# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/567b68c2-07ba-4c68-96b6-9388b44e9c3a/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 Li3CuS2 / Pbcn (60) / materials id 753737](https://mdr.nims.go.jp/datasets/e1f3dbe6-0de5-4631-ac3a-18fceba1723c) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.241123520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.971186570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.241026080000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.749986630000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.250013370000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.750003560000000, 0.425432600000000, 0.500101000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.750003560000000, 0.574567400000000, 0.000101000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.749996440000000, 0.074567400000000, 0.000101000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.749996440000000, 0.925432600000000, 0.500101000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.750013370000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.249986630000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.250003560000000, 0.074567400000000, 0.499899000000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.250003560000000, 0.925432600000000, 0.999899000000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.249996440000000, 0.425432600000000, 0.999899000000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.249996440000000, 0.574567400000000, 0.499899000000000 ] mass: 6.941000 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.249984970000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.750015030000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.500000000000000, 0.250015030000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.500000000000000, 0.749984970000000, 0.750000000000000 ] mass: 63.546000 - symbol: S # 17 coordinates: [ 0.749999460000000, 0.371734530000000, 0.999983720000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.749999460000000, 0.628265470000000, 0.499983720000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.750000540000000, 0.871734530000000, 0.999983720000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.750000540000000, 0.128265470000000, 0.499983720000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.249999460000000, 0.128265470000000, 0.000016280000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.249999460000000, 0.871734530000000, 0.500016280000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.250000540000000, 0.371734530000000, 0.500016280000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.250000540000000, 0.628265470000000, 0.000016280000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.190798785066603, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.083533908201382, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.190802332355499 ] # c*unit_cell: lattice: - [ 5.241123520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.971186570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.241026080000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.749986630000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.250013370000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.750003560000000, 0.425432600000000, 0.500101000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.750003560000000, 0.574567400000000, 0.000101000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.749996440000000, 0.074567400000000, 0.000101000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.749996440000000, 0.925432600000000, 0.500101000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.750013370000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.249986630000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.250003560000000, 0.074567400000000, 0.499899000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.250003560000000, 0.925432600000000, 0.999899000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.249996440000000, 0.425432600000000, 0.999899000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.249996440000000, 0.574567400000000, 0.499899000000000 ] mass: 6.941000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.249984970000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.750015030000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.500000000000000, 0.250015030000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.500000000000000, 0.749984970000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.749999460000000, 0.371734530000000, 0.999983720000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.749999460000000, 0.628265470000000, 0.499983720000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.750000540000000, 0.871734530000000, 0.999983720000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.750000540000000, 0.128265470000000, 0.499983720000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.249999460000000, 0.128265470000000, 0.000016280000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.249999460000000, 0.871734530000000, 0.500016280000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.250000540000000, 