# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e16aefbe-d747-405c-88c9-d8a525afd9ee/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 Sr2GeSe4 / Ama2 (40) / materials id 30293](https://mdr.nims.go.jp/datasets/ac5e8b4b-5b02-41e6-92ad-a3b6559d4bfd) ## 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: "Ama2" number: 40 Hall_symbol: "A 2 -2a"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.246743600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.231890180000000, 3.685345320000000 ] # b - [ 0.000000000000000, -5.231890180000000, 3.685345320000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.750000000000000, 0.760465340000000, 0.311415380000000 ] mass: 72.640000 - symbol: Ge # 2 coordinates: [ 0.250000000000000, 0.311415380000000, 0.760465340000000 ] mass: 72.640000 - symbol: Se # 3 coordinates: [ 0.250000000000000, 0.262707320000000, 0.114332600000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.750000000000000, 0.114332600000000, 0.262707320000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.250000000000000, 0.702301310000000, 0.839314310000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.750000000000000, 0.839314310000000, 0.702301310000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.441200850000000, 0.136860650000000, 0.571617110000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.558799150000000, 0.571617110000000, 0.136860650000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.058799150000000, 0.136860650000000, 0.571617110000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.941200850000000, 0.571617110000000, 0.136860650000000 ] mass: 78.960000 - symbol: Sr # 11 coordinates: [ 0.250000000000000, 0.747635140000000, 0.363207740000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.750000000000000, 0.363207740000000, 0.747635140000000 ] mass: 87.620000 - symbol: Sr # 13 coordinates: [ 0.500000000000000, 0.000732660000000, 0.000732660000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.000000000000000, 0.000732660000000, 0.000732660000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.097591980343882, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.095567755208501, 0.135672496492133 ] # b* - [ 0.000000000000000, -0.095567755208501, 0.135672496492133 ] # c*unit_cell: lattice: - [ 10.246743600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.463780359999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.370690640000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.750000000000000, 0.224524980000000, 0.535940360000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.250000000000000, 0.775475020000000, 0.535940360000000 ] mass: 72.640000 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.750000000000000, 0.724524980000000, 0.035940360000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 4 coordinates: [ 0.250000000000000, 0.275475020000000, 0.035940360000000 ] mass: 72.640000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.250000000000000, 0.074187360000000, 0.188519960000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.750000000000000, 0.925812640000000, 0.188519960000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.250000000000000, 0.931493500000000, 0.770807810000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.750000000000000, 0.068506500000000, 0.770807810000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.441200850000000, 0.782621770000000, 0.354238880000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.558799150000000, 0.217378230000000, 0.354238880000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.058799150000000, 0.782621770000000, 0.354238880000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.941200850000000, 0.217378230000000, 0.354238880000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.250000000000000, 0.574187360000000, 0.688519960000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 14 coordinates: [ 0.750000000000000, 0.425812640000000, 0.688519960000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 15 coordinates: [ 0.250000000000000, 0.431493500000000, 0.270807810000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 16 coordinates: [ 0.750000000000000, 0.568506500000000, 0.270807810000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 17 coordinates: [ 0.441200850000000, 0.282621770000000, 0.854238880000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 18 coordinates: [ 0.558799150000000, 0.717378230000000, 0.854238880000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 19 coordinates: [ 0.058799150000000, 0.282621770000000, 0.854238880000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 20 coordinates: [ 0.941200850000000, 0.717378230000000, 0.854238880000000 ] mass: 78.960000 reduced_to: 12 - symbol: Sr # 21 coordinates: [ 0.250000000000000, 0.192213700000000, 0.555421440000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.750000000000000, 0.807786300000000, 0.555421440000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000732660000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000732660000000 ] mass: 87.620000 reduced_to: 24 - symbol: Sr # 25 coordinates: [ 0.250000000000000, 0.692213700000000, 0.055421440000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 26 coordinates: [ 0.750000000000000, 0.307786300000000, 0.055421440000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500732660000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500732660000000 ] mass: 87.620000 reduced_to: 24supercell: lattice: - [ 20.493487200000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.463780359999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.741381280000001 ] # c points: - symbol: Ge # 1 coordinates: [ 0.375000000000000, 0.224524980000000, 0.267970180000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.875000000000000, 0.224524980000000, 0.267970180000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 3 coordinates: [ 0.375000000000000, 0.224524980000000, 0.767970180000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 4 coordinates: [ 0.875000000000000, 0.224524980000000, 0.767970180000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 5 coordinates: [ 0.125000000000000, 0.775475020000000, 0.267970180000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.625000000000000, 0.775475020000000, 0.267970180000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 7 coordinates: [ 0.125000000000000, 0.775475020000000, 