# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8bb26144-7206-4c34-97e3-ee2c7f33fad0/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 Tb2CsCu3Se5 / Cmcm (63) / materials id 6182](https://mdr.nims.go.jp/datasets/4f8756db-849f-4b26-8c29-9731adc15945) ## 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: - [ 2.038216420000000, -7.187013855000000, 0.000000000000000 ] # a - [ 2.038216420000000, 7.187013855000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.111296360000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.585228150000000, 0.414771850000000, 0.528721620000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.414771850000000, 0.585228150000000, 0.471278380000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.342657100000000, 0.657342900000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.657342900000000, 0.342657100000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.585228150000000, 0.414771850000000, 0.971278380000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.414771850000000, 0.585228150000000, 0.028721620000000 ] mass: 63.546000 - symbol: Se # 7 coordinates: [ 0.441258040000000, 0.558741960000000, 0.886299650000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.834570660000000, 0.165429340000000, 0.071063230000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.441258040000000, 0.558741960000000, 0.613700350000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.165429340000000, 0.834570660000000, 0.571063230000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.834570660000000, 0.165429340000000, 0.428936770000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.165429340000000, 0.834570660000000, 0.928936770000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.759659860000000, 0.240340140000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.240340140000000, 0.759659860000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.558741960000000, 0.441258040000000, 0.386299650000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.558741960000000, 0.441258040000000, 0.113700350000000 ] mass: 78.960000 - symbol: Cs # 17 coordinates: [ 0.939839380000000, 0.060160620000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.060160620000000, 0.939839380000000, 0.750000000000000 ] mass: 132.905452 - symbol: Tb # 19 coordinates: [ 0.192883910000000, 0.807116090000000, 0.408624420000000 ] mass: 158.925350 - symbol: Tb # 20 coordinates: [ 0.192883910000000, 0.807116090000000, 0.091375580000000 ] mass: 158.925350 - symbol: Tb # 21 coordinates: [ 0.807116090000000, 0.192883910000000, 0.591375580000000 ] mass: 158.925350 - symbol: Tb # 22 coordinates: [ 0.807116090000000, 0.192883910000000, 0.908624420000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ 0.245312516911232, -0.069569922931504, 0.000000000000000 ] # a* - [ 0.245312516911232, 0.069569922931504, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.058440925746435 ] # c*unit_cell: lattice: - [ 4.076432840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.374027710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.111296360000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.414771850000000, 0.528721620000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.500000000000000, 0.085228150000000, 0.471278380000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.500000000000000, 0.157342900000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.342657100000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.000000000000000, 0.414771850000000, 0.971278380000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.085228150000000, 0.028721620000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.500000000000000, 0.914771850000000, 0.528721620000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.585228150000000, 0.471278380000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.657342900000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 10 coordinates: [ 0.500000000000000, 0.842657100000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 11 coordinates: [ 0.500000000000000, 0.914771850000000, 0.971278380000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 12 coordinates: [ 0.000000000000000, 0.585228150000000, 0.028721620000000 ] mass: 63.546000 reduced_to: 6 - symbol: Se # 13 coordinates: [ 0.500000000000000, 0.058741960000000, 0.886299650000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.000000000000000, 0.165429340000000, 0.071063230000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.500000000000000, 0.058741960000000, 0.613700350000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.500000000000000, 0.334570660000000, 0.571063230000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.000000000000000, 0.165429340000000, 0.428936770000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.500000000000000, 0.334570660000000, 0.928936770000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.000000000000000, 0.240340140000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.500000000000000, 0.259659860000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.000000000000000, 0.441258040000000, 0.386299650000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.000000000000000, 0.441258040000000, 0.113700350000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.000000000000000, 0.558741960000000, 0.886299650000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 24 coordinates: [ 0.500000000000000, 0.665429340000000, 0.071063230000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 25 coordinates: [ 0.000000000000000, 0.558741960000000, 0.613700350000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 26 coordinates: [ 0.000000000000000, 0.834570660000000, 0.571063230000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 27 coordinates: [ 0.500000000000000, 0.665429340000000, 0.428936770000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 28 coordinates: [ 0.000000000000000, 0.834570660000000, 0.928936770000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 29 coordinates: [ 0.500000000000000, 0.740340140000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 30 coordinates: [ 0.000000000000000, 0.759659860000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 31 coordinates: [ 0.500000000000000, 0.941258040000000, 0.386299650000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 