# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/37d49e74-7bc3-4a9c-939f-472ca0fb8eae/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 Li3BiS3 / Pna2_1 (33) / materials id 753520](https://mdr.nims.go.jp/datasets/fe397394-aba4-40b0-90a8-c09c968f7303) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.454866590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.807315630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.171618620000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.955363760000000, 0.971360630000000, 0.764890780000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.884652090000000, 0.667585120000000, 0.326543810000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.767269170000000, 0.643112550000000, 0.619560970000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.732730830000000, 0.143112550000000, 0.119560970000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.615347910000000, 0.167585120000000, 0.826543810000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.544636240000000, 0.471360630000000, 0.264890780000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.455363760000000, 0.528639370000000, 0.764890780000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.384652090000000, 0.832414880000000, 0.326543810000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.267269170000000, 0.856887450000000, 0.619560970000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.232730830000000, 0.356887450000000, 0.119560970000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.115347910000000, 0.332414880000000, 0.826543810000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.044636240000000, 0.028639370000000, 0.264890780000000 ] mass: 6.941000 - symbol: Bi # 13 coordinates: [ 0.701181370000000, 0.119833970000000, 0.499627080000000 ] mass: 208.980400 - symbol: Bi # 14 coordinates: [ 0.798818630000000, 0.619833970000000, 0.999627080000000 ] mass: 208.980400 - symbol: Bi # 15 coordinates: [ 0.201181370000000, 0.380166030000000, 0.499627080000000 ] mass: 208.980400 - symbol: Bi # 16 coordinates: [ 0.298818630000000, 0.880166030000000, 0.999627080000000 ] mass: 208.980400 - symbol: S # 17 coordinates: [ 0.968914430000000, 0.870098060000000, 0.505579090000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.845953760000000, 0.320139250000000, 0.312991230000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.839314110000000, 0.318599860000000, 0.691631030000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.660685890000000, 0.818599860000000, 0.191631030000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.654046240000000, 0.820139250000000, 0.812991230000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.531085570000000, 0.370098060000000, 0.005579090000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.468914430000000, 0.629901940000000, 0.505579090000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.345953760000000, 0.179860750000000, 0.312991230000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.339314110000000, 0.181400140000000, 0.691631030000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.160685890000000, 0.681400140000000, 0.191631030000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.154046240000000, 0.679860750000000, 0.812991230000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.031085570000000, 0.129901940000000, 0.005579090000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.134140562802479, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.146900783561875, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.098312769811655 ] # c*unit_cell: lattice: - [ 7.454866590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.807315630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.171618620000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.955363760000000, 0.971360630000000, 0.764890780000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.884652090000000, 0.667585120000000, 0.326543810000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.767269170000000, 0.643112550000000, 0.619560970000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.732730830000000, 0.143112550000000, 0.119560970000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.615347910000000, 0.167585120000000, 0.826543810000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.544636240000000, 0.471360630000000, 0.264890780000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.455363760000000, 0.528639370000000, 0.764890780000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.384652090000000, 0.832414880000000, 0.326543810000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.267269170000000, 0.856887450000000, 0.619560970000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.232730830000000, 0.356887450000000, 0.119560970000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.115347910000000, 0.332414880000000, 0.826543810000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.044636240000000, 0.028639370000000, 0.264890780000000 ] mass: 6.941000 reduced_to: 12 - symbol: Bi # 13 coordinates: [ 0.701181370000000, 0.119833970000000, 0.499627080000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.798818630000000, 0.619833970000000, 0.999627080000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 15 coordinates: [ 0.201181370000000, 0.380166030000000, 0.499627080000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 16 coordinates: [ 0.298818630000000, 0.880166030000000, 0.999627080000000 ] mass: 208.980400 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.968914430000000, 0.870098060000000, 0.505579090000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.845953760000000, 0.320139250000000, 0.312991230000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.839314110000000, 0.318599860000000, 0.691631030000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.660685890000000, 0.818599860000000, 0.191631030000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.654046240000000, 0.820139250000000, 