# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8097f1f1-d497-4e26-bd82-5849cfcfd972/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 CsDy2Cu3Se5 / Cmcm (63) / materials id 18672](https://mdr.nims.go.jp/datasets/55fecb46-5e03-4c4a-b37d-6bd06a9d6ab9) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.033081054999999, -7.182778330000000, 0.000000000000000 ] # a - [ 2.033081054999999, 7.182778330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.044528650000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.585112680000000, 0.414887320000000, 0.529097160000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.414887320000000, 0.585112680000000, 0.470902840000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.343241930000000, 0.656758070000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.656758070000000, 0.343241930000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.585112680000000, 0.414887320000000, 0.970902840000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.414887320000000, 0.585112680000000, 0.029097160000000 ] mass: 63.546000 - symbol: Se # 7 coordinates: [ 0.440721530000000, 0.559278470000000, 0.886160570000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.833835070000000, 0.166164930000000, 0.071028970000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.440721530000000, 0.559278470000000, 0.613839430000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.166164930000000, 0.833835070000000, 0.571028970000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.833835070000000, 0.166164930000000, 0.428971030000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.166164930000000, 0.833835070000000, 0.928971030000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.759516800000000, 0.240483200000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.240483200000000, 0.759516800000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.559278470000000, 0.440721530000000, 0.386160570000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.559278470000000, 0.440721530000000, 0.113839430000000 ] mass: 78.960000 - symbol: Cs # 17 coordinates: [ 0.939783810000000, 0.060216190000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.060216190000000, 0.939783810000000, 0.750000000000000 ] mass: 132.905452 - symbol: Dy # 19 coordinates: [ 0.192848980000000, 0.807151020000000, 0.408529010000000 ] mass: 162.500000 - symbol: Dy # 20 coordinates: [ 0.192848980000000, 0.807151020000000, 0.091470990000000 ] mass: 162.500000 - symbol: Dy # 21 coordinates: [ 0.807151020000000, 0.192848980000000, 0.591470990000000 ] mass: 162.500000 - symbol: Dy # 22 coordinates: [ 0.807151020000000, 0.192848980000000, 0.908529010000000 ] mass: 162.500000 reciprocal_lattice: # without 2pi - [ 0.245932152468953, -0.069610946771345, 0.000000000000000 ] # a* - [ 0.245932152468953, 0.069610946771345, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.058669853566176 ] # c*unit_cell: lattice: - [ 4.066162110000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.365556659999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.044528650000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.500000000000000, 0.914887320000000, 0.529097160000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.585112680000000, 0.470902840000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.656758070000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.843241930000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.914887320000000, 0.970902840000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.585112680000000, 0.029097160000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.414887320000000, 0.529097160000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.085112680000000, 0.470902840000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 9 coordinates: [ 0.500000000000000, 0.156758070000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.343241930000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.414887320000000, 0.970902840000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 12 coordinates: [ 0.500000000000000, 0.085112680000000, 0.029097160000000 ] mass: 63.546000 reduced_to: 6 - symbol: Se # 13 coordinates: [ 0.000000000000000, 0.559278470000000, 0.886160570000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.500000000000000, 0.666164930000000, 0.071028970000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.000000000000000, 0.559278470000000, 0.613839430000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.000000000000000, 0.833835070000000, 0.571028970000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.500000000000000, 0.666164930000000, 0.428971030000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.000000000000000, 0.833835070000000, 0.928971030000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.500000000000000, 0.740483200000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.000000000000000, 0.759516800000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.500000000000000, 0.940721530000000, 0.386160570000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.500000000000000, 0.940721530000000, 0.113839430000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.500000000000000, 0.059278470000000, 0.886160570000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 24 coordinates: [ 0.000000000000000, 0.166164930000000, 0.071028970000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 25 coordinates: [ 0.500000000000000, 0.059278470000000, 0.613839430000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 26 coordinates: [ 0.500000000000000, 0.333835070000000, 0.571028970000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 27 coordinates: [ 0.000000000000000, 0.166164930000000, 0.428971030000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 28 coordinates: [ 0.500000000000000, 0.333835070000000, 0.928971030000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 29 coordinates: [ 0.000000000000000, 0.240483200000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 30 coordinates: [ 0.500000000000000, 0.259516800000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 31 coordinates: [ 0.000000000000000, 0.440721530000000, 0.386160570000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 32 coordinates: [ 0.000000000000000, 0.440721530000000, 