# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f743b534-c6a9-482b-a0f6-6e2e2acd9af8/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 DyCuPbSe3 / Pnma (62) / materials id 601257](https://mdr.nims.go.jp/datasets/763a57c4-4063-4803-bd5e-6d93d70f7a56) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.442255780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.997222260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.373673760000001 ] # c points: - symbol: Dy # 1 coordinates: [ 0.018747160000000, 0.250000000000000, 0.756491420000000 ] mass: 162.500000 - symbol: Dy # 2 coordinates: [ 0.481252840000000, 0.750000000000000, 0.256491420000000 ] mass: 162.500000 - symbol: Dy # 3 coordinates: [ 0.981252840000000, 0.750000000000000, 0.243508580000000 ] mass: 162.500000 - symbol: Dy # 4 coordinates: [ 0.518747160000000, 0.250000000000000, 0.743508580000000 ] mass: 162.500000 - symbol: Cu # 5 coordinates: [ 0.237312000000000, 0.250000000000000, 0.279599970000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.762688000000000, 0.750000000000000, 0.720400030000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.262688000000000, 0.750000000000000, 0.779599970000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.737312000000000, 0.250000000000000, 0.220400030000000 ] mass: 63.546000 - symbol: Pb # 9 coordinates: [ 0.724587160000000, 0.750000000000000, 0.006120530000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.775412840000000, 0.250000000000000, 0.506120530000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.275412840000000, 0.250000000000000, 0.993879470000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.224587160000000, 0.750000000000000, 0.493879470000000 ] mass: 207.200000 - symbol: Se # 13 coordinates: [ 0.734919920000000, 0.750000000000000, 0.329847490000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.047371480000000, 0.250000000000000, 0.387164630000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.452628520000000, 0.750000000000000, 0.887164630000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.234919920000000, 0.750000000000000, 0.170152510000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.584901680000000, 0.750000000000000, 0.604134660000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.415098320000000, 0.250000000000000, 0.395865340000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.952628520000000, 0.750000000000000, 0.612835370000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.915098320000000, 0.250000000000000, 0.104134660000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.547371480000000, 0.250000000000000, 0.112835370000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.765080080000000, 0.250000000000000, 0.829847490000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.265080080000000, 0.250000000000000, 0.670152510000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.084901680000000, 0.750000000000000, 0.895865340000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.095764748639398, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.250173729393772, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.074773769567413 ] # c*unit_cell: lattice: - [ 10.442255780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.997222260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.373673760000001 ] # c points: - symbol: Dy # 1 coordinates: [ 0.018747160000000, 0.250000000000000, 0.756491420000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.481252840000000, 0.750000000000000, 0.256491420000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 3 coordinates: [ 0.981252840000000, 0.750000000000000, 0.243508580000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.518747160000000, 0.250000000000000, 0.743508580000000 ] mass: 162.500000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.237312000000000, 0.250000000000000, 0.279599970000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.762688000000000, 0.750000000000000, 0.720400030000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.262688000000000, 0.750000000000000, 0.779599970000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.737312000000000, 0.250000000000000, 0.220400030000000 ] mass: 63.546000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.724587160000000, 0.750000000000000, 0.006120530000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.775412840000000, 0.250000000000000, 0.506120530000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.275412840000000, 0.250000000000000, 0.993879470000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.224587160000000, 0.750000000000000, 0.493879470000000 ] mass: 207.200000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.734919920000000, 0.750000000000000, 0.329847490000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.047371480000000, 0.250000000000000, 0.387164630000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.452628520000000, 0.750000000000000, 0.887164630000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.234919920000000, 0.750000000000000, 0.170152510000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.584901680000000, 0.750000000000000, 0.604134660000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.415098320000000, 0.250000000000000, 