0.371734530000000, 0.500016280000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.250000540000000, 0.628265470000000, 0.000016280000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 15.723370560000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.971186570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.482052160000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.749986630000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333333333333, 0.749986630000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.666666666666667, 0.749986630000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.749986630000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.333333333333333, 0.749986630000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.666666666666667, 0.749986630000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.250013370000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.333333333333333, 0.250013370000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.666666666666667, 0.250013370000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.250013370000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 11 coordinates: [ 0.333333333333333, 0.250013370000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 12 coordinates: [ 0.666666666666667, 0.250013370000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 13 coordinates: [ 0.250001186666667, 0.425432600000000, 0.250050500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.583334520000000, 0.425432600000000, 0.250050500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.916667853333333, 0.425432600000000, 0.250050500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.250001186666667, 0.425432600000000, 0.750050500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.583334520000000, 0.425432600000000, 0.750050500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.916667853333333, 0.425432600000000, 0.750050500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 19 coordinates: [ 0.250001186666667, 0.574567400000000, 0.000050500000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.583334520000000, 0.574567400000000, 0.000050500000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.916667853333333, 0.574567400000000, 0.000050500000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.250001186666667, 0.574567400000000, 0.500050500000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.583334520000000, 0.574567400000000, 0.500050500000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.916667853333333, 0.574567400000000, 0.500050500000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.249998813333333, 0.074567400000000, 0.000050500000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.583332146666667, 0.074567400000000, 0.000050500000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.916665480000000, 0.074567400000000, 0.000050500000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.249998813333333, 0.074567400000000, 0.500050500000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.583332146666667, 0.074567400000000, 0.500050500000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.916665480000000, 0.074567400000000, 0.500050500000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.249998813333333, 0.925432600000000, 0.250050500000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.583332146666667, 0.925432600000000, 0.250050500000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.916665480000000, 0.925432600000000, 0.250050500000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 34 coordinates: [ 0.249998813333333, 0.925432600000000, 0.750050500000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 35 coordinates: [ 0.583332146666667, 0.925432600000000, 0.750050500000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 36 coordinates: [ 0.916665480000000, 0.925432600000000, 0.750050500000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 37 coordinates: [ 0.166666666666667, 0.750013370000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.500000000000000, 0.750013370000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.833333333333333, 0.750013370000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.166666666666667, 0.750013370000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.500000000000000, 0.750013370000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.833333333333333, 0.750013370000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.166666666666667, 0.249986630000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 44 coordinates: [ 0.500000000000000, 0.249986630000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 45 coordinates: [ 0.833333333333333, 0.249986630000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 46 coordinates: [ 0.166666666666667, 0.249986630000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 47 coordinates: [ 0.500000000000000, 0.249986630000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 48 coordinates: [ 0.833333333333333, 0.249986630000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 49 coordinates: [ 0.083334520000000, 0.074567400000000, 