# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3b75dbc9-e3ed-4a62-8b35-0d0979a6960c/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 Tb2CsAg3Se5 / Cmcm (63) / materials id 542164](https://mdr.nims.go.jp/datasets/19e50420-a9ab-4ae1-b235-2968837a6f54) ## 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: - [ 2.125683220000000, -7.594941495000000, 0.000000000000000 ] # a - [ 2.125683220000000, 7.594941495000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.192974070000002 ] # c points: - symbol: Cs # 1 coordinates: [ 0.061676710000000, 0.938323290000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.938323290000000, 0.061676710000000, 0.250000000000000 ] mass: 132.905452 - symbol: Tb # 3 coordinates: [ 0.190990790000000, 0.809009210000000, 0.405407000000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.809009210000000, 0.190990790000000, 0.594593000000000 ] mass: 158.925350 - symbol: Tb # 5 coordinates: [ 0.809009210000000, 0.190990790000000, 0.905407000000000 ] mass: 158.925350 - symbol: Tb # 6 coordinates: [ 0.190990790000000, 0.809009210000000, 0.094593000000000 ] mass: 158.925350 - symbol: Ag # 7 coordinates: [ 0.342653510000000, 0.657346490000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.657346490000000, 0.342653510000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 9 coordinates: [ 0.413655140000000, 0.586344860000000, 0.462403880000000 ] mass: 107.868200 - symbol: Ag # 10 coordinates: [ 0.586344860000000, 0.413655140000000, 0.537596120000000 ] mass: 107.868200 - symbol: Ag # 11 coordinates: [ 0.586344860000000, 0.413655140000000, 0.962403880000000 ] mass: 107.868200 - symbol: Ag # 12 coordinates: [ 0.413655140000000, 0.586344860000000, 0.037596120000000 ] mass: 107.868200 - symbol: Se # 13 coordinates: [ 0.435092740000000, 0.564907260000000, 0.882501040000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.564907260000000, 0.435092740000000, 0.117498960000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.564907260000000, 0.435092740000000, 0.382501040000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.435092740000000, 0.564907260000000, 0.617498960000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.746008640000000, 0.253991360000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.253991360000000, 0.746008640000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.181083970000000, 0.818916030000000, 0.928331350000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.818916030000000, 0.181083970000000, 0.071668650000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.818916030000000, 0.181083970000000, 0.428331350000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.181083970000000, 0.818916030000000, 0.571668650000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.235218491304645, -0.065833291846839, 0.000000000000000 ] # a* - [ 0.235218491304645, 0.065833291846839, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.058163293676159 ] # c*unit_cell: lattice: - [ 4.251366440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.189882989999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.192974070000002 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.438323290000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.061676710000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.938323290000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.561676710000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Tb # 5 coordinates: [ 0.500000000000000, 0.309009210000000, 0.405407000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.000000000000000, 0.190990790000000, 0.594593000000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 7 coordinates: [ 0.000000000000000, 0.190990790000000, 0.905407000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.500000000000000, 0.309009210000000, 0.094593000000000 ] mass: 158.925350 reduced_to: 8 - symbol: Tb # 9 coordinates: [ 0.000000000000000, 0.809009210000000, 0.405407000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 10 coordinates: [ 0.500000000000000, 0.690990790000000, 0.594593000000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 11 coordinates: [ 0.500000000000000, 0.690990790000000, 0.905407000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 12 coordinates: [ 0.000000000000000, 0.809009210000000, 0.094593000000000 ] mass: 158.925350 reduced_to: 8 - symbol: Ag # 13 coordinates: [ 0.500000000000000, 0.157346490000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.000000000000000, 0.342653510000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 14 - symbol: Ag # 15 coordinates: [ 0.500000000000000, 0.086344860000000, 0.462403880000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ag # 16 coordinates: [ 0.000000000000000, 0.413655140000000, 0.537596120000000 ] mass: 107.868200 reduced_to: 16 - symbol: Ag # 17 