0.395865340000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.952628520000000, 0.750000000000000, 0.612835370000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.915098320000000, 0.250000000000000, 0.104134660000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.547371480000000, 0.250000000000000, 0.112835370000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.765080080000000, 0.250000000000000, 0.829847490000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.265080080000000, 0.250000000000000, 0.670152510000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.084901680000000, 0.750000000000000, 0.895865340000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 20.884511560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.991666779999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.373673760000001 ] # c points: - symbol: Dy # 1 coordinates: [ 0.009373580000000, 0.083333333333333, 0.756491420000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.509373580000000, 0.083333333333333, 0.756491420000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 3 coordinates: [ 0.009373580000000, 0.416666666666667, 0.756491420000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 4 coordinates: [ 0.509373580000000, 0.416666666666667, 0.756491420000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 5 coordinates: [ 0.009373580000000, 0.750000000000000, 0.756491420000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 6 coordinates: [ 0.509373580000000, 0.750000000000000, 0.756491420000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 7 coordinates: [ 0.240626420000000, 0.250000000000000, 0.256491420000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 8 coordinates: [ 0.740626420000000, 0.250000000000000, 0.256491420000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 9 coordinates: [ 0.240626420000000, 0.583333333333333, 0.256491420000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 10 coordinates: [ 0.740626420000000, 0.583333333333333, 0.256491420000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 11 coordinates: [ 0.240626420000000, 0.916666666666667, 0.256491420000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 12 coordinates: [ 0.740626420000000, 0.916666666666667, 0.256491420000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 13 coordinates: [ 0.490626420000000, 0.250000000000000, 0.243508580000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 14 coordinates: [ 0.990626420000000, 0.250000000000000, 0.243508580000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 15 coordinates: [ 0.490626420000000, 0.583333333333333, 0.243508580000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 16 coordinates: [ 0.990626420000000, 0.583333333333333, 0.243508580000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 17 coordinates: [ 0.490626420000000, 0.916666666666667, 0.243508580000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 18 coordinates: [ 0.990626420000000, 0.916666666666667, 0.243508580000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 19 coordinates: [ 0.259373580000000, 0.083333333333333, 0.743508580000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 20 coordinates: [ 0.759373580000000, 0.083333333333333, 0.743508580000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 21 coordinates: [ 0.259373580000000, 0.416666666666667, 0.743508580000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 22 coordinates: [ 0.759373580000000, 0.416666666666667, 0.743508580000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 23 coordinates: [ 0.259373580000000, 0.750000000000000, 0.743508580000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 24 coordinates: [ 0.759373580000000, 0.750000000000000, 0.743508580000000 ] mass: 162.500000 reduced_to: 19 - symbol: Cu # 25 coordinates: [ 0.118656000000000, 0.083333333333333, 0.279599970000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.618656000000000, 0.083333333333333, 0.279599970000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.118656000000000, 0.416666666666667, 0.279599970000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.618656000000000, 0.416666666666667, 0.279599970000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.118656000000000, 0.750000000000000, 0.279599970000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.618656000000000, 0.750000000000000, 0.279599970000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.381344000000000, 0.250000000000000, 0.720400030000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.881344000000000, 0.250000000000000, 0.720400030000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.381344000000000, 0.583333333333333, 0.720400030000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 34 coordinates: [ 0.881344000000000, 0.583333333333333, 0.720400030000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 35 coordinates: [ 0.381344000000000, 0.916666666666667, 0.720400030000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 36 coordinates: [ 0.881344000000000, 0.916666666666667, 0.720400030000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 37 coordinates: [ 0.131344000000000, 0.250000000000000, 0.779599970000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.631344000000000, 0.250000000000000, 