0.249949500000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 50 coordinates: [ 0.416667853333333, 0.074567400000000, 0.249949500000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 51 coordinates: [ 0.750001186666667, 0.074567400000000, 0.249949500000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 52 coordinates: [ 0.083334520000000, 0.074567400000000, 0.749949500000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 53 coordinates: [ 0.416667853333333, 0.074567400000000, 0.749949500000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 54 coordinates: [ 0.750001186666667, 0.074567400000000, 0.749949500000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 55 coordinates: [ 0.083334520000000, 0.925432600000000, 0.499949500000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 56 coordinates: [ 0.416667853333333, 0.925432600000000, 0.499949500000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 57 coordinates: [ 0.750001186666667, 0.925432600000000, 0.499949500000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 58 coordinates: [ 0.083334520000000, 0.925432600000000, 0.999949500000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 59 coordinates: [ 0.416667853333333, 0.925432600000000, 0.999949500000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 60 coordinates: [ 0.750001186666667, 0.925432600000000, 0.999949500000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 61 coordinates: [ 0.083332146666667, 0.425432600000000, 0.499949500000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 62 coordinates: [ 0.416665480000000, 0.425432600000000, 0.499949500000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 63 coordinates: [ 0.749998813333333, 0.425432600000000, 0.499949500000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 64 coordinates: [ 0.083332146666667, 0.425432600000000, 0.999949500000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 65 coordinates: [ 0.416665480000000, 0.425432600000000, 0.999949500000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 66 coordinates: [ 0.749998813333333, 0.425432600000000, 0.999949500000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 67 coordinates: [ 0.083332146666667, 0.574567400000000, 0.249949500000000 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 68 coordinates: [ 0.416665480000000, 0.574567400000000, 0.249949500000000 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 69 coordinates: [ 0.749998813333333, 0.574567400000000, 0.249949500000000 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 70 coordinates: [ 0.083332146666667, 0.574567400000000, 0.749949500000000 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 71 coordinates: [ 0.416665480000000, 0.574567400000000, 0.749949500000000 ] mass: 6.941000 reduced_to: 67 - symbol: Li # 72 coordinates: [ 0.749998813333333, 0.574567400000000, 0.749949500000000 ] mass: 6.941000 reduced_to: 67 - symbol: Cu # 73 coordinates: [ 0.000000000000000, 0.249984970000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.333333333333333, 0.249984970000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.666666666666667, 0.249984970000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.000000000000000, 0.249984970000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.333333333333333, 0.249984970000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 78 coordinates: [ 0.666666666666667, 0.249984970000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.000000000000000, 0.750015030000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 80 coordinates: [ 0.333333333333333, 0.750015030000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 81 coordinates: [ 0.666666666666667, 0.750015030000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 82 coordinates: [ 0.000000000000000, 0.750015030000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 83 coordinates: [ 0.333333333333333, 0.750015030000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 84 coordinates: [ 0.666666666666667, 0.750015030000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 79 - symbol: Cu # 85 coordinates: [ 0.166666666666667, 0.250015030000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 86 coordinates: [ 0.500000000000000, 0.250015030000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 87 coordinates: [ 0.833333333333333, 0.250015030000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 88 coordinates: [ 0.166666666666667, 0.250015030000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 89 coordinates: [ 0.500000000000000, 0.250015030000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 90 coordinates: [ 0.833333333333333, 0.250015030000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 91 coordinates: [ 0.166666666666667, 0.749984970000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 92 coordinates: [ 0.500000000000000, 0.749984970000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 93 coordinates: [ 0.833333333333333, 0.749984970000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 94 coordinates: [ 0.166666666666667, 0.749984970000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 95 coordinates: [ 0.500000000000000, 