coordinates: [ 0.000000000000000, 0.413655140000000, 0.962403880000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.500000000000000, 0.086344860000000, 0.037596120000000 ] mass: 107.868200 reduced_to: 18 - symbol: Ag # 19 coordinates: [ 0.000000000000000, 0.657346490000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 20 coordinates: [ 0.500000000000000, 0.842653510000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 14 - symbol: Ag # 21 coordinates: [ 0.000000000000000, 0.586344860000000, 0.462403880000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ag # 22 coordinates: [ 0.500000000000000, 0.913655140000000, 0.537596120000000 ] mass: 107.868200 reduced_to: 16 - symbol: Ag # 23 coordinates: [ 0.500000000000000, 0.913655140000000, 0.962403880000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 24 coordinates: [ 0.000000000000000, 0.586344860000000, 0.037596120000000 ] mass: 107.868200 reduced_to: 18 - symbol: Se # 25 coordinates: [ 0.500000000000000, 0.064907260000000, 0.882501040000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.000000000000000, 0.435092740000000, 0.117498960000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.000000000000000, 0.435092740000000, 0.382501040000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.500000000000000, 0.064907260000000, 0.617498960000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.000000000000000, 0.253991360000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.500000000000000, 0.246008640000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.500000000000000, 0.318916030000000, 0.928331350000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.000000000000000, 0.181083970000000, 0.071668650000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.000000000000000, 0.181083970000000, 0.428331350000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.500000000000000, 0.318916030000000, 0.571668650000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.000000000000000, 0.564907260000000, 0.882501040000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 36 coordinates: [ 0.500000000000000, 0.935092740000000, 0.117498960000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 37 coordinates: [ 0.500000000000000, 0.935092740000000, 0.382501040000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 38 coordinates: [ 0.000000000000000, 0.564907260000000, 0.617498960000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 39 coordinates: [ 0.500000000000000, 0.753991360000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 40 coordinates: [ 0.000000000000000, 0.746008640000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 41 coordinates: [ 0.000000000000000, 0.818916030000000, 0.928331350000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 42 coordinates: [ 0.500000000000000, 0.681083970000000, 0.071668650000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 43 coordinates: [ 0.500000000000000, 0.681083970000000, 0.428331350000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 44 coordinates: [ 0.000000000000000, 0.818916030000000, 0.571668650000000 ] mass: 78.960000 reduced_to: 34supercell: lattice: - [ 12.754099320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.189882989999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.192974070000002 ] # c points: - symbol: Cs # 1 coordinates: [ 0.166666666666667, 0.438323290000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.438323290000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.833333333333333, 0.438323290000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.061676710000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.333333333333333, 0.061676710000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 6 coordinates: [ 0.666666666666667, 0.061676710000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.938323290000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.333333333333333, 0.938323290000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.666666666666667, 0.938323290000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.166666666666667, 0.561676710000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 11 coordinates: [ 0.500000000000000, 0.561676710000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 12 coordinates: [ 0.833333333333333, 0.561676710000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Tb # 13 coordinates: [ 0.166666666666667, 0.309009210000000, 0.405407000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.500000000000000, 0.309009210000000, 0.405407000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 15 coordinates: [ 0.833333333333333, 0.309009210000000, 0.405407000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 16 coordinates: [ 0.000000000000000, 0.190990790000000, 0.594593000000000 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 17 