# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ce5a927-8a0b-413a-85d8-626c33750270/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 SrCu2GeSe4 / Ama2 (40) / materials id 16179](https://mdr.nims.go.jp/datasets/78a968fe-35af-441d-a481-76fc93b4704e) ## 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: "Ama2" number: 40 Hall_symbol: "A 2 -2a"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.711336690000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.307955705000000, 3.241993880000000 ] # b - [ 0.000000000000000, -5.307955705000000, 3.241993880000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.629749030000000, 0.188857750000000, 0.629839830000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.370250970000000, 0.629839830000000, 0.188857750000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.129749030000000, 0.629839830000000, 0.188857750000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.870250970000000, 0.188857750000000, 0.629839830000000 ] mass: 63.546000 - symbol: Ge # 5 coordinates: [ 0.750000000000000, 0.560780420000000, 0.265087480000000 ] mass: 72.640000 - symbol: Ge # 6 coordinates: [ 0.250000000000000, 0.265087480000000, 0.560780420000000 ] mass: 72.640000 - symbol: Se # 7 coordinates: [ 0.750000000000000, 0.193312070000000, 0.300600270000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.250000000000000, 0.300600270000000, 0.193312070000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.575687590000000, 0.522193690000000, 0.007972870000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.424312410000000, 0.007972870000000, 0.522193690000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.924312410000000, 0.522193690000000, 0.007972870000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.075687590000000, 0.007972870000000, 0.522193690000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.250000000000000, 0.671312490000000, 0.873735910000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.750000000000000, 0.873735910000000, 0.671312490000000 ] mass: 78.960000 - symbol: Sr # 15 coordinates: [ 0.500000000000000, 0.015421550000000, 0.015421550000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.000000000000000, 0.015421550000000, 0.015421550000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.093359029684277, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.094198223909255, 0.154226077687722 ] # b* - [ 0.000000000000000, -0.094198223909255, 0.154226077687722 ] # c*unit_cell: lattice: - [ 10.711336690000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.615911410000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.483987760000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.629749030000000, 0.779508960000000, 0.409348790000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.370250970000000, 0.220491040000000, 0.409348790000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.129749030000000, 0.220491040000000, 0.409348790000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.870250970000000, 0.779508960000000, 0.409348790000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.629749030000000, 0.279508960000000, 0.909348790000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.370250970000000, 0.720491040000000, 0.909348790000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 7 coordinates: [ 0.129749030000000, 0.720491040000000, 0.909348790000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 8 coordinates: [ 0.870250970000000, 0.279508960000000, 0.909348790000000 ] mass: 63.546000 reduced_to: 4 - symbol: Ge # 9 coordinates: [ 0.750000000000000, 0.147846470000000, 0.412933950000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.250000000000000, 0.852153530000000, 0.412933950000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 11 coordinates: [ 0.750000000000000, 0.647846470000000, 0.912933950000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 12 coordinates: [ 0.250000000000000, 0.352153530000000, 0.912933950000000 ] mass: 72.640000 reduced_to: 10 - symbol: Se # 13 coordinates: [ 0.750000000000000, 0.946355900000000, 0.246956170000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.250000000000000, 0.053644100000000, 0.246956170000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.575687590000000, 0.257110410000000, 0.265083280000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.424312410000000, 0.742889590000000, 0.265083280000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.924312410000000, 0.257110410000000, 0.265083280000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.075687590000000, 0.742889590000000, 0.265083280000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.250000000000000, 0.898788290000000, 0.772524200000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.750000000000000, 0.101211710000000, 0.772524200000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.750000000000000, 0.446355900000000, 0.746956170000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 22 coordinates: [ 0.250000000000000, 0.553644100000000, 0.746956170000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 23 coordinates: [ 0.575687590000000, 0.757110410000000, 0.765083280000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 24 coordinates: [ 0.424312410000000, 0.242889590000000, 0.765083280000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 25 coordinates: [ 0.924312410000000, 0.757110410000000, 0.765083280000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 26 coordinates: [ 0.075687590000000, 0.242889590000000, 0.765083280000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 27 coordinates: [ 0.250000000000000, 0.398788290000000, 0.272524200000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 28 coordinates: [ 0.750000000000000, 0.601211710000000, 0.272524200000000 ] mass: 78.960000 reduced_to: 20 - symbol: Sr # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.015421550000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.015421550000000 ] mass: 87.620000 reduced_to: 30 - symbol: Sr # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.515421550000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.515421550000000 ] mass: 87.620000 reduced_to: 30supercell: lattice: - [ 10.711336690000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 21.231822820000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.967975520000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.629749030000000, 0.389754480000000, 0.204674395000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.629749030000000, 0.889754480000000, 