# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/36eadc4d-bf73-4040-ac7f-b146daf98b84/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 SrCu2GeS4 / P3_221 (154) / materials id 18685](https://mdr.nims.go.jp/datasets/e5fe9248-3e82-48b3-a242-59239ad7aeeb) ## 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: "P3_221" number: 154 Hall_symbol: "P 32 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.071993380000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.035996690000000, 5.258500510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.075720329999999 ] # c points: - symbol: S # 1 coordinates: [ 0.767279410000000, 0.104681330000000, 0.498039990000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.895318670000000, 0.662598090000000, 0.164706650000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.337401910000000, 0.232720590000000, 0.831373320000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.104681330000000, 0.767279410000000, 0.501960010000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.232720590000000, 0.337401910000000, 0.168626680000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.662598090000000, 0.895318670000000, 0.835293350000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.965420040000000, 0.497715450000000, 0.717673670000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.502284550000000, 0.467704600000000, 0.384340340000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.034579960000000, 0.532295400000000, 0.948993000000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.467704600000000, 0.502284550000000, 0.615659660000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.497715450000000, 0.965420040000000, 0.282326330000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.532295400000000, 0.034579960000000, 0.051007000000000 ] mass: 32.065000 - symbol: Cu # 13 coordinates: [ 0.350850290000000, 0.925525990000000, 0.911715250000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.925525990000000, 0.350850290000000, 0.088284750000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.425324300000000, 0.074474010000000, 0.421618090000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.074474010000000, 0.425324300000000, 0.578381910000000 ] mass: 63.546000 - symbol: Cu # 17 coordinates: [ 0.574675700000000, 0.649149710000000, 0.245048580000000 ] mass: 63.546000 - symbol: Cu # 18 coordinates: [ 0.649149710000000, 0.574675700000000, 0.754951420000000 ] mass: 63.546000 - symbol: Ge # 19 coordinates: [ 0.712052160000000, 0.712052160000000, 0.500000000000000 ] mass: 72.640000 - symbol: Ge # 20 coordinates: [ 0.000000000000000, 0.287947840000000, 0.833333330000000 ] mass: 72.640000 - symbol: Ge # 21 coordinates: [ 0.287947840000000, 0.000000000000000, 0.166666670000000 ] mass: 72.640000 - symbol: Sr # 22 coordinates: [ 0.449085190000000, 0.000000000000000, 0.666666670000000 ] mass: 87.620000 - symbol: Sr # 23 coordinates: [ 0.000000000000000, 0.449085190000000, 0.333333330000000 ] mass: 87.620000 - symbol: Sr # 24 coordinates: [ 0.550914810000000, 0.550914810000000, 0.000000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.164690561635625, 0.095084140250468, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.190168280500937, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.066331822169057 ] # c*unit_cell: lattice: - [ 6.071993380000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.035996690000000, 5.258500510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.075720329999999 ] # c points: - symbol: S # 1 coordinates: [ 0.767279410000000, 0.104681330000000, 0.498039990000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.895318670000000, 0.662598090000000, 0.164706650000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.337401910000000, 0.232720590000000, 0.831373320000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.104681330000000, 0.767279410000000, 0.501960010000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.232720590000000, 0.337401910000000, 0.168626680000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.662598090000000, 0.895318670000000, 0.835293350000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.965420040000000, 0.497715450000000, 0.717673670000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.502284550000000, 0.467704600000000, 0.384340340000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.034579960000000, 0.532295400000000, 0.948993000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.467704600000000, 0.502284550000000, 0.615659660000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.497715450000000, 0.965420040000000, 0.282326330000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.532295400000000, 0.034579960000000, 0.051007000000000 ] mass: 32.065000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.350850290000000, 0.925525990000000, 0.911715250000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.925525990000000, 0.350850290000000, 0.088284750000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.425324300000000, 0.074474010000000, 0.421618090000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.074474010000000, 0.425324300000000, 0.578381910000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.574675700000000, 0.649149710000000, 0.245048580000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.649149710000000, 0.574675700000000, 0.754951420000000 ] mass: 63.546000 reduced_to: 18 - symbol: Ge # 19 coordinates: [ 0.712052160000000, 0.712052160000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.000000000000000, 0.287947840000000, 0.833333330000000 ] mass: 72.640000 reduced_to: 20 - symbol: Ge # 21 coordinates: [ 0.287947840000000, 0.000000000000000, 0.166666670000000 ] mass: 72.640000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.449085190000000, 0.000000000000000, 0.666666670000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.000000000000000, 0.449085190000000, 0.333333330000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.550914810000000, 0.550914810000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 24supercell: lattice: - [ 12.143986760000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.071993380000000, 10.517001020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.075720329999999 ] # c points: - symbol: S # 1 coordinates: [ 0.383639705000000, 0.052340665000000, 0.498039990000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.883639705000000, 0.052340665000000, 0.498039990000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.383639705000000, 0.552340665000000, 0.498039990000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.883639705000000, 0.552340665000000, 0.498039990000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.447659335000000, 0.331299045000000, 0.164706650000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.947659335000000, 0.331299045000000, 0.164706650000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.447659335000000, 0.831299045000000, 0.164706650000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.947659335000000, 0.831299045000000, 0.164706650000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 9 coordinates: [ 0.168700955000000, 0.116360295000000, 0.831373320000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.668700955000000, 0.116360295000000, 0.831373320000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.168700955000000, 0.616360295000000, 0.831373320000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.668700955000000, 0.616360295000000, 0.831373320000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.052340665000000, 0.383639705000000, 0.501960010000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.552340665000000, 0.383639705000000, 0.501960010000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.052340665000000, 0.883639705000000, 0.501960010000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.552340665000000, 0.883639705000000, 0.501960010000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.116360295000000, 0.168700955000000, 0.168626680000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.616360295000000, 0.168700955000000, 0.168626680000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.116360295000000, 0.668700955000000, 0.168626680000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.616360295000000, 0.668700955000000, 0.168626680000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.331299045000000, 0.447659335000000, 0.835293350000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.831299045000000, 0.447659335000000, 0.835293350000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.331299045000000, 0.947659335000000, 0.835293350000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.831299045000000, 0.947659335000000, 0.835293350000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.482710020000000, 0.248857725000000, 0.717673670000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.982710020000000, 0.248857725000000, 0.717673670000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.482710020000000, 0.748857725000000, 0.717673670000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.982710020000000, 0.748857725000000, 0.717673670000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.251142275000000, 0.233852300000000, 0.384340340000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.751142275000000, 0.233852300000000, 0.384340340000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.251142275000000, 0.733852300000000, 0.384340340000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.751142275000000, 0.733852300000000, 0.384340340000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.017289980000000, 0.266147700000000, 0.948993000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.517289980000000, 0.266147700000000, 0.948993000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.017289980000000, 0.766147700000000, 0.948993000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.517289980000000, 0.766147700000000, 0.948993000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.233852300000000, 0.251142275000000, 0.615659660000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.733852300000000, 0.251142275000000, 0.615659660000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.233852300000000, 0.751142275000000, 0.615659660000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.733852300000000, 0.751142275000000, 0.615659660000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.248857725000000, 0.482710020000000, 0.282326330000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.748857725000000, 0.482710020000000, 0.282326330000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.248857725000000, 0.982710020000000, 0.282326330000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.748857725000000, 