# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8f50e797-6fd2-4c03-af19-cf971762895d/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 CsEr2Cu3Se5 / Cmcm (63) / materials id 542482](https://mdr.nims.go.jp/datasets/4d32cc78-838f-4b96-a9fd-5ff9637d9b4c) ## 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: - [ 2.023611955000000, -7.175763700000000, 0.000000000000000 ] # a - [ 2.023611955000000, 7.175763700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.926903370000002 ] # c points: - symbol: Cs # 1 coordinates: [ 0.560303640000000, 0.439696360000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.439696360000000, 0.560303640000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cu # 3 coordinates: [ 0.844247610000000, 0.155752390000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.155752390000000, 0.844247610000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.084813500000000, 0.915186500000000, 0.970114480000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.915186500000000, 0.084813500000000, 0.029885520000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.915186500000000, 0.084813500000000, 0.470114480000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.084813500000000, 0.915186500000000, 0.529885520000000 ] mass: 63.546000 - symbol: Er # 9 coordinates: [ 0.307184850000000, 0.692815150000000, 0.591650320000000 ] mass: 167.259000 - symbol: Er # 10 coordinates: [ 0.692815150000000, 0.307184850000000, 0.408349680000000 ] mass: 167.259000 - symbol: Er # 11 coordinates: [ 0.692815150000000, 0.307184850000000, 0.091650320000000 ] mass: 167.259000 - symbol: Er # 12 coordinates: [ 0.307184850000000, 0.692815150000000, 0.908349680000000 ] mass: 167.259000 - symbol: Se # 13 coordinates: [ 0.259281960000000, 0.740718040000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.740718040000000, 0.259281960000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.060260740000000, 0.939739260000000, 0.385991620000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.939739260000000, 0.060260740000000, 0.614008380000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.939739260000000, 0.060260740000000, 0.885991620000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.060260740000000, 0.939739260000000, 0.114008380000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.332444520000000, 0.667555480000000, 0.429063770000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.667555480000000, 0.332444520000000, 0.570936230000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.667555480000000, 0.332444520000000, 0.929063770000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.332444520000000, 0.667555480000000, 0.070936230000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.247082944318739, -0.069678994585622, 0.000000000000000 ] # a* - [ 0.247082944318739, 0.069678994585622, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.059077551170542 ] # c*unit_cell: lattice: - [ 4.047223910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.351527400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.926903370000002 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.439696360000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.060303640000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.939696360000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.560303640000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cu # 5 coordinates: [ 0.000000000000000, 0.155752390000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.344247610000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.500000000000000, 0.415186500000000, 0.970114480000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.084813500000000, 0.029885520000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.084813500000000, 0.470114480000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.500000000000000, 0.415186500000000, 0.529885520000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.500000000000000, 0.655752390000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 12 coordinates: [ 0.000000000000000, 0.844247610000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.915186500000000, 0.970114480000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 14 coordinates: [ 0.500000000000000, 0.584813500000000, 0.029885520000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 15 coordinates: [ 0.500000000000000, 0.584813500000000, 0.470114480000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.915186500000000, 0.529885520000000 ] mass: 63.546000 reduced_to: 10 - symbol: Er # 17 coordinates: [ 0.500000000000000, 0.192815150000000, 0.591650320000000 ] mass: 167.259000 reduced_to: 17 - symbol: Er # 18 coordinates: [ 0.000000000000000, 0.307184850000000, 0.408349680000000 ] mass: 167.259000 reduced_to: 18 - symbol: Er # 19 coordinates: [ 0.000000000000000, 0.307184850000000, 0.091650320000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 20 coordinates: [ 0.500000000000000, 0.192815150000000, 0.908349680000000 ] mass: 167.259000 reduced_to: 20 - symbol: Er # 21 coordinates: [ 0.000000000000000, 0.692815150000000, 0.591650320000000 ] mass: 167.259000 reduced_to: 17 - symbol: Er # 22 coordinates: [ 0.500000000000000, 0.807184850000000, 0.408349680000000 ] mass: 167.259000 reduced_to: 18 - symbol: Er # 23 coordinates: [ 0.500000000000000, 0.807184850000000, 0.091650320000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 24 coordinates: [ 0.000000000000000, 0.692815150000000, 0.908349680000000 ] mass: 167.259000 reduced_to: 20 - symbol: Se # 25 coordinates: [ 0.500000000000000, 0.240718040000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.000000000000000, 0.259281960000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.500000000000000, 0.439739260000000, 0.385991620000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.000000000000000, 0.060260740000000, 0.614008380000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.000000000000000, 0.060260740000000, 0.885991620000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.500000000000000, 0.439739260000000, 0.114008380000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.500000000000000, 0.167555480000000, 0.429063770000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.000000000000000, 0.332444520000000, 