0.204674395000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.629749030000000, 0.389754480000000, 0.704674395000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.629749030000000, 0.889754480000000, 0.704674395000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.370250970000000, 0.110245520000000, 0.204674395000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.370250970000000, 0.610245520000000, 0.204674395000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 7 coordinates: [ 0.370250970000000, 0.110245520000000, 0.704674395000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.370250970000000, 0.610245520000000, 0.704674395000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 9 coordinates: [ 0.129749030000000, 0.110245520000000, 0.204674395000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.129749030000000, 0.610245520000000, 0.204674395000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.129749030000000, 0.110245520000000, 0.704674395000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.129749030000000, 0.610245520000000, 0.704674395000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.870250970000000, 0.389754480000000, 0.204674395000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.870250970000000, 0.889754480000000, 0.204674395000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.870250970000000, 0.389754480000000, 0.704674395000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.870250970000000, 0.889754480000000, 0.704674395000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 17 coordinates: [ 0.629749030000000, 0.139754480000000, 0.454674395000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 18 coordinates: [ 0.629749030000000, 0.639754480000000, 0.454674395000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 19 coordinates: [ 0.629749030000000, 0.139754480000000, 0.954674395000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 20 coordinates: [ 0.629749030000000, 0.639754480000000, 0.954674395000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 21 coordinates: [ 0.370250970000000, 0.360245520000000, 0.454674395000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 22 coordinates: [ 0.370250970000000, 0.860245520000000, 0.454674395000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 23 coordinates: [ 0.370250970000000, 0.360245520000000, 0.954674395000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 24 coordinates: [ 0.370250970000000, 0.860245520000000, 0.954674395000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 25 coordinates: [ 0.129749030000000, 0.360245520000000, 0.454674395000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 26 coordinates: [ 0.129749030000000, 0.860245520000000, 0.454674395000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 27 coordinates: [ 0.129749030000000, 0.360245520000000, 0.954674395000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 28 coordinates: [ 0.129749030000000, 0.860245520000000, 0.954674395000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 29 coordinates: [ 0.870250970000000, 0.139754480000000, 0.454674395000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 30 coordinates: [ 0.870250970000000, 0.639754480000000, 0.454674395000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 31 coordinates: [ 0.870250970000000, 0.139754480000000, 0.954674395000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 32 coordinates: [ 0.870250970000000, 0.639754480000000, 0.954674395000000 ] mass: 63.546000 reduced_to: 13 - symbol: Ge # 33 coordinates: [ 0.750000000000000, 0.073923235000000, 0.206466975000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 34 coordinates: [ 0.750000000000000, 0.573923235000000, 0.206466975000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 35 coordinates: [ 0.750000000000000, 0.073923235000000, 0.706466975000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 36 coordinates: [ 0.750000000000000, 0.573923235000000, 0.706466975000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 37 coordinates: [ 0.250000000000000, 0.426076765000000, 0.206466975000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 38 coordinates: [ 0.250000000000000, 0.926076765000000, 0.206466975000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 39 coordinates: [ 0.250000000000000, 0.426076765000000, 0.706466975000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 40 coordinates: [ 0.250000000000000, 0.926076765000000, 0.706466975000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 41 coordinates: [ 0.750000000000000, 0.323923235000000, 0.456466975000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 42 coordinates: [ 0.750000000000000, 0.823923235000000, 0.456466975000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 43 coordinates: [ 0.750000000000000, 0.323923235000000, 0.956466975000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 44 coordinates: [ 0.750000000000000, 0.823923235000000, 0.956466975000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 45 coordinates: [ 0.250000000000000, 0.176076765000000, 0.456466975000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 46 coordinates: [ 0.250000000000000, 0.676076765000000, 0.456466975000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 47 coordinates: [ 0.250000000000000, 0.176076765000000, 0.956466975000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 48 coordinates: [ 0.250000000000000, 0.676076765000000, 0.956466975000000 ] mass: 72.640000 reduced_to: 37 - symbol: Se # 49 coordinates: [ 0.750000000000000, 0.473177950000000, 0.123478085000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.750000000000000, 0.973177950000000, 0.123478085000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.750000000000000, 0.473177950000000, 0.623478085000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.750000000000000, 0.973177950000000, 0.623478085000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.250000000000000, 0.026822050000000, 0.123478085000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.250000000000000, 0.526822050000000, 0.123478085000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.250000000000000, 0.026822050000000, 0.623478085000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.250000000000000, 0.526822050000000, 0.623478085000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.575687590000000, 0.128555205000000, 0.132541640000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.575687590000000, 0.628555205000000, 0.132541640000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.575687590000000, 0.128555205000000, 