000000, 0.125000000000000, 0.388936940000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.093043530000000, 0.625000000000000, 0.388936940000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.093043530000000, 0.125000000000000, 0.888936940000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.093043530000000, 0.625000000000000, 0.888936940000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.593043530000000, 0.125000000000000, 0.361063060000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.593043530000000, 0.625000000000000, 0.361063060000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.593043530000000, 0.125000000000000, 0.861063060000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.593043530000000, 0.625000000000000, 0.861063060000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.569296010000000, 0.375000000000000, 0.377574205000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.569296010000000, 0.875000000000000, 0.377574205000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.569296010000000, 0.375000000000000, 0.877574205000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.569296010000000, 0.875000000000000, 0.877574205000000 ] mass: 32.065000 reduced_to: 93 - symbol: Ge # 97 coordinates: [ 0.410427990000000, 0.375000000000000, 0.456292275000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 98 coordinates: [ 0.410427990000000, 0.875000000000000, 0.456292275000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 99 coordinates: [ 0.410427990000000, 0.375000000000000, 0.956292275000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 100 coordinates: [ 0.410427990000000, 0.875000000000000, 0.956292275000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 101 coordinates: [ 0.910427990000000, 0.375000000000000, 0.293707725000000 ] mass: 72.640000 reduced_to: 101 - symbol: Ge # 102 coordinates: [ 0.910427990000000, 0.875000000000000, 0.293707725000000 ] mass: 72.640000 reduced_to: 101 - symbol: Ge # 103 coordinates: [ 0.910427990000000, 0.375000000000000, 0.793707725000000 ] mass: 72.640000 reduced_to: 101 - symbol: Ge # 104 coordinates: [ 0.910427990000000, 0.875000000000000, 0.793707725000000 ] mass: 72.640000 reduced_to: 101 - symbol: Ge # 105 coordinates: [ 0.589572010000000, 0.125000000000000, 0.043707725000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 106 coordinates: [ 0.589572010000000, 0.625000000000000, 0.043707725000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 107 coordinates: [ 0.589572010000000, 0.125000000000000, 0.543707725000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 108 coordinates: [ 0.589572010000000, 0.625000000000000, 0.543707725000000 ] mass: 72.640000 reduced_to: 105 - symbol: Ge # 109 coordinates: [ 0.089572010000000, 0.125000000000000, 0.206292275000000 ] mass: 72.640000 reduced_to: 109 - symbol: Ge # 110 coordinates: [ 0.089572010000000, 0.625000000000000, 0.206292275000000 ] mass: 72.640000 reduced_to: 109 - symbol: Ge # 111 coordinates: [ 0.089572010000000, 0.125000000000000, 0.706292275000000 ] mass: 72.640000 reduced_to: 109 - symbol: Ge # 112 coordinates: [ 0.089572010000000, 0.625000000000000, 0.706292275000000 ] mass: 72.640000 reduced_to: 109born_effective_charge:- # 1 (Mg) - [ 1.779744160000000, 0.605444370000000, 0.192609130000000 ] - [ 0.446874290000000, 2.243857850000000, 0.289635610000000 ] - [ -0.160257930000000, -0.164003210000000, 2.541508820000000 ]- # 2 (Mg) - [ 1.779744160000000, 0.605444370000000, -0.192609130000000 ] - [ 0.446874290000000, 2.243857850000000, -0.289635610000000 ] - [ 0.160257930000000, 0.164003210000000, 2.541508820000000 ]- # 3 (Mg) - [ 1.779744160000000, -0.605444370000000, 0.192609130000000 ] - [ -0.446874290000000, 2.243857850000000, -0.289635610000000 ] - [ -0.160257930000000, 0.164003210000000, 2.541508820000000 ]- # 4 (Mg) - [ 1.779744160000000, -0.605444370000000, -0.192609130000000 ] - [ -0.446874290000000, 2.243857850000000, 0.289635610000000 ] - [ 0.160257930000000, -0.164003210000000, 2.541508820000000 ]- # 5 (Mg) - [ 2.751140240000000, 0.000000000000000, 0.108334460000000 ] - [ 0.000000000000000, 2.389631980000000, 0.000000000000000 ] - [ -0.138515810000000, 0.000000000000000, 2.262729860000000 ]- # 6 (Mg) - [ 2.751140240000000, 0.000000000000000, -0.108334460000000 ] - [ 0.000000000000000, 2.389631980000000, 0.000000000000000 ] - [ 0.138515810000000, 0.000000000000000, 2.262729860000000 ]- # 7 (Mg) - [ 2.751140240000000, 0.000000000000000, 0.108334460000000 ] - [ 0.000000000000000, 2.389631980000000, 0.000000000000000 ] - [ -0.138515810000000, 