0.749984970000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 96 coordinates: [ 0.833333333333333, 0.749984970000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: S # 97 coordinates: [ 0.249999820000000, 0.371734530000000, 0.499991860000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.583333153333333, 0.371734530000000, 0.499991860000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.916666486666667, 0.371734530000000, 0.499991860000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.249999820000000, 0.371734530000000, 0.999991860000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.583333153333333, 0.371734530000000, 0.999991860000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.916666486666667, 0.371734530000000, 0.999991860000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.249999820000000, 0.628265470000000, 0.249991860000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 104 coordinates: [ 0.583333153333333, 0.628265470000000, 0.249991860000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 105 coordinates: [ 0.916666486666667, 0.628265470000000, 0.249991860000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 106 coordinates: [ 0.249999820000000, 0.628265470000000, 0.749991860000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 107 coordinates: [ 0.583333153333333, 0.628265470000000, 0.749991860000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 108 coordinates: [ 0.916666486666667, 0.628265470000000, 0.749991860000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 109 coordinates: [ 0.250000180000000, 0.871734530000000, 0.499991860000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.583333513333333, 0.871734530000000, 0.499991860000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.916666846666667, 0.871734530000000, 0.499991860000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.250000180000000, 0.871734530000000, 0.999991860000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 113 coordinates: [ 0.583333513333333, 0.871734530000000, 0.999991860000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 114 coordinates: [ 0.916666846666667, 0.871734530000000, 0.999991860000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 115 coordinates: [ 0.250000180000000, 0.128265470000000, 0.249991860000000 ] mass: 32.065000 reduced_to: 115 - symbol: S # 116 coordinates: [ 0.583333513333333, 0.128265470000000, 0.249991860000000 ] mass: 32.065000 reduced_to: 115 - symbol: S # 117 coordinates: [ 0.916666846666667, 0.128265470000000, 0.249991860000000 ] mass: 32.065000 reduced_to: 115 - symbol: S # 118 coordinates: [ 0.250000180000000, 0.128265470000000, 0.749991860000000 ] mass: 32.065000 reduced_to: 115 - symbol: S # 119 coordinates: [ 0.583333513333333, 0.128265470000000, 0.749991860000000 ] mass: 32.065000 reduced_to: 115 - symbol: S # 120 coordinates: [ 0.916666846666667, 0.128265470000000, 0.749991860000000 ] mass: 32.065000 reduced_to: 115 - symbol: S # 121 coordinates: [ 0.083333153333333, 0.128265470000000, 0.000008140000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 122 coordinates: [ 0.416666486666667, 0.128265470000000, 0.000008140000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 123 coordinates: [ 0.749999820000000, 0.128265470000000, 0.000008140000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 124 coordinates: [ 0.083333153333333, 0.128265470000000, 0.500008140000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 125 coordinates: [ 0.416666486666667, 0.128265470000000, 0.500008140000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 126 coordinates: [ 0.749999820000000, 0.128265470000000, 0.500008140000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 127 coordinates: [ 0.083333153333333, 0.871734530000000, 0.250008140000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 128 coordinates: [ 0.416666486666667, 0.871734530000000, 0.250008140000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 129 coordinates: [ 0.749999820000000, 0.871734530000000, 0.250008140000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 130 coordinates: [ 0.083333153333333, 0.871734530000000, 0.750008140000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 131 coordinates: [ 0.416666486666667, 0.871734530000000, 0.750008140000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 132 coordinates: [ 0.749999820000000, 0.871734530000000, 0.750008140000000 ] mass: 32.065000 reduced_to: 127 - symbol: S # 133 coordinates: [ 0.083333513333333, 0.371734530000000, 0.250008140000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 134 coordinates: [ 0.416666846666667, 0.371734530000000, 0.250008140000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 135 coordinates: [ 0.750000180000000, 0.371734530000000, 0.250008140000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 136 coordinates: [ 0.083333513333333, 0.371734530000000, 0.750008140000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 137 coordinates: [ 0.416666846666667, 0.371734530000000, 0.750008140000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 138 coordinates: [ 0.750000180000000, 0.371734530000000, 