# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e4d9202f-259f-4b49-a736-ece25b9f2289/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 Ge3Os2 / P-4c2 (116) / materials id 510032](https://mdr.nims.go.jp/datasets/116bb796-c5b0-495a-b456-10e37160f1b2) ## 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: "P-4c2" number: 116 Hall_symbol: "P -4 -2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.759420070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.759420070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.251488159999999 ] # c points: - symbol: Os # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.874976470000000 ] mass: 190.230000 - symbol: Os # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125023530000000 ] mass: 190.230000 - symbol: Os # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625023530000000 ] mass: 190.230000 - symbol: Os # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.374976470000000 ] mass: 190.230000 - symbol: Os # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 190.230000 - symbol: Os # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 190.230000 - symbol: Os # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 190.230000 - symbol: Os # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 190.230000 - symbol: Ge # 9 coordinates: [ 0.649120490000000, 0.216887450000000, 0.585108210000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.216887450000000, 0.350879510000000, 0.414891790000000 ] mass: 72.640000 - symbol: Ge # 11 coordinates: [ 0.783112550000000, 0.649120490000000, 0.414891790000000 ] mass: 72.640000 - symbol: Ge # 12 coordinates: [ 0.350879510000000, 0.783112550000000, 0.585108210000000 ] mass: 72.640000 - symbol: Ge # 13 coordinates: [ 0.783112550000000, 0.350879510000000, 0.914891790000000 ] mass: 72.640000 - symbol: Ge # 14 coordinates: [ 0.216887450000000, 0.649120490000000, 0.914891790000000 ] mass: 72.640000 - symbol: Ge # 15 coordinates: [ 0.649120490000000, 0.783112550000000, 0.085108210000000 ] mass: 72.640000 - symbol: Ge # 16 coordinates: [ 0.350879510000000, 0.216887450000000, 0.085108210000000 ] mass: 72.640000 - symbol: Ge # 17 coordinates: [ 0.829297070000000, 0.170702930000000, 0.250000000000000 ] mass: 72.640000 - symbol: Ge # 18 coordinates: [ 0.170702930000000, 0.170702930000000, 0.750000000000000 ] mass: 72.640000 - symbol: Ge # 19 coordinates: [ 0.829297070000000, 0.829297070000000, 0.750000000000000 ] mass: 72.640000 - symbol: Ge # 20 coordinates: [ 0.170702930000000, 0.829297070000000, 0.250000000000000 ] mass: 72.640000 reciprocal_lattice: # without 2pi - [ 0.173628592435696, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.173628592435696, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.108090718239648 ] # c*unit_cell: lattice: - [ 5.759420070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.759420070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.251488159999999 ] # c points: - symbol: Os # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.874976470000000 ] mass: 190.230000 reduced_to: 1 - symbol: Os # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125023530000000 ] mass: 190.230000 reduced_to: 2 - symbol: Os # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625023530000000 ] mass: 190.230000 reduced_to: 3 - symbol: Os # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.374976470000000 ] mass: 190.230000 reduced_to: 4 - symbol: Os # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 5 - symbol: Os # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 6 - symbol: Os # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 7 - symbol: Os # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.649120490000000, 0.216887450000000, 0.585108210000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.216887450000000, 0.350879510000000, 0.414891790000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 11 coordinates: [ 0.783112550000000, 0.649120490000000, 0.414891790000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 12 coordinates: [ 0.350879510000000, 0.783112550000000, 0.585108210000000 ] mass: 72.640000 reduced_to: 12 - symbol: Ge # 13 coordinates: [ 0.783112550000000, 0.350879510000000, 0.914891790000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 14 coordinates: [ 0.216887450000000, 0.649120490000000, 0.914891790000000 ] mass: 72.640000 reduced_to: 14 - symbol: Ge # 15 coordinates: [ 0.649120490000000, 0.783112550000000, 0.085108210000000 ] mass: 72.640000 reduced_to: 15 - symbol: Ge # 16 coordinates: [ 0.350879510000000, 0.216887450000000, 0.085108210000000 ] mass: 72.640000 reduced_to: 16 - symbol: Ge # 17 coordinates: [ 0.829297070000000, 0.170702930000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.170702930000000, 0.170702930000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 18 - symbol: Ge # 19 coordinates: [ 0.829297070000000, 0.829297070000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.170702930000000, 0.829297070000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 20supercell: lattice: - [ 11.518840140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.518840140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.251488159999999 ] # c points: - symbol: Os # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.874976470000000 ] mass: 190.230000 reduced_to: 1 - symbol: Os # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.874976470000000 ] mass: 190.230000 reduced_to: 1 - symbol: Os # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.874976470000000 ] mass: 190.230000 reduced_to: 1 - symbol: Os # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.874976470000000 ] mass: 190.230000 reduced_to: 1 - symbol: Os # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125023530000000 ] mass: 190.230000 reduced_to: 5 - symbol: Os # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125023530000000 ] mass: 190.230000 reduced_to: 5 - symbol: Os # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125023530000000 ] mass: 190.230000 reduced_to: 5 - symbol: Os # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125023530000000 ] mass: 190.230000 reduced_to: 5 - symbol: Os # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625023530000000 ] mass: 190.230000 reduced_to: 9 - symbol: Os # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625023530000000 ] mass: 190.230000 reduced_to: 9 - symbol: Os # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625023530000000 ] mass: 190.230000 reduced_to: 9 - symbol: Os # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625023530000000 ] mass: 190.230000 reduced_to: 9 - symbol: Os # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.374976470000000 ] mass: 190.230000 reduced_to: 13 - symbol: Os # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.374976470000000 ] mass: 190.230000 reduced_to: 13 - symbol: Os # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.374976470000000 ] mass: 190.230000 reduced_to: 13 - symbol: Os # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.374976470000000 ] mass: 190.230000 reduced_to: 13 - symbol: Os # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 17 - symbol: Os # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 17 - symbol: Os # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 17 - symbol: Os # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 190.230000 reduced_to: 17 - symbol: Os # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 21 - symbol: Os # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 21 - symbol: Os # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 21 - symbol: Os # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 190.230000 reduced_to: 21 - symbol: Os # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 25 - symbol: Os # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 25 - symbol: Os # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 25 - symbol: Os # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 25 - symbol: Os # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 29 - symbol: Os # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 29 - symbol: Os # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 29 - symbol: Os # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 29 - symbol: Ge # 33 coordinates: [ 0.324560245000000, 0.108443725000000, 0.585108210000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 34 coordinates: [ 0.824560245000000, 0.108443725000000, 0.585108210000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 35 coordinates: [ 0.324560245000000, 0.608443725000000, 0.585108210000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 36 coordinates: [ 0.824560245000000, 0.608443725000000, 0.585108210000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 37 coordinates: [ 0.108443725000000, 0.175439755000000, 0.414891790000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 38 coordinates: [ 0.608443725000000, 0.175439755000000, 0.414891790000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 39 coordinates: [ 0.108443725000000, 0.675439755000000, 0.414891790000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 40 coordinates: [ 0.608443725000000, 0.675439755000000, 0.414891790000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 41 coordinates: [ 0.391556275000000, 0.324560245000000, 0.414891790000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 42 coordinates: [ 0.891556275000000, 0.324560245000000, 0.414891790000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 43 coordinates: [ 0.391556275000000, 0.824560245000000, 0.414891790000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 44 coordinates: [ 0.891556275000000, 0.824560245000000, 0.414891790000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 45 coordinates: [ 0.175439755000000, 0.391556275000000, 0.585108210000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 46 coordinates: [ 0.675439755000000, 0.391556275000000, 0.585108210000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 47 coordinates: [ 0.175439755000000, 0.891556275000000, 0.585108210000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 48 coordinates: [ 0.675439755000000, 0.891556275000000, 0.585108210000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 49 coordinates: [ 0.391556275000000, 0.175439755000000, 0.914891790000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 50 coordinates: [ 0.891556275000000, 0.175439755000000, 0.914891790000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 51 coordinates: [ 0.391556275000000, 0.675439755000000, 0.914891790000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 52 coordinates: [ 0.891556275000000, 0.675439755000000, 0.914891790000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 53 coordinates: [ 0.108443725000000, 0.324560245000000, 0.914891790000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 54 coordinates: [ 0.608443725000000, 0.324560245000000, 0.914891790000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 55 coordinates: [ 0.108443725000000, 0.824560245000000, 0.914891790000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 56 coordinates: [ 0.608443725000000, 0.824560245000000, 0.914891790000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 57 coordinates: [ 0.324560245000000, 0.391556275000000, 0.085108210000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 58 coordinates: [ 0.824560245000000, 0.391556275000000, 0.085108210000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 59 coordinates: [ 0.324560245000000, 0.891556275000000, 0.085108210000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 60 coordinates: [ 0.824560245000000, 0.891556275000000, 0.085108210000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 61 coordinates: [ 0.175439755000000, 0.108443725000000, 0.085108210000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 62 coordinates: [ 0.675439755000000, 0.108443725000000, 0.085108210000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 