# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8c110368-513b-472d-a194-a0e183967e0a/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 Sc2PbSe4 / Pnma (62) / materials id 542826](https://mdr.nims.go.jp/datasets/93b490be-84c1-46d5-b39d-085618aeca78) ## 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:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.140725020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.879866270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.136161540000000 ] # c points: - symbol: Sc # 1 coordinates: [ 0.553605530000000, 0.750000000000000, 0.388893060000000 ] mass: 44.955912 - symbol: Sc # 2 coordinates: [ 0.446394470000000, 0.250000000000000, 0.611106940000000 ] mass: 44.955912 - symbol: Sc # 3 coordinates: [ 0.053605530000000, 0.750000000000000, 0.111106940000000 ] mass: 44.955912 - symbol: Sc # 4 coordinates: [ 0.946394470000000, 0.250000000000000, 0.888893060000000 ] mass: 44.955912 - symbol: Sc # 5 coordinates: [ 0.583410920000000, 0.750000000000000, 0.908009110000000 ] mass: 44.955912 - symbol: Sc # 6 coordinates: [ 0.416589080000000, 0.250000000000000, 0.091990890000000 ] mass: 44.955912 - symbol: Sc # 7 coordinates: [ 0.083410920000000, 0.750000000000000, 0.591990890000000 ] mass: 44.955912 - symbol: Sc # 8 coordinates: [ 0.916589080000000, 0.250000000000000, 0.408009110000000 ] mass: 44.955912 - symbol: Pb # 9 coordinates: [ 0.243171760000000, 0.750000000000000, 0.321508830000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.756828240000000, 0.250000000000000, 0.678491170000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.743171760000000, 0.750000000000000, 0.178491170000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.256828240000000, 0.250000000000000, 0.821508830000000 ] mass: 207.200000 - symbol: Se # 13 coordinates: [ 0.797375590000000, 0.750000000000000, 0.844075860000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.202624410000000, 0.250000000000000, 0.155924140000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.297375590000000, 0.750000000000000, 0.655924140000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.702624410000000, 0.250000000000000, 0.344075860000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.874788560000000, 0.750000000000000, 0.533772160000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.125211440000000, 0.250000000000000, 0.466227840000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.374788560000000, 0.750000000000000, 0.966227840000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.625211440000000, 0.250000000000000, 0.033772160000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.465076090000000, 0.750000000000000, 0.215013620000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.534923910000000, 0.250000000000000, 0.784986380000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.965076090000000, 0.750000000000000, 0.284986380000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.034923910000000, 0.250000000000000, 0.715013620000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.592480990000000, 0.750000000000000, 0.573020590000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.407519010000000, 0.250000000000000, 0.426979410000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.092480990000000, 0.750000000000000, 0.926979410000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.907519010000000, 0.250000000000000, 0.073020590000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.082367403787884, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.257740842186295, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.070740561160848 ] # c*unit_cell: lattice: - [ 12.140725020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.879866270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.136161540000000 ] # c points: - symbol: Sc # 1 coordinates: [ 0.553605530000000, 0.750000000000000, 0.388893060000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 2 coordinates: [ 0.446394470000000, 0.250000000000000, 0.611106940000000 ] mass: 44.955912 reduced_to: 2 - symbol: Sc # 3 coordinates: [ 0.053605530000000, 0.750000000000000, 0.111106940000000 ] mass: 44.955912 reduced_to: 3 - symbol: Sc # 4 coordinates: [ 0.946394470000000, 0.250000000000000, 0.888893060000000 ] mass: 44.955912 reduced_to: 4 - symbol: Sc # 5 coordinates: [ 0.583410920000000, 0.750000000000000, 0.908009110000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 6 coordinates: [ 0.416589080000000, 0.250000000000000, 0.091990890000000 ] mass: 44.955912 reduced_to: 6 - symbol: Sc # 7 coordinates: [ 0.083410920000000, 0.750000000000000, 0.591990890000000 ] mass: 44.955912 reduced_to: 7 - symbol: Sc # 8 coordinates: [ 0.916589080000000, 0.250000000000000, 0.408009110000000 ] mass: 44.955912 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.243171760000000, 0.750000000000000, 0.321508830000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.756828240000000, 0.250000000000000, 0.678491170000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.743171760000000, 0.750000000000000, 0.178491170000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.256828240000000, 0.250000000000000, 0.821508830000000 ] mass: 207.200000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.797375590000000, 0.750000000000000, 0.844075860000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.202624410000000, 0.250000000000000, 