coordinates: [ 0.333333333333333, 0.190990790000000, 0.594593000000000 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 18 coordinates: [ 0.666666666666667, 0.190990790000000, 0.594593000000000 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 19 coordinates: [ 0.000000000000000, 0.190990790000000, 0.905407000000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 20 coordinates: [ 0.333333333333333, 0.190990790000000, 0.905407000000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 21 coordinates: [ 0.666666666666667, 0.190990790000000, 0.905407000000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 22 coordinates: [ 0.166666666666667, 0.309009210000000, 0.094593000000000 ] mass: 158.925350 reduced_to: 22 - symbol: Tb # 23 coordinates: [ 0.500000000000000, 0.309009210000000, 0.094593000000000 ] mass: 158.925350 reduced_to: 22 - symbol: Tb # 24 coordinates: [ 0.833333333333333, 0.309009210000000, 0.094593000000000 ] mass: 158.925350 reduced_to: 22 - symbol: Tb # 25 coordinates: [ 0.000000000000000, 0.809009210000000, 0.405407000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 26 coordinates: [ 0.333333333333333, 0.809009210000000, 0.405407000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 27 coordinates: [ 0.666666666666667, 0.809009210000000, 0.405407000000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 28 coordinates: [ 0.166666666666667, 0.690990790000000, 0.594593000000000 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 29 coordinates: [ 0.500000000000000, 0.690990790000000, 0.594593000000000 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 30 coordinates: [ 0.833333333333333, 0.690990790000000, 0.594593000000000 ] mass: 158.925350 reduced_to: 16 - symbol: Tb # 31 coordinates: [ 0.166666666666667, 0.690990790000000, 0.905407000000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 32 coordinates: [ 0.500000000000000, 0.690990790000000, 0.905407000000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 33 coordinates: [ 0.833333333333333, 0.690990790000000, 0.905407000000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 34 coordinates: [ 0.000000000000000, 0.809009210000000, 0.094593000000000 ] mass: 158.925350 reduced_to: 22 - symbol: Tb # 35 coordinates: [ 0.333333333333333, 0.809009210000000, 0.094593000000000 ] mass: 158.925350 reduced_to: 22 - symbol: Tb # 36 coordinates: [ 0.666666666666667, 0.809009210000000, 0.094593000000000 ] mass: 158.925350 reduced_to: 22 - symbol: Ag # 37 coordinates: [ 0.166666666666667, 0.157346490000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 38 coordinates: [ 0.500000000000000, 0.157346490000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 39 coordinates: [ 0.833333333333333, 0.157346490000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 40 coordinates: [ 0.000000000000000, 0.342653510000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 40 - symbol: Ag # 41 coordinates: [ 0.333333333333333, 0.342653510000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 40 - symbol: Ag # 42 coordinates: [ 0.666666666666667, 0.342653510000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 40 - symbol: Ag # 43 coordinates: [ 0.166666666666667, 0.086344860000000, 0.462403880000000 ] mass: 107.868200 reduced_to: 43 - symbol: Ag # 44 coordinates: [ 0.500000000000000, 0.086344860000000, 0.462403880000000 ] mass: 107.868200 reduced_to: 43 - symbol: Ag # 45 coordinates: [ 0.833333333333333, 0.086344860000000, 0.462403880000000 ] mass: 107.868200 reduced_to: 43 - symbol: Ag # 46 coordinates: [ 0.000000000000000, 0.413655140000000, 0.537596120000000 ] mass: 107.868200 reduced_to: 46 - symbol: Ag # 47 coordinates: [ 0.333333333333333, 0.413655140000000, 0.537596120000000 ] mass: 107.868200 reduced_to: 46 - symbol: Ag # 48 coordinates: [ 0.666666666666667, 0.413655140000000, 0.537596120000000 ] mass: 107.868200 reduced_to: 46 - symbol: Ag # 49 coordinates: [ 0.000000000000000, 0.413655140000000, 0.962403880000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 50 coordinates: [ 0.333333333333333, 0.413655140000000, 0.962403880000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 51 coordinates: [ 0.666666666666667, 0.413655140000000, 0.962403880000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 52 coordinates: [ 0.166666666666667, 0.086344860000000, 0.037596120000000 ] mass: 107.868200 reduced_to: 52 - symbol: Ag # 53 coordinates: [ 0.500000000000000, 0.086344860000000, 0.037596120000000 ] mass: 107.868200 reduced_to: 52 - symbol: Ag # 54 coordinates: [ 0.833333333333333, 0.086344860000000, 0.037596120000000 ] mass: 107.868200 reduced_to: 52 - symbol: Ag # 55 coordinates: [ 0.000000000000000, 0.657346490000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 56 coordinates: [ 0.333333333333333, 0.657346490000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 