# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8f51016d-da03-4c9d-b7de-be5db350cc0a/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 Sr3Li4(GeN3)2 / C2/m (12) / materials id 567371](https://mdr.nims.go.jp/datasets/eae5add3-6b55-4f14-bb61-163ab4fbaf35) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.059340080000000, -4.984115820000000, -0.001424445000000 ] # a - [ 3.059340080000000, 4.984115820000000, -0.001424445000000 ] # b - [ -0.145119030000000, 0.000000000000000, 6.278897410000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.810179250000000, 0.189820750000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.189820750000000, 0.810179250000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Li # 4 coordinates: [ 0.183780110000000, 0.541104450000000, 0.119780540000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.816219890000000, 0.458895550000000, 0.880219460000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.458895550000000, 0.816219890000000, 0.880219460000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.541104450000000, 0.183780110000000, 0.119780540000000 ] mass: 6.941000 - symbol: Ge # 8 coordinates: [ 0.613001840000000, 0.613001840000000, 0.320711720000000 ] mass: 72.640000 - symbol: Ge # 9 coordinates: [ 0.386998160000000, 0.386998160000000, 0.679288280000000 ] mass: 72.640000 - symbol: N # 10 coordinates: [ 0.451450650000000, 0.138603990000000, 0.801744830000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.548549350000000, 0.861396010000000, 0.198255170000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.299514360000000, 0.299514360000000, 0.367661950000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.700485640000000, 0.700485640000000, 0.632338050000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.138603990000000, 0.451450650000000, 0.801744830000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.861396010000000, 0.548549350000000, 0.198255170000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.163435697752068, -0.100318696045069, 0.003777355859865 ] # a* - [ 0.163435697752068, 0.100318696045069, 0.003777355859865 ] # b* - [ 0.000074154790971, 0.000000000000000, 0.159265344848394 ] # c*unit_cell: lattice: - [ 6.118680160000000, 0.000000000000000, -0.002848890000000 ] # a - [ 0.000000000000000, 9.968231640000001, 0.000000000000000 ] # b - [ -0.145119030000000, 0.000000000000000, 6.278897410000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.189820750000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.810179250000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.689820750000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.500000000000000, 0.310179250000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Li # 7 coordinates: [ 0.862442280000000, 0.678662170000000, 0.119780540000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.137557720000000, 0.321337830000000, 0.880219460000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.137557720000000, 0.678662170000000, 0.880219460000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.862442280000000, 0.321337830000000, 0.119780540000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.362442280000000, 0.178662170000000, 0.119780540000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 12 coordinates: [ 0.637557720000000, 0.821337830000000, 0.880219460000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 13 coordinates: [ 0.637557720000000, 0.178662170000000, 0.880219460000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.362442280000000, 0.821337830000000, 0.119780540000000 ] mass: 6.941000 reduced_to: 10 - symbol: Ge # 15 coordinates: [ 0.113001840000000, 0.500000000000000, 0.320711720000000 ] mass: 72.640000 reduced_to: 15 - symbol: Ge # 16 coordinates: [ 0.886998160000000, 0.500000000000000, 0.679288280000000 ] mass: 72.640000 reduced_to: 16 - symbol: Ge # 17 coordinates: [ 0.613001840000000, 0.000000000000000, 0.320711720000000 ] mass: 72.640000 reduced_to: 15 - symbol: Ge # 18 coordinates: [ 0.386998160000000, 0.000000000000000, 0.679288280000000 ] mass: 72.640000 reduced_to: 16 - symbol: N # 19 coordinates: [ 0.795027320000000, 0.343576670000000, 0.801744830000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.204972680000000, 0.656423330000000, 0.198255170000000 ] mass: 14.006700 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.799514360000000, 0.500000000000000, 0.367661950000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.200485640000000, 0.500000000000000, 0.632338050000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.795027320000000, 0.656423330000000, 0.801744830000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.204972680000000, 0.343576670000000, 0.198255170000000 ] mass: 14.006700 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.295027320000000, 0.843576670000000, 0.801744830000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 26 coordinates: [ 0.704972680000000, 0.156423330000000, 0.198255170000000 ] mass: 14.006700 reduced_to: 20 - symbol: N # 27 coordinates: [ 0.299514360000000, 0.000000000000000, 0.367661950000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 28 coordinates: [ 0.700485640000000, 0.000000000000000, 0.632338050000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 29 coordinates: [ 0.295027320000000, 0.156423330000000, 0.801744830000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 30 coordinates: [ 0.704972680000000, 0.843576670000000, 0.198255170000000 ] mass: 14.006700 reduced_to: 24supercell: lattice: - [ 12.237360320000001, 0.000000000000000, -0.005697780000000 ] # a - [ 0.000000000000000, 9.968231640000001, 0.000000000000000 ] # b - [ -0.290238060000000, 0.000000000000000, 12.557794820000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.189820750000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.189820750000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.189820750000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.189820750000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.810179250000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.810179250000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.810179250000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.810179250000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.250000000000000, 0.689820750000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 14 coordinates: [ 0.750000000000000, 0.689820750000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 15 coordinates: [ 0.250000000000000, 0.689820750000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 