# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/07b8aa9b-1b83-4a41-87f2-d2f521d01a55/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 DyCuS2 / P2_12_12_1 (19) / materials id 554120](https://mdr.nims.go.jp/datasets/b7c76783-008e-4e09-b3d7-bf89dfe82ed2) ## 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: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.890238770000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.157659800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.246103430000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.749846320000000, 0.253687580000000, 0.867527040000000 ] mass: 162.500000 - symbol: Dy # 2 coordinates: [ 0.750153680000000, 0.746312420000000, 0.367527040000000 ] mass: 162.500000 - symbol: Dy # 3 coordinates: [ 0.250153680000000, 0.753687580000000, 0.632472960000000 ] mass: 162.500000 - symbol: Dy # 4 coordinates: [ 0.249846320000000, 0.246312420000000, 0.132472960000000 ] mass: 162.500000 - symbol: Cu # 5 coordinates: [ 0.749774300000000, 0.880447040000000, 0.041221470000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.750225700000000, 0.119552960000000, 0.541221470000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.250225700000000, 0.380447040000000, 0.458778530000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.249774300000000, 0.619552960000000, 0.958778530000000 ] mass: 63.546000 - symbol: S # 9 coordinates: [ 0.250181480000000, 0.999957410000000, 0.458129360000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.749818520000000, 0.499957410000000, 0.041870640000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.249818520000000, 0.000042590000000, 0.958129360000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.249857470000000, 0.497784470000000, 0.796734990000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.750181480000000, 0.500042590000000, 0.541870640000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.250142530000000, 0.502215530000000, 0.296734990000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.750142530000000, 0.997784470000000, 0.703265010000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.749857470000000, 0.002215530000000, 0.203265010000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.257053630669564, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.162399358275688, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.075493899416124 ] # c*unit_cell: lattice: - [ 3.890238770000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.157659800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.246103430000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.749846320000000, 0.253687580000000, 0.867527040000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.750153680000000, 0.746312420000000, 0.367527040000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 3 coordinates: [ 0.250153680000000, 0.753687580000000, 0.632472960000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.249846320000000, 0.246312420000000, 0.132472960000000 ] mass: 162.500000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.749774300000000, 0.880447040000000, 0.041221470000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.750225700000000, 0.119552960000000, 0.541221470000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.250225700000000, 0.380447040000000, 0.458778530000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.249774300000000, 0.619552960000000, 0.958778530000000 ] mass: 63.546000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.250181480000000, 0.999957410000000, 0.458129360000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.749818520000000, 0.499957410000000, 0.041870640000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.249818520000000, 0.000042590000000, 0.958129360000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.249857470000000, 0.497784470000000, 0.796734990000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.750181480000000, 0.500042590000000, 0.541870640000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.250142530000000, 0.502215530000000, 0.296734990000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.750142530000000, 0.997784470000000, 0.703265010000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.749857470000000, 0.002215530000000, 0.203265010000000 ] mass: 32.065000 reduced_to: 16supercell: lattice: - [ 15.560955079999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.315319600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.246103430000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.187461580000000, 0.126843790000000, 0.867527040000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.437461580000000, 0.126843790000000, 0.867527040000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 3 coordinates: [ 0.687461580000000, 0.126843790000000, 0.867527040000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 4 coordinates: [ 0.937461580000000, 0.126843790000000, 0.867527040000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 5 coordinates: [ 0.187461580000000, 0.626843790000000, 0.867527040000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 6 coordinates: [ 0.437461580000000, 0.626843790000000, 0.867527040000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 7 coordinates: [ 0.687461580000000, 