# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/31c78465-367e-4eef-8b92-7689ab4ec078/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 Ba(SmTe2)2 / Pnma (62) / materials id 17786](https://mdr.nims.go.jp/datasets/c1e0a138-c4e0-47a7-9e37-6be84c4239e7) ## 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: - [ 13.572487830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.498972090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.265378020000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.981118540000000, 0.250000000000000, 0.282257750000000 ] mass: 127.600000 - symbol: Te # 2 coordinates: [ 0.018881460000000, 0.750000000000000, 0.717742250000000 ] mass: 127.600000 - symbol: Te # 3 coordinates: [ 0.481118540000000, 0.250000000000000, 0.217742250000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.518881460000000, 0.750000000000000, 0.782257750000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.864185940000000, 0.250000000000000, 0.524014210000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.135814060000000, 0.750000000000000, 0.475985790000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.364185940000000, 0.250000000000000, 0.975985790000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.635814060000000, 0.750000000000000, 0.024014210000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.788302940000000, 0.250000000000000, 0.827667840000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.211697060000000, 0.750000000000000, 0.172332160000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.288302940000000, 0.250000000000000, 0.672332160000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.711697060000000, 0.750000000000000, 0.327667840000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.916839030000000, 0.750000000000000, 0.082097730000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.083160970000000, 0.250000000000000, 0.917902270000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.416839030000000, 0.750000000000000, 0.417902270000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.583160970000000, 0.250000000000000, 0.582097730000000 ] mass: 127.600000 - symbol: Ba # 17 coordinates: [ 0.755476570000000, 0.750000000000000, 0.664855900000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.244523430000000, 0.250000000000000, 0.335144100000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.255476570000000, 0.750000000000000, 0.835144100000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.744523430000000, 0.250000000000000, 0.164855900000000 ] mass: 137.327000 - symbol: Sm # 21 coordinates: [ 0.574795610000000, 0.250000000000000, 0.901340900000000 ] mass: 150.360000 - symbol: Sm # 22 coordinates: [ 0.425204390000000, 0.750000000000000, 0.098659100000000 ] mass: 150.360000 - symbol: Sm # 23 coordinates: [ 0.074795610000000, 0.250000000000000, 0.598659100000000 ] mass: 150.360000 - symbol: Sm # 24 coordinates: [ 0.925204390000000, 0.750000000000000, 0.401340900000000 ] mass: 150.360000 - symbol: Sm # 25 coordinates: [ 0.427081720000000, 0.750000000000000, 0.606715120000000 ] mass: 150.360000 - symbol: Sm # 26 coordinates: [ 0.572918280000000, 0.250000000000000, 0.393284880000000 ] mass: 150.360000 - symbol: Sm # 27 coordinates: [ 0.927081720000000, 0.750000000000000, 0.893284880000000 ] mass: 150.360000 - symbol: Sm # 28 coordinates: [ 0.072918280000000, 0.250000000000000, 0.106715120000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.073678459875989, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.222272994807576, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.061480280308911 ] # c*unit_cell: lattice: - [ 13.572487830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.498972090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.265378020000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.981118540000000, 0.250000000000000, 0.282257750000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.018881460000000, 0.750000000000000, 0.717742250000000 ] mass: 127.600000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.481118540000000, 0.250000000000000, 0.217742250000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.518881460000000, 0.750000000000000, 0.782257750000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.864185940000000, 0.250000000000000, 0.524014210000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.135814060000000, 0.750000000000000, 0.475985790000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.364185940000000, 0.250000000000000, 0.975985790000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.635814060000000, 0.750000000000000, 0.024014210000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.788302940000000, 0.250000000000000, 0.827667840000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.211697060000000, 0.750000000000000, 0.172332160000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.288302940000000, 0.250000000000000, 0.672332160000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.711697060000000, 0.750000000000000, 0.327667840000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.916839030000000, 0.750000000000000, 0.082097730000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.083160970000000, 0.250000000000000, 0.917902270000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.416839030000000, 0.750000000000000, 0.417902270000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.583160970000000, 