0.779599970000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.131344000000000, 0.583333333333333, 0.779599970000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.631344000000000, 0.583333333333333, 0.779599970000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.131344000000000, 0.916666666666667, 0.779599970000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 42 coordinates: [ 0.631344000000000, 0.916666666666667, 0.779599970000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 43 coordinates: [ 0.368656000000000, 0.083333333333333, 0.220400030000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.868656000000000, 0.083333333333333, 0.220400030000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 45 coordinates: [ 0.368656000000000, 0.416666666666667, 0.220400030000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 46 coordinates: [ 0.868656000000000, 0.416666666666667, 0.220400030000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 47 coordinates: [ 0.368656000000000, 0.750000000000000, 0.220400030000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 48 coordinates: [ 0.868656000000000, 0.750000000000000, 0.220400030000000 ] mass: 63.546000 reduced_to: 43 - symbol: Pb # 49 coordinates: [ 0.362293580000000, 0.250000000000000, 0.006120530000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 50 coordinates: [ 0.862293580000000, 0.250000000000000, 0.006120530000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 51 coordinates: [ 0.362293580000000, 0.583333333333333, 0.006120530000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 52 coordinates: [ 0.862293580000000, 0.583333333333333, 0.006120530000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 53 coordinates: [ 0.362293580000000, 0.916666666666667, 0.006120530000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 54 coordinates: [ 0.862293580000000, 0.916666666666667, 0.006120530000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 55 coordinates: [ 0.387706420000000, 0.083333333333333, 0.506120530000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 56 coordinates: [ 0.887706420000000, 0.083333333333333, 0.506120530000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 57 coordinates: [ 0.387706420000000, 0.416666666666667, 0.506120530000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 58 coordinates: [ 0.887706420000000, 0.416666666666667, 0.506120530000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 59 coordinates: [ 0.387706420000000, 0.750000000000000, 0.506120530000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 60 coordinates: [ 0.887706420000000, 0.750000000000000, 0.506120530000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 61 coordinates: [ 0.137706420000000, 0.083333333333333, 0.993879470000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 62 coordinates: [ 0.637706420000000, 0.083333333333333, 0.993879470000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 63 coordinates: [ 0.137706420000000, 0.416666666666667, 0.993879470000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 64 coordinates: [ 0.637706420000000, 0.416666666666667, 0.993879470000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 65 coordinates: [ 0.137706420000000, 0.750000000000000, 0.993879470000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 66 coordinates: [ 0.637706420000000, 0.750000000000000, 0.993879470000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 67 coordinates: [ 0.112293580000000, 0.250000000000000, 0.493879470000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 68 coordinates: [ 0.612293580000000, 0.250000000000000, 0.493879470000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 69 coordinates: [ 0.112293580000000, 0.583333333333333, 0.493879470000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 70 coordinates: [ 0.612293580000000, 0.583333333333333, 0.493879470000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 71 coordinates: [ 0.112293580000000, 0.916666666666667, 0.493879470000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 72 coordinates: [ 0.612293580000000, 0.916666666666667, 0.493879470000000 ] mass: 207.200000 reduced_to: 67 - symbol: Se # 73 coordinates: [ 0.367459960000000, 0.250000000000000, 0.329847490000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.867459960000000, 0.250000000000000, 0.329847490000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.367459960000000, 0.583333333333333, 0.329847490000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.867459960000000, 0.583333333333333, 0.329847490000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.367459960000000, 0.916666666666667, 0.329847490000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.867459960000000, 0.916666666666667, 0.329847490000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.023685740000000, 0.083333333333333, 0.387164630000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.523685740000000, 0.083333333333333, 0.387164630000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.023685740000000, 0.416666666666667, 0.387164630000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.523685740000000, 0.416666666666667, 0.387164630000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 83 coordinates: [ 0.023685740000000, 0.750000000000000, 