# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ac69e443-0625-4273-9be6-1f46efb4c3f9/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 Cs2Sn(AuS2)2 / Fddd (70) / materials id 561641](https://mdr.nims.go.jp/datasets/0706eb74-3f96-433b-b40b-ecb2758765f2) ## 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: "Fddd" number: 70 Hall_symbol: "F 2 2 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 7.071426580000000, 12.141145920000000 ] # a - [ 3.061801840000000, 0.000000000000000, 12.141145920000000 ] # b - [ 3.061801840000000, 7.071426580000000, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.182283550000000, 0.182283550000000, 0.817716450000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.067716450000000, 0.067716450000000, 0.432283550000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.817716450000000, 0.817716450000000, 0.182283550000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.432283550000000, 0.432283550000000, 0.067716450000000 ] mass: 132.905452 - symbol: Sn # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Au # 7 coordinates: [ 0.436269660000000, 0.436269660000000, 0.563730340000000 ] mass: 196.966569 - symbol: Au # 8 coordinates: [ 0.686269660000000, 0.686269660000000, 0.813730340000000 ] mass: 196.966569 - symbol: Au # 9 coordinates: [ 0.813730340000000, 0.813730340000000, 0.686269660000000 ] mass: 196.966569 - symbol: Au # 10 coordinates: [ 0.563730340000000, 0.563730340000000, 0.436269660000000 ] mass: 196.966569 - symbol: S # 11 coordinates: [ 0.831920620000000, 0.047930140000000, 0.374471380000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.504322140000000, 0.875528620000000, 0.202069860000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.374471380000000, 0.745677860000000, 0.831920620000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.875528620000000, 0.504322140000000, 0.418079380000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.202069860000000, 0.418079380000000, 0.504322140000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.418079380000000, 0.202069860000000, 0.875528620000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.745677860000000, 0.374471380000000, 0.047930140000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.047930140000000, 0.831920620000000, 0.745677860000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.163302534301175, 0.070707090619330, 0.041182274168730 ] # a* - [ 0.163302534301175, -0.070707090619330, 0.041182274168730 ] # b* - [ 0.163302534301175, 0.070707090619330, -0.041182274168730 ] # c*unit_cell: lattice: - [ 6.123603680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.142853160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.282291839999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.682283550000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.067716450000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.817716450000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.932283550000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.182283550000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.567716450000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.317716450000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.432283550000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.182283550000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.567716450000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.317716450000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.432283550000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.682283550000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.250000000000000, 0.250000000000000, 0.067716450000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.817716450000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 16 coordinates: [ 0.750000000000000, 0.250000000000000, 0.932283550000000 ] mass: 132.905452 reduced_to: 4 - symbol: Sn # 17 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 19 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 21 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 23 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 18 - symbol: Au # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.936269660000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 26 coordinates: [ 0.750000000000000, 0.750000000000000, 0.686269660000000 ] mass: 196.966569 reduced_to: 26 - symbol: Au # 27 coordinates: [ 0.750000000000000, 0.750000000000000, 0.813730340000000 ] mass: 196.966569 reduced_to: 27 - symbol: Au # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.063730340000000 ] mass: 196.966569 reduced_to: 28 - symbol: Au # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.436269660000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.186269660000000 ] mass: 196.966569 reduced_to: 26 - symbol: Au # 31 coordinates: [ 0.750000000000000, 0.250000000000000, 0.313730340000000 ] mass: 196.966569 reduced_to: 27 - symbol: Au # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.563730340000000 ] mass: 196.966569 reduced_to: 28 - symbol: Au # 33 coordinates: [ 0.500000000000000, 0.500000000000000, 0.436269660000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 34 coordinates: [ 0.250000000000000, 0.750000000000000, 0.186269660000000 ] mass: 196.966569 reduced_to: 26 - symbol: Au # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.313730340000000 ] mass: 196.966569 reduced_to: 27 - symbol: Au # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.563730340000000 ] mass: 196.966569 reduced_to: 28 - symbol: Au # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.936269660000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.686269660000000 ] mass: 196.966569 reduced_to: 26 - symbol: Au # 39 coordinates: [ 0.250000000000000, 0.250000000000000, 0.813730340000000 ] mass: 196.966569 reduced_to: 27 - symbol: Au # 40 coordinates: [ 0.500000000000000, 0.000000000000000, 0.063730340000000 ] mass: 196.966569 reduced_to: 28 - symbol: S # 41 coordinates: [ 0.711200760000000, 0.603196000000000, 0.939925380000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.038799240000000, 0.853196000000000, 0.689925380000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.288799240000000, 0.603196000000000, 0.060074620000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.461200760000000, 0.646804000000000, 0.689925380000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.461200760000000, 0.853196000000000, 0.810074620000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.038799240000000, 0.646804000000000, 0.810074620000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.711200760000000, 0.396804000000000, 0.060074620000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.288799240000000, 0.396804000000000, 0.939925380000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.711200760000000, 0.103196000000000, 0.439925380000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 50 coordinates: [ 0.038799240000000, 0.353196000000000, 0.189925380000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 51 coordinates: [ 0.288799240000000, 0.103196000000000, 0.560074620000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 52 coordinates: [ 0.461200760000000, 0.146804000000000, 0.189925380000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 53 coordinates: [ 0.461200760000000, 0.353196000000000, 0.310074620000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 54 coordinates: [ 0.038799240000000, 0.146804000000000, 0.310074620000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 55 coordinates: [ 0.711200760000000, 0.896804000000000, 0.560074620000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 56 coordinates: [ 0.288799240000000, 0.896804000000000, 0.439925380000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 57 coordinates: [ 0.211200760000000, 0.603196000000000, 0.439925380000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 58 coordinates: [ 0.538799240000000, 0.853196000000000, 0.189925380000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 59 coordinates: [ 0.788799240000000, 0.603196000000000, 0.560074620000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 60 coordinates: [ 0.961200760000000, 0.646804000000000, 0.189925380000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 61 coordinates: [ 0.961200760000000, 0.853196000000000, 0.310074620000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 62 coordinates: [ 0.538799240000000, 0.646804000000000, 0.310074620000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 63 coordinates: [ 0.211200760000000, 0.396804000000000, 0.560074620000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 64 coordinates: [ 0.788799240000000, 0.396804000000000, 0.439925380000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 65 coordinates: [ 0.211200760000000, 0.103196000000000, 0.939925380000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 66 coordinates: [ 0.538799240000000, 0.353196000000000, 0.689925380000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 67 coordinates: [ 0.788799240000000, 0.103196000000000, 0.060074620000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 68 coordinates: [ 0.961200760000000, 0.146804000000000, 0.689925380000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 69 coordinates: [ 0.961200760000000, 0.353196000000000, 0.810074620000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 70 coordinates: [ 0.538799240000000, 0.146804000000000, 0.810074620000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 71 coordinates: [ 0.211200760000000, 0.896804000000000, 0.060074620000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 72 coordinates: [ 0.788799240000000, 0.896804000000000, 0.939925380000000 ] mass: 32.065000 reduced_to: 48supercell: lattice: - [ 12.247207360000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.142853160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.282291839999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.682283550000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.682283550000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.375000000000000, 0.750000000000000, 0.067716450000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.875000000000000, 0.750000000000000, 0.067716450000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.500000000000000, 0.817716450000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.500000000000000, 0.817716450000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.125000000000000, 0.750000000000000, 0.932283550000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.625000000000000, 0.750000000000000, 0.932283550000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.182283550000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.182283550000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.375000000000000, 0.250000000000000, 0.567716450000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 12 coordinates: [ 0.875000000000000, 0.250000000000000, 0.567716450000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.317716450000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.317716450000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 15 coordinates: [ 