0.767970180000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 8 coordinates: [ 0.625000000000000, 0.775475020000000, 0.767970180000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 9 coordinates: [ 0.375000000000000, 0.724524980000000, 0.017970180000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 10 coordinates: [ 0.875000000000000, 0.724524980000000, 0.017970180000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 11 coordinates: [ 0.375000000000000, 0.724524980000000, 0.517970180000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 12 coordinates: [ 0.875000000000000, 0.724524980000000, 0.517970180000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 13 coordinates: [ 0.125000000000000, 0.275475020000000, 0.017970180000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 14 coordinates: [ 0.625000000000000, 0.275475020000000, 0.017970180000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 15 coordinates: [ 0.125000000000000, 0.275475020000000, 0.517970180000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 16 coordinates: [ 0.625000000000000, 0.275475020000000, 0.517970180000000 ] mass: 72.640000 reduced_to: 5 - symbol: Se # 17 coordinates: [ 0.125000000000000, 0.074187360000000, 0.094259980000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.625000000000000, 0.074187360000000, 0.094259980000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.125000000000000, 0.074187360000000, 0.594259980000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.625000000000000, 0.074187360000000, 0.594259980000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.375000000000000, 0.925812640000000, 0.094259980000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.875000000000000, 0.925812640000000, 0.094259980000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.375000000000000, 0.925812640000000, 0.594259980000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.875000000000000, 0.925812640000000, 0.594259980000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.125000000000000, 0.931493500000000, 0.385403905000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.625000000000000, 0.931493500000000, 0.385403905000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.125000000000000, 0.931493500000000, 0.885403905000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.625000000000000, 0.931493500000000, 0.885403905000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.375000000000000, 0.068506500000000, 0.385403905000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.875000000000000, 0.068506500000000, 0.385403905000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.375000000000000, 0.068506500000000, 0.885403905000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.875000000000000, 0.068506500000000, 0.885403905000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.220600425000000, 0.782621770000000, 0.177119440000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.720600425000000, 0.782621770000000, 0.177119440000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.220600425000000, 0.782621770000000, 0.677119440000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.720600425000000, 0.782621770000000, 0.677119440000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.279399575000000, 0.217378230000000, 0.177119440000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.779399575000000, 0.217378230000000, 0.177119440000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.279399575000000, 0.217378230000000, 0.677119440000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.779399575000000, 0.217378230000000, 0.677119440000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.029399575000000, 0.782621770000000, 0.177119440000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.529399575000000, 0.782621770000000, 0.177119440000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.029399575000000, 0.782621770000000, 0.677119440000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.529399575000000, 0.782621770000000, 0.677119440000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.470600425000000, 0.217378230000000, 0.177119440000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.970600425000000, 0.217378230000000, 0.177119440000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.470600425000000, 0.217378230000000, 0.677119440000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.970600425000000, 0.217378230000000, 0.677119440000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.125000000000000, 0.574187360000000, 0.344259980000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 50 coordinates: [ 0.625000000000000, 0.574187360000000, 0.344259980000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 51 coordinates: [ 0.125000000000000, 0.574187360000000, 0.844259980000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 52 coordinates: [ 0.625000000000000, 0.574187360000000, 0.844259980000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 53 coordinates: [ 0.375000000000000, 0.425812640000000, 0.344259980000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 54 coordinates: [ 0.875000000000000, 0.425812640000000, 0.344259980000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 55 coordinates: [ 0.375000000000000, 0.425812640000000, 0.844259980000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 56 coordinates: [ 0.875000000000000, 0.425812640000000, 0.844259980000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 57 coordinates: [ 0.125000000000000, 0.431493500000000, 0.135403905000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 58 coordinates: [ 0.625000000000000, 0.431493500000000, 0.135403905000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 59 coordinates: [ 0.125000000000000, 0.431493500000000, 0.635403905000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 60 coordinates: [ 0.625000000000000, 0.431493500000000, 0.635403905000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 61 coordinates: [ 0.375000000000000, 0.568506500000000, 0.135403905000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 62 coordinates: [ 0.875000000000000, 0.568506500000000, 0.135403905000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 63 coordinates: [ 0.375000000000000, 0.568506500000000, 0.635403905000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 64 coordinates: [ 0.875000000000000, 0.568506500000000, 0.635403905000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 65 coordinates: [ 