# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/46a87801-4c07-4bf0-a149-d9ccfd51b13c/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 SrLi4N2 / I4_1/amd (141) / materials id 15845](https://mdr.nims.go.jp/datasets/21a904f5-b6f4-4751-aa3e-73154c8aa926) ## 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: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -1.891408635000000, 1.891408635000000, 13.336836699999999 ] # a - [ 1.891408635000000, -1.891408635000000, 13.336836699999999 ] # b - [ 1.891408635000000, 1.891408635000000, -13.336836699999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.646307430000000, 0.146307430000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.896307430000000, 0.896307430000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.321988980000000, 0.821988980000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.571988980000000, 0.571988980000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.428011020000000, 0.428011020000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.103692570000000, 0.103692570000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.853692570000000, 0.353692570000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.178011020000000, 0.678011020000000, 0.500000000000000 ] mass: 6.941000 - symbol: N # 9 coordinates: [ 0.181991720000000, 0.181991720000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.931991720000000, 0.431991720000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.568008280000000, 0.068008280000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.818008280000000, 0.818008280000000, 0.000000000000000 ] mass: 14.006700 - symbol: Sr # 13 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.264353239563168, 0.037490149369528 ] # a* - [ 0.264353239563168, 0.000000000000000, 0.037490149369528 ] # b* - [ 0.264353239563168, 0.264353239563168, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.782817270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.782817270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.673673399999998 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.146307430000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.396307430000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.321988980000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.571988980000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428011020000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.603692570000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.353692570000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.178011020000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.646307430000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.896307430000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.821988980000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.071988980000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.928011020000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.103692570000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.853692570000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.678011020000000 ] mass: 6.941000 reduced_to: 8 - symbol: N # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.181991720000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.431991720000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.568008280000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.318008280000000 ] mass: 14.006700 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.681991720000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.931991720000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.068008280000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.818008280000000 ] mass: 14.006700 reduced_to: 20 - symbol: Sr # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 26supercell: lattice: - [ 7.565634540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.565634540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.673673399999998 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.146307430000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.146307430000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.146307430000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.146307430000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.396307430000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.396307430000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.396307430000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.396307430000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.321988980000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.321988980000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.321988980000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.321988980000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.571988980000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.571988980000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.571988980000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.571988980000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428011020000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.428011020000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.428011020000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.428011020000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.603692570000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.603692570000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.603692570000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.603692570000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.353692570000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.353692570000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.353692570000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.353692570000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.178011020000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.178011020000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.178011020000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.178011020000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.646307430000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.646307430000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.646307430000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.646307430000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.896307430000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.896307430000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.896307430000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.896307430000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.821988980000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.821988980000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.821988980000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.821988980000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.071988980000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.071988980000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.071988980000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.071988980000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.928011020000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.928011020000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.928011020000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.928011020000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.103692570000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.103692570000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.103692570000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.103692570000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.853692570000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.853692570000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.853692570000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.853692570000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.678011020000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.678011020000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.678011020000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.678011020000000 ] mass: 6.941000 reduced_to: 29 - symbol: N # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.181991720000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.181991720000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.181991720000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.181991720000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.431991720000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.431991720000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.431991720000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.431991720000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.568008280000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.568008280000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.568008280000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.568008280000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.318008280000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.318008280000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.318008280000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.318008280000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.681991720000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.681991720000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.681991720000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.681991720000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.931991720000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.931991720000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.931991720000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.931991720000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.068008280000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.068008280000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.068008280000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.068008280000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.818008280000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.818008280000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.818008280000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.818008280000000 ] mass: 14.006700 reduced_to: 77 - symbol: Sr # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 101born_effective_charge:- # 1 (Li) - [ 0.449981880000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.896171300000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.013768640000000 ]- # 2 (Li) - [ 0.896171300000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.449981880000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.013768640000000 ]- # 3 (Li) - [ 0.805997340000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.009064240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.922252520000000 ]- # 4 (Li) - [ 1.009064240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.805997340000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.922252520000000 ]- # 5 (Li) - [ 0.805997340000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.009064240000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.922252520000000 ]- # 6 (Li) - [ 0.449981880000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.896171300000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.013768640000000 ]- # 7 (Li) - [ 0.896171300000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.449981880000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.013768640000000 ]- # 8 (Li) - [ 1.009064240000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.805997340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.922252520000000 ]- # 9 (N) - [ -2.132688710000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.746553820000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.971204060000000 ]- # 10 (N) - [ -2.746553820000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.132688710000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.971204060000000 ]- # 11 (N) - [ -2.132688710000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.746553820000000, 0.000000000000000 ] - 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