0.626843790000000, 0.867527040000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 8 coordinates: [ 0.937461580000000, 0.626843790000000, 0.867527040000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 9 coordinates: [ 0.187538420000000, 0.373156210000000, 0.367527040000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 10 coordinates: [ 0.437538420000000, 0.373156210000000, 0.367527040000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 11 coordinates: [ 0.687538420000000, 0.373156210000000, 0.367527040000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 12 coordinates: [ 0.937538420000000, 0.373156210000000, 0.367527040000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 13 coordinates: [ 0.187538420000000, 0.873156210000000, 0.367527040000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 14 coordinates: [ 0.437538420000000, 0.873156210000000, 0.367527040000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 15 coordinates: [ 0.687538420000000, 0.873156210000000, 0.367527040000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 16 coordinates: [ 0.937538420000000, 0.873156210000000, 0.367527040000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 17 coordinates: [ 0.062538420000000, 0.376843790000000, 0.632472960000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 18 coordinates: [ 0.312538420000000, 0.376843790000000, 0.632472960000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 19 coordinates: [ 0.562538420000000, 0.376843790000000, 0.632472960000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 20 coordinates: [ 0.812538420000000, 0.376843790000000, 0.632472960000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 21 coordinates: [ 0.062538420000000, 0.876843790000000, 0.632472960000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 22 coordinates: [ 0.312538420000000, 0.876843790000000, 0.632472960000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 23 coordinates: [ 0.562538420000000, 0.876843790000000, 0.632472960000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 24 coordinates: [ 0.812538420000000, 0.876843790000000, 0.632472960000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 25 coordinates: [ 0.062461580000000, 0.123156210000000, 0.132472960000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 26 coordinates: [ 0.312461580000000, 0.123156210000000, 0.132472960000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 27 coordinates: [ 0.562461580000000, 0.123156210000000, 0.132472960000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 28 coordinates: [ 0.812461580000000, 0.123156210000000, 0.132472960000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 29 coordinates: [ 0.062461580000000, 0.623156210000000, 0.132472960000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 30 coordinates: [ 0.312461580000000, 0.623156210000000, 0.132472960000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 31 coordinates: [ 0.562461580000000, 0.623156210000000, 0.132472960000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 32 coordinates: [ 0.812461580000000, 0.623156210000000, 0.132472960000000 ] mass: 162.500000 reduced_to: 25 - symbol: Cu # 33 coordinates: [ 0.187443575000000, 0.440223520000000, 0.041221470000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.437443575000000, 0.440223520000000, 0.041221470000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.687443575000000, 0.440223520000000, 0.041221470000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.937443575000000, 0.440223520000000, 0.041221470000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.187443575000000, 0.940223520000000, 0.041221470000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 38 coordinates: [ 0.437443575000000, 0.940223520000000, 0.041221470000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 39 coordinates: [ 0.687443575000000, 0.940223520000000, 0.041221470000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 40 coordinates: [ 0.937443575000000, 0.940223520000000, 0.041221470000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 41 coordinates: [ 0.187556425000000, 0.059776480000000, 0.541221470000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.437556425000000, 0.059776480000000, 0.541221470000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.687556425000000, 0.059776480000000, 0.541221470000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.937556425000000, 0.059776480000000, 0.541221470000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.187556425000000, 0.559776480000000, 0.541221470000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 46 coordinates: [ 0.437556425000000, 0.559776480000000, 0.541221470000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 47 coordinates: [ 0.687556425000000, 0.559776480000000, 0.541221470000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 48 coordinates: [ 0.937556425000000, 0.559776480000000, 0.541221470000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 49 coordinates: [ 0.062556425000000, 0.190223520000000, 0.458778530000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.312556425000000, 0.190223520000000, 0.458778530000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.562556425000000, 0.190223520000000, 