0.570936230000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.000000000000000, 0.332444520000000, 0.929063770000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.500000000000000, 0.167555480000000, 0.070936230000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.000000000000000, 0.740718040000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 36 coordinates: [ 0.500000000000000, 0.759281960000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 37 coordinates: [ 0.000000000000000, 0.939739260000000, 0.385991620000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 38 coordinates: [ 0.500000000000000, 0.560260740000000, 0.614008380000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 39 coordinates: [ 0.500000000000000, 0.560260740000000, 0.885991620000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 40 coordinates: [ 0.000000000000000, 0.939739260000000, 0.114008380000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 41 coordinates: [ 0.000000000000000, 0.667555480000000, 0.429063770000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 42 coordinates: [ 0.500000000000000, 0.832444520000000, 0.570936230000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 43 coordinates: [ 0.500000000000000, 0.832444520000000, 0.929063770000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 44 coordinates: [ 0.000000000000000, 0.667555480000000, 0.070936230000000 ] mass: 78.960000 reduced_to: 34supercell: lattice: - [ 12.141671729999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.351527400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.926903370000002 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.439696360000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.333333333333333, 0.439696360000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.666666666666667, 0.439696360000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.166666666666667, 0.060303640000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.060303640000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 6 coordinates: [ 0.833333333333333, 0.060303640000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 7 coordinates: [ 0.166666666666667, 0.939696360000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.939696360000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.833333333333333, 0.939696360000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.000000000000000, 0.560303640000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 11 coordinates: [ 0.333333333333333, 0.560303640000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 12 coordinates: [ 0.666666666666667, 0.560303640000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.155752390000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.333333333333333, 0.155752390000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.666666666666667, 0.155752390000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.166666666666667, 0.344247610000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.500000000000000, 0.344247610000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 18 coordinates: [ 0.833333333333333, 0.344247610000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 19 coordinates: [ 0.166666666666667, 0.415186500000000, 0.970114480000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.500000000000000, 0.415186500000000, 0.970114480000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.833333333333333, 0.415186500000000, 0.970114480000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 22 coordinates: [ 0.000000000000000, 0.084813500000000, 0.029885520000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 23 coordinates: [ 0.333333333333333, 0.084813500000000, 0.029885520000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 24 coordinates: [ 0.666666666666667, 0.084813500000000, 0.029885520000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 25 coordinates: [ 0.000000000000000, 0.084813500000000, 0.470114480000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.333333333333333, 0.084813500000000, 0.470114480000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.666666666666667, 0.084813500000000, 0.470114480000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.166666666666667, 0.415186500000000, 0.529885520000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 29 coordinates: [ 0.500000000000000, 0.415186500000000, 0.529885520000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 30 coordinates: [ 0.833333333333333, 0.415186500000000, 0.529885520000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 31 coordinates: [ 0.166666666666667, 0.655752390000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 32 coordinates: [ 0.500000000000000, 0.655752390000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 33 coordinates: [ 0.833333333333333, 0.655752390000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 34 coordinates: [ 0.000000000000000, 0.844247610000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 35 coordinates: [ 0.333333333333333, 0.844247610000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 36 coordinates: [ 0.666666666666667, 0.844247610000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 37 coordinates: [ 0.000000000000000, 0.915186500000000, 0.970114480000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 38 coordinates: [ 0.333333333333333, 0.915186500000000, 0.970114480000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 39 coordinates: [ 0.666666666666667, 0.915186500000000, 0.970114480000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 40 coordinates: [ 0.166666666666667, 0.584813500000000, 0.029885520000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 41 coordinates: [ 0.500000000000000, 0.584813500000000, 0.029885520000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 42 coordinates: [ 0.833333333333333, 0.584813500000000, 0.029885520000000 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 43 coordinates: [ 0.166666666666667, 0.584813500000000, 0.470114480000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 44 coordinates: [ 0.500000000000000, 0.584813500000000, 0.470114480000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 45 coordinates: [ 0.833333333333333, 0.584813500000000, 