0.155924140000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.297375590000000, 0.750000000000000, 0.655924140000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.702624410000000, 0.250000000000000, 0.344075860000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.874788560000000, 0.750000000000000, 0.533772160000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.125211440000000, 0.250000000000000, 0.466227840000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.374788560000000, 0.750000000000000, 0.966227840000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.625211440000000, 0.250000000000000, 0.033772160000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.465076090000000, 0.750000000000000, 0.215013620000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.534923910000000, 0.250000000000000, 0.784986380000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.965076090000000, 0.750000000000000, 0.284986380000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.034923910000000, 0.250000000000000, 0.715013620000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.592480990000000, 0.750000000000000, 0.573020590000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.407519010000000, 0.250000000000000, 0.426979410000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.092480990000000, 0.750000000000000, 0.926979410000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.907519010000000, 0.250000000000000, 0.073020590000000 ] mass: 78.960000 reduced_to: 28supercell: lattice: - [ 12.140725020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.519465080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.136161540000000 ] # c points: - symbol: Sc # 1 coordinates: [ 0.553605530000000, 0.187500000000000, 0.388893060000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 2 coordinates: [ 0.553605530000000, 0.437500000000000, 0.388893060000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 3 coordinates: [ 0.553605530000000, 0.687500000000000, 0.388893060000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 4 coordinates: [ 0.553605530000000, 0.937500000000000, 0.388893060000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 5 coordinates: [ 0.446394470000000, 0.062500000000000, 0.611106940000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 6 coordinates: [ 0.446394470000000, 0.312500000000000, 0.611106940000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 7 coordinates: [ 0.446394470000000, 0.562500000000000, 0.611106940000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 8 coordinates: [ 0.446394470000000, 0.812500000000000, 0.611106940000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 9 coordinates: [ 0.053605530000000, 0.187500000000000, 0.111106940000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 10 coordinates: [ 0.053605530000000, 0.437500000000000, 0.111106940000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 11 coordinates: [ 0.053605530000000, 0.687500000000000, 0.111106940000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 12 coordinates: [ 0.053605530000000, 0.937500000000000, 0.111106940000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 13 coordinates: [ 0.946394470000000, 0.062500000000000, 0.888893060000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 14 coordinates: [ 0.946394470000000, 0.312500000000000, 0.888893060000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 15 coordinates: [ 0.946394470000000, 0.562500000000000, 0.888893060000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 16 coordinates: [ 0.946394470000000, 0.812500000000000, 0.888893060000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 17 coordinates: [ 0.583410920000000, 0.187500000000000, 0.908009110000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 18 coordinates: [ 0.583410920000000, 0.437500000000000, 0.908009110000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 19 coordinates: [ 0.583410920000000, 0.687500000000000, 0.908009110000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 20 coordinates: [ 0.583410920000000, 0.937500000000000, 0.908009110000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 21 coordinates: [ 0.416589080000000, 0.062500000000000, 0.091990890000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 22 coordinates: [ 0.416589080000000, 0.312500000000000, 0.091990890000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 23 coordinates: [ 0.416589080000000, 0.562500000000000, 0.091990890000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 24 coordinates: [ 0.416589080000000, 0.812500000000000, 0.091990890000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 25 coordinates: [ 0.083410920000000, 0.187500000000000, 0.591990890000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 26 coordinates: [ 0.083410920000000, 0.437500000000000, 0.591990890000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 27 coordinates: [ 0.083410920000000, 0.687500000000000, 0.591990890000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 28 coordinates: [ 0.083410920000000, 0.937500000000000, 0.591990890000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 29 coordinates: [ 0.916589080000000, 0.062500000000000, 0.408009110000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 30 coordinates: [ 0.916589080000000, 0.312500000000000, 0.408009110000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 31 