# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2556bdde-aa4a-44f8-91eb-70dfcef7fc21/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 Cs2Zn3S4 / Ibam (72) / materials id 505633](https://mdr.nims.go.jp/datasets/7123e7d8-7538-4913-9fc4-d0d4c92fc283) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Ibam" number: 72 Hall_symbol: "-I 2 2c"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: - [ -2.883705960000000, 5.619550545000000, 6.861800175000000 ] # a - [ 2.883705960000000, -5.619550545000000, 6.861800175000000 ] # b - [ 2.883705960000000, 5.619550545000000, -6.861800175000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.120654550000000, 0.233961420000000, 0.354615970000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.379345450000000, 0.733961420000000, 0.113306870000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.620654550000000, 0.266038580000000, 0.886693130000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.879345450000000, 0.766038580000000, 0.645384030000000 ] mass: 132.905452 - symbol: Zn # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.476225330000000, 0.250000000000000, 0.226225330000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.023774670000000, 0.250000000000000, 0.773774670000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.523774670000000, 0.750000000000000, 0.773774670000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.976225330000000, 0.750000000000000, 0.226225330000000 ] mass: 65.380000 - symbol: S # 11 coordinates: [ 0.522136750000000, 0.375954300000000, 0.587662510000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.977863250000000, 0.565525760000000, 0.853817550000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.711708210000000, 0.124045700000000, 0.146182450000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.788291790000000, 0.934474240000000, 0.412337490000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.477863250000000, 0.624045700000000, 0.412337490000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.022136750000000, 0.434474240000000, 0.146182450000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.288291790000000, 0.875954300000000, 0.853817550000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.211708210000000, 0.065525760000000, 0.587662510000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.088975087241608, 0.072867175850104 ] # a* - [ 0.173387996881624, 0.000000000000000, 0.072867175850104 ] # b* - [ 0.173387996881624, 0.088975087241608, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.767411920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.239101090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.723600350000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.233961420000000, 0.120654550000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.733961420000000, 0.379345450000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.266038580000000, 0.620654550000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.766038580000000, 0.879345450000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.733961420000000, 0.620654550000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.233961420000000, 0.879345450000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.766038580000000, 0.120654550000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 8 coordinates: [ 0.266038580000000, 0.379345450000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.500000000000000, 0.726225330000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.500000000000000, 0.273774670000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.500000000000000, 0.273774670000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.726225330000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.226225330000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.773774670000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.773774670000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 20 coordinates: [ 0.000000000000000, 0.226225330000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 14 - symbol: S # 21 coordinates: [ 0.220740030000000, 0.366922480000000, 0.155214270000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.220740030000000, 0.633077520000000, 0.344785730000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.779259970000000, 0.366922480000000, 0.344785730000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.779259970000000, 0.633077520000000, 0.155214270000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.779259970000000, 0.633077520000000, 0.844785730000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.779259970000000, 0.366922480000000, 0.655214270000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.220740030000000, 0.633077520000000, 0.655214270000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.220740030000000, 0.366922480000000, 0.844785730000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.720740030000000, 0.866922480000000, 0.655214270000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 30 coordinates: [ 0.720740030000000, 0.133077520000000, 0.844785730000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 31 coordinates: [ 0.279259970000000, 0.866922480000000, 0.844785730000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 32 coordinates: [ 0.279259970000000, 0.133077520000000, 0.655214270000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 33 coordinates: [ 0.279259970000000, 0.133077520000000, 0.344785730000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 34 coordinates: [ 0.279259970000000, 0.866922480000000, 0.155214270000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 35 coordinates: [ 0.720740030000000, 0.133077520000000, 0.155214270000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 36 coordinates: [ 0.720740030000000, 0.866922480000000, 0.344785730000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 11.534823840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 22.478202180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.723600350000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.116980710000000, 0.060327275000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.616980710000000, 0.060327275000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.116980710000000, 0.560327275000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.616980710000000, 0.560327275000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.366980710000000, 0.189672725000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.866980710000000, 0.189672725000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.366980710000000, 0.689672725000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.866980710000000, 0.689672725000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.133019290000000, 0.310327275000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.633019290000000, 0.310327275000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.133019290000000, 0.810327275000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.633019290000000, 0.810327275000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.383019290000000, 0.439672725000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.883019290000000, 0.439672725000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.383019290000000, 0.939672725000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.883019290000000, 