# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0de98b76-a21e-4a4d-881b-8a64b17f3488/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 Na7Au5S6 / Pbcn (60) / materials id 28856](https://mdr.nims.go.jp/datasets/49ed5be1-3c2a-4dcb-a888-ffde4165a8ee) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.411930520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.004504910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.279692460000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.995494180000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.504505820000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.004505820000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.495494180000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.241469170000000, 0.494431280000000, 0.591995450000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.758530830000000, 0.494431280000000, 0.908004550000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.741469170000000, 0.005568720000000, 0.408004550000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.258530830000000, 0.005568720000000, 0.091995450000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.758530830000000, 0.505568720000000, 0.408004550000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.241469170000000, 0.505568720000000, 0.091995450000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.258530830000000, 0.994431280000000, 0.591995450000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.741469170000000, 0.994431280000000, 0.908004550000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.121130950000000, 0.663635180000000, 0.380163480000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.878869050000000, 0.663635180000000, 0.119836520000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.621130950000000, 0.836364820000000, 0.619836520000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.378869050000000, 0.836364820000000, 0.880163480000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.878869050000000, 0.336364820000000, 0.619836520000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.121130950000000, 0.336364820000000, 0.880163480000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.378869050000000, 0.163635180000000, 0.380163480000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.621130950000000, 0.163635180000000, 0.119836520000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.891748440000000, 0.875132230000000, 0.543226520000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.108251560000000, 0.875132230000000, 0.956773480000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.391748440000000, 0.624867770000000, 0.456773480000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.608251560000000, 0.624867770000000, 0.043226520000000 ] mass: 22.989769 - symbol: Na # 25 coordinates: [ 0.108251560000000, 0.124867770000000, 0.456773480000000 ] mass: 22.989769 - symbol: Na # 26 coordinates: [ 0.891748440000000, 0.124867770000000, 0.043226520000000 ] mass: 22.989769 - symbol: Na # 27 coordinates: [ 0.608251560000000, 0.375132230000000, 0.543226520000000 ] mass: 22.989769 - symbol: Na # 28 coordinates: [ 0.391748440000000, 0.375132230000000, 0.956773480000000 ] mass: 22.989769 - symbol: S # 29 coordinates: [ 0.356447170000000, 0.249734680000000, 0.502501130000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.620864730000000, 0.739704090000000, 0.832022400000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.379135270000000, 0.739704090000000, 0.667977600000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.120864730000000, 0.760295910000000, 0.167977600000000 ] mass: 32.065000 - symbol: S # 33 coordinates: [ 0.879135270000000, 0.760295910000000, 0.332022400000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.379135270000000, 0.260295910000000, 0.167977600000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.620864730000000, 0.260295910000000, 0.332022400000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.879135270000000, 0.239704090000000, 0.832022400000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.120864730000000, 0.239704090000000, 0.667977600000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.865151070000000, 0.290809740000000, 0.160990130000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.134848930000000, 0.290809740000000, 0.339009870000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.365151070000000, 0.209190260000000, 0.839009870000000 ] mass: 32.065000 - symbol: S # 41 coordinates: [ 0.634848930000000, 0.209190260000000, 0.660990130000000 ] mass: 32.065000 - symbol: S # 42 coordinates: [ 0.134848930000000, 0.709190260000000, 0.839009870000000 ] mass: 32.065000 - symbol: S # 43 coordinates: [ 0.865151070000000, 0.709190260000000, 0.660990130000000 ] mass: 32.065000 - symbol: S # 44 coordinates: [ 0.634848930000000, 0.790809740000000, 0.160990130000000 ] mass: 32.065000 - symbol: S # 45 coordinates: [ 0.365151070000000, 0.790809740000000, 0.339009870000000 ] mass: 32.065000 - symbol: S # 46 coordinates: [ 0.643552830000000, 0.249734680000000, 0.997498870000000 ] mass: 32.065000 - symbol: S # 47 coordinates: [ 0.143552830000000, 0.250265320000000, 0.002501130000000 ] mass: 32.065000 - symbol: S # 48 coordinates: [ 0.856447170000000, 0.250265320000000, 0.497498870000000 ] mass: 32.065000 - symbol: S # 49 coordinates: [ 0.143552830000000, 0.749734680000000, 0.502501130000000 ] mass: 32.065000 - symbol: S # 50 coordinates: [ 0.856447170000000, 0.749734680000000, 0.997498870000000 ] mass: 32.065000 - symbol: S # 51 coordinates: [ 0.356447170000000, 0.750265320000000, 0.002501130000000 ] mass: 32.065000 - symbol: S # 52 coordinates: [ 0.643552830000000, 0.750265320000000, 0.497498870000000 ] mass: 32.065000 - symbol: Au # 53 coordinates: [ 0.759844150000000, 0.776852200000000, 0.245877770000000 ] mass: 196.966569 - symbol: Au # 54 coordinates: [ 0.240155850000000, 0.776852200000000, 0.254122230000000 ] mass: 196.966569 - symbol: Au # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 56 coordinates: [ 0.259844150000000, 0.723147800000000, 0.754122230000000 ] mass: 196.966569 - symbol: Au # 57 coordinates: [ 0.740155850000000, 0.723147800000000, 0.745877770000000 ] mass: 196.966569 - symbol: Au # 58 coordinates: [ 0.240155850000000, 0.223147800000000, 0.754122230000000 ] mass: 196.966569 - symbol: Au # 59 coordinates: [ 0.759844150000000, 0.223147800000000, 0.745877770000000 ] mass: 196.966569 - symbol: Au # 60 coordinates: [ 0.740155850000000, 0.276852200000000, 0.245877770000000 ] mass: 196.966569 - symbol: Au # 61 coordinates: [ 0.259844150000000, 0.276852200000000, 0.254122230000000 ] mass: 196.966569 - symbol: Au # 62 coordinates: [ 0.995410230000000, 0.029642920000000, 0.171930760000000 ] mass: 196.966569 - symbol: Au # 63 coordinates: [ 0.004589770000000, 0.029642920000000, 0.328069240000000 ] mass: 196.966569 - symbol: Au # 64 coordinates: [ 0.495410230000000, 0.470357080000000, 0.828069240000000 ] mass: 196.966569 - symbol: Au # 65 coordinates: [ 0.504589770000000, 0.470357080000000, 0.671930760000000 ] mass: 196.966569 - symbol: Au # 66 coordinates: [ 0.004589770000000, 0.970357080000000, 0.828069240000000 ] mass: 196.966569 - symbol: Au # 67 coordinates: [ 0.995410230000000, 0.970357080000000, 0.671930760000000 ] mass: 196.966569 - symbol: Au # 68 coordinates: [ 0.504589770000000, 0.529642920000000, 0.171930760000000 ] mass: 196.966569 - symbol: Au # 69 coordinates: [ 0.495410230000000, 0.529642920000000, 0.328069240000000 ] mass: 196.966569 - symbol: Au # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 71 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 72 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.096043668182296, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.142765265047120, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.044883922962373 ] # c*unit_cell: lattice: - [ 10.411930520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.004504910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.279692460000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.995494180000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.504505820000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.004505820000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.495494180000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.241469170000000, 0.494431280000000, 0.591995450000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.758530830000000, 0.494431280000000, 0.908004550000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.741469170000000, 0.005568720000000, 0.408004550000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.258530830000000, 0.005568720000000, 0.091995450000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.758530830000000, 0.505568720000000, 0.408004550000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.241469170000000, 0.505568720000000, 0.091995450000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.258530830000000, 0.994431280000000, 0.591995450000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.741469170000000, 0.994431280000000, 0.908004550000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.121130950000000, 0.663635180000000, 0.380163480000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.878869050000000, 0.663635180000000, 0.119836520000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.621130950000000, 0.836364820000000, 0.619836520000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.378869050000000, 0.836364820000000, 0.880163480000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.878869050000000, 0.336364820000000, 0.619836520000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.121130950000000, 0.336364820000000, 0.880163480000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.378869050000000, 0.163635180000000, 0.380163480000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.621130950000000, 0.163635180000000, 0.119836520000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.891748440000000, 0.875132230000000, 0.543226520000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.108251560000000, 0.875132230000000, 0.956773480000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.391748440000000, 0.624867770000000, 0.456773480000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.608251560000000, 0.624867770000000, 0.043226520000000 ] mass: 22.989769 reduced_to: 24 - symbol: Na # 25 coordinates: [ 0.108251560000000, 0.124867770000000, 0.456773480000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.891748440000000, 0.124867770000000, 0.043226520000000 ] mass: 22.989769 reduced_to: 26 - symbol: Na # 27 coordinates: [ 0.608251560000000, 0.375132230000000, 0.543226520000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.391748440000000, 0.375132230000000, 0.956773480000000 ] mass: 22.989769 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.356447170000000, 0.249734680000000, 0.502501130000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.620864730000000, 0.739704090000000, 0.832022400000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.379135270000000, 0.739704090000000, 0.667977600000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.120864730000000, 0.760295910000000, 0.167977600000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.879135270000000, 0.760295910000000, 0.332022400000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.379135270000000, 0.260295910000000, 0.167977600000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.620864730000000, 