0.113839430000000 ] mass: 78.960000 reduced_to: 22 - symbol: Cs # 33 coordinates: [ 0.500000000000000, 0.560216190000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.000000000000000, 0.939783810000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 35 coordinates: [ 0.000000000000000, 0.060216190000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 36 coordinates: [ 0.500000000000000, 0.439783810000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Dy # 37 coordinates: [ 0.000000000000000, 0.807151020000000, 0.408529010000000 ] mass: 162.500000 reduced_to: 37 - symbol: Dy # 38 coordinates: [ 0.000000000000000, 0.807151020000000, 0.091470990000000 ] mass: 162.500000 reduced_to: 38 - symbol: Dy # 39 coordinates: [ 0.500000000000000, 0.692848980000000, 0.591470990000000 ] mass: 162.500000 reduced_to: 39 - symbol: Dy # 40 coordinates: [ 0.500000000000000, 0.692848980000000, 0.908529010000000 ] mass: 162.500000 reduced_to: 40 - symbol: Dy # 41 coordinates: [ 0.500000000000000, 0.307151020000000, 0.408529010000000 ] mass: 162.500000 reduced_to: 37 - symbol: Dy # 42 coordinates: [ 0.500000000000000, 0.307151020000000, 0.091470990000000 ] mass: 162.500000 reduced_to: 38 - symbol: Dy # 43 coordinates: [ 0.000000000000000, 0.192848980000000, 0.591470990000000 ] mass: 162.500000 reduced_to: 39 - symbol: Dy # 44 coordinates: [ 0.000000000000000, 0.192848980000000, 0.908529010000000 ] mass: 162.500000 reduced_to: 40supercell: lattice: - [ 12.198486329999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.365556659999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.044528650000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.166666666666667, 0.914887320000000, 0.529097160000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.500000000000000, 0.914887320000000, 0.529097160000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.833333333333333, 0.914887320000000, 0.529097160000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.585112680000000, 0.470902840000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.333333333333333, 0.585112680000000, 0.470902840000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 6 coordinates: [ 0.666666666666667, 0.585112680000000, 0.470902840000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.656758070000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.333333333333333, 0.656758070000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.666666666666667, 0.656758070000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 10 coordinates: [ 0.166666666666667, 0.843241930000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.500000000000000, 0.843241930000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 12 coordinates: [ 0.833333333333333, 0.843241930000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 13 coordinates: [ 0.166666666666667, 0.914887320000000, 0.970902840000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.500000000000000, 0.914887320000000, 0.970902840000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.833333333333333, 0.914887320000000, 0.970902840000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.585112680000000, 0.029097160000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.333333333333333, 0.585112680000000, 0.029097160000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 18 coordinates: [ 0.666666666666667, 0.585112680000000, 0.029097160000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.414887320000000, 0.529097160000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 20 coordinates: [ 0.333333333333333, 0.414887320000000, 0.529097160000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 21 coordinates: [ 0.666666666666667, 0.414887320000000, 0.529097160000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 22 coordinates: [ 0.166666666666667, 0.085112680000000, 0.470902840000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 23 coordinates: [ 0.500000000000000, 0.085112680000000, 0.470902840000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 24 coordinates: [ 0.833333333333333, 0.085112680000000, 0.470902840000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 25 coordinates: [ 0.166666666666667, 0.156758070000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 26 coordinates: [ 0.500000000000000, 0.156758070000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 27 coordinates: [ 0.833333333333333, 0.156758070000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 28 coordinates: [ 0.000000000000000, 0.343241930000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 29 coordinates: [ 0.333333333333333, 0.343241930000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 30 coordinates: [ 0.666666666666667, 0.343241930000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 31 coordinates: [ 0.000000000000000, 0.414887320000000, 0.970902840000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 32 coordinates: [ 0.333333333333333, 0.414887320000000, 0.970902840000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 33 coordinates: [ 0.666666666666667, 0.414887320000000, 0.970902840000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 34 coordinates: [ 0.166666666666667, 0.085112680000000, 0.029097160000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 35 coordinates: [ 0.500000000000000, 0.085112680000000, 0.029097160000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 36 coordinates: [ 0.833333333333333, 0.085112680000000, 0.029097160000000 ] mass: 63.546000 reduced_to: 16 - symbol: Se # 37 coordinates: [ 0.000000000000000, 0.559278470000000, 0.886160570000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.333333333333333, 0.559278470000000, 0.886160570000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.666666666666667, 0.559278470000000, 0.886160570000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.166666666666667, 0.666164930000000, 0.071028970000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.500000000000000, 0.666164930000000, 0.071028970000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 42 coordinates: [ 0.833333333333333, 0.666164930000000, 0.071028970000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 43 coordinates: [ 0.000000000000000, 0.559278470000000, 0.613839430000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.333333333333333, 