0.812991230000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.531085570000000, 0.370098060000000, 0.005579090000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.468914430000000, 0.629901940000000, 0.505579090000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.345953760000000, 0.179860750000000, 0.312991230000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.339314110000000, 0.181400140000000, 0.691631030000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.160685890000000, 0.681400140000000, 0.191631030000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.154046240000000, 0.679860750000000, 0.812991230000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.031085570000000, 0.129901940000000, 0.005579090000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 14.909733180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.614631259999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.171618620000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.477681880000000, 0.485680315000000, 0.764890780000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.977681880000000, 0.485680315000000, 0.764890780000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.477681880000000, 0.985680315000000, 0.764890780000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.977681880000000, 0.985680315000000, 0.764890780000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.442326045000000, 0.333792560000000, 0.326543810000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.942326045000000, 0.333792560000000, 0.326543810000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.442326045000000, 0.833792560000000, 0.326543810000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.942326045000000, 0.833792560000000, 0.326543810000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.383634585000000, 0.321556275000000, 0.619560970000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.883634585000000, 0.321556275000000, 0.619560970000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.383634585000000, 0.821556275000000, 0.619560970000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.883634585000000, 0.821556275000000, 0.619560970000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.366365415000000, 0.071556275000000, 0.119560970000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.866365415000000, 0.071556275000000, 0.119560970000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.366365415000000, 0.571556275000000, 0.119560970000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.866365415000000, 0.571556275000000, 0.119560970000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.307673955000000, 0.083792560000000, 0.826543810000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.807673955000000, 0.083792560000000, 0.826543810000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.307673955000000, 0.583792560000000, 0.826543810000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.807673955000000, 0.583792560000000, 0.826543810000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.272318120000000, 0.235680315000000, 0.264890780000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.772318120000000, 0.235680315000000, 0.264890780000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.272318120000000, 0.735680315000000, 0.264890780000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.772318120000000, 0.735680315000000, 0.264890780000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.227681880000000, 0.264319685000000, 0.764890780000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.727681880000000, 0.264319685000000, 0.764890780000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.227681880000000, 0.764319685000000, 0.764890780000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.727681880000000, 0.764319685000000, 0.764890780000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.192326045000000, 0.416207440000000, 0.326543810000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.692326045000000, 0.416207440000000, 0.326543810000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.192326045000000, 0.916207440000000, 0.326543810000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.692326045000000, 0.916207440000000, 0.326543810000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.133634585000000, 0.428443725000000, 0.619560970000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.633634585000000, 0.428443725000000, 0.619560970000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.133634585000000, 0.928443725000000, 0.619560970000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.633634585000000, 0.928443725000000, 0.619560970000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.116365415000000, 0.178443725000000, 0.119560970000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.616365415000000, 0.178443725000000, 0.119560970000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.116365415000000, 0.678443725000000, 0.119560970000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.616365415000000, 0.678443725000000, 0.119560970000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.057673955000000, 0.166207440000000, 0.826543810000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.557673955000000, 0.166207440000000, 0.826543810000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.057673955000000, 0.666207440000000, 0.826543810000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.557673955000000, 0.666207440000000, 0.826543810000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.022318120000000, 0.014319685000000, 0.264890780000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.522318120000000, 0.014319685000000, 0.264890780000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 47 coordinates: [ 0.022318120000000, 0.514319685000000, 0.264890780000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 48 coordinates: [ 0.522318120000000, 0.514319685000000, 0.264890780000000 ] mass: 6.941000 reduced_to: 45 - symbol: Bi # 49 