# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f309ef42-f895-4c13-8880-dc0725115299/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 Ba2MnTe3 / Pnma (62) / materials id 16905](https://mdr.nims.go.jp/datasets/2bd4e874-d344-4e1e-9f31-0978fb7e25b8) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.286999720000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.635167149999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.305190270000001 ] # c points: - symbol: Mn # 1 coordinates: [ 0.633437510000000, 0.250000000000000, 0.632917200000000 ] mass: 54.938045 - symbol: Mn # 2 coordinates: [ 0.366562490000000, 0.750000000000000, 0.367082800000000 ] mass: 54.938045 - symbol: Mn # 3 coordinates: [ 0.866562490000000, 0.750000000000000, 0.132917200000000 ] mass: 54.938045 - symbol: Mn # 4 coordinates: [ 0.133437510000000, 0.250000000000000, 0.867082800000000 ] mass: 54.938045 - symbol: Te # 5 coordinates: [ 0.466338000000000, 0.250000000000000, 0.388762160000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.164682950000000, 0.250000000000000, 0.729559610000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.335317050000000, 0.750000000000000, 0.229559610000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.835317050000000, 0.750000000000000, 0.270440390000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.630635520000000, 0.750000000000000, 0.065177820000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.369364480000000, 0.250000000000000, 0.934822180000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.130635520000000, 0.750000000000000, 0.434822180000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.869364480000000, 0.250000000000000, 0.565177820000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.033662000000000, 0.750000000000000, 0.888762160000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.966338000000000, 0.250000000000000, 0.111237840000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.664682950000000, 0.250000000000000, 0.770440390000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.533662000000000, 0.750000000000000, 0.611237840000000 ] mass: 127.600000 - symbol: Ba # 17 coordinates: [ 0.898543890000000, 0.750000000000000, 0.706299280000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.101456110000000, 0.250000000000000, 0.293700720000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.398543890000000, 0.750000000000000, 0.793700720000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.601456110000000, 0.250000000000000, 0.206299280000000 ] mass: 137.327000 - symbol: Ba # 21 coordinates: [ 0.764279270000000, 0.250000000000000, 0.949525810000000 ] mass: 137.327000 - symbol: Ba # 22 coordinates: [ 0.235720730000000, 0.750000000000000, 0.050474190000000 ] mass: 137.327000 - symbol: Ba # 23 coordinates: [ 0.264279270000000, 0.250000000000000, 0.550474190000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.735720730000000, 0.750000000000000, 0.449525810000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.107677401760490, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.215741950104216, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.054629314705288 ] # c*unit_cell: lattice: - [ 9.286999720000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.635167150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.305190270000001 ] # c points: - symbol: Mn # 1 coordinates: [ 0.633437510000000, 0.250000000000000, 0.632917200000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 2 coordinates: [ 0.366562490000000, 0.750000000000000, 0.367082800000000 ] mass: 54.938045 reduced_to: 2 - symbol: Mn # 3 coordinates: [ 0.866562490000000, 0.750000000000000, 0.132917200000000 ] mass: 54.938045 reduced_to: 3 - symbol: Mn # 4 coordinates: [ 0.133437510000000, 0.250000000000000, 0.867082800000000 ] mass: 54.938045 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.466338000000000, 0.250000000000000, 0.388762160000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.164682950000000, 0.250000000000000, 0.729559610000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.335317050000000, 0.750000000000000, 0.229559610000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.835317050000000, 0.750000000000000, 0.270440390000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.630635520000000, 0.750000000000000, 0.065177820000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.369364480000000, 0.250000000000000, 0.934822180000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.130635520000000, 0.750000000000000, 0.434822180000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.869364480000000, 0.250000000000000, 0.565177820000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.033662000000000, 0.750000000000000, 0.888762160000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.966338000000000, 0.250000000000000, 0.111237840000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.664682950000000, 0.250000000000000, 0.770440390000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.533662000000000, 0.750000000000000, 0.611237840000000 ] mass: 127.600000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.898543890000000, 0.750000000000000, 0.706299280000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.101456110000000, 0.250000000000000, 0.293700720000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.398543890000000, 0.750000000000000, 0.793700720000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.601456110000000, 0.250000000000000, 0.206299280000000 ] mass: 137.327000 reduced_to: 20 - symbol: Ba # 21 coordinates: [ 0.764279270000000, 0.250000000000000, 0.949525810000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.235720730000000, 0.750000000000000, 0.050474190000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.264279270000000, 0.250000000000000, 0.550474190000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.735720730000000, 0.750000000000000, 0.449525810000000 ] mass: 137.327000 reduced_to: 24supercell: lattice: - [ 18.573999440000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.905501449999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.305190270000001 ] # c points: - symbol: Mn # 1 coordinates: [ 0.316718755000000, 0.083333333333333, 0.632917200000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 2 coordinates: [ 0.816718755000000, 0.083333333333333, 0.632917200000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 3 coordinates: [ 0.316718755000000, 0.416666666666667, 0.632917200000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 4 coordinates: [ 0.816718755000000, 0.416666666666667, 0.632917200000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 5 coordinates: [ 0.316718755000000, 0.750000000000000, 0.632917200000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 6 coordinates: [ 0.816718755000000, 0.750000000000000, 0.632917200000000 ] mass: 54.938045 reduced_to: 1 - symbol: Mn # 7 coordinates: [ 0.183281245000000, 0.250000000000000, 0.367082800000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 8 coordinates: [ 0.683281245000000, 0.250000000000000, 0.367082800000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 9 coordinates: [ 0.183281245000000, 0.583333333333333, 0.367082800000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 10 coordinates: [ 0.683281245000000, 0.583333333333333, 0.367082800000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 11 coordinates: [ 0.183281245000000, 0.916666666666667, 0.367082800000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 12 coordinates: [ 0.683281245000000, 0.916666666666667, 0.367082800000000 ] mass: 54.938045 reduced_to: 7 - symbol: Mn # 13 coordinates: [ 0.433281245000000, 0.250000000000000, 0.132917200000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 14 coordinates: [ 0.933281245000000, 0.250000000000000, 0.132917200000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 15 coordinates: [ 0.433281245000000, 0.583333333333333, 0.132917200000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 16 coordinates: [ 0.933281245000000, 0.583333333333333, 0.132917200000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 17 coordinates: [ 0.433281245000000, 0.916666666666667, 0.132917200000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 18 coordinates: [ 0.933281245000000, 0.916666666666667, 0.132917200000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 19 coordinates: [ 0.066718755000000, 0.083333333333333, 0.867082800000000 ] mass: 54.938045 reduced_to: 19 - symbol: Mn # 20 coordinates: [ 0.566718755000000, 0.083333333333333, 0.867082800000000 ] mass: 54.938045 reduced_to: 19 - symbol: Mn # 21 coordinates: [ 0.066718755000000, 0.416666666666667, 0.867082800000000 ] mass: 54.938045 reduced_to: 19 - symbol: Mn # 22 coordinates: [ 0.566718755000000, 0.416666666666667, 0.867082800000000 ] mass: 54.938045 reduced_to: 19 - symbol: Mn # 23 coordinates: [ 0.066718755000000, 0.750000000000000, 0.867082800000000 ] mass: 54.938045 reduced_to: 19 - symbol: Mn # 24 coordinates: [ 0.566718755000000, 0.750000000000000, 0.867082800000000 ] mass: 54.938045 reduced_to: 19 - symbol: Te # 25 coordinates: [ 0.233169000000000, 0.083333333333333, 0.388762160000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.733169000000000, 0.083333333333333, 0.388762160000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.233169000000000, 0.416666666666667, 0.388762160000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.733169000000000, 0.416666666666667, 0.388762160000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.233169000000000, 0.750000000000000, 0.388762160000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 30 coordinates: [ 0.733169000000000, 0.750000000000000, 0.388762160000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 31 coordinates: [ 0.082341475000000, 0.083333333333333, 0.729559610000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 32 coordinates: [ 0.582341475000000, 0.083333333333333, 0.729559610000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 33 coordinates: [ 0.082341475000000, 0.416666666666667, 0.729559610000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 34 coordinates: [ 0.582341475000000, 0.416666666666667, 0.729559610000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 35 coordinates: [ 0.082341475000000, 0.750000000000000, 0.729559610000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 36 coordinates: [ 0.582341475000000, 0.750000000000000, 0.729559610000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 37 coordinates: [ 0.167658525000000, 0.250000000000000, 0.229559610000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.667658525000000, 0.250000000000000, 0.229559610000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.167658525000000, 0.583333333333333, 0.229559610000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.667658525000000, 0.583333333333333, 0.229559610000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.167658525000000, 0.916666666666667, 0.229559610000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 42 coordinates: [ 0.667658525000000, 0.916666666666667, 0.229559610000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 43 coordinates: [ 0.417658525000000, 0.250000000000000, 0.270440390000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 44 coordinates: [ 0.917658525000000, 0.250000000000000, 0.270440390000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 45 coordinates: [ 0.417658525000000, 0.583333333333333, 0.270440390000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 46 coordinates: [ 0.917658525000000, 0.583333333333333, 0.270440390000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 47 coordinates: [ 0.417658525000000, 0.916666666666667, 0.270440390000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 48 coordinates: [ 0.917658525000000, 0.916666666666667, 0.270440390000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 49 coordinates: [ 0.315317760000000, 0.250000000000000, 0.065177820000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.815317760000000, 0.250000000000000, 0.065177820000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.315317760000000, 0.583333333333333, 0.065177820000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.815317760000000, 0.583333333333333, 0.065177820000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.315317760000000, 0.916666666666667, 0.065177820000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.815317760000000, 0.916666666666667, 0.065177820000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.184682240000000, 0.083333333333333, 