# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1d527536-523e-4823-ac33-c6c95f182ee2/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 Li4TiS4 / I-42m (121) / materials id 867699](https://mdr.nims.go.jp/datasets/7814d2fe-e4d5-4ab1-aece-a762153baa87) ## 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: "I-42m" number: 121 Hall_symbol: "I -4 2"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, 2 ]primitive_cell: lattice: - [ -2.914543545000000, 2.914543545000000, 5.279935075000000 ] # a - [ 2.914543545000000, -2.914543545000000, 5.279935075000000 ] # b - [ 2.914543545000000, 2.914543545000000, -5.279935075000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.284221550000000, 0.284221550000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.715778450000000, 0.715778450000000, 0.000000000000000 ] mass: 6.941000 - symbol: Ti # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: S # 6 coordinates: [ 0.099506260000000, 0.655517380000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.900493740000000, 0.900493740000000, 0.556011120000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.655517380000000, 0.099506260000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.344482620000000, 0.344482620000000, 0.443988880000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.171553449890213, 0.094698134143250 ] # a* - [ 0.171553449890213, 0.000000000000000, 0.094698134143250 ] # b* - [ 0.171553449890213, 0.171553449890213, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.829087090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.829087090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.559870150000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.284221550000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.215778450000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.784221550000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.715778450000000 ] mass: 6.941000 reduced_to: 4 - symbol: Ti # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.278005560000000, 0.721994440000000, 0.377511820000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.778005560000000, 0.778005560000000, 0.122488180000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.721994440000000, 0.278005560000000, 0.377511820000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.221994440000000, 0.221994440000000, 0.122488180000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.778005560000000, 0.221994440000000, 0.877511820000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 16 coordinates: [ 0.278005560000000, 0.278005560000000, 0.622488180000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 17 coordinates: [ 0.221994440000000, 0.778005560000000, 0.877511820000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 18 coordinates: [ 0.721994440000000, 0.721994440000000, 0.622488180000000 ] mass: 32.065000 reduced_to: 14supercell: lattice: - [ 11.658174180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.658174180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.119740300000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.142110775000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.142110775000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.142110775000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.142110775000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.642110775000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.642110775000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.642110775000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.642110775000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.107889225000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.107889225000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.107889225000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.107889225000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.607889225000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.607889225000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.607889225000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.607889225000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.392110775000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.392110775000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.392110775000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.392110775000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.892110775000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.892110775000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.892110775000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.892110775000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.357889225000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.357889225000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.357889225000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.357889225000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.857889225000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.857889225000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.857889225000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.857889225000000 ] mass: 6.941000 reduced_to: 25 - symbol: Ti # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: S # 81 coordinates: [ 0.139002780000000, 0.360997220000000, 0.188755910000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.639002780000000, 0.360997220000000, 0.188755910000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.139002780000000, 0.860997220000000, 0.188755910000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.639002780000000, 0.860997220000000, 0.188755910000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.139002780000000, 0.360997220000000, 0.688755910000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 86 coordinates: [ 0.639002780000000, 0.360997220000000, 0.688755910000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 87 coordinates: [ 0.139002780000000, 0.860997220000000, 0.688755910000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 88 coordinates: [ 0.639002780000000, 0.860997220000000, 0.688755910000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 89 coordinates: [ 0.389002780000000, 0.389002780000000, 0.061244090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.889002780000000, 0.389002780000000, 0.061244090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.389002780000000, 0.889002780000000, 0.061244090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.889002780000000, 0.889002780000000, 0.061244090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.389002780000000, 0.389002780000000, 0.561244090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 94 coordinates: [ 0.889002780000000, 0.389002780000000, 0.561244090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 95 coordinates: [ 0.389002780000000, 0.889002780000000, 0.561244090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 96 coordinates: [ 0.889002780000000, 0.889002780000000, 0.561244090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 97 coordinates: [ 0.360997220000000, 0.139002780000000, 0.188755910000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.860997220000000, 0.139002780000000, 0.188755910000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.360997220000000, 0.639002780000000, 0.188755910000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.860997220000000, 0.639002780000000, 0.188755910000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.360997220000000, 0.139002780000000, 0.688755910000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.860997220000000, 0.139002780000000, 0.688755910000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.360997220000000, 0.639002780000000, 0.688755910000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.860997220000000, 0.639002780000000, 0.688755910000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.110997220000000, 0.110997220000000, 0.061244090000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.610997220000000, 0.110997220000000, 0.061244090000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.110997220000000, 0.610997220000000, 0.061244090000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.610997220000000, 0.610997220000000, 0.061244090000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.110997220000000, 0.110997220000000, 0.561244090000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 110 coordinates: [ 0.610997220000000, 0.110997220000000, 0.561244090000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 111 coordinates: [ 0.110997220000000, 0.610997220000000, 0.561244090000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 112 coordinates: [ 0.610997220000000, 0.610997220000000, 0.561244090000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 113 coordinates: [ 0.389002780000000, 0.110997220000000, 0.438755910000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 114 coordinates: [ 0.889002780000000, 0.110997220000000, 0.438755910000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 115 coordinates: [ 0.389002780000000, 0.610997220000000, 0.438755910000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 116 coordinates: [ 0.889002780000000, 0.610997220000000, 0.438755910000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 117 coordinates: [ 0.389002780000000, 0.110997220000000, 0.938755910000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 118 coordinates: [ 0.889002780000000, 0.110997220000000, 0.938755910000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 119 coordinates: [ 0.389002780000000, 0.610997220000000, 0.938755910000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 120 coordinates: [ 0.889002780000000, 0.610997220000000, 0.938755910000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 121 coordinates: [ 0.139002780000000, 0.139002780000000, 0.311244090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 122 coordinates: [ 0.639002780000000, 0.139002780000000, 0.311244090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 123 coordinates: [ 0.139002780000000, 0.639002780000000, 0.311244090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 124 coordinates: [ 0.639002780000000, 0.639002780000000, 0.311244090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 125 coordinates: [ 0.139002780000000, 0.139002780000000, 0.811244090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 126 coordinates: [ 0.639002780000000, 0.139002780000000, 0.811244090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 127 coordinates: [ 0.139002780000000, 0.639002780000000, 0.811244090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 128 coordinates: [ 0.639002780000000, 0.639002780000000, 0.811244090000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 129 coordinates: [ 0.110997220000000, 0.389002780000000, 0.438755910000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 130 coordinates: [ 0.610997220000000, 0.389002780000000, 0.438755910000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 131 coordinates: [ 0.110997220000000, 0.889002780000000, 0.438755910000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 132 coordinates: [ 0.610997220000000, 0.889002780000000, 0.438755910000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 133 coordinates: [ 0.110997220000000, 0.389002780000000, 0.938755910000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 134 coordinates: [ 0.610997220000000, 0.389002780000000, 0.938755910000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 135 coordinates: [ 0.110997220000000, 0.889002780000000, 0.938755910000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 136 coordinates: [ 0.610997220000000, 0.889002780000000, 0.938755910000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 137 coordinates: [ 0.360997220000000, 0.360997220000000, 0.311244090000000 ] mass: 32.065000 reduced_to: 105 - 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