coordinates: [ 0.350590685000000, 0.059916985000000, 0.499627080000000 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 50 coordinates: [ 0.850590685000000, 0.059916985000000, 0.499627080000000 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 51 coordinates: [ 0.350590685000000, 0.559916985000000, 0.499627080000000 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 52 coordinates: [ 0.850590685000000, 0.559916985000000, 0.499627080000000 ] mass: 208.980400 reduced_to: 49 - symbol: Bi # 53 coordinates: [ 0.399409315000000, 0.309916985000000, 0.999627080000000 ] mass: 208.980400 reduced_to: 53 - symbol: Bi # 54 coordinates: [ 0.899409315000000, 0.309916985000000, 0.999627080000000 ] mass: 208.980400 reduced_to: 53 - symbol: Bi # 55 coordinates: [ 0.399409315000000, 0.809916985000000, 0.999627080000000 ] mass: 208.980400 reduced_to: 53 - symbol: Bi # 56 coordinates: [ 0.899409315000000, 0.809916985000000, 0.999627080000000 ] mass: 208.980400 reduced_to: 53 - symbol: Bi # 57 coordinates: [ 0.100590685000000, 0.190083015000000, 0.499627080000000 ] mass: 208.980400 reduced_to: 57 - symbol: Bi # 58 coordinates: [ 0.600590685000000, 0.190083015000000, 0.499627080000000 ] mass: 208.980400 reduced_to: 57 - symbol: Bi # 59 coordinates: [ 0.100590685000000, 0.690083015000000, 0.499627080000000 ] mass: 208.980400 reduced_to: 57 - symbol: Bi # 60 coordinates: [ 0.600590685000000, 0.690083015000000, 0.499627080000000 ] mass: 208.980400 reduced_to: 57 - symbol: Bi # 61 coordinates: [ 0.149409315000000, 0.440083015000000, 0.999627080000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 62 coordinates: [ 0.649409315000000, 0.440083015000000, 0.999627080000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 63 coordinates: [ 0.149409315000000, 0.940083015000000, 0.999627080000000 ] mass: 208.980400 reduced_to: 61 - symbol: Bi # 64 coordinates: [ 0.649409315000000, 0.940083015000000, 0.999627080000000 ] mass: 208.980400 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.484457215000000, 0.435049030000000, 0.505579090000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.984457215000000, 0.435049030000000, 0.505579090000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.484457215000000, 0.935049030000000, 0.505579090000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.984457215000000, 0.935049030000000, 0.505579090000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.422976880000000, 0.160069625000000, 0.312991230000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.922976880000000, 0.160069625000000, 0.312991230000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.422976880000000, 0.660069625000000, 0.312991230000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.922976880000000, 0.660069625000000, 0.312991230000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.419657055000000, 0.159299930000000, 0.691631030000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.919657055000000, 0.159299930000000, 0.691631030000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.419657055000000, 0.659299930000000, 0.691631030000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.919657055000000, 0.659299930000000, 0.691631030000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.330342945000000, 0.409299930000000, 0.191631030000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.830342945000000, 0.409299930000000, 0.191631030000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.330342945000000, 0.909299930000000, 0.191631030000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.830342945000000, 0.909299930000000, 0.191631030000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.327023120000000, 0.410069625000000, 0.812991230000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.827023120000000, 0.410069625000000, 0.812991230000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.327023120000000, 0.910069625000000, 0.812991230000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.827023120000000, 0.910069625000000, 0.812991230000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.265542785000000, 0.185049030000000, 0.005579090000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.765542785000000, 0.185049030000000, 0.005579090000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.265542785000000, 0.685049030000000, 0.005579090000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.765542785000000, 0.685049030000000, 0.005579090000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.234457215000000, 0.314950970000000, 0.505579090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.734457215000000, 0.314950970000000, 0.505579090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.234457215000000, 0.814950970000000, 0.505579090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.734457215000000, 0.814950970000000, 0.505579090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.172976880000000, 0.089930375000000, 0.312991230000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.672976880000000, 0.089930375000000, 0.312991230000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.172976880000000, 0.589930375000000, 0.312991230000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.672976880000000, 0.589930375000000, 0.312991230000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.169657055000000, 0.090700070000000, 0.691631030000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.669657055000000, 0.090700070000000, 0.691631030000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.169657055000000, 0.590700070000000, 0.691631030000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.669657055000000, 0.590700070000000, 0.691631030000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.080342945000000, 0.340700070000000, 0.191631030000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.580342945000000, 0.340700070000000, 0.191631030000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.080342945000000, 0.840700070000000, 