0.982710020000000, 0.282326330000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.266147700000000, 0.017289980000000, 0.051007000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.766147700000000, 0.017289980000000, 0.051007000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.266147700000000, 0.517289980000000, 0.051007000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.766147700000000, 0.517289980000000, 0.051007000000000 ] mass: 32.065000 reduced_to: 45 - symbol: Cu # 49 coordinates: [ 0.175425145000000, 0.462762995000000, 0.911715250000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.675425145000000, 0.462762995000000, 0.911715250000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.175425145000000, 0.962762995000000, 0.911715250000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.675425145000000, 0.962762995000000, 0.911715250000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.462762995000000, 0.175425145000000, 0.088284750000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 54 coordinates: [ 0.962762995000000, 0.175425145000000, 0.088284750000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 55 coordinates: [ 0.462762995000000, 0.675425145000000, 0.088284750000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 56 coordinates: [ 0.962762995000000, 0.675425145000000, 0.088284750000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 57 coordinates: [ 0.212662150000000, 0.037237005000000, 0.421618090000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.712662150000000, 0.037237005000000, 0.421618090000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 59 coordinates: [ 0.212662150000000, 0.537237005000000, 0.421618090000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 60 coordinates: [ 0.712662150000000, 0.537237005000000, 0.421618090000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 61 coordinates: [ 0.037237005000000, 0.212662150000000, 0.578381910000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 62 coordinates: [ 0.537237005000000, 0.212662150000000, 0.578381910000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 63 coordinates: [ 0.037237005000000, 0.712662150000000, 0.578381910000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 64 coordinates: [ 0.537237005000000, 0.712662150000000, 0.578381910000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 65 coordinates: [ 0.287337850000000, 0.324574855000000, 0.245048580000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.787337850000000, 0.324574855000000, 0.245048580000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.287337850000000, 0.824574855000000, 0.245048580000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.787337850000000, 0.824574855000000, 0.245048580000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.324574855000000, 0.287337850000000, 0.754951420000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 70 coordinates: [ 0.824574855000000, 0.287337850000000, 0.754951420000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 71 coordinates: [ 0.324574855000000, 0.787337850000000, 0.754951420000000 ] mass: 63.546000 reduced_to: 69 - symbol: Cu # 72 coordinates: [ 0.824574855000000, 0.787337850000000, 0.754951420000000 ] mass: 63.546000 reduced_to: 69 - symbol: Ge # 73 coordinates: [ 0.356026080000000, 0.356026080000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 74 coordinates: [ 0.856026080000000, 0.356026080000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 75 coordinates: [ 0.356026080000000, 0.856026080000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 76 coordinates: [ 0.856026080000000, 0.856026080000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 77 coordinates: [ 0.000000000000000, 0.143973920000000, 0.833333330000000 ] mass: 72.640000 reduced_to: 77 - symbol: Ge # 78 coordinates: [ 0.500000000000000, 0.143973920000000, 0.833333330000000 ] mass: 72.640000 reduced_to: 77 - symbol: Ge # 79 coordinates: [ 0.000000000000000, 0.643973920000000, 0.833333330000000 ] mass: 72.640000 reduced_to: 77 - symbol: Ge # 80 coordinates: [ 0.500000000000000, 0.643973920000000, 0.833333330000000 ] mass: 72.640000 reduced_to: 77 - symbol: Ge # 81 coordinates: [ 0.143973920000000, 0.000000000000000, 0.166666670000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 82 coordinates: [ 0.643973920000000, 0.000000000000000, 0.166666670000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 83 coordinates: [ 0.143973920000000, 0.500000000000000, 0.166666670000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 84 coordinates: [ 0.643973920000000, 0.500000000000000, 0.166666670000000 ] mass: 72.640000 reduced_to: 81 - symbol: Sr # 85 coordinates: [ 0.224542595000000, 0.000000000000000, 0.666666670000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 86 coordinates: [ 0.724542595000000, 0.000000000000000, 0.666666670000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 87 coordinates: [ 0.224542595000000, 0.500000000000000, 0.666666670000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 88 coordinates: [ 0.724542595000000, 0.500000000000000, 0.666666670000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 89 coordinates: [ 0.000000000000000, 0.224542595000000, 0.333333330000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 90 coordinates: [ 0.500000000000000, 0.224542595000000, 