# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7201a86b-70be-4865-97bd-974796e23f95/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 La5AgSe8 / I-4 (82) / materials id 33775](https://mdr.nims.go.jp/datasets/68121918-9fcc-4cc9-af39-2f7a18bbb483) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I-4" number: 82 Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.432061330000000, 4.432061330000000, 4.506443740000000 ] # a - [ 4.432061330000000, -4.432061330000000, 4.506443740000000 ] # b - [ 4.432061330000000, 4.432061330000000, -4.506443740000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: La # 2 coordinates: [ 0.632714190000000, 0.752820850000000, 0.621461760000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.988747570000000, 0.367285810000000, 0.120106660000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.131359090000000, 0.011252430000000, 0.378538240000000 ] mass: 138.905470 - symbol: La # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.247179150000000, 0.868640910000000, 0.879893340000000 ] mass: 138.905470 - symbol: Se # 7 coordinates: [ 0.240448300000000, 0.482312360000000, 0.599062160000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.861647230000000, 0.610693170000000, 0.887926600000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.517687640000000, 0.116749800000000, 0.758135940000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.883250200000000, 0.641386140000000, 0.400937840000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.722766570000000, 0.973720630000000, 0.112073400000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.389306830000000, 0.277233430000000, 0.250954060000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.026279370000000, 0.138352770000000, 0.749045940000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.358613860000000, 0.759551700000000, 0.241864060000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.112814323352335, 0.110952233922707 ] # a* - [ 0.112814323352335, 0.000000000000000, 0.110952233922707 ] # b* - [ 0.112814323352335, 0.112814323352335, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.864122660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.864122660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.012887480000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.370784210000000, 0.250677550000000, 0.382036640000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.749322450000000, 0.370784210000000, 0.617963360000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.629215790000000, 0.749322450000000, 0.382036640000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 7 coordinates: [ 0.250677550000000, 0.629215790000000, 0.617963360000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.870784210000000, 0.750677550000000, 0.882036640000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 9 coordinates: [ 0.249322450000000, 0.870784210000000, 0.117963360000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 10 coordinates: [ 0.129215790000000, 0.249322450000000, 0.882036640000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 12 coordinates: [ 0.750677550000000, 0.129215790000000, 0.117963360000000 ] mass: 138.905470 reduced_to: 7 - symbol: Se # 13 coordinates: [ 0.920463110000000, 0.678599050000000, 0.561849250000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.318486270000000, 0.569440330000000, 0.292206900000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.178599050000000, 0.579536890000000, 0.938150750000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.579536890000000, 0.821400950000000, 0.061849250000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.181513730000000, 0.930559670000000, 0.792206900000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.569440330000000, 0.681513730000000, 0.707793100000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.430559670000000, 0.318486270000000, 0.707793100000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.321400950000000, 0.920463110000000, 0.438150750000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.420463110000000, 0.178599050000000, 0.061849250000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 22 coordinates: [ 0.818486270000000, 0.069440330000000, 0.792206900000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 23 coordinates: [ 0.678599050000000, 0.079536890000000, 0.438150750000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 24 coordinates: [ 0.079536890000000, 0.321400950000000, 0.561849250000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 25 coordinates: [ 0.681513730000000, 0.430559670000000, 0.292206900000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 26 coordinates: [ 0.069440330000000, 0.181513730000000, 0.207793100000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 27 coordinates: [ 0.930559670000000, 0.818486270000000, 0.207793100000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 28 coordinates: [ 0.821400950000000, 0.420463110000000, 0.938150750000000 ] mass: 78.960000 reduced_to: 20supercell: lattice: - [ 17.728245319999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.728245319999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.012887480000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: La # 9 coordinates: [ 0.185392105000000, 0.125338775000000, 0.382036640000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.685392105000000, 0.125338775000000, 0.382036640000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.185392105000000, 0.625338775000000, 0.382036640000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 12 coordinates: [ 0.685392105000000, 0.625338775000000, 0.382036640000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 13 coordinates: [ 0.374661225000000, 0.185392105000000, 0.617963360000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.874661225000000, 0.185392105000000, 0.617963360000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 15 coordinates: [ 0.374661225000000, 0.685392105000000, 0.617963360000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 16 coordinates: [ 0.874661225000000, 0.685392105000000, 0.617963360000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 17 coordinates: [ 0.314607895000000, 0.374661225000000, 0.382036640000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 18 coordinates: [ 0.814607895000000, 0.374661225000000, 0.382036640000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 19 coordinates: [ 0.314607895000000, 0.874661225000000, 0.382036640000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 20 coordinates: [ 0.814607895000000, 0.874661225000000, 0.382036640000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 25 coordinates: [ 0.125338775000000, 0.314607895000000, 0.617963360000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 26 coordinates: [ 0.625338775000000, 0.314607895000000, 0.617963360000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 27 coordinates: [ 0.125338775000000, 0.814607895000000, 0.617963360000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 28 coordinates: [ 0.625338775000000, 0.814607895000000, 0.617963360000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 29 coordinates: [ 0.435392105000000, 0.375338775000000, 0.882036640000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 30 coordinates: [ 0.935392105000000, 0.375338775000000, 0.882036640000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 31 coordinates: [ 0.435392105000000, 0.875338775000000, 0.882036640000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 32 coordinates: [ 0.935392105000000, 0.875338775000000, 0.882036640000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 33 coordinates: [ 0.124661225000000, 0.435392105000000, 0.117963360000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 34 coordinates: [ 0.624661225000000, 0.435392105000000, 0.117963360000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 35 coordinates: [ 0.124661225000000, 0.935392105000000, 0.117963360000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 36 coordinates: [ 0.624661225000000, 0.935392105000000, 0.117963360000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 37 coordinates: [ 0.064607895000000, 0.124661225000000, 