0.250000000000000, 0.582097730000000 ] mass: 127.600000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.755476570000000, 0.750000000000000, 0.664855900000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.244523430000000, 0.250000000000000, 0.335144100000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.255476570000000, 0.750000000000000, 0.835144100000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.744523430000000, 0.250000000000000, 0.164855900000000 ] mass: 137.327000 reduced_to: 20 - symbol: Sm # 21 coordinates: [ 0.574795610000000, 0.250000000000000, 0.901340900000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 22 coordinates: [ 0.425204390000000, 0.750000000000000, 0.098659100000000 ] mass: 150.360000 reduced_to: 22 - symbol: Sm # 23 coordinates: [ 0.074795610000000, 0.250000000000000, 0.598659100000000 ] mass: 150.360000 reduced_to: 23 - symbol: Sm # 24 coordinates: [ 0.925204390000000, 0.750000000000000, 0.401340900000000 ] mass: 150.360000 reduced_to: 24 - symbol: Sm # 25 coordinates: [ 0.427081720000000, 0.750000000000000, 0.606715120000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 26 coordinates: [ 0.572918280000000, 0.250000000000000, 0.393284880000000 ] mass: 150.360000 reduced_to: 26 - symbol: Sm # 27 coordinates: [ 0.927081720000000, 0.750000000000000, 0.893284880000000 ] mass: 150.360000 reduced_to: 27 - symbol: Sm # 28 coordinates: [ 0.072918280000000, 0.250000000000000, 0.106715120000000 ] mass: 150.360000 reduced_to: 28supercell: lattice: - [ 13.572487830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.995888359999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.265378020000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.981118540000000, 0.062500000000000, 0.282257750000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.981118540000000, 0.312500000000000, 0.282257750000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 3 coordinates: [ 0.981118540000000, 0.562500000000000, 0.282257750000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.981118540000000, 0.812500000000000, 0.282257750000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 5 coordinates: [ 0.018881460000000, 0.187500000000000, 0.717742250000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.018881460000000, 0.437500000000000, 0.717742250000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 7 coordinates: [ 0.018881460000000, 0.687500000000000, 0.717742250000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 8 coordinates: [ 0.018881460000000, 0.937500000000000, 0.717742250000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 9 coordinates: [ 0.481118540000000, 0.062500000000000, 0.217742250000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.481118540000000, 0.312500000000000, 0.217742250000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 11 coordinates: [ 0.481118540000000, 0.562500000000000, 0.217742250000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 12 coordinates: [ 0.481118540000000, 0.812500000000000, 0.217742250000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 13 coordinates: [ 0.518881460000000, 0.187500000000000, 0.782257750000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.518881460000000, 0.437500000000000, 0.782257750000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 15 coordinates: [ 0.518881460000000, 0.687500000000000, 0.782257750000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 16 coordinates: [ 0.518881460000000, 0.937500000000000, 0.782257750000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 17 coordinates: [ 0.864185940000000, 0.062500000000000, 0.524014210000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.864185940000000, 0.312500000000000, 0.524014210000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 19 coordinates: [ 0.864185940000000, 0.562500000000000, 0.524014210000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 20 coordinates: [ 0.864185940000000, 0.812500000000000, 0.524014210000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 21 coordinates: [ 0.135814060000000, 0.187500000000000, 0.475985790000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.135814060000000, 0.437500000000000, 0.475985790000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 23 coordinates: [ 0.135814060000000, 0.687500000000000, 0.475985790000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 24 coordinates: [ 0.135814060000000, 0.937500000000000, 0.475985790000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 25 coordinates: [ 0.364185940000000, 0.062500000000000, 0.975985790000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.364185940000000, 0.312500000000000, 0.975985790000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.364185940000000, 0.562500000000000, 0.975985790000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.364185940000000, 0.812500000000000, 0.975985790000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.635814060000000, 0.187500000000000, 0.024014210000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.635814060000000, 0.437500000000000, 0.024014210000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 31 coordinates: [ 0.635814060000000, 0.687500000000000, 0.024014210000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 32 coordinates: [ 0.635814060000000, 0.937500000000000, 