0.458778530000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.812556425000000, 0.190223520000000, 0.458778530000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.062556425000000, 0.690223520000000, 0.458778530000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 54 coordinates: [ 0.312556425000000, 0.690223520000000, 0.458778530000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 55 coordinates: [ 0.562556425000000, 0.690223520000000, 0.458778530000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 56 coordinates: [ 0.812556425000000, 0.690223520000000, 0.458778530000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 57 coordinates: [ 0.062443575000000, 0.309776480000000, 0.958778530000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.312443575000000, 0.309776480000000, 0.958778530000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 59 coordinates: [ 0.562443575000000, 0.309776480000000, 0.958778530000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 60 coordinates: [ 0.812443575000000, 0.309776480000000, 0.958778530000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 61 coordinates: [ 0.062443575000000, 0.809776480000000, 0.958778530000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 62 coordinates: [ 0.312443575000000, 0.809776480000000, 0.958778530000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 63 coordinates: [ 0.562443575000000, 0.809776480000000, 0.958778530000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 64 coordinates: [ 0.812443575000000, 0.809776480000000, 0.958778530000000 ] mass: 63.546000 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.062545370000000, 0.499978705000000, 0.458129360000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.312545370000000, 0.499978705000000, 0.458129360000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.562545370000000, 0.499978705000000, 0.458129360000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.812545370000000, 0.499978705000000, 0.458129360000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.062545370000000, 0.999978705000000, 0.458129360000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.312545370000000, 0.999978705000000, 0.458129360000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.562545370000000, 0.999978705000000, 0.458129360000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.812545370000000, 0.999978705000000, 0.458129360000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.187454630000000, 0.249978705000000, 0.041870640000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.437454630000000, 0.249978705000000, 0.041870640000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.687454630000000, 0.249978705000000, 0.041870640000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.937454630000000, 0.249978705000000, 0.041870640000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.187454630000000, 0.749978705000000, 0.041870640000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.437454630000000, 0.749978705000000, 0.041870640000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.687454630000000, 0.749978705000000, 0.041870640000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.937454630000000, 0.749978705000000, 0.041870640000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.062454630000000, 0.000021295000000, 0.958129360000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.312454630000000, 0.000021295000000, 0.958129360000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.562454630000000, 0.000021295000000, 0.958129360000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.812454630000000, 0.000021295000000, 0.958129360000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.062454630000000, 0.500021295000000, 0.958129360000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 86 coordinates: [ 0.312454630000000, 0.500021295000000, 0.958129360000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 87 coordinates: [ 0.562454630000000, 0.500021295000000, 0.958129360000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 88 coordinates: [ 0.812454630000000, 0.500021295000000, 0.958129360000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 89 coordinates: [ 0.062464367500000, 0.248892235000000, 0.796734990000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.312464367500000, 0.248892235000000, 0.796734990000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.562464367500000, 0.248892235000000, 0.796734990000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.812464367500000, 0.248892235000000, 0.796734990000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.062464367500000, 0.748892235000000, 0.796734990000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 94 coordinates: [ 0.312464367500000, 0.748892235000000, 0.796734990000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 95 coordinates: [ 0.562464367500000, 0.748892235000000, 0.796734990000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 96 coordinates: [ 0.812464367500000, 0.748892235000000, 0.796734990000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 97 coordinates: [ 0.187545370000000, 0.250021295000000, 0.541870640000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.437545370000000, 0.250021295000000, 