0.750008140000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 139 coordinates: [ 0.083333513333333, 0.628265470000000, 0.000008140000000 ] mass: 32.065000 reduced_to: 139 - symbol: S # 140 coordinates: [ 0.416666846666667, 0.628265470000000, 0.000008140000000 ] mass: 32.065000 reduced_to: 139 - symbol: S # 141 coordinates: [ 0.750000180000000, 0.628265470000000, 0.000008140000000 ] mass: 32.065000 reduced_to: 139 - symbol: S # 142 coordinates: [ 0.083333513333333, 0.628265470000000, 0.500008140000000 ] mass: 32.065000 reduced_to: 139 - symbol: S # 143 coordinates: [ 0.416666846666667, 0.628265470000000, 0.500008140000000 ] mass: 32.065000 reduced_to: 139 - symbol: S # 144 coordinates: [ 0.750000180000000, 0.628265470000000, 0.500008140000000 ] mass: 32.065000 reduced_to: 139born_effective_charge:- # 1 (Li) - [ 0.940489790000000, 0.000000000000000, 0.000015020000000 ] - [ 0.000000000000000, 0.540806190000000, 0.000000000000000 ] - [ 0.000003960000000, 0.000000000000000, 0.940490600000000 ]- # 2 (Li) - [ 0.940489790000000, 0.000000000000000, 0.000015020000000 ] - [ 0.000000000000000, 0.540806190000000, 0.000000000000000 ] - [ 0.000003960000000, 0.000000000000000, 0.940490600000000 ]- # 3 (Li) - [ 1.207252010000000, -0.000006770000000, 0.029259670000000 ] - [ -0.000028590000000, 1.315272240000000, -0.000176040000000 ] - [ 0.029259950000000, -0.000082260000000, 1.207250960000000 ]- # 4 (Li) - [ 1.207252010000000, 0.000006770000000, 0.029259670000000 ] - [ 0.000028590000000, 1.315272240000000, 0.000176040000000 ] - [ 0.029259950000000, 0.000082260000000, 1.207250960000000 ]- # 5 (Li) - [ 1.207252010000000, -0.000006770000000, -0.029259670000000 ] - [ -0.000028590000000, 1.315272240000000, 0.000176040000000 ] - [ -0.029259950000000, 0.000082260000000, 1.207250960000000 ]- # 6 (Li) - [ 1.207252010000000, 0.000006770000000, -0.029259670000000 ] - [ 0.000028590000000, 1.315272240000000, -0.000176040000000 ] - [ -0.029259950000000, -0.000082260000000, 1.207250960000000 ]- # 7 (Li) - [ 0.940489790000000, 0.000000000000000, -0.000015020000000 ] - [ 0.000000000000000, 0.540806190000000, 0.000000000000000 ] - [ -0.000003960000000, 0.000000000000000, 0.940490600000000 ]- # 8 (Li) - [ 0.940489790000000, 0.000000000000000, -0.000015020000000 ] - [ 0.000000000000000, 0.540806190000000, 0.000000000000000 ] - [ -0.000003960000000, 0.000000000000000, 0.940490600000000 ]- # 9 (Li) - [ 1.207252010000000, 0.000006770000000, -0.029259670000000 ] - [ 0.000028590000000, 1.315272240000000, -0.000176040000000 ] - [ -0.029259950000000, -0.000082260000000, 1.207250960000000 ]- # 10 (Li) - [ 1.207252010000000, -0.000006770000000, -0.029259670000000 ] - [ -0.000028590000000, 1.315272240000000, 0.000176040000000 ] - [ -0.029259950000000, 0.000082260000000, 1.207250960000000 ]- # 11 (Li) - [ 1.207252010000000, 0.000006770000000, 0.029259670000000 ] - [ 0.000028590000000, 1.315272240000000, 0.000176040000000 ] - [ 0.029259950000000, 0.000082260000000, 1.207250960000000 ]- # 12 (Li) - [ 1.207252010000000, -0.000006770000000, 0.029259670000000 ] - [ -0.000028590000000, 1.315272240000000, -0.000176040000000 ] - [ 0.029259950000000, -0.000082260000000, 1.207250960000000 ]- # 13 (Cu) - [ 0.674668890000000, 0.000000000000000, 0.000027860000000 ] - [ 0.000000000000000, 0.655095310000000, 0.000000000000000 ] - [ -0.000015230000000, 0.000000000000000, 0.674645970000000 ]- # 14 (Cu) - [ 0.674668890000000, 0.000000000000000, 0.000027860000000 ] - [ 0.000000000000000, 0.655095310000000, 0.000000000000000 ] - [ -0.000015230000000, 0.000000000000000, 0.674645970000000 ]- # 15 (Cu) - [ 0.674668890000000, 0.000000000000000, -0.000027860000000 ] - [ 0.000000000000000, 0.655095310000000, 0.000000000000000 ] - [ 0.000015230000000, 0.000000000000000, 0.674645970000000 ]- # 16 (Cu) - [ 0.674668890000000, 0.000000000000000, -0.000027860000000 ] - [ 0.000000000000000, 0.655095310000000, 0.000000000000000 ] - [ 0.000015230000000, 0.000000000000000, 0.674645970000000 ]- # 17 (S) - [ -2.014831350000000, 0.000059120000000, 0.261068010000000 ] - [ -0.000057160000000, -1.913222990000000, 0.000069470000000 ] - [ 0.261061030000000, -0.000067300000000, -2.014819240000000 ]- # 18 (S) - [ -2.014831350000000, -0.000059120000000, 0.261068010000000 ] - [ 0.000057160000000, -1.913222990000000, -0.000069470000000 ] - [ 0.261061030000000, 0.000067300000000, -2.014819240000000 ]- # 19 (S) - [ -2.014831350000000, -0.000059120000000, -0.261068010000000 ] - [ 0.000057160000000, -1.913222990000000, 0.000069470000000 ] - [ -0.261061030000000, -0.000067300000000, -2.014819240000000 ]- # 20 (S) - [ -2.014831350000000, 0.000059120000000, -0.261068010000000 ] - [ -0.000057160000000, -1.913222990000000, -0.000069470000000 ] - [ -0.261061030000000, 0.000067300000000, -2.014819240000000 ]- # 21 (S) - [ -2.014831350000000, -0.000059120000000, -0.261068010000000 ] - [ 0.000057160000000, -1.913222990000000, 0.000069470000000 ] - [ -0.261061030000000, -0.000067300000000, -2.014819240000000 ]- # 22 (S) - [ -2.014831350000000, 0.000059120000000, -0.261068010000000 ] - [ -0.000057160000000, -1.913222990000000, -0.000069470000000 ] - 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