0.220600425000000, 0.282621770000000, 0.427119440000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 66 coordinates: [ 0.720600425000000, 0.282621770000000, 0.427119440000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 67 coordinates: [ 0.220600425000000, 0.282621770000000, 0.927119440000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 68 coordinates: [ 0.720600425000000, 0.282621770000000, 0.927119440000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 69 coordinates: [ 0.279399575000000, 0.717378230000000, 0.427119440000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 70 coordinates: [ 0.779399575000000, 0.717378230000000, 0.427119440000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 71 coordinates: [ 0.279399575000000, 0.717378230000000, 0.927119440000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 72 coordinates: [ 0.779399575000000, 0.717378230000000, 0.927119440000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 73 coordinates: [ 0.029399575000000, 0.282621770000000, 0.427119440000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 74 coordinates: [ 0.529399575000000, 0.282621770000000, 0.427119440000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 75 coordinates: [ 0.029399575000000, 0.282621770000000, 0.927119440000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 76 coordinates: [ 0.529399575000000, 0.282621770000000, 0.927119440000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 77 coordinates: [ 0.470600425000000, 0.717378230000000, 0.427119440000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 78 coordinates: [ 0.970600425000000, 0.717378230000000, 0.427119440000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 79 coordinates: [ 0.470600425000000, 0.717378230000000, 0.927119440000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 80 coordinates: [ 0.970600425000000, 0.717378230000000, 0.927119440000000 ] mass: 78.960000 reduced_to: 45 - symbol: Sr # 81 coordinates: [ 0.125000000000000, 0.192213700000000, 0.277710720000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 82 coordinates: [ 0.625000000000000, 0.192213700000000, 0.277710720000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 83 coordinates: [ 0.125000000000000, 0.192213700000000, 0.777710720000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 84 coordinates: [ 0.625000000000000, 0.192213700000000, 0.777710720000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 85 coordinates: [ 0.375000000000000, 0.807786300000000, 0.277710720000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 86 coordinates: [ 0.875000000000000, 0.807786300000000, 0.277710720000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 87 coordinates: [ 0.375000000000000, 0.807786300000000, 0.777710720000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 88 coordinates: [ 0.875000000000000, 0.807786300000000, 0.777710720000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000366330000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000366330000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 91 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500366330000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 92 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500366330000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000366330000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000366330000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 95 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500366330000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 96 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500366330000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 97 coordinates: [ 0.125000000000000, 0.692213700000000, 0.027710720000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 98 coordinates: [ 0.625000000000000, 0.692213700000000, 0.027710720000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 99 coordinates: [ 0.125000000000000, 0.692213700000000, 0.527710720000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 100 coordinates: [ 0.625000000000000, 0.692213700000000, 0.527710720000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 101 coordinates: [ 0.375000000000000, 0.307786300000000, 0.027710720000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 102 coordinates: [ 0.875000000000000, 0.307786300000000, 0.027710720000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 103 coordinates: [ 0.375000000000000, 0.307786300000000, 0.527710720000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 104 coordinates: [ 0.875000000000000, 0.307786300000000, 0.527710720000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 105 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250366330000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 106 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250366330000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750366330000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750366330000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 109 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250366330000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 110 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250366330000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750366330000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750366330000000 ] mass: 87.620000 reduced_to: 93born_effective_charge:- # 1 (Ge) - [ 2.604771420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.533557270000000, 0.069727700000000 ] - [ 0.000000000000000, -0.297300570000000, 2.766967190000000 ]- # 2 (Ge) - [ 2.604771420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.533557270000000, -0.069727700000000 ] - [ 0.000000000000000, 0.297300570000000, 2.766967190000000 ]- # 3 (Se) - [ -1.883875730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.067509760000000, -0.280626150000000 ] - [ 0.000000000000000, -0.319974940000000, -2.375563880000000 ]- # 4 (Se) - [ -1.883875730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.067509760000000, 0.280626150000000 ] - [ 0.000000000000000, 0.319974940000000, -2.375563880000000 ]- # 5 (Se) - [ -1.694110970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.170140290000000, 0.030006680000000 ] - [ 0.000000000000000, -0.063320260000000, -1.667049510000000 ]- # 6 (Se) - [ -1.694110970000000, 0.000000000000000, 0.000000000000000 ] - 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