0.024014210000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 33 coordinates: [ 0.788302940000000, 0.062500000000000, 0.827667840000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.788302940000000, 0.312500000000000, 0.827667840000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.788302940000000, 0.562500000000000, 0.827667840000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.788302940000000, 0.812500000000000, 0.827667840000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.211697060000000, 0.187500000000000, 0.172332160000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.211697060000000, 0.437500000000000, 0.172332160000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.211697060000000, 0.687500000000000, 0.172332160000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.211697060000000, 0.937500000000000, 0.172332160000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.288302940000000, 0.062500000000000, 0.672332160000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.288302940000000, 0.312500000000000, 0.672332160000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.288302940000000, 0.562500000000000, 0.672332160000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.288302940000000, 0.812500000000000, 0.672332160000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.711697060000000, 0.187500000000000, 0.327667840000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.711697060000000, 0.437500000000000, 0.327667840000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 47 coordinates: [ 0.711697060000000, 0.687500000000000, 0.327667840000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 48 coordinates: [ 0.711697060000000, 0.937500000000000, 0.327667840000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 49 coordinates: [ 0.916839030000000, 0.187500000000000, 0.082097730000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.916839030000000, 0.437500000000000, 0.082097730000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.916839030000000, 0.687500000000000, 0.082097730000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.916839030000000, 0.937500000000000, 0.082097730000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.083160970000000, 0.062500000000000, 0.917902270000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.083160970000000, 0.312500000000000, 0.917902270000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 55 coordinates: [ 0.083160970000000, 0.562500000000000, 0.917902270000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 56 coordinates: [ 0.083160970000000, 0.812500000000000, 0.917902270000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 57 coordinates: [ 0.416839030000000, 0.187500000000000, 0.417902270000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.416839030000000, 0.437500000000000, 0.417902270000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.416839030000000, 0.687500000000000, 0.417902270000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.416839030000000, 0.937500000000000, 0.417902270000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.583160970000000, 0.062500000000000, 0.582097730000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.583160970000000, 0.312500000000000, 0.582097730000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.583160970000000, 0.562500000000000, 0.582097730000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.583160970000000, 0.812500000000000, 0.582097730000000 ] mass: 127.600000 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.755476570000000, 0.187500000000000, 0.664855900000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.755476570000000, 0.437500000000000, 0.664855900000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.755476570000000, 0.687500000000000, 0.664855900000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.755476570000000, 0.937500000000000, 0.664855900000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.244523430000000, 0.062500000000000, 0.335144100000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.244523430000000, 0.312500000000000, 0.335144100000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.244523430000000, 0.562500000000000, 0.335144100000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.244523430000000, 0.812500000000000, 0.335144100000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.255476570000000, 0.187500000000000, 0.835144100000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.255476570000000, 0.437500000000000, 0.835144100000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.255476570000000, 0.687500000000000, 0.835144100000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.255476570000000, 0.937500000000000, 0.835144100000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.744523430000000, 0.062500000000000, 0.164855900000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.744523430000000, 0.312500000000000, 0.164855900000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.744523430000000, 0.562500000000000, 0.164855900000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.744523430000000, 0.812500000000000, 0.164855900000000 ] mass: 137.327000 reduced_to: 77 - symbol: Sm # 81 coordinates: [ 0.574795610000000, 0.062500000000000, 0.901340900000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 82 coordinates: [ 0.574795610000000, 0.312500000000000, 0.901340900000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 