0.541870640000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.687545370000000, 0.250021295000000, 0.541870640000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.937545370000000, 0.250021295000000, 0.541870640000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.187545370000000, 0.750021295000000, 0.541870640000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.437545370000000, 0.750021295000000, 0.541870640000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.687545370000000, 0.750021295000000, 0.541870640000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.937545370000000, 0.750021295000000, 0.541870640000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.062535632500000, 0.251107765000000, 0.296734990000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.312535632500000, 0.251107765000000, 0.296734990000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.562535632500000, 0.251107765000000, 0.296734990000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.812535632500000, 0.251107765000000, 0.296734990000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.062535632500000, 0.751107765000000, 0.296734990000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 110 coordinates: [ 0.312535632500000, 0.751107765000000, 0.296734990000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 111 coordinates: [ 0.562535632500000, 0.751107765000000, 0.296734990000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 112 coordinates: [ 0.812535632500000, 0.751107765000000, 0.296734990000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 113 coordinates: [ 0.187535632500000, 0.498892235000000, 0.703265010000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 114 coordinates: [ 0.437535632500000, 0.498892235000000, 0.703265010000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 115 coordinates: [ 0.687535632500000, 0.498892235000000, 0.703265010000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 116 coordinates: [ 0.937535632500000, 0.498892235000000, 0.703265010000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 117 coordinates: [ 0.187535632500000, 0.998892235000000, 0.703265010000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 118 coordinates: [ 0.437535632500000, 0.998892235000000, 0.703265010000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 119 coordinates: [ 0.687535632500000, 0.998892235000000, 0.703265010000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 120 coordinates: [ 0.937535632500000, 0.998892235000000, 0.703265010000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 121 coordinates: [ 0.187464367500000, 0.001107765000000, 0.203265010000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 122 coordinates: [ 0.437464367500000, 0.001107765000000, 0.203265010000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 123 coordinates: [ 0.687464367500000, 0.001107765000000, 0.203265010000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 124 coordinates: [ 0.937464367500000, 0.001107765000000, 0.203265010000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 125 coordinates: [ 0.187464367500000, 0.501107765000000, 0.203265010000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 126 coordinates: [ 0.437464367500000, 0.501107765000000, 0.203265010000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 127 coordinates: [ 0.687464367500000, 0.501107765000000, 0.203265010000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 128 coordinates: [ 0.937464367500000, 0.501107765000000, 0.203265010000000 ] mass: 32.065000 reduced_to: 121born_effective_charge:- # 1 (Dy) - [ 4.793491200000000, -0.000441020000000, -0.000318070000000 ] - [ -0.000318350000000, 4.009594620000000, 0.412779310000000 ] - [ -0.000563700000000, 0.236464480000000, 4.135563630000000 ]- # 2 (Dy) - [ 4.793491200000000, -0.000441020000000, 0.000318070000000 ] - [ -0.000318350000000, 4.009594620000000, -0.412779310000000 ] - [ 0.000563700000000, -0.236464480000000, 4.135563630000000 ]- # 3 (Dy) - [ 4.793491200000000, 0.000441020000000, -0.000318070000000 ] - [ 0.000318350000000, 4.009594620000000, -0.412779310000000 ] - [ -0.000563700000000, -0.236464480000000, 4.135563630000000 ]- # 4 (Dy) - [ 4.793491200000000, 0.000441020000000, 0.000318070000000 ] - [ 0.000318350000000, 4.009594620000000, 0.412779310000000 ] - [ 0.000563700000000, 0.236464480000000, 4.135563630000000 ]- # 5 (Cu) - [ 0.834702100000000, 0.000095030000000, -0.000078890000000 ] - [ 0.000032200000000, 0.681188960000000, 0.123600230000000 ] - [ -0.000022030000000, 0.050086010000000, 0.487220450000000 ]- # 6 (Cu) - [ 0.834702100000000, 0.000095030000000, 0.000078890000000 ] - [ 0.000032200000000, 0.681188960000000, -0.123600230000000 ] - [ 0.000022030000000, -0.050086010000000, 0.487220450000000 ]- # 7 (Cu) - [ 0.834702100000000, -0.000095030000000, -0.000078890000000 ] - [ -0.000032200000000, 0.681188960000000, -0.123600230000000 ] - [ -0.000022030000000, -0.050086010000000, 0.487220450000000 ]- # 8 (Cu) - [ 0.834702100000000, -0.000095030000000, 0.000078890000000 ] - [ -0.000032200000000, 0.681188960000000, 0.123600230000000 ] - [ 0.000022030000000, 0.050086010000000, 0.487220450000000 ]- # 9 (S) - [ -2.962026520000000, 0.000008180000000, 0.000087780000000 ] - 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