0.470114480000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 46 coordinates: [ 0.000000000000000, 0.915186500000000, 0.529885520000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 47 coordinates: [ 0.333333333333333, 0.915186500000000, 0.529885520000000 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 48 coordinates: [ 0.666666666666667, 0.915186500000000, 0.529885520000000 ] mass: 63.546000 reduced_to: 28 - symbol: Er # 49 coordinates: [ 0.166666666666667, 0.192815150000000, 0.591650320000000 ] mass: 167.259000 reduced_to: 49 - symbol: Er # 50 coordinates: [ 0.500000000000000, 0.192815150000000, 0.591650320000000 ] mass: 167.259000 reduced_to: 49 - symbol: Er # 51 coordinates: [ 0.833333333333333, 0.192815150000000, 0.591650320000000 ] mass: 167.259000 reduced_to: 49 - symbol: Er # 52 coordinates: [ 0.000000000000000, 0.307184850000000, 0.408349680000000 ] mass: 167.259000 reduced_to: 52 - symbol: Er # 53 coordinates: [ 0.333333333333333, 0.307184850000000, 0.408349680000000 ] mass: 167.259000 reduced_to: 52 - symbol: Er # 54 coordinates: [ 0.666666666666667, 0.307184850000000, 0.408349680000000 ] mass: 167.259000 reduced_to: 52 - symbol: Er # 55 coordinates: [ 0.000000000000000, 0.307184850000000, 0.091650320000000 ] mass: 167.259000 reduced_to: 55 - symbol: Er # 56 coordinates: [ 0.333333333333333, 0.307184850000000, 0.091650320000000 ] mass: 167.259000 reduced_to: 55 - symbol: Er # 57 coordinates: [ 0.666666666666667, 0.307184850000000, 0.091650320000000 ] mass: 167.259000 reduced_to: 55 - symbol: Er # 58 coordinates: [ 0.166666666666667, 0.192815150000000, 0.908349680000000 ] mass: 167.259000 reduced_to: 58 - symbol: Er # 59 coordinates: [ 0.500000000000000, 0.192815150000000, 0.908349680000000 ] mass: 167.259000 reduced_to: 58 - symbol: Er # 60 coordinates: [ 0.833333333333333, 0.192815150000000, 0.908349680000000 ] mass: 167.259000 reduced_to: 58 - symbol: Er # 61 coordinates: [ 0.000000000000000, 0.692815150000000, 0.591650320000000 ] mass: 167.259000 reduced_to: 49 - symbol: Er # 62 coordinates: [ 0.333333333333333, 0.692815150000000, 0.591650320000000 ] mass: 167.259000 reduced_to: 49 - symbol: Er # 63 coordinates: [ 0.666666666666667, 0.692815150000000, 0.591650320000000 ] mass: 167.259000 reduced_to: 49 - symbol: Er # 64 coordinates: [ 0.166666666666667, 0.807184850000000, 0.408349680000000 ] mass: 167.259000 reduced_to: 52 - symbol: Er # 65 coordinates: [ 0.500000000000000, 0.807184850000000, 0.408349680000000 ] mass: 167.259000 reduced_to: 52 - symbol: Er # 66 coordinates: [ 0.833333333333333, 0.807184850000000, 0.408349680000000 ] mass: 167.259000 reduced_to: 52 - symbol: Er # 67 coordinates: [ 0.166666666666667, 0.807184850000000, 0.091650320000000 ] mass: 167.259000 reduced_to: 55 - symbol: Er # 68 coordinates: [ 0.500000000000000, 0.807184850000000, 0.091650320000000 ] mass: 167.259000 reduced_to: 55 - symbol: Er # 69 coordinates: [ 0.833333333333333, 0.807184850000000, 0.091650320000000 ] mass: 167.259000 reduced_to: 55 - symbol: Er # 70 coordinates: [ 0.000000000000000, 0.692815150000000, 0.908349680000000 ] mass: 167.259000 reduced_to: 58 - symbol: Er # 71 coordinates: [ 0.333333333333333, 0.692815150000000, 0.908349680000000 ] mass: 167.259000 reduced_to: 58 - symbol: Er # 72 coordinates: [ 0.666666666666667, 0.692815150000000, 0.908349680000000 ] mass: 167.259000 reduced_to: 58 - symbol: Se # 73 coordinates: [ 0.166666666666667, 0.240718040000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.500000000000000, 0.240718040000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.833333333333333, 0.240718040000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.000000000000000, 0.259281960000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 77 coordinates: [ 0.333333333333333, 0.259281960000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 78 coordinates: [ 0.666666666666667, 0.259281960000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 79 coordinates: [ 0.166666666666667, 0.439739260000000, 0.385991620000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.500000000000000, 0.439739260000000, 0.385991620000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.833333333333333, 0.439739260000000, 0.385991620000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.000000000000000, 0.060260740000000, 0.614008380000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 83 coordinates: [ 0.333333333333333, 0.060260740000000, 0.614008380000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 84 coordinates: [ 0.666666666666667, 0.060260740000000, 0.614008380000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 85 coordinates: [ 0.000000000000000, 0.060260740000000, 0.885991620000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.333333333333333, 0.060260740000000, 0.885991620000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.666666666666667, 0.060260740000000, 0.885991620000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.166666666666667, 0.439739260000000, 0.114008380000000 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 89 coordinates: [ 0.500000000000000, 0.439739260000000, 0.114008380000000 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 90 coordinates: [ 0.833333333333333, 0.439739260000000, 0.114008380000000 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 91 coordinates: [ 0.166666666666667, 0.167555480000000, 0.429063770000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.500000000000000, 0.167555480000000, 0.429063770000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.833333333333333, 0.167555480000000, 0.429063770000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.000000000000000, 0.332444520000000, 0.570936230000000 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 95 coordinates: [ 0.333333333333333, 0.332444520000000, 0.570936230000000 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 96 coordinates: [ 0.666666666666667, 0.332444520000000, 0.570936230000000 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 97 coordinates: [ 0.000000000000000, 0.332444520000000, 0.929063770000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.333333333333333, 0.332444520000000, 0.929063770000000 ] mass: 78.960000 reduced_to: 97 - 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