83 coordinates: [ 0.574795610000000, 0.562500000000000, 0.901340900000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 84 coordinates: [ 0.574795610000000, 0.812500000000000, 0.901340900000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 85 coordinates: [ 0.425204390000000, 0.187500000000000, 0.098659100000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 86 coordinates: [ 0.425204390000000, 0.437500000000000, 0.098659100000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 87 coordinates: [ 0.425204390000000, 0.687500000000000, 0.098659100000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 88 coordinates: [ 0.425204390000000, 0.937500000000000, 0.098659100000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 89 coordinates: [ 0.074795610000000, 0.062500000000000, 0.598659100000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 90 coordinates: [ 0.074795610000000, 0.312500000000000, 0.598659100000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 91 coordinates: [ 0.074795610000000, 0.562500000000000, 0.598659100000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 92 coordinates: [ 0.074795610000000, 0.812500000000000, 0.598659100000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 93 coordinates: [ 0.925204390000000, 0.187500000000000, 0.401340900000000 ] mass: 150.360000 reduced_to: 93 - symbol: Sm # 94 coordinates: [ 0.925204390000000, 0.437500000000000, 0.401340900000000 ] mass: 150.360000 reduced_to: 93 - symbol: Sm # 95 coordinates: [ 0.925204390000000, 0.687500000000000, 0.401340900000000 ] mass: 150.360000 reduced_to: 93 - symbol: Sm # 96 coordinates: [ 0.925204390000000, 0.937500000000000, 0.401340900000000 ] mass: 150.360000 reduced_to: 93 - symbol: Sm # 97 coordinates: [ 0.427081720000000, 0.187500000000000, 0.606715120000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 98 coordinates: [ 0.427081720000000, 0.437500000000000, 0.606715120000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 99 coordinates: [ 0.427081720000000, 0.687500000000000, 0.606715120000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 100 coordinates: [ 0.427081720000000, 0.937500000000000, 0.606715120000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 101 coordinates: [ 0.572918280000000, 0.062500000000000, 0.393284880000000 ] mass: 150.360000 reduced_to: 101 - symbol: Sm # 102 coordinates: [ 0.572918280000000, 0.312500000000000, 0.393284880000000 ] mass: 150.360000 reduced_to: 101 - symbol: Sm # 103 coordinates: [ 0.572918280000000, 0.562500000000000, 0.393284880000000 ] mass: 150.360000 reduced_to: 101 - symbol: Sm # 104 coordinates: [ 0.572918280000000, 0.812500000000000, 0.393284880000000 ] mass: 150.360000 reduced_to: 101 - symbol: Sm # 105 coordinates: [ 0.927081720000000, 0.187500000000000, 0.893284880000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 106 coordinates: [ 0.927081720000000, 0.437500000000000, 0.893284880000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 107 coordinates: [ 0.927081720000000, 0.687500000000000, 0.893284880000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 108 coordinates: [ 0.927081720000000, 0.937500000000000, 0.893284880000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 109 coordinates: [ 0.072918280000000, 0.062500000000000, 0.106715120000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 110 coordinates: [ 0.072918280000000, 0.312500000000000, 0.106715120000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 111 coordinates: [ 0.072918280000000, 0.562500000000000, 0.106715120000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 112 coordinates: [ 0.072918280000000, 0.812500000000000, 0.106715120000000 ] mass: 150.360000 reduced_to: 109born_effective_charge:- # 1 (Te) - [ -1.958877230000000, 0.000000000000000, 0.484281930000000 ] - [ 0.000000000000000, -3.133071100000000, 0.000000000000000 ] - [ 0.799150150000000, 0.000000000000000, -3.766729100000000 ]- # 2 (Te) - [ -1.958877230000000, 0.000000000000000, 0.484281930000000 ] - [ 0.000000000000000, -3.133071100000000, 0.000000000000000 ] - [ 0.799150150000000, 0.000000000000000, -3.766729100000000 ]- # 3 (Te) - [ -1.958877230000000, 0.000000000000000, -0.484281930000000 ] - [ 0.000000000000000, -3.133071100000000, 0.000000000000000 ] - [ -0.799150150000000, 0.000000000000000, -3.766729100000000 ]- # 4 (Te) - [ -1.958877230000000, 0.000000000000000, -0.484281930000000 ] - [ 0.000000000000000, -3.133071100000000, 0.000000000000000 ] - [ -0.799150150000000, 0.000000000000000, -3.766729100000000 ]- # 5 (Te) - [ -2.711617810000000, 0.000000000000000, -0.001893590000000 ] - [ 0.000000000000000, -3.640849500000000, 0.000000000000000 ] - [ 0.126545650000000, 0.000000000000000, -3.061908500000000 ]- # 6 (Te) - [ -2.711617810000000, 0.000000000000000, -0.001893590000000 ] - [ 0.000000000000000, -3.640849500000000, 0.000000000000000 ] - [ 0.126545650000000, 0.000000000000000, -3.061908500000000 ]- # 7 (Te) - [ -2.711617810000000, 0.000000000000000, 0.001893590000000 ] - [ 0.000000000000000, -3.640849500000000, 0.000000000000000 ] - [ -0.126545650000000, 0.000000000000000, -3.061908500000000 ]- # 8 (Te) - [ -2.711617810000000, 0.000000000000000, 0.001893590000000 ] - [ 0.000000000000000, -3.640849500000000, 0.000000000000000 ] - [ -0.126545650000000, 0.000000000000000, -3.061908500000000 ]- # 9 (Te) - 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