coordinates: [ 0.916589080000000, 0.562500000000000, 0.408009110000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 32 coordinates: [ 0.916589080000000, 0.812500000000000, 0.408009110000000 ] mass: 44.955912 reduced_to: 29 - symbol: Pb # 33 coordinates: [ 0.243171760000000, 0.187500000000000, 0.321508830000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.243171760000000, 0.437500000000000, 0.321508830000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.243171760000000, 0.687500000000000, 0.321508830000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.243171760000000, 0.937500000000000, 0.321508830000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.756828240000000, 0.062500000000000, 0.678491170000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.756828240000000, 0.312500000000000, 0.678491170000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.756828240000000, 0.562500000000000, 0.678491170000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 40 coordinates: [ 0.756828240000000, 0.812500000000000, 0.678491170000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 41 coordinates: [ 0.743171760000000, 0.187500000000000, 0.178491170000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.743171760000000, 0.437500000000000, 0.178491170000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 43 coordinates: [ 0.743171760000000, 0.687500000000000, 0.178491170000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 44 coordinates: [ 0.743171760000000, 0.937500000000000, 0.178491170000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 45 coordinates: [ 0.256828240000000, 0.062500000000000, 0.821508830000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 46 coordinates: [ 0.256828240000000, 0.312500000000000, 0.821508830000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 47 coordinates: [ 0.256828240000000, 0.562500000000000, 0.821508830000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 48 coordinates: [ 0.256828240000000, 0.812500000000000, 0.821508830000000 ] mass: 207.200000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.797375590000000, 0.187500000000000, 0.844075860000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.797375590000000, 0.437500000000000, 0.844075860000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.797375590000000, 0.687500000000000, 0.844075860000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.797375590000000, 0.937500000000000, 0.844075860000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.202624410000000, 0.062500000000000, 0.155924140000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.202624410000000, 0.312500000000000, 0.155924140000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.202624410000000, 0.562500000000000, 0.155924140000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.202624410000000, 0.812500000000000, 0.155924140000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.297375590000000, 0.187500000000000, 0.655924140000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.297375590000000, 0.437500000000000, 0.655924140000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.297375590000000, 0.687500000000000, 0.655924140000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.297375590000000, 0.937500000000000, 0.655924140000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.702624410000000, 0.062500000000000, 0.344075860000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.702624410000000, 0.312500000000000, 0.344075860000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.702624410000000, 0.562500000000000, 0.344075860000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.702624410000000, 0.812500000000000, 0.344075860000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.874788560000000, 0.187500000000000, 0.533772160000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.874788560000000, 0.437500000000000, 0.533772160000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.874788560000000, 0.687500000000000, 0.533772160000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.874788560000000, 0.937500000000000, 0.533772160000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.125211440000000, 0.062500000000000, 0.466227840000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.125211440000000, 0.312500000000000, 0.466227840000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.125211440000000, 0.562500000000000, 0.466227840000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.125211440000000, 0.812500000000000, 0.466227840000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.374788560000000, 0.187500000000000, 0.966227840000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.374788560000000, 0.437500000000000, 0.966227840000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.374788560000000, 0.687500000000000, 0.966227840000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.374788560000000, 0.937500000000000, 0.966227840000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.625211440000000, 0.062500000000000, 0.033772160000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.625211440000000, 0.312500000000000, 0.033772160000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.625211440000000, 0.562500000000000, 0.033772160000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.625211440000000, 0.812500000000000, 0.033772160000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.465076090000000, 