0.387164630000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 84 coordinates: [ 0.523685740000000, 0.750000000000000, 0.387164630000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 85 coordinates: [ 0.226314260000000, 0.250000000000000, 0.887164630000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.726314260000000, 0.250000000000000, 0.887164630000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.226314260000000, 0.583333333333333, 0.887164630000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.726314260000000, 0.583333333333333, 0.887164630000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.226314260000000, 0.916666666666667, 0.887164630000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 90 coordinates: [ 0.726314260000000, 0.916666666666667, 0.887164630000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 91 coordinates: [ 0.117459960000000, 0.250000000000000, 0.170152510000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.617459960000000, 0.250000000000000, 0.170152510000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.117459960000000, 0.583333333333333, 0.170152510000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.617459960000000, 0.583333333333333, 0.170152510000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.117459960000000, 0.916666666666667, 0.170152510000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.617459960000000, 0.916666666666667, 0.170152510000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 97 coordinates: [ 0.292450840000000, 0.250000000000000, 0.604134660000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.792450840000000, 0.250000000000000, 0.604134660000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.292450840000000, 0.583333333333333, 0.604134660000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.792450840000000, 0.583333333333333, 0.604134660000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.292450840000000, 0.916666666666667, 0.604134660000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.792450840000000, 0.916666666666667, 0.604134660000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.207549160000000, 0.083333333333333, 0.395865340000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 104 coordinates: [ 0.707549160000000, 0.083333333333333, 0.395865340000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 105 coordinates: [ 0.207549160000000, 0.416666666666667, 0.395865340000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 106 coordinates: [ 0.707549160000000, 0.416666666666667, 0.395865340000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 107 coordinates: [ 0.207549160000000, 0.750000000000000, 0.395865340000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 108 coordinates: [ 0.707549160000000, 0.750000000000000, 0.395865340000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 109 coordinates: [ 0.476314260000000, 0.250000000000000, 0.612835370000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.976314260000000, 0.250000000000000, 0.612835370000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.476314260000000, 0.583333333333333, 0.612835370000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.976314260000000, 0.583333333333333, 0.612835370000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.476314260000000, 0.916666666666667, 0.612835370000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 114 coordinates: [ 0.976314260000000, 0.916666666666667, 0.612835370000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 115 coordinates: [ 0.457549160000000, 0.083333333333333, 0.104134660000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 116 coordinates: [ 0.957549160000000, 0.083333333333333, 0.104134660000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 117 coordinates: [ 0.457549160000000, 0.416666666666667, 0.104134660000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 118 coordinates: [ 0.957549160000000, 0.416666666666667, 0.104134660000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 119 coordinates: [ 0.457549160000000, 0.750000000000000, 0.104134660000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 120 coordinates: [ 0.957549160000000, 0.750000000000000, 0.104134660000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 121 coordinates: [ 0.273685740000000, 0.083333333333333, 0.112835370000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 122 coordinates: [ 0.773685740000000, 0.083333333333333, 0.112835370000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 123 coordinates: [ 0.273685740000000, 0.416666666666667, 0.112835370000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 124 coordinates: [ 0.773685740000000, 0.416666666666667, 0.112835370000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 125 coordinates: [ 0.273685740000000, 0.750000000000000, 0.112835370000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 126 coordinates: [ 0.773685740000000, 0.750000000000000, 0.112835370000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 127 coordinates: [ 0.382540040000000, 0.083333333333333, 0.829847490000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 128 coordinates: [ 0.882540040000000, 0.083333333333333, 0.829847490000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 129 