0.000000000000000, 2.262729860000000 ]- # 8 (Mg) - [ 2.751140240000000, 0.000000000000000, -0.108334460000000 ] - [ 0.000000000000000, 2.389631980000000, 0.000000000000000 ] - [ 0.138515810000000, 0.000000000000000, 2.262729860000000 ]- # 9 (S) - [ -2.203868000000000, 0.000000000000000, -0.039825290000000 ] - [ 0.000000000000000, -1.348296710000000, 0.000000000000000 ] - [ 0.124929170000000, 0.000000000000000, -1.816970240000000 ]- # 10 (S) - [ -2.203868000000000, 0.000000000000000, -0.039825290000000 ] - [ 0.000000000000000, -1.348296710000000, 0.000000000000000 ] - [ 0.124929170000000, 0.000000000000000, -1.816970240000000 ]- # 11 (S) - [ -2.203868000000000, 0.000000000000000, 0.039825290000000 ] - [ 0.000000000000000, -1.348296710000000, 0.000000000000000 ] - [ -0.124929170000000, 0.000000000000000, -1.816970240000000 ]- # 12 (S) - [ -1.572201750000000, -0.233096520000000, -0.014750620000000 ] - [ -0.365153850000000, -2.200674660000000, -0.002124710000000 ] - [ 0.009964940000000, 0.116294390000000, -1.789619920000000 ]- # 13 (S) - [ -1.572201750000001, 0.233096520000000, -0.014750620000000 ] - [ 0.365153850000000, -2.200674660000000, 0.002124710000000 ] - [ 0.009964940000000, -0.116294390000000, -1.789619920000000 ]- # 14 (S) - [ -1.572201750000001, 0.233096520000000, 0.014750620000000 ] - [ 0.365153850000000, -2.200674660000000, -0.002124710000000 ] - [ -0.009964940000000, 0.116294390000000, -1.789619920000000 ]- # 15 (S) - [ -1.572201750000001, -0.233096520000000, -0.014750620000000 ] - [ -0.365153850000000, -2.200674660000000, -0.002124710000000 ] - [ 0.009964940000000, 0.116294390000000, -1.789619920000000 ]- # 16 (S) - [ -1.572201750000001, -0.233096520000000, 0.014750620000000 ] - [ -0.365153850000000, -2.200674660000000, 0.002124710000000 ] - [ -0.009964940000000, -0.116294390000000, -1.789619920000000 ]- # 17 (S) - [ -1.572201750000001, 0.233096520000000, -0.014750620000000 ] - [ 0.365153850000000, -2.200674660000000, 0.002124710000000 ] - [ 0.009964940000000, -0.116294390000000, -1.789619920000000 ]- # 18 (S) - [ -1.572201750000001, 0.233096520000000, 0.014750620000000 ] - [ 0.365153850000000, -2.200674660000000, -0.002124710000000 ] - [ -0.009964940000000, 0.116294390000000, -1.789619920000000 ]- # 19 (S) - [ -1.419351750000000, 0.000000000000000, 0.052020410000000 ] - [ 0.000000000000000, -1.348350690000000, 0.000000000000000 ] - [ 0.059103470000000, 0.000000000000000, -2.705953300000000 ]- # 20 (S) - [ -1.572201750000001, -0.233096520000000, 0.014750620000000 ] - [ -0.365153850000000, -2.200674660000000, 0.002124710000000 ] - [ -0.009964940000000, -0.116294390000000, -1.789619920000000 ]- # 21 (S) - [ -1.419351750000000, 0.000000000000000, -0.052020410000000 ] - [ 0.000000000000000, -1.348350690000000, 0.000000000000000 ] - [ -0.059103470000000, 0.000000000000000, -2.705953300000000 ]- # 22 (S) - [ -1.419351750000000, 0.000000000000000, 0.052020410000000 ] - [ 0.000000000000000, -1.348350690000000, 0.000000000000000 ] - [ 0.059103470000000, 0.000000000000000, -2.705953300000000 ]- # 23 (S) - [ -1.419351750000000, 0.000000000000000, -0.052020410000000 ] - [ 0.000000000000000, -1.348350690000000, 0.000000000000000 ] - [ -0.059103470000000, 0.000000000000000, -2.705953300000000 ]- # 24 (S) - [ -2.203868000000000, 0.000000000000000, 0.039825290000000 ] - [ 0.000000000000000, -1.348296710000000, 0.000000000000000 ] - [ -0.124929170000000, 0.000000000000000, -1.816970240000000 ]- # 25 (Ge) - [ 2.236738860000000, 0.000000000000000, -0.033363690000000 ] - [ 0.000000000000000, 2.464506880000000, 0.000000000000000 ] - [ 0.025128070000000, 0.000000000000000, 3.297924690000000 ]- # 26 (Ge) - [ 2.236738860000000, 0.000000000000000, 0.033363690000000 ] - [ 0.000000000000000, 2.464506880000000, 0.000000000000000 ] - [ -0.025128070000000, 0.000000000000000, 3.297924690000000 ]- # 27 (Ge) - [ 2.236738860000000, 0.000000000000000, -0.033363690000000 ] - [ 0.000000000000000, 2.464506880000000, 0.000000000000000 ] - [ 0.025128070000000, 0.000000000000000, 3.297924690000000 ]- # 28 (Ge) - [ 2.236738860000000, 0.000000000000000, 0.033363690000000 ] - [ 0.000000000000000, 2.464506880000000, 0.000000000000000 ] - [ -0.025128070000000, 0.000000000000000, 3.297924690000000 ]dielectric_constant: - [ 5.322549300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.353374250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.200415010000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0476948200000000, -0.0089265300000000, -0.0009505600000000 ] - 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