16 coordinates: [ 0.750000000000000, 0.689820750000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 17 coordinates: [ 0.250000000000000, 0.310179250000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 18 coordinates: [ 0.750000000000000, 0.310179250000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 19 coordinates: [ 0.250000000000000, 0.310179250000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 20 coordinates: [ 0.750000000000000, 0.310179250000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Li # 25 coordinates: [ 0.431221140000000, 0.678662170000000, 0.059890270000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.931221140000000, 0.678662170000000, 0.059890270000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.431221140000000, 0.678662170000000, 0.559890270000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.931221140000000, 0.678662170000000, 0.559890270000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.068778860000000, 0.321337830000000, 0.440109730000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.568778860000000, 0.321337830000000, 0.440109730000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.068778860000000, 0.321337830000000, 0.940109730000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.568778860000000, 0.321337830000000, 0.940109730000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.068778860000000, 0.678662170000000, 0.440109730000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.568778860000000, 0.678662170000000, 0.440109730000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.068778860000000, 0.678662170000000, 0.940109730000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.568778860000000, 0.678662170000000, 0.940109730000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.431221140000000, 0.321337830000000, 0.059890270000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.931221140000000, 0.321337830000000, 0.059890270000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.431221140000000, 0.321337830000000, 0.559890270000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.931221140000000, 0.321337830000000, 0.559890270000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.181221140000000, 0.178662170000000, 0.059890270000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 42 coordinates: [ 0.681221140000000, 0.178662170000000, 0.059890270000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 43 coordinates: [ 0.181221140000000, 0.178662170000000, 0.559890270000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 44 coordinates: [ 0.681221140000000, 0.178662170000000, 0.559890270000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 45 coordinates: [ 0.318778860000000, 0.821337830000000, 0.440109730000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 46 coordinates: [ 0.818778860000000, 0.821337830000000, 0.440109730000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 47 coordinates: [ 0.318778860000000, 0.821337830000000, 0.940109730000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 48 coordinates: [ 0.818778860000000, 0.821337830000000, 0.940109730000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 49 coordinates: [ 0.318778860000000, 0.178662170000000, 0.440109730000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 50 coordinates: [ 0.818778860000000, 0.178662170000000, 0.440109730000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 51 coordinates: [ 0.318778860000000, 0.178662170000000, 0.940109730000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 52 coordinates: [ 0.818778860000000, 0.178662170000000, 0.940109730000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 53 coordinates: [ 0.181221140000000, 0.821337830000000, 0.059890270000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 54 coordinates: [ 0.681221140000000, 0.821337830000000, 0.059890270000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 55 coordinates: [ 0.181221140000000, 0.821337830000000, 0.559890270000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 56 coordinates: [ 0.681221140000000, 0.821337830000000, 0.559890270000000 ] mass: 6.941000 reduced_to: 37 - symbol: Ge # 57 coordinates: [ 0.056500920000000, 0.500000000000000, 0.160355860000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 58 coordinates: [ 0.556500920000000, 0.500000000000000, 0.160355860000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 59 coordinates: [ 0.056500920000000, 0.500000000000000, 0.660355860000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 60 coordinates: [ 0.556500920000000, 0.500000000000000, 0.660355860000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 61 coordinates: [ 0.443499080000000, 0.500000000000000, 0.339644140000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 62 coordinates: [ 0.943499080000000, 0.500000000000000, 0.339644140000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 63 coordinates: [ 0.443499080000000, 0.500000000000000, 0.839644140000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 64 coordinates: [ 0.943499080000000, 0.500000000000000, 0.839644140000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 65 coordinates: [ 0.306500920000000, 0.000000000000000, 0.160355860000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 66 coordinates: [ 0.806500920000000, 0.000000000000000, 0.160355860000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 67 coordinates: [ 0.306500920000000, 0.000000000000000, 0.660355860000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 68 coordinates: [ 0.806500920000000, 0.000000000000000, 0.660355860000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 69 coordinates: [ 0.193499080000000, 0.000000000000000, 0.339644140000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 70 coordinates: [ 0.693499080000000, 0.000000000000000, 0.339644140000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 71 coordinates: [ 0.193499080000000, 0.000000000000000, 0.839644140000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 72 coordinates: [ 0.693499080000000, 0.000000000000000, 0.839644140000000 ] mass: 72.640000 reduced_to: 61 - symbol: N # 73 coordinates: [ 0.397513660000000, 0.343576670000000, 0.400872415000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.897513660000000, 0.343576670000000, 0.400872415000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.397513660000000, 0.343576670000000, 0.900872415000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.897513660000000, 0.343576670000000, 0.900872415000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.102486340000000, 