0.191631030000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.580342945000000, 0.840700070000000, 0.191631030000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.077023120000000, 0.339930375000000, 0.812991230000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.577023120000000, 0.339930375000000, 0.812991230000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.077023120000000, 0.839930375000000, 0.812991230000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.577023120000000, 0.839930375000000, 0.812991230000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.015542785000000, 0.064950970000000, 0.005579090000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.515542785000000, 0.064950970000000, 0.005579090000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.015542785000000, 0.564950970000000, 0.005579090000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.515542785000000, 0.564950970000000, 0.005579090000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.159750840000000, 0.179983660000000, 0.148687930000000 ] - [ 0.125322610000000, 0.989150400000000, -0.208465120000000 ] - [ -0.045213030000000, -0.340399880000000, 1.313421770000000 ]- # 2 (Li) - [ 1.072737110000000, -0.147751510000000, -0.006603180000000 ] - [ 0.262908570000000, 1.108376130000000, 0.099541600000000 ] - [ -0.109901550000000, -0.226765050000000, 1.106904250000000 ]- # 3 (Li) - [ 1.070540680000000, -0.117541590000000, 0.064362380000000 ] - [ 0.289793740000000, 1.134961990000000, -0.026826790000000 ] - [ 0.003822950000000, 0.219666620000000, 1.085348770000000 ]- # 4 (Li) - [ 1.070540680000000, 0.117541590000000, -0.064362380000000 ] - [ -0.289793740000000, 1.134961990000000, -0.026826790000000 ] - [ -0.003822950000000, 0.219666620000000, 1.085348770000000 ]- # 5 (Li) - [ 1.072737110000000, 0.147751510000000, 0.006603180000000 ] - [ -0.262908570000000, 1.108376130000000, 0.099541600000000 ] - [ 0.109901550000000, -0.226765050000000, 1.106904250000000 ]- # 6 (Li) - [ 1.159750840000000, -0.179983660000000, -0.148687930000000 ] - [ -0.125322610000000, 0.989150400000000, -0.208465120000000 ] - [ 0.045213030000000, -0.340399880000000, 1.313421770000000 ]- # 7 (Li) - [ 1.159750840000000, -0.179983660000000, 0.148687930000000 ] - [ -0.125322610000000, 0.989150400000000, 0.208465120000000 ] - [ -0.045213030000000, 0.340399880000000, 1.313421770000000 ]- # 8 (Li) - [ 1.072737110000000, 0.147751510000000, -0.006603180000000 ] - [ -0.262908570000000, 1.108376130000000, -0.099541600000000 ] - [ -0.109901550000000, 0.226765050000000, 1.106904250000000 ]- # 9 (Li) - [ 1.070540680000000, 0.117541590000000, 0.064362380000000 ] - [ -0.289793740000000, 1.134961990000000, 0.026826790000000 ] - [ 0.003822950000000, -0.219666620000000, 1.085348770000000 ]- # 10 (Li) - [ 1.070540680000000, -0.117541590000000, -0.064362380000000 ] - [ 0.289793740000000, 1.134961990000000, 0.026826790000000 ] - [ -0.003822950000000, -0.219666620000000, 1.085348770000000 ]- # 11 (Li) - [ 1.072737110000000, -0.147751510000000, 0.006603180000000 ] - [ 0.262908570000000, 1.108376130000000, -0.099541600000000 ] - [ 0.109901550000000, 0.226765050000000, 1.106904250000000 ]- # 12 (Li) - [ 1.159750840000000, 0.179983660000000, -0.148687930000000 ] - [ 0.125322610000000, 0.989150400000000, 0.208465120000000 ] - [ 0.045213030000000, 0.340399880000000, 1.313421770000000 ]- # 13 (Bi) - [ 3.847664840000000, -0.036928370000000, 0.099972160000000 ] - [ -0.374113470000000, 3.001176340000000, -0.033613200000000 ] - [ 0.148339540000000, -0.002141740000000, 3.604486640000000 ]- # 14 (Bi) - [ 3.847664840000000, 0.036928370000000, -0.099972160000000 ] - [ 0.374113470000000, 3.001176340000000, -0.033613200000000 ] - [ -0.148339540000000, -0.002141740000000, 3.604486640000000 ]- # 15 (Bi) - [ 3.847664840000000, 0.036928370000000, 0.099972160000000 ] - [ 0.374113470000000, 3.001176340000000, 0.033613200000000 ] - [ 0.148339540000000, 0.002141740000000, 3.604486640000000 ]- # 16 (Bi) - [ 3.847664840000000, -0.036928370000000, -0.099972160000000 ] - [ -0.374113470000000, 3.001176340000000, 0.033613200000000 ] - [ -0.148339540000000, 0.002141740000000, 3.604486640000000 ]- # 17 (S) - [ -2.574403810000000, 0.699840920000000, -0.074030780000000 ] - [ 0.834517490000000, -2.468958340000000, 0.030462750000000 ] - [ -0.038045150000000, 0.031493750000000, -1.857414860000000 ]- # 18 (S) - [ -2.218656650000000, -0.333682170000000, -0.075384340000000 ] - [ -0.263702720000000, -1.915444800000000, 0.581105700000000 ] - [ 0.077220580000000, 0.692627700000000, -2.547536410000000 ]- # 19 (S) - [ -2.357633030000000, -0.355789200000000, -0.106746440000000 ] - [ -0.402474260000000, -1.849261710000000, -0.592804350000000 ] - [ -0.394182950000000, -0.599193450000000, -2.705210170000000 ]- # 20 (S) - [ -2.357633030000000, 0.355789200000000, 0.106746440000000 ] - [ 0.402474260000000, -1.849261710000000, -0.592804350000000 ] - [ 0.394182950000000, -0.599193450000000, -2.705210170000000 ]- # 21 (S) - [ -2.218656650000000, 0.333682170000000, 0.075384340000000 ] - [ 0.263702720000000, -1.915444800000000, 0.581105700000000 ] - [ -0.077220580000000, 0.692627700000000, -2.547536410000000 ]- # 22 (S) - [ -2.574403810000000, -0.699840920000000, 0.074030780000000 ] - [ -0.834517490000000, -2.468958340000000, 0.030462750000000 ] - [ 0.038045150000000, 0.031493750000000, -1.857414860000000 ]- # 23 (S) - [ -2.574403810000000, -0.699840920000000, -0.074030780000000 ] - [ -0.834517490000000, -2.468958340000000, -0.030462750000000 ] - [ -0.038045150000000, -0.031493750000000, -1.857414860000000 ]- # 24 (S) - [ -2.218656650000000, 0.333682170000000, -0.075384340000000 ] - [ 0.263702720000000, -1.915444800000000, -0.581105700000000 ] - [ 0.077220580000000, -0.692627700000000, -2.547536410000000 ]- # 25 (S) - [ -2.357633030000000, 0.355789200000000, -0.106746440000000 ] - [ 0.402474260000000, -1.849261710000000, 0.592804350000000 ] - [ -0.394182950000000, 0.599193450000000, -2.705210170000000 ]- # 26 (S) - 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