0.333333330000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 91 coordinates: [ 0.000000000000000, 0.724542595000000, 0.333333330000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 92 coordinates: [ 0.500000000000000, 0.724542595000000, 0.333333330000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 93 coordinates: [ 0.275457405000000, 0.275457405000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 94 coordinates: [ 0.775457405000000, 0.275457405000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 95 coordinates: [ 0.275457405000000, 0.775457405000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 96 coordinates: [ 0.775457405000000, 0.775457405000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 93born_effective_charge:- # 1 (S) - [ -1.561016530000000, 0.554359110000000, 0.120985970000000 ] - [ 0.324191350000000, -1.851658640000000, 0.163820660000000 ] - [ 0.028547330000000, 0.200452080000000, -1.510040070000000 ]- # 2 (S) - [ -1.398574603902026, -0.230405459323049, -0.202365837990254 ] - [ -0.460573221917074, -2.014100566097974, 0.022866593694671 ] - [ -0.187870258808341, -0.075503327050643, -1.510040070000000 ]- # 3 (S) - [ -2.159421621097974, 0.021297990930462, 0.081379867990254 ] - [ -0.208869770831562, -1.253253548902027, -0.186687253694671 ] - [ 0.159322928808341, -0.124948752949357, -1.510040070000000 ]- # 4 (S) - [ -2.159421621097974, -0.021297990930462, -0.081379867990254 ] - [ 0.208869770831562, -1.253253548902027, -0.186687253694671 ] - [ -0.159322928808341, -0.124948752949357, -1.510040070000000 ]- # 5 (S) - [ -1.398574603902027, 0.230405459323049, 0.202365837990254 ] - [ 0.460573221917074, -2.014100566097973, 0.022866593694671 ] - [ 0.187870258808341, -0.075503327050643, -1.510040070000000 ]- # 6 (S) - [ -1.561016530000000, -0.554359110000000, -0.120985970000000 ] - [ -0.324191350000000, -1.851658640000000, 0.163820660000000 ] - [ -0.028547330000000, 0.200452080000000, -1.510040070000000 ]- # 7 (S) - [ -1.517535360000000, 0.026294960000000, -0.293056290000000 ] - [ -0.150981120000000, -1.772492180000000, 0.388140430000000 ] - [ -0.288812750000000, 0.492058360000000, -2.022428090000000 ]- # 8 (S) - [ -1.762743665903296, 0.009410038314115, -0.189611327060264 ] - [ -0.167866041741698, -1.527283874096704, -0.447864407298276 ] - [ -0.281728665608799, -0.496148358023462, -2.022428090000000 ]- # 9 (S) - [ -1.762743665903296, -0.009410038314115, 0.189611327060264 ] - [ 0.167866041741698, -1.527283874096704, -0.447864407298276 ] - [ 0.281728665608799, -0.496148358023462, -2.022428090000000 ]- # 10 (S) - [ -1.517535360000000, -0.026294960000000, 0.293056290000000 ] - [ 0.150981120000000, -1.772492180000000, 0.388140430000000 ] - [ 0.288812750000000, 0.492058360000000, -2.022428090000000 ]- # 11 (S) - [ -1.654762284096703, -0.230209120937287, -0.482667617060264 ] - [ -0.052933041611322, -1.635265255903297, 0.059723977298276 ] - [ -0.570541415608799, 0.004089998023462, -2.022428090000000 ]- # 12 (S) - [ -1.654762284096703, 0.230209120937287, 0.482667617060264 ] - [ 0.052933041611322, -1.635265255903297, 0.059723977298276 ] - [ 0.570541415608799, 0.004089998023462, -2.022428090000000 ]- # 13 (Cu) - [ 0.578273460000000, 0.195132540000000, -0.043863120000000 ] - [ -0.117445030000000, 0.553571470000000, 0.100928920000000 ] - [ 0.049596460000000, -0.173465980000000, 0.786882390000000 ]- # 14 (Cu) - [ 0.526107288667923, -0.147563182623177, -0.109338568552066 ] - [ 0.165014387534062, 0.605737641332077, -0.012477883727973 ] - [ 0.175024175620648, 0.043781195773209, 0.786882390000000 ]- # 15 (Cu) - [ 0.578273460000000, -0.195132540000000, 0.043863120000000 ] - [ 0.117445030000000, 0.553571470000000, 0.100928920000000 ] - [ -0.049596460000000, -0.173465980000000, 0.786882390000000 ]- # 16 (Cu) - [ 0.593386646332077, 0.126170631794504, -0.065475448552066 ] - [ -0.186406938433448, 0.538458283667923, -0.088451036272027 ] - [ 0.125427715620648, 0.129684784226791, 0.786882390000000 ]- # 17 (Cu) - [ 0.526107288667923, 0.147563182623177, 0.109338568552066 ] - [ -0.165014387534063, 0.605737641332077, -0.012477883727973 ] - [ -0.175024175620648, 0.043781195773209, 0.786882390000000 ]- # 18 (Cu) - [ 0.593386646332077, -0.126170631794504, 0.065475448552066 ] - [ 0.186406938433448, 0.538458283667923, -0.088451036272027 ] - [ -0.125427715620648, 0.129684784226791, 0.786882390000000 ]- # 19 (Ge) - [ 3.131151630000000, -0.302783950000000, -0.608298930000000 ] - [ -0.302783950000000, 2.781526850000000, 0.351201550000000 ] - [ -0.248584540000000, 0.143520350000000, 2.532511540000000 ]- # 20 (Ge) - [ 3.131151637558197, 0.302783944635426, 0.608298928645790 ] - [ 0.302783946637120, 2.781526842441803, 0.351201552345560 ] - [ 0.248584539265457, 0.143520351272266, 2.532511540000000 ]- # 21 (Ge) - [ 2.606714452441802, 0.000000003863304, 0.000000001354210 ] - [ 0.000000004864150, 3.305964027558197, -0.702403102345560 ] - [ 0.000000000734543, -0.287040701272266, 2.532511540000000 ]- # 22 (Sr) - [ 2.189534760000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.039502300000000, 0.511963030000000 ] - [ -0.000000000000000, 0.118918660000000, 2.958660000000000 ]- # 23 (Sr) - [ 2.827010415000000, 0.368046740407797, -0.443372989045674 ] - [ 0.368046741624369, 2.402026645000000, -0.255981515000000 ] - [ -0.102986580714214, -0.059459330000000, 2.958660000000000 ]- # 24 (Sr) - 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