0.882036640000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 38 coordinates: [ 0.564607895000000, 0.124661225000000, 0.882036640000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 39 coordinates: [ 0.064607895000000, 0.624661225000000, 0.882036640000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 40 coordinates: [ 0.564607895000000, 0.624661225000000, 0.882036640000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 45 coordinates: [ 0.375338775000000, 0.064607895000000, 0.117963360000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 46 coordinates: [ 0.875338775000000, 0.064607895000000, 0.117963360000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 47 coordinates: [ 0.375338775000000, 0.564607895000000, 0.117963360000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 48 coordinates: [ 0.875338775000000, 0.564607895000000, 0.117963360000000 ] mass: 138.905470 reduced_to: 25 - symbol: Se # 49 coordinates: [ 0.460231555000000, 0.339299525000000, 0.561849250000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.960231555000000, 0.339299525000000, 0.561849250000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.460231555000000, 0.839299525000000, 0.561849250000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.960231555000000, 0.839299525000000, 0.561849250000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.159243135000000, 0.284720165000000, 0.292206900000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.659243135000000, 0.284720165000000, 0.292206900000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.159243135000000, 0.784720165000000, 0.292206900000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.659243135000000, 0.784720165000000, 0.292206900000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.089299525000000, 0.289768445000000, 0.938150750000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.589299525000000, 0.289768445000000, 0.938150750000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.089299525000000, 0.789768445000000, 0.938150750000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.589299525000000, 0.789768445000000, 0.938150750000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.289768445000000, 0.410700475000000, 0.061849250000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.789768445000000, 0.410700475000000, 0.061849250000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.289768445000000, 0.910700475000000, 0.061849250000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.789768445000000, 0.910700475000000, 0.061849250000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.090756865000000, 0.465279835000000, 0.792206900000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.590756865000000, 0.465279835000000, 0.792206900000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.090756865000000, 0.965279835000000, 0.792206900000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.590756865000000, 0.965279835000000, 0.792206900000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.284720165000000, 0.340756865000000, 0.707793100000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.784720165000000, 0.340756865000000, 0.707793100000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.284720165000000, 0.840756865000000, 0.707793100000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.784720165000000, 0.840756865000000, 0.707793100000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.215279835000000, 0.159243135000000, 0.707793100000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.715279835000000, 0.159243135000000, 0.707793100000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.215279835000000, 0.659243135000000, 0.707793100000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.715279835000000, 0.659243135000000, 0.707793100000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.160700475000000, 0.460231555000000, 0.438150750000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.660700475000000, 0.460231555000000, 0.438150750000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.160700475000000, 0.960231555000000, 0.438150750000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.660700475000000, 0.960231555000000, 0.438150750000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.210231555000000, 0.089299525000000, 0.061849250000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.710231555000000, 0.089299525000000, 0.061849250000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.210231555000000, 0.589299525000000, 0.061849250000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.710231555000000, 0.589299525000000, 0.061849250000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 85 coordinates: [ 0.409243135000000, 0.034720165000000, 0.792206900000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 86 coordinates: [ 0.909243135000000, 0.034720165000000, 0.792206900000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 87 coordinates: [ 0.409243135000000, 0.534720165000000, 0.792206900000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 88 coordinates: [ 0.909243135000000, 0.534720165000000, 0.792206900000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 89 coordinates: [ 0.339299525000000, 0.039768445000000, 0.438150750000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 90 coordinates: [ 0.839299525000000, 0.039768445000000, 0.438150750000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 91 coordinates: [ 0.339299525000000, 0.539768445000000, 0.438150750000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 92 coordinates: [ 0.839299525000000, 0.539768445000000, 0.438150750000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 93 coordinates: [ 0.039768445000000, 0.160700475000000, 0.561849250000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 94 coordinates: [ 0.539768445000000, 0.160700475000000, 0.561849250000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 95 coordinates: [ 0.039768445000000, 0.660700475000000, 0.561849250000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 96 coordinates: [ 0.539768445000000, 0.660700475000000, 0.561849250000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 97 coordinates: [ 0.340756865000000, 0.215279835000000, 0.292206900000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 98 coordinates: [ 0.840756865000000, 0.215279835000000, 0.292206900000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 99 coordinates: [ 0.340756865000000, 0.715279835000000, 0.292206900000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 100 coordinates: [ 0.840756865000000, 0.715279835000000, 0.292206900000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 101 coordinates: [ 0.034720165000000, 0.090756865000000, 0.207793100000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 102 coordinates: [ 0.534720165000000, 0.090756865000000, 0.207793100000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 103 coordinates: [ 0.034720165000000, 0.590756865000000, 0.207793100000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 104 coordinates: [ 0.534720165000000, 0.590756865000000, 0.207793100000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 105 coordinates: [ 0.465279835000000, 0.409243135000000, 0.207793100000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 106 coordinates: [ 0.965279835000000, 0.409243135000000, 0.207793100000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 107 coordinates: [ 0.465279835000000, 0.909243135000000, 0.207793100000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 108 coordinates: [ 0.965279835000000, 0.909243135000000, 0.207793100000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 109 coordinates: [ 0.410700475000000, 0.210231555000000, 0.938150750000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 110 coordinates: [ 0.910700475000000, 0.210231555000000, 0.938150750000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 111 coordinates: [ 0.410700475000000, 0.710231555000000, 0.938150750000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 112 coordinates: [ 0.910700475000000, 0.710231555000000, 0.938150750000000 ] mass: 78.960000 reduced_to: 77born_effective_charge:- # 1 (Ag) - 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