32 coordinates: [ 0.500000000000000, 0.941258040000000, 0.113700350000000 ] mass: 78.960000 reduced_to: 22 - symbol: Cs # 33 coordinates: [ 0.000000000000000, 0.060160620000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.500000000000000, 0.439839380000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 35 coordinates: [ 0.500000000000000, 0.560160620000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 36 coordinates: [ 0.000000000000000, 0.939839380000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Tb # 37 coordinates: [ 0.500000000000000, 0.307116090000000, 0.408624420000000 ] mass: 158.925350 reduced_to: 37 - symbol: Tb # 38 coordinates: [ 0.500000000000000, 0.307116090000000, 0.091375580000000 ] mass: 158.925350 reduced_to: 38 - symbol: Tb # 39 coordinates: [ 0.000000000000000, 0.192883910000000, 0.591375580000000 ] mass: 158.925350 reduced_to: 39 - symbol: Tb # 40 coordinates: [ 0.000000000000000, 0.192883910000000, 0.908624420000000 ] mass: 158.925350 reduced_to: 40 - symbol: Tb # 41 coordinates: [ 0.000000000000000, 0.807116090000000, 0.408624420000000 ] mass: 158.925350 reduced_to: 37 - symbol: Tb # 42 coordinates: [ 0.000000000000000, 0.807116090000000, 0.091375580000000 ] mass: 158.925350 reduced_to: 38 - symbol: Tb # 43 coordinates: [ 0.500000000000000, 0.692883910000000, 0.591375580000000 ] mass: 158.925350 reduced_to: 39 - symbol: Tb # 44 coordinates: [ 0.500000000000000, 0.692883910000000, 0.908624420000000 ] mass: 158.925350 reduced_to: 40supercell: lattice: - [ 12.229298520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.374027710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.111296360000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.414771850000000, 0.528721620000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.333333333333333, 0.414771850000000, 0.528721620000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.666666666666667, 0.414771850000000, 0.528721620000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.166666666666667, 0.085228150000000, 0.471278380000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.085228150000000, 0.471278380000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 6 coordinates: [ 0.833333333333333, 0.085228150000000, 0.471278380000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 7 coordinates: [ 0.166666666666667, 0.157342900000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.157342900000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.833333333333333, 0.157342900000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.342657100000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.333333333333333, 0.342657100000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 12 coordinates: [ 0.666666666666667, 0.342657100000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.414771850000000, 0.971278380000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.333333333333333, 0.414771850000000, 0.971278380000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.666666666666667, 0.414771850000000, 0.971278380000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.166666666666667, 0.085228150000000, 0.028721620000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.500000000000000, 0.085228150000000, 0.028721620000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 18 coordinates: [ 0.833333333333333, 0.085228150000000, 0.028721620000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 19 coordinates: [ 0.166666666666667, 0.914771850000000, 0.528721620000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 20 coordinates: [ 0.500000000000000, 0.914771850000000, 0.528721620000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 21 coordinates: [ 0.833333333333333, 0.914771850000000, 0.528721620000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 22 coordinates: [ 0.000000000000000, 0.585228150000000, 0.471278380000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 23 coordinates: [ 0.333333333333333, 0.585228150000000, 0.471278380000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 24 coordinates: [ 0.666666666666667, 0.585228150000000, 0.471278380000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 25 coordinates: [ 0.000000000000000, 0.657342900000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 26 coordinates: [ 0.333333333333333, 0.657342900000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 27 coordinates: [ 0.666666666666667, 0.657342900000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 28 coordinates: [ 0.166666666666667, 0.842657100000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 29 coordinates: [ 0.500000000000000, 0.842657100000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 30 coordinates: [ 0.833333333333333, 0.842657100000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 31 coordinates: [ 0.166666666666667, 0.914771850000000, 0.971278380000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 32 coordinates: [ 0.500000000000000, 0.914771850000000, 0.971278380000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 33 coordinates: [ 0.833333333333333, 0.914771850000000, 0.971278380000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 34 coordinates: [ 0.000000000000000, 0.585228150000000, 0.028721620000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 35 coordinates: [ 0.333333333333333, 0.585228150000000, 0.028721620000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 36 coordinates: [ 0.666666666666667, 0.585228150000000, 0.028721620000000 ] mass: 63.546000 reduced_to: 16 - symbol: Se # 37 coordinates: [ 0.166666666666667, 0.058741960000000, 0.886299650000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.500000000000000, 0.058741960000000, 0.886299650000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.833333333333333, 0.058741960000000, 0.886299650000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.000000000000000, 0.165429340000000, 0.071063230000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.333333333333333, 0.165429340000000, 0.071063230000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 42 coordinates: [ 0.666666666666667, 0.165429340000000, 0.071063230000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 43 coordinates: [ 0.166666666666667, 0.058741960000000, 