0.934822180000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.684682240000000, 0.083333333333333, 0.934822180000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.184682240000000, 0.416666666666667, 0.934822180000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.684682240000000, 0.416666666666667, 0.934822180000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 59 coordinates: [ 0.184682240000000, 0.750000000000000, 0.934822180000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 60 coordinates: [ 0.684682240000000, 0.750000000000000, 0.934822180000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 61 coordinates: [ 0.065317760000000, 0.250000000000000, 0.434822180000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.565317760000000, 0.250000000000000, 0.434822180000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.065317760000000, 0.583333333333333, 0.434822180000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.565317760000000, 0.583333333333333, 0.434822180000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 65 coordinates: [ 0.065317760000000, 0.916666666666667, 0.434822180000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 66 coordinates: [ 0.565317760000000, 0.916666666666667, 0.434822180000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 67 coordinates: [ 0.434682240000000, 0.083333333333333, 0.565177820000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 68 coordinates: [ 0.934682240000000, 0.083333333333333, 0.565177820000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 69 coordinates: [ 0.434682240000000, 0.416666666666667, 0.565177820000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 70 coordinates: [ 0.934682240000000, 0.416666666666667, 0.565177820000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 71 coordinates: [ 0.434682240000000, 0.750000000000000, 0.565177820000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 72 coordinates: [ 0.934682240000000, 0.750000000000000, 0.565177820000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 73 coordinates: [ 0.016831000000000, 0.250000000000000, 0.888762160000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.516831000000000, 0.250000000000000, 0.888762160000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.016831000000000, 0.583333333333333, 0.888762160000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.516831000000000, 0.583333333333333, 0.888762160000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.016831000000000, 0.916666666666667, 0.888762160000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.516831000000000, 0.916666666666667, 0.888762160000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.483169000000000, 0.083333333333333, 0.111237840000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 80 coordinates: [ 0.983169000000000, 0.083333333333333, 0.111237840000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 81 coordinates: [ 0.483169000000000, 0.416666666666667, 0.111237840000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 82 coordinates: [ 0.983169000000000, 0.416666666666667, 0.111237840000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 83 coordinates: [ 0.483169000000000, 0.750000000000000, 0.111237840000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 84 coordinates: [ 0.983169000000000, 0.750000000000000, 0.111237840000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 85 coordinates: [ 0.332341475000000, 0.083333333333333, 0.770440390000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.832341475000000, 0.083333333333333, 0.770440390000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.332341475000000, 0.416666666666667, 0.770440390000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.832341475000000, 0.416666666666667, 0.770440390000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.332341475000000, 0.750000000000000, 0.770440390000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 90 coordinates: [ 0.832341475000000, 0.750000000000000, 0.770440390000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 91 coordinates: [ 0.266831000000000, 0.250000000000000, 0.611237840000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 92 coordinates: [ 0.766831000000000, 0.250000000000000, 0.611237840000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 93 coordinates: [ 0.266831000000000, 0.583333333333333, 0.611237840000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 94 coordinates: [ 0.766831000000000, 0.583333333333333, 0.611237840000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 95 coordinates: [ 0.266831000000000, 0.916666666666667, 0.611237840000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 96 coordinates: [ 0.766831000000000, 0.916666666666667, 0.611237840000000 ] mass: 127.600000 reduced_to: 91 - symbol: Ba # 97 coordinates: [ 0.449271945000000, 0.250000000000000, 0.706299280000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.949271945000000, 0.250000000000000, 0.706299280000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.449271945000000, 0.583333333333333, 0.706299280000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.949271945000000, 0.583333333333333, 0.706299280000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.449271945000000, 0.916666666666667, 0.706299280000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.949271945000000, 0.916666666666667, 0.706299280000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.050728055000000, 0.083333333333333, 0.293700720000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 104 coordinates: [ 0.550728055000000, 0.083333333333333, 0.293700720000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 105 coordinates: [ 0.050728055000000, 0.416666666666667, 0.293700720000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 106 coordinates: [ 0.550728055000000, 0.416666666666667, 0.293700720000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 107 coordinates: [ 0.050728055000000, 0.750000000000000, 0.293700720000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 108 coordinates: [ 0.550728055000000, 0.750000000000000, 0.293700720000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 109 coordinates: [ 0.199271945000000, 0.250000000000000, 0.793700720000000 ] mass: 137.327000 reduced_to: 109 - 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