57 coordinates: [ 0.666666666666667, 0.657346490000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 58 coordinates: [ 0.166666666666667, 0.842653510000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 40 - symbol: Ag # 59 coordinates: [ 0.500000000000000, 0.842653510000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 40 - symbol: Ag # 60 coordinates: [ 0.833333333333333, 0.842653510000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 40 - symbol: Ag # 61 coordinates: [ 0.000000000000000, 0.586344860000000, 0.462403880000000 ] mass: 107.868200 reduced_to: 43 - symbol: Ag # 62 coordinates: [ 0.333333333333333, 0.586344860000000, 0.462403880000000 ] mass: 107.868200 reduced_to: 43 - symbol: Ag # 63 coordinates: [ 0.666666666666667, 0.586344860000000, 0.462403880000000 ] mass: 107.868200 reduced_to: 43 - symbol: Ag # 64 coordinates: [ 0.166666666666667, 0.913655140000000, 0.537596120000000 ] mass: 107.868200 reduced_to: 46 - symbol: Ag # 65 coordinates: [ 0.500000000000000, 0.913655140000000, 0.537596120000000 ] mass: 107.868200 reduced_to: 46 - symbol: Ag # 66 coordinates: [ 0.833333333333333, 0.913655140000000, 0.537596120000000 ] mass: 107.868200 reduced_to: 46 - symbol: Ag # 67 coordinates: [ 0.166666666666667, 0.913655140000000, 0.962403880000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 68 coordinates: [ 0.500000000000000, 0.913655140000000, 0.962403880000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 69 coordinates: [ 0.833333333333333, 0.913655140000000, 0.962403880000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 70 coordinates: [ 0.000000000000000, 0.586344860000000, 0.037596120000000 ] mass: 107.868200 reduced_to: 52 - symbol: Ag # 71 coordinates: [ 0.333333333333333, 0.586344860000000, 0.037596120000000 ] mass: 107.868200 reduced_to: 52 - symbol: Ag # 72 coordinates: [ 0.666666666666667, 0.586344860000000, 0.037596120000000 ] mass: 107.868200 reduced_to: 52 - symbol: Se # 73 coordinates: [ 0.166666666666667, 0.064907260000000, 0.882501040000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.500000000000000, 0.064907260000000, 0.882501040000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.833333333333333, 0.064907260000000, 0.882501040000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.000000000000000, 0.435092740000000, 0.117498960000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 77 coordinates: [ 0.333333333333333, 0.435092740000000, 0.117498960000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 78 coordinates: [ 0.666666666666667, 0.435092740000000, 0.117498960000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 79 coordinates: [ 0.000000000000000, 0.435092740000000, 0.382501040000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.333333333333333, 0.435092740000000, 0.382501040000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.666666666666667, 0.435092740000000, 0.382501040000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.166666666666667, 0.064907260000000, 0.617498960000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 83 coordinates: [ 0.500000000000000, 0.064907260000000, 0.617498960000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 84 coordinates: [ 0.833333333333333, 0.064907260000000, 0.617498960000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 85 coordinates: [ 0.000000000000000, 0.253991360000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.333333333333333, 0.253991360000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.666666666666667, 0.253991360000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.166666666666667, 0.246008640000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 89 coordinates: [ 0.500000000000000, 0.246008640000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 90 coordinates: [ 0.833333333333333, 0.246008640000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 91 coordinates: [ 0.166666666666667, 0.318916030000000, 0.928331350000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.500000000000000, 0.318916030000000, 0.928331350000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.833333333333333, 0.318916030000000, 0.928331350000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.000000000000000, 0.181083970000000, 0.071668650000000 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 95 coordinates: [ 0.333333333333333, 0.181083970000000, 0.071668650000000 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 96 coordinates: [ 0.666666666666667, 0.181083970000000, 0.071668650000000 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 97 coordinates: [ 0.000000000000000, 0.181083970000000, 0.428331350000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.333333333333333, 0.181083970000000, 0.428331350000000 ] mass: 78.960000 reduced_to: 97 - 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