0.559278470000000, 0.613839430000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.666666666666667, 0.559278470000000, 0.613839430000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 46 coordinates: [ 0.000000000000000, 0.833835070000000, 0.571028970000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.333333333333333, 0.833835070000000, 0.571028970000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 48 coordinates: [ 0.666666666666667, 0.833835070000000, 0.571028970000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 49 coordinates: [ 0.166666666666667, 0.666164930000000, 0.428971030000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.500000000000000, 0.666164930000000, 0.428971030000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.833333333333333, 0.666164930000000, 0.428971030000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.000000000000000, 0.833835070000000, 0.928971030000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 53 coordinates: [ 0.333333333333333, 0.833835070000000, 0.928971030000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 54 coordinates: [ 0.666666666666667, 0.833835070000000, 0.928971030000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 55 coordinates: [ 0.166666666666667, 0.740483200000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.500000000000000, 0.740483200000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.833333333333333, 0.740483200000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.000000000000000, 0.759516800000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 59 coordinates: [ 0.333333333333333, 0.759516800000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 60 coordinates: [ 0.666666666666667, 0.759516800000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 61 coordinates: [ 0.166666666666667, 0.940721530000000, 0.386160570000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.500000000000000, 0.940721530000000, 0.386160570000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.833333333333333, 0.940721530000000, 0.386160570000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.166666666666667, 0.940721530000000, 0.113839430000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.500000000000000, 0.940721530000000, 0.113839430000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 66 coordinates: [ 0.833333333333333, 0.940721530000000, 0.113839430000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 67 coordinates: [ 0.166666666666667, 0.059278470000000, 0.886160570000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 68 coordinates: [ 0.500000000000000, 0.059278470000000, 0.886160570000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 69 coordinates: [ 0.833333333333333, 0.059278470000000, 0.886160570000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 70 coordinates: [ 0.000000000000000, 0.166164930000000, 0.071028970000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 71 coordinates: [ 0.333333333333333, 0.166164930000000, 0.071028970000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 72 coordinates: [ 0.666666666666667, 0.166164930000000, 0.071028970000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 73 coordinates: [ 0.166666666666667, 0.059278470000000, 0.613839430000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 74 coordinates: [ 0.500000000000000, 0.059278470000000, 0.613839430000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 75 coordinates: [ 0.833333333333333, 0.059278470000000, 0.613839430000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 76 coordinates: [ 0.166666666666667, 0.333835070000000, 0.571028970000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 77 coordinates: [ 0.500000000000000, 0.333835070000000, 0.571028970000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 78 coordinates: [ 0.833333333333333, 0.333835070000000, 0.571028970000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 79 coordinates: [ 0.000000000000000, 0.166164930000000, 0.428971030000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 80 coordinates: [ 0.333333333333333, 0.166164930000000, 0.428971030000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 81 coordinates: [ 0.666666666666667, 0.166164930000000, 0.428971030000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.166666666666667, 0.333835070000000, 0.928971030000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 83 coordinates: [ 0.500000000000000, 0.333835070000000, 0.928971030000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 84 coordinates: [ 0.833333333333333, 0.333835070000000, 0.928971030000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 85 coordinates: [ 0.000000000000000, 0.240483200000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 86 coordinates: [ 0.333333333333333, 0.240483200000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 87 coordinates: [ 0.666666666666667, 0.240483200000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 88 coordinates: [ 0.166666666666667, 0.259516800000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 89 coordinates: [ 0.500000000000000, 0.259516800000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 90 coordinates: [ 0.833333333333333, 0.259516800000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 91 coordinates: [ 0.000000000000000, 0.440721530000000, 0.386160570000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 92 coordinates: [ 0.333333333333333, 0.440721530000000, 0.386160570000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 93 coordinates: [ 0.666666666666667, 0.440721530000000, 0.386160570000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 94 coordinates: [ 0.000000000000000, 0.440721530000000, 0.113839430000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 95 coordinates: [ 0.333333333333333, 0.440721530000000, 0.113839430000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 96 coordinates: [ 0.666666666666667, 0.440721530000000, 0.113839430000000 ] mass: 78.960000 reduced_to: 64 - symbol: Cs # 97 coordinates: [ 0.166666666666667, 0.560216190000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.500000000000000, 0.560216190000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 97 - 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