0.260295910000000, 0.332022400000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.879135270000000, 0.239704090000000, 0.832022400000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.120864730000000, 0.239704090000000, 0.667977600000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.865151070000000, 0.290809740000000, 0.160990130000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.134848930000000, 0.290809740000000, 0.339009870000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.365151070000000, 0.209190260000000, 0.839009870000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.634848930000000, 0.209190260000000, 0.660990130000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.134848930000000, 0.709190260000000, 0.839009870000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.865151070000000, 0.709190260000000, 0.660990130000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.634848930000000, 0.790809740000000, 0.160990130000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.365151070000000, 0.790809740000000, 0.339009870000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.643552830000000, 0.249734680000000, 0.997498870000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.143552830000000, 0.250265320000000, 0.002501130000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.856447170000000, 0.250265320000000, 0.497498870000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.143552830000000, 0.749734680000000, 0.502501130000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.856447170000000, 0.749734680000000, 0.997498870000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.356447170000000, 0.750265320000000, 0.002501130000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.643552830000000, 0.750265320000000, 0.497498870000000 ] mass: 32.065000 reduced_to: 52 - symbol: Au # 53 coordinates: [ 0.759844150000000, 0.776852200000000, 0.245877770000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 54 coordinates: [ 0.240155850000000, 0.776852200000000, 0.254122230000000 ] mass: 196.966569 reduced_to: 54 - symbol: Au # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 56 coordinates: [ 0.259844150000000, 0.723147800000000, 0.754122230000000 ] mass: 196.966569 reduced_to: 56 - symbol: Au # 57 coordinates: [ 0.740155850000000, 0.723147800000000, 0.745877770000000 ] mass: 196.966569 reduced_to: 57 - symbol: Au # 58 coordinates: [ 0.240155850000000, 0.223147800000000, 0.754122230000000 ] mass: 196.966569 reduced_to: 58 - symbol: Au # 59 coordinates: [ 0.759844150000000, 0.223147800000000, 0.745877770000000 ] mass: 196.966569 reduced_to: 59 - symbol: Au # 60 coordinates: [ 0.740155850000000, 0.276852200000000, 0.245877770000000 ] mass: 196.966569 reduced_to: 60 - symbol: Au # 61 coordinates: [ 0.259844150000000, 0.276852200000000, 0.254122230000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 62 coordinates: [ 0.995410230000000, 0.029642920000000, 0.171930760000000 ] mass: 196.966569 reduced_to: 62 - symbol: Au # 63 coordinates: [ 0.004589770000000, 0.029642920000000, 0.328069240000000 ] mass: 196.966569 reduced_to: 63 - symbol: Au # 64 coordinates: [ 0.495410230000000, 0.470357080000000, 0.828069240000000 ] mass: 196.966569 reduced_to: 64 - symbol: Au # 65 coordinates: [ 0.504589770000000, 0.470357080000000, 0.671930760000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 66 coordinates: [ 0.004589770000000, 0.970357080000000, 0.828069240000000 ] mass: 196.966569 reduced_to: 66 - symbol: Au # 67 coordinates: [ 0.995410230000000, 0.970357080000000, 0.671930760000000 ] mass: 196.966569 reduced_to: 67 - symbol: Au # 68 coordinates: [ 0.504589770000000, 0.529642920000000, 0.171930760000000 ] mass: 196.966569 reduced_to: 68 - symbol: Au # 69 coordinates: [ 0.495410230000000, 0.529642920000000, 0.328069240000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 70 - symbol: Au # 71 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 71 - symbol: Au # 72 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 72supercell: lattice: - [ 10.411930520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.009009819999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.279692460000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.497747090000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.997747090000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.252252910000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.752252910000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.002252910000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.502252910000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.247747090000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.747747090000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.241469170000000, 0.247215640000000, 0.591995450000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.241469170000000, 0.747215640000000, 0.591995450000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.758530830000000, 0.247215640000000, 0.908004550000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.758530830000000, 0.747215640000000, 0.908004550000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.741469170000000, 0.002784360000000, 0.408004550000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.741469170000000, 0.502784360000000, 0.408004550000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.258530830000000, 0.002784360000000, 0.091995450000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.258530830000000, 0.502784360000000, 0.091995450000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.758530830000000, 0.252784360000000, 0.408004550000000 ] mass: 22.989769 reduced_to: 17 - 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