0.632541640000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.575687590000000, 0.628555205000000, 0.632541640000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.424312410000000, 0.371444795000000, 0.132541640000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.424312410000000, 0.871444795000000, 0.132541640000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.424312410000000, 0.371444795000000, 0.632541640000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.424312410000000, 0.871444795000000, 0.632541640000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.924312410000000, 0.128555205000000, 0.132541640000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.924312410000000, 0.628555205000000, 0.132541640000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.924312410000000, 0.128555205000000, 0.632541640000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.924312410000000, 0.628555205000000, 0.632541640000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.075687590000000, 0.371444795000000, 0.132541640000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.075687590000000, 0.871444795000000, 0.132541640000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.075687590000000, 0.371444795000000, 0.632541640000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.075687590000000, 0.871444795000000, 0.632541640000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.250000000000000, 0.449394145000000, 0.386262100000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.250000000000000, 0.949394145000000, 0.386262100000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.250000000000000, 0.449394145000000, 0.886262100000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.250000000000000, 0.949394145000000, 0.886262100000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.750000000000000, 0.050605855000000, 0.386262100000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.750000000000000, 0.550605855000000, 0.386262100000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.750000000000000, 0.050605855000000, 0.886262100000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.750000000000000, 0.550605855000000, 0.886262100000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.750000000000000, 0.223177950000000, 0.373478085000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.750000000000000, 0.723177950000000, 0.373478085000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.750000000000000, 0.223177950000000, 0.873478085000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.750000000000000, 0.723177950000000, 0.873478085000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 85 coordinates: [ 0.250000000000000, 0.276822050000000, 0.373478085000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 86 coordinates: [ 0.250000000000000, 0.776822050000000, 0.373478085000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 87 coordinates: [ 0.250000000000000, 0.276822050000000, 0.873478085000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 88 coordinates: [ 0.250000000000000, 0.776822050000000, 0.873478085000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 89 coordinates: [ 0.575687590000000, 0.378555205000000, 0.382541640000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 90 coordinates: [ 0.575687590000000, 0.878555205000000, 0.382541640000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 91 coordinates: [ 0.575687590000000, 0.378555205000000, 0.882541640000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 92 coordinates: [ 0.575687590000000, 0.878555205000000, 0.882541640000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 93 coordinates: [ 0.424312410000000, 0.121444795000000, 0.382541640000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 94 coordinates: [ 0.424312410000000, 0.621444795000000, 0.382541640000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 95 coordinates: [ 0.424312410000000, 0.121444795000000, 0.882541640000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 96 coordinates: [ 0.424312410000000, 0.621444795000000, 0.882541640000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 97 coordinates: [ 0.924312410000000, 0.378555205000000, 0.382541640000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 98 coordinates: [ 0.924312410000000, 0.878555205000000, 0.382541640000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 99 coordinates: [ 0.924312410000000, 0.378555205000000, 0.882541640000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 100 coordinates: [ 0.924312410000000, 0.878555205000000, 0.882541640000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 101 coordinates: [ 0.075687590000000, 0.121444795000000, 0.382541640000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 102 coordinates: [ 0.075687590000000, 0.621444795000000, 0.382541640000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 103 coordinates: [ 0.075687590000000, 0.121444795000000, 0.882541640000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 104 coordinates: [ 0.075687590000000, 0.621444795000000, 0.882541640000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 105 coordinates: [ 0.250000000000000, 0.199394145000000, 0.136262100000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 106 coordinates: [ 0.250000000000000, 0.699394145000000, 0.136262100000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 107 coordinates: [ 0.250000000000000, 0.199394145000000, 0.636262100000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 108 coordinates: [ 0.250000000000000, 0.699394145000000, 0.636262100000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 109 coordinates: [ 0.750000000000000, 0.300605855000000, 0.136262100000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 110 coordinates: [ 0.750000000000000, 0.800605855000000, 0.136262100000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 111 coordinates: [ 0.750000000000000, 0.300605855000000, 0.636262100000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 112 coordinates: [ 0.750000000000000, 0.800605855000000, 0.636262100000000 ] mass: 78.960000 reduced_to: 77 - symbol: Sr # 113 coordinates: [ 0.500000000000000, 0.000000000000000, 0.007710775000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 114 coordinates: [ 0.500000000000000, 0.500000000000000, 0.007710775000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 115 coordinates: [ 0.500000000000000, 0.000000000000000, 0.507710775000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.507710775000000 ] mass: 87.620000 reduced_to: 113 - 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