0.125000000000000, 0.250000000000000, 0.432283550000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 16 coordinates: [ 0.625000000000000, 0.250000000000000, 0.432283550000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 17 coordinates: [ 0.250000000000000, 0.500000000000000, 0.182283550000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.750000000000000, 0.500000000000000, 0.182283550000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.125000000000000, 0.750000000000000, 0.567716450000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 20 coordinates: [ 0.625000000000000, 0.750000000000000, 0.567716450000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.317716450000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.317716450000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 23 coordinates: [ 0.375000000000000, 0.750000000000000, 0.432283550000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 24 coordinates: [ 0.875000000000000, 0.750000000000000, 0.432283550000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.682283550000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.682283550000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.125000000000000, 0.250000000000000, 0.067716450000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 28 coordinates: [ 0.625000000000000, 0.250000000000000, 0.067716450000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.817716450000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.817716450000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 31 coordinates: [ 0.375000000000000, 0.250000000000000, 0.932283550000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 32 coordinates: [ 0.875000000000000, 0.250000000000000, 0.932283550000000 ] mass: 132.905452 reduced_to: 7 - symbol: Sn # 33 coordinates: [ 0.125000000000000, 0.750000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.625000000000000, 0.750000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 37 coordinates: [ 0.125000000000000, 0.250000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 38 coordinates: [ 0.625000000000000, 0.250000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 39 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 40 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 41 coordinates: [ 0.375000000000000, 0.750000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 42 coordinates: [ 0.875000000000000, 0.750000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 45 coordinates: [ 0.375000000000000, 0.250000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 46 coordinates: [ 0.875000000000000, 0.250000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 48 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 35 - symbol: Au # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.936269660000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.936269660000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 51 coordinates: [ 0.375000000000000, 0.750000000000000, 0.686269660000000 ] mass: 196.966569 reduced_to: 51 - symbol: Au # 52 coordinates: [ 0.875000000000000, 0.750000000000000, 0.686269660000000 ] mass: 196.966569 reduced_to: 51 - symbol: Au # 53 coordinates: [ 0.375000000000000, 0.750000000000000, 0.813730340000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 54 coordinates: [ 0.875000000000000, 0.750000000000000, 0.813730340000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.063730340000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.063730340000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.436269660000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.436269660000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 59 coordinates: [ 0.375000000000000, 0.250000000000000, 0.186269660000000 ] mass: 196.966569 reduced_to: 51 - symbol: Au # 60 coordinates: [ 0.875000000000000, 0.250000000000000, 0.186269660000000 ] mass: 196.966569 reduced_to: 51 - symbol: Au # 61 coordinates: [ 0.375000000000000, 0.250000000000000, 0.313730340000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 62 coordinates: [ 0.875000000000000, 0.250000000000000, 0.313730340000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.563730340000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 64 coordinates: [ 0.500000000000000, 0.000000000000000, 0.563730340000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 65 coordinates: [ 0.250000000000000, 0.500000000000000, 0.436269660000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 66 coordinates: [ 0.750000000000000, 0.500000000000000, 0.436269660000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 67 coordinates: [ 0.125000000000000, 0.750000000000000, 0.186269660000000 ] mass: 196.966569 reduced_to: 51 - symbol: Au # 68 coordinates: [ 0.625000000000000, 0.750000000000000, 0.186269660000000 ] mass: 196.966569 reduced_to: 51 - symbol: Au # 69 coordinates: [ 0.125000000000000, 0.750000000000000, 0.313730340000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 70 coordinates: [ 0.625000000000000, 0.750000000000000, 0.313730340000000 ] mass: 196.966569 reduced_to: 53 - symbol: Au # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.563730340000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.563730340000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.936269660000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.936269660000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 75 coordinates: [ 0.125000000000000, 0.250000000000000, 0.686269660000000 ] mass: 196.966569 reduced_to: 51 - 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