0.656423330000000, 0.099127585000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 78 coordinates: [ 0.602486340000000, 0.656423330000000, 0.099127585000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 79 coordinates: [ 0.102486340000000, 0.656423330000000, 0.599127585000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 80 coordinates: [ 0.602486340000000, 0.656423330000000, 0.599127585000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 81 coordinates: [ 0.399757180000000, 0.500000000000000, 0.183830975000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 82 coordinates: [ 0.899757180000000, 0.500000000000000, 0.183830975000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 83 coordinates: [ 0.399757180000000, 0.500000000000000, 0.683830975000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 84 coordinates: [ 0.899757180000000, 0.500000000000000, 0.683830975000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 85 coordinates: [ 0.100242820000000, 0.500000000000000, 0.316169025000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 86 coordinates: [ 0.600242820000000, 0.500000000000000, 0.316169025000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 87 coordinates: [ 0.100242820000000, 0.500000000000000, 0.816169025000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 88 coordinates: [ 0.600242820000000, 0.500000000000000, 0.816169025000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 89 coordinates: [ 0.397513660000000, 0.656423330000000, 0.400872415000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 90 coordinates: [ 0.897513660000000, 0.656423330000000, 0.400872415000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 91 coordinates: [ 0.397513660000000, 0.656423330000000, 0.900872415000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 92 coordinates: [ 0.897513660000000, 0.656423330000000, 0.900872415000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 93 coordinates: [ 0.102486340000000, 0.343576670000000, 0.099127585000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 94 coordinates: [ 0.602486340000000, 0.343576670000000, 0.099127585000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 95 coordinates: [ 0.102486340000000, 0.343576670000000, 0.599127585000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 96 coordinates: [ 0.602486340000000, 0.343576670000000, 0.599127585000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 97 coordinates: [ 0.147513660000000, 0.843576670000000, 0.400872415000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 98 coordinates: [ 0.647513660000000, 0.843576670000000, 0.400872415000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 99 coordinates: [ 0.147513660000000, 0.843576670000000, 0.900872415000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 100 coordinates: [ 0.647513660000000, 0.843576670000000, 0.900872415000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 101 coordinates: [ 0.352486340000000, 0.156423330000000, 0.099127585000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 102 coordinates: [ 0.852486340000000, 0.156423330000000, 0.099127585000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 103 coordinates: [ 0.352486340000000, 0.156423330000000, 0.599127585000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 104 coordinates: [ 0.852486340000000, 0.156423330000000, 0.599127585000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 105 coordinates: [ 0.149757180000000, 0.000000000000000, 0.183830975000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 106 coordinates: [ 0.649757180000000, 0.000000000000000, 0.183830975000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 107 coordinates: [ 0.149757180000000, 0.000000000000000, 0.683830975000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 108 coordinates: [ 0.649757180000000, 0.000000000000000, 0.683830975000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 109 coordinates: [ 0.350242820000000, 0.000000000000000, 0.316169025000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 110 coordinates: [ 0.850242820000000, 0.000000000000000, 0.316169025000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 111 coordinates: [ 0.350242820000000, 0.000000000000000, 0.816169025000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 112 coordinates: [ 0.850242820000000, 0.000000000000000, 0.816169025000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 113 coordinates: [ 0.147513660000000, 0.156423330000000, 0.400872415000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 114 coordinates: [ 0.647513660000000, 0.156423330000000, 0.400872415000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 115 coordinates: [ 0.147513660000000, 0.156423330000000, 0.900872415000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 116 coordinates: [ 0.647513660000000, 0.156423330000000, 0.900872415000000 ] mass: 14.006700 reduced_to: 89 - symbol: N # 117 coordinates: [ 0.352486340000000, 0.843576670000000, 0.099127585000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 118 coordinates: [ 0.852486340000000, 0.843576670000000, 0.099127585000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 119 coordinates: [ 0.352486340000000, 0.843576670000000, 0.599127585000000 ] mass: 14.006700 reduced_to: 93 - symbol: N # 120 coordinates: [ 0.852486340000000, 0.843576670000000, 0.599127585000000 ] mass: 14.006700 reduced_to: 93born_effective_charge:- # 1 (Sr) - [ 2.680607770000000, 0.000000000000000, 0.053075370000000 ] - [ 0.000000000000000, 2.588063630000000, 0.000000000000000 ] - [ 0.111674410000000, 0.000000000000000, 1.887363600000000 ]- # 2 (Sr) - [ 2.680607770000000, 0.000000000000000, 0.053075370000000 ] - [ 0.000000000000000, 2.588063630000000, 0.000000000000000 ] - [ 0.111674410000000, 0.000000000000000, 1.887363600000000 ]- # 3 (Sr) - [ 2.955804390000000, 0.000000000000000, -0.133804040000000 ] - [ 0.000000000000000, 2.506256740000000, -0.000000000000000 ] - [ -0.377227680000000, -0.000000000000000, 2.928702330000000 ]- # 4 (Li) - [ 0.821416540000000, -0.189369970000000, 0.071826070000000 ] - [ -0.247821430000000, 0.984235990000000, 0.046148750000000 ] - [ 0.030319910000000, -0.062680870000000, 1.073387670000000 ]- # 5 (Li) - [ 0.821416540000000, -0.189369970000000, 0.071826070000000 ] - [ -0.247821430000000, 0.984235990000000, 0.046148750000000 ] - [ 0.030319910000000, -0.062680870000000, 1.073387670000000 ]- # 6 (Li) - [ 0.821416540000000, 0.189369970000000, 0.071826070000000 ] - 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