63 coordinates: [ 0.175439755000000, 0.608443725000000, 0.085108210000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 64 coordinates: [ 0.675439755000000, 0.608443725000000, 0.085108210000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 65 coordinates: [ 0.414648535000000, 0.085351465000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 66 coordinates: [ 0.914648535000000, 0.085351465000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 67 coordinates: [ 0.414648535000000, 0.585351465000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 68 coordinates: [ 0.914648535000000, 0.585351465000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 69 coordinates: [ 0.085351465000000, 0.085351465000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 70 coordinates: [ 0.585351465000000, 0.085351465000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 71 coordinates: [ 0.085351465000000, 0.585351465000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 72 coordinates: [ 0.585351465000000, 0.585351465000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 73 coordinates: [ 0.414648535000000, 0.414648535000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 74 coordinates: [ 0.914648535000000, 0.414648535000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 75 coordinates: [ 0.414648535000000, 0.914648535000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 76 coordinates: [ 0.914648535000000, 0.914648535000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 77 coordinates: [ 0.085351465000000, 0.414648535000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 77 - symbol: Ge # 78 coordinates: [ 0.585351465000000, 0.414648535000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 77 - symbol: Ge # 79 coordinates: [ 0.085351465000000, 0.914648535000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 77 - symbol: Ge # 80 coordinates: [ 0.585351465000000, 0.914648535000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 77born_effective_charge:- # 1 (Os) - [ -5.649409580000000, -0.741498000000000, 0.000000000000000 ] - [ -0.452659770000000, -6.388679020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.770598580000000 ]- # 2 (Os) - [ -6.388679020000000, 0.452659770000000, 0.000000000000000 ] - [ 0.741498000000000, -5.649409580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.770598580000000 ]- # 3 (Os) - [ -6.388679020000000, -0.452659770000000, 0.000000000000000 ] - [ -0.741498000000000, -5.649409580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.770598580000000 ]- # 4 (Os) - [ -5.649409580000000, 0.741498000000000, 0.000000000000000 ] - [ 0.452659770000000, -6.388679020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.770598580000000 ]- # 5 (Os) - [ -6.040381160000000, -0.949773510000000, 0.000000000000000 ] - [ -0.949773510000000, -6.040381160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.668749780000000 ]- # 6 (Os) - [ -6.040381160000000, 0.949773510000000, 0.000000000000000 ] - [ 0.949773510000000, -6.040381160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.668749780000000 ]- # 7 (Os) - [ -6.018469090000000, -0.202981980000000, 0.000000000000000 ] - [ 0.202981980000000, -6.018469090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.402817000000000 ]- # 8 (Os) - [ -6.018469090000000, 0.202981980000000, 0.000000000000000 ] - [ -0.202981980000000, -6.018469090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.402817000000000 ]- # 9 (Ge) - [ 4.071751560000000, 0.359522720000000, -0.292259450000000 ] - [ 0.080223910000000, 4.068227490000000, 0.317154620000000 ] - [ -0.149519630000000, 0.435801920000000, 4.570147120000000 ]- # 10 (Ge) - [ 4.068227490000000, -0.080223910000000, -0.317154620000000 ] - [ -0.359522720000000, 4.071751560000000, -0.292259450000000 ] - [ -0.435801920000000, -0.149519630000000, 4.570147120000000 ]- # 11 (Ge) - [ 4.068227490000000, -0.080223910000000, 0.317154620000000 ] - [ -0.359522720000000, 4.071751560000000, 0.292259450000000 ] - [ 0.435801920000000, 0.149519630000000, 4.570147120000000 ]- # 12 (Ge) - [ 4.071751560000000, 0.359522720000000, 0.292259450000000 ] - [ 0.080223910000000, 4.068227490000000, -0.317154620000000 ] - [ 0.149519630000000, -0.435801920000000, 4.570147120000000 ]- # 13 (Ge) - [ 4.068227490000000, 0.080223910000000, 0.317154620000000 ] - [ 0.359522720000000, 4.071751560000000, -0.292259450000000 ] - [ 0.435801920000000, -0.149519630000000, 4.570147120000000 ]- # 14 (Ge) - [ 4.068227490000000, 0.080223910000000, -0.317154620000000 ] - [ 0.359522720000000, 4.071751560000000, 0.292259450000000 ] - [ -0.435801920000000, 0.149519630000000, 4.570147120000000 ]- # 15 (Ge) - [ 4.071751560000000, -0.359522720000000, -0.292259450000000 ] - [ -0.080223910000000, 4.068227490000000, -0.317154620000000 ] - [ -0.149519630000000, -0.435801920000000, 4.570147120000000 ]- # 16 (Ge) - [ 4.071751560000000, -0.359522720000000, 0.292259450000000 ] - [ -0.080223910000000, 4.068227490000000, 0.317154620000000 ] - [ 0.149519630000000, 0.435801920000000, 4.570147120000000 ]- # 17 (Ge) - [ 3.908490370000000, -0.287304110000000, -0.319635190000000 ] - [ -0.287304110000000, 3.908490370000000, -0.319635190000000 ] - [ -0.390243760000000, -0.390243760000000, 4.166087720000000 ]- # 18 (Ge) - [ 3.908490370000000, 0.287304110000000, 0.319635190000000 ] - [ 0.287304110000000, 3.908490370000000, -0.319635190000000 ] - [ 0.390243760000000, -0.390243760000000, 4.166087720000000 ]- # 19 (Ge) - [ 3.908490370000000, 0.287304110000000, -0.319635190000000 ] - [ 0.287304110000000, 3.908490370000000, 0.319635190000000 ] - [ -0.390243760000000, 0.390243760000000, 4.166087720000000 ]- # 20 (Ge) - [ 3.908490370000000, -0.287304110000000, 0.319635190000000 ] - [ -0.287304110000000, 3.908490370000000, 0.319635190000000 ] - [ 0.390243760000000, 0.390243760000000, 4.166087720000000 ]dielectric_constant: - [ 23.550275989999999, 0.000000000000000, 0.000000000000000 ] - 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