0.187500000000000, 0.215013620000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.465076090000000, 0.437500000000000, 0.215013620000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.465076090000000, 0.687500000000000, 0.215013620000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.465076090000000, 0.937500000000000, 0.215013620000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.534923910000000, 0.062500000000000, 0.784986380000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.534923910000000, 0.312500000000000, 0.784986380000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.534923910000000, 0.562500000000000, 0.784986380000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.534923910000000, 0.812500000000000, 0.784986380000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.965076090000000, 0.187500000000000, 0.284986380000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.965076090000000, 0.437500000000000, 0.284986380000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.965076090000000, 0.687500000000000, 0.284986380000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.965076090000000, 0.937500000000000, 0.284986380000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.034923910000000, 0.062500000000000, 0.715013620000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.034923910000000, 0.312500000000000, 0.715013620000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.034923910000000, 0.562500000000000, 0.715013620000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.034923910000000, 0.812500000000000, 0.715013620000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 97 coordinates: [ 0.592480990000000, 0.187500000000000, 0.573020590000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.592480990000000, 0.437500000000000, 0.573020590000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.592480990000000, 0.687500000000000, 0.573020590000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.592480990000000, 0.937500000000000, 0.573020590000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.407519010000000, 0.062500000000000, 0.426979410000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 102 coordinates: [ 0.407519010000000, 0.312500000000000, 0.426979410000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 103 coordinates: [ 0.407519010000000, 0.562500000000000, 0.426979410000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 104 coordinates: [ 0.407519010000000, 0.812500000000000, 0.426979410000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 105 coordinates: [ 0.092480990000000, 0.187500000000000, 0.926979410000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.092480990000000, 0.437500000000000, 0.926979410000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.092480990000000, 0.687500000000000, 0.926979410000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.092480990000000, 0.937500000000000, 0.926979410000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.907519010000000, 0.062500000000000, 0.073020590000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.907519010000000, 0.312500000000000, 0.073020590000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.907519010000000, 0.562500000000000, 0.073020590000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.907519010000000, 0.812500000000000, 0.073020590000000 ] mass: 78.960000 reduced_to: 109born_effective_charge:- # 1 (Sc) - [ 3.584330190000000, 0.000000000000000, 0.225870330000000 ] - [ 0.000000000000000, 4.777122490000000, 0.000000000000000 ] - [ -0.400115040000000, 0.000000000000000, 4.762297180000000 ]- # 2 (Sc) - [ 3.584330190000000, 0.000000000000000, 0.225870330000000 ] - [ 0.000000000000000, 4.777122490000000, 0.000000000000000 ] - [ -0.400115040000000, 0.000000000000000, 4.762297180000000 ]- # 3 (Sc) - [ 3.584330190000000, 0.000000000000000, -0.225870330000000 ] - [ 0.000000000000000, 4.777122490000000, 0.000000000000000 ] - [ 0.400115040000000, 0.000000000000000, 4.762297180000000 ]- # 4 (Sc) - [ 3.584330190000000, 0.000000000000000, -0.225870330000000 ] - [ 0.000000000000000, 4.777122490000000, 0.000000000000000 ] - [ 0.400115040000000, 0.000000000000000, 4.762297180000000 ]- # 5 (Sc) - [ 3.405088410000000, 0.000000000000000, -0.579119960000000 ] - [ 0.000000000000000, 4.964297290000000, 0.000000000000000 ] - [ -0.469950870000000, 0.000000000000000, 4.203341080000000 ]- # 6 (Sc) - [ 3.405088410000000, 0.000000000000000, -0.579119960000000 ] - [ 0.000000000000000, 4.964297290000000, 0.000000000000000 ] - [ -0.469950870000000, 0.000000000000000, 4.203341080000000 ]- # 7 (Sc) - [ 3.405088410000000, 0.000000000000000, 0.579119960000000 ] - [ 0.000000000000000, 4.964297290000000, 0.000000000000000 ] - [ 0.469950870000000, 0.000000000000000, 4.203341080000000 ]- # 8 (Sc) - [ 3.405088410000000, 0.000000000000000, 0.579119960000000 ] - [ 0.000000000000000, 4.964297290000000, 0.000000000000000 ] - [ 0.469950870000000, 0.000000000000000, 4.203341080000000 ]- # 9 (Pb) - [ 4.927427760000000, 0.000000000000000, -0.172832710000000 ] - [ 0.000000000000000, 3.994771480000000, 0.000000000000000 ] - [ -0.147695310000000, 0.000000000000000, 4.281847450000000 ]- # 10 (Pb) - [ 4.927427760000000, 0.000000000000000, -0.172832710000000 ] - [ 0.000000000000000, 3.994771480000001, 0.000000000000000 ] - 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