0.939672725000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.366980710000000, 0.310327275000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.866980710000000, 0.310327275000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.366980710000000, 0.810327275000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.866980710000000, 0.810327275000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.116980710000000, 0.439672725000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 22 coordinates: [ 0.616980710000000, 0.439672725000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 23 coordinates: [ 0.116980710000000, 0.939672725000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 24 coordinates: [ 0.616980710000000, 0.939672725000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 25 coordinates: [ 0.383019290000000, 0.060327275000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 26 coordinates: [ 0.883019290000000, 0.060327275000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 27 coordinates: [ 0.383019290000000, 0.560327275000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 28 coordinates: [ 0.883019290000000, 0.560327275000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 29 coordinates: [ 0.133019290000000, 0.189672725000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 30 coordinates: [ 0.633019290000000, 0.189672725000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 31 coordinates: [ 0.133019290000000, 0.689672725000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 32 coordinates: [ 0.633019290000000, 0.689672725000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Zn # 33 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 41 coordinates: [ 0.250000000000000, 0.363112665000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.750000000000000, 0.363112665000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 43 coordinates: [ 0.250000000000000, 0.863112665000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 44 coordinates: [ 0.750000000000000, 0.863112665000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 45 coordinates: [ 0.250000000000000, 0.136887335000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 46 coordinates: [ 0.750000000000000, 0.136887335000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 47 coordinates: [ 0.250000000000000, 0.636887335000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 48 coordinates: [ 0.750000000000000, 0.636887335000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 49 coordinates: [ 0.250000000000000, 0.136887335000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 50 coordinates: [ 0.750000000000000, 0.136887335000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 51 coordinates: [ 0.250000000000000, 0.636887335000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 52 coordinates: [ 0.750000000000000, 0.636887335000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 53 coordinates: [ 0.250000000000000, 0.363112665000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 54 coordinates: [ 0.750000000000000, 0.363112665000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 55 coordinates: [ 0.250000000000000, 0.863112665000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 56 coordinates: [ 0.750000000000000, 0.863112665000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 65 coordinates: [ 0.000000000000000, 0.113112665000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 66 coordinates: [ 0.500000000000000, 0.113112665000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 67 coordinates: [ 0.000000000000000, 0.613112665000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 68 coordinates: [ 0.500000000000000, 0.613112665000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 69 coordinates: [ 0.000000000000000, 0.386887335000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 70 coordinates: [ 0.500000000000000, 0.386887335000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 71 coordinates: [ 0.000000000000000, 0.886887335000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 72 coordinates: [ 0.500000000000000, 0.886887335000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 73 coordinates: [ 0.000000000000000, 0.386887335000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 74 coordinates: [ 0.500000000000000, 0.386887335000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 75 coordinates: [ 0.000000000000000, 0.886887335000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 76 coordinates: [ 0.500000000000000, 0.886887335000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 77 coordinates: [ 0.000000000000000, 0.113112665000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 78 coordinates: [ 0.500000000000000, 0.113112665000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 79 coordinates: [ 0.000000000000000, 0.613112665000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 80 coordinates: [ 0.500000000000000, 0.613112665000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 53 - symbol: S # 81 coordinates: [ 0.110370015000000, 0.183461240000000, 0.155214270000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.610370015000000, 0.183461240000000, 0.155214270000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.110370015000000, 0.683461240000000, 0.155214270000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.610370015000000, 0.683461240000000, 0.155214270000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.110370015000000, 0.316538760000000, 0.344785730000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.610370015000000, 0.316538760000000, 0.344785730000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.110370015000000, 0.816538760000000, 0.344785730000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.610370015000000, 0.816538760000000, 0.344785730000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.389629985000000, 0.183461240000000, 0.344785730000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.889629985000000, 0.183461240000000, 0.344785730000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.389629985000000, 0.683461240000000, 0.344785730000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.889629985000000, 0.683461240000000, 0.344785730000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.389629985000000, 0.316538760000000, 0.155214270000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.889629985000000, 0.316538760000000, 0.155214270000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.389629985000000, 0.816538760000000, 0.155214270000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.889629985000000, 0.816538760000000, 0.155214270000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.389629985000000, 0.316538760000000, 0.844785730000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.889629985000000, 0.316538760000000, 0.844785730000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.389629985000000, 0.816538760000000, 0.844785730000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.889629985000000, 0.816538760000000, 0.844785730000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.389629985000000, 0.183461240000000, 0.655214270000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.889629985000000, 0.183461240000000, 0.655214270000000 ] mass: 32.065000 reduced_to: 101 - 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