coordinates: [ 0.382540040000000, 0.416666666666667, 0.829847490000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 130 coordinates: [ 0.882540040000000, 0.416666666666667, 0.829847490000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 131 coordinates: [ 0.382540040000000, 0.750000000000000, 0.829847490000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 132 coordinates: [ 0.882540040000000, 0.750000000000000, 0.829847490000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 133 coordinates: [ 0.132540040000000, 0.083333333333333, 0.670152510000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 134 coordinates: [ 0.632540040000000, 0.083333333333333, 0.670152510000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 135 coordinates: [ 0.132540040000000, 0.416666666666667, 0.670152510000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 136 coordinates: [ 0.632540040000000, 0.416666666666667, 0.670152510000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 137 coordinates: [ 0.132540040000000, 0.750000000000000, 0.670152510000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 138 coordinates: [ 0.632540040000000, 0.750000000000000, 0.670152510000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 139 coordinates: [ 0.042450840000000, 0.250000000000000, 0.895865340000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 140 coordinates: [ 0.542450840000000, 0.250000000000000, 0.895865340000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 141 coordinates: [ 0.042450840000000, 0.583333333333333, 0.895865340000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 142 coordinates: [ 0.542450840000000, 0.583333333333333, 0.895865340000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 143 coordinates: [ 0.042450840000000, 0.916666666666667, 0.895865340000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 144 coordinates: [ 0.542450840000000, 0.916666666666667, 0.895865340000000 ] mass: 78.960000 reduced_to: 139born_effective_charge:- # 1 (Dy) - [ 5.041852280000000, 0.000000000000000, 1.044358750000000 ] - [ 0.000000000000000, 4.534011840000000, 0.000000000000000 ] - 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[ 0.323953130000000, 0.000000000000000, 0.212322430000000 ] - [ 0.000000000000000, 0.903821610000000, 0.000000000000000 ] - [ 0.162914480000000, 0.000000000000000, 0.799832940000000 ]- # 8 (Cu) - [ 0.323953130000000, 0.000000000000000, 0.212322430000000 ] - [ 0.000000000000000, 0.903821610000000, 0.000000000000000 ] - [ 0.162914480000000, 0.000000000000000, 0.799832940000000 ]- # 9 (Pb) - [ 3.927904490000000, 0.000000000000000, 0.033473740000000 ] - [ 0.000000000000000, 5.040120790000000, 0.000000000000000 ] - [ 0.435425170000000, 0.000000000000000, 4.641681530000000 ]- # 10 (Pb) - [ 3.927904490000000, 0.000000000000000, -0.033473740000000 ] - [ 0.000000000000000, 5.040120790000000, 0.000000000000000 ] - [ -0.435425170000000, 0.000000000000000, 4.641681530000000 ]- # 11 (Pb) - [ 3.927904490000000, 0.000000000000000, 0.033473740000000 ] - [ 0.000000000000000, 5.040120790000000, 0.000000000000000 ] - [ 0.435425170000000, 0.000000000000000, 4.641681530000000 ]- # 12 (Pb) - [ 3.927904490000000, 0.000000000000000, -0.033473740000000 ] - [ 0.000000000000000, 5.040120790000000, 0.000000000000000 ] - [ -0.435425170000000, 0.000000000000000, 4.641681530000000 ]- # 13 (Se) - [ -3.735805690000000, 0.000000000000000, -0.485572250000000 ] - [ 0.000000000000000, -2.771424880000000, 0.000000000000000 ] - [ -0.237450140000000, 0.000000000000000, -2.806707800000000 ]- # 14 (Se) - [ -3.020536470000000, 0.000000000000000, -0.692079580000000 ] - [ 0.000000000000000, -3.853567210000000, 0.000000000000000 ] - [ -0.104355520000000, 0.000000000000000, -3.155210720000000 ]- # 15 (Se) - [ -3.020536470000000, 0.000000000000000, 0.692079580000000 ] - [ 0.000000000000000, -3.853567210000000, 0.000000000000000 ] - [ 0.104355520000000, 0.000000000000000, -3.155210720000000 ]- # 16 (Se) - [ -3.735805690000000, 0.000000000000000, 0.485572250000000 ] - [ 0.000000000000000, -2.771424880000000, 0.000000000000000 ] - [ 0.237450140000000, 0.000000000000000, -2.806707800000000 ]- # 17 (Se) - [ -2.537367740000000, 0.000000000000000, 1.419016850000000 ] - [ 0.000000000000000, -3.852962140000000, 0.000000000000000 ] - [ 0.751576030000000, 0.000000000000000, -2.811159310000000 ]- # 18 (Se) - [ -2.537367740000000, 0.000000000000000, 1.419016850000000 ] - [ 0.000000000000000, -3.852962140000000, 0.000000000000000 ] - [ 0.751576030000000, 0.000000000000000, -2.811159310000000 ]- # 19 (Se) - [ -3.020536470000000, 0.000000000000000, -0.692079580000000 ] - [ 0.000000000000000, -3.853567210000000, 0.000000000000000 ] - [ -0.104355520000000, 0.000000000000000, -3.155210720000000 ]- # 20 (Se) - [ -2.537367740000000, 0.000000000000000, -1.419016850000000 ] - [ 0.000000000000000, -3.852962140000000, 0.000000000000000 ] - [ -0.751576030000000, 0.000000000000000, -2.811159310000000 ]- # 21 (Se) - [ -3.020536470000000, 0.000000000000000, 0.692079580000000 ] - [ 0.000000000000000, -3.853567210000000, 0.000000000000000 ] - [ 0.104355520000000, 0.000000000000000, -3.155210720000000 ]- # 22 (Se) - [ -3.735805690000000, 0.000000000000000, 0.485572250000000 ] - 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