0.613700350000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.500000000000000, 0.058741960000000, 0.613700350000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.833333333333333, 0.058741960000000, 0.613700350000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 46 coordinates: [ 0.166666666666667, 0.334570660000000, 0.571063230000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.500000000000000, 0.334570660000000, 0.571063230000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 48 coordinates: [ 0.833333333333333, 0.334570660000000, 0.571063230000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 49 coordinates: [ 0.000000000000000, 0.165429340000000, 0.428936770000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.333333333333333, 0.165429340000000, 0.428936770000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.666666666666667, 0.165429340000000, 0.428936770000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.166666666666667, 0.334570660000000, 0.928936770000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 53 coordinates: [ 0.500000000000000, 0.334570660000000, 0.928936770000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 54 coordinates: [ 0.833333333333333, 0.334570660000000, 0.928936770000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 55 coordinates: [ 0.000000000000000, 0.240340140000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.333333333333333, 0.240340140000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.666666666666667, 0.240340140000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.166666666666667, 0.259659860000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 59 coordinates: [ 0.500000000000000, 0.259659860000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 60 coordinates: [ 0.833333333333333, 0.259659860000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 61 coordinates: [ 0.000000000000000, 0.441258040000000, 0.386299650000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.333333333333333, 0.441258040000000, 0.386299650000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.666666666666667, 0.441258040000000, 0.386299650000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.000000000000000, 0.441258040000000, 0.113700350000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.333333333333333, 0.441258040000000, 0.113700350000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 66 coordinates: [ 0.666666666666667, 0.441258040000000, 0.113700350000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 67 coordinates: [ 0.000000000000000, 0.558741960000000, 0.886299650000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 68 coordinates: [ 0.333333333333333, 0.558741960000000, 0.886299650000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 69 coordinates: [ 0.666666666666667, 0.558741960000000, 0.886299650000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 70 coordinates: [ 0.166666666666667, 0.665429340000000, 0.071063230000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 71 coordinates: [ 0.500000000000000, 0.665429340000000, 0.071063230000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 72 coordinates: [ 0.833333333333333, 0.665429340000000, 0.071063230000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 73 coordinates: [ 0.000000000000000, 0.558741960000000, 0.613700350000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 74 coordinates: [ 0.333333333333333, 0.558741960000000, 0.613700350000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 75 coordinates: [ 0.666666666666667, 0.558741960000000, 0.613700350000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 76 coordinates: [ 0.000000000000000, 0.834570660000000, 0.571063230000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 77 coordinates: [ 0.333333333333333, 0.834570660000000, 0.571063230000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 78 coordinates: [ 0.666666666666667, 0.834570660000000, 0.571063230000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 79 coordinates: [ 0.166666666666667, 0.665429340000000, 0.428936770000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 80 coordinates: [ 0.500000000000000, 0.665429340000000, 0.428936770000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 81 coordinates: [ 0.833333333333333, 0.665429340000000, 0.428936770000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.000000000000000, 0.834570660000000, 0.928936770000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 83 coordinates: [ 0.333333333333333, 0.834570660000000, 0.928936770000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 84 coordinates: [ 0.666666666666667, 0.834570660000000, 0.928936770000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 85 coordinates: [ 0.166666666666667, 0.740340140000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 86 coordinates: [ 0.500000000000000, 0.740340140000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 87 coordinates: [ 0.833333333333333, 0.740340140000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 88 coordinates: [ 0.000000000000000, 0.759659860000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 89 coordinates: [ 0.333333333333333, 0.759659860000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 90 coordinates: [ 0.666666666666667, 0.759659860000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 91 coordinates: [ 0.166666666666667, 0.941258040000000, 0.386299650000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 92 coordinates: [ 0.500000000000000, 0.941258040000000, 0.386299650000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 93 coordinates: [ 0.833333333333333, 0.941258040000000, 0.386299650000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 94 coordinates: [ 0.166666666666667, 0.941258040000000, 0.113700350000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 95 coordinates: [ 0.500000000000000, 0.941258040000000, 0.113700350000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 96 coordinates: [ 0.833333333333333, 0.941258040000000, 0.113700350000000 ] mass: 78.960000 reduced_to: 64 - symbol: Cs # 97 coordinates: [ 0.000000000000000, 0.060160620000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.333333333333333, 0.060160620000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 97 - 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