# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d8b09a6e-ee1a-47d2-9cbf-52f4f1931166/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 Ba2Ti2Si2O9F2 / Pbca (61) / materials id 557968](https://mdr.nims.go.jp/datasets/e2105f8c-da56-482f-b348-dc3a1f601ebf) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.733437240000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.796932399999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.821279570000002 ] # c points: - symbol: Ba # 1 coordinates: [ 0.745981210000000, 0.197429590000000, 0.781396730000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.245981210000000, 0.197429590000000, 0.718603270000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.255415330000000, 0.004336580000000, 0.026980570000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.755415330000000, 0.495663420000000, 0.973019430000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.254018790000000, 0.697429590000000, 0.718603270000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.754018790000000, 0.697429590000000, 0.781396730000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.254018790000000, 0.802570410000000, 0.218603270000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.755415330000000, 0.004336580000000, 0.473019430000000 ] mass: 137.327000 - symbol: Ba # 9 coordinates: [ 0.744584670000000, 0.504336580000000, 0.473019430000000 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.754018790000000, 0.802570410000000, 0.281396730000000 ] mass: 137.327000 - symbol: Ba # 11 coordinates: [ 0.745981210000000, 0.302570410000000, 0.281396730000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.244584670000000, 0.504336580000000, 0.026980570000000 ] mass: 137.327000 - symbol: Ba # 13 coordinates: [ 0.245981210000000, 0.302570410000000, 0.218603270000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.744584670000000, 0.995663420000000, 0.973019430000000 ] mass: 137.327000 - symbol: Ba # 15 coordinates: [ 0.244584670000000, 0.995663420000000, 0.526980570000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.255415330000000, 0.495663420000000, 0.526980570000000 ] mass: 137.327000 - symbol: Ti # 17 coordinates: [ 0.048967150000000, 0.735802270000000, 0.922853190000000 ] mass: 47.867000 - symbol: Ti # 18 coordinates: [ 0.970434110000000, 0.041554040000000, 0.161720690000000 ] mass: 47.867000 - symbol: Ti # 19 coordinates: [ 0.970434110000000, 0.458445960000000, 0.661720690000000 ] mass: 47.867000 - symbol: Ti # 20 coordinates: [ 0.951032850000000, 0.264197730000000, 0.077146810000000 ] mass: 47.867000 - symbol: Ti # 21 coordinates: [ 0.029565890000000, 0.958445960000000, 0.838279310000000 ] mass: 47.867000 - symbol: Ti # 22 coordinates: [ 0.451032850000000, 0.264197730000000, 0.422853190000000 ] mass: 47.867000 - symbol: Ti # 23 coordinates: [ 0.548967150000000, 0.735802270000000, 0.577146810000000 ] mass: 47.867000 - symbol: Ti # 24 coordinates: [ 0.451032850000000, 0.235802270000000, 0.922853190000000 ] mass: 47.867000 - symbol: Ti # 25 coordinates: [ 0.548967150000000, 0.764197730000000, 0.077146810000000 ] mass: 47.867000 - symbol: Ti # 26 coordinates: [ 0.529565890000000, 0.541554040000000, 0.161720690000000 ] mass: 47.867000 - symbol: Ti # 27 coordinates: [ 0.529565890000000, 0.958445960000000, 0.661720690000000 ] mass: 47.867000 - symbol: Ti # 28 coordinates: [ 0.029565890000000, 0.541554040000000, 0.338279310000000 ] mass: 47.867000 - symbol: Ti # 29 coordinates: [ 0.951032850000000, 0.235802270000000, 0.577146810000000 ] mass: 47.867000 - symbol: Ti # 30 coordinates: [ 0.470434110000000, 0.041554040000000, 0.338279310000000 ] mass: 47.867000 - symbol: Ti # 31 coordinates: [ 0.048967150000000, 0.764197730000000, 0.422853190000000 ] mass: 47.867000 - symbol: Ti # 32 coordinates: [ 0.470434110000000, 0.458445960000000, 0.838279310000000 ] mass: 47.867000 - symbol: Si # 33 coordinates: [ 0.582643100000000, 0.017844450000000, 0.169213770000000 ] mass: 28.085500 - symbol: Si # 34 coordinates: [ 0.417356900000000, 0.982155550000000, 0.830786230000000 ] mass: 28.085500 - symbol: Si # 35 coordinates: [ 0.082643100000000, 0.482155550000000, 0.830786230000000 ] mass: 28.085500 - symbol: Si # 36 coordinates: [ 0.441420950000000, 0.759819630000000, 0.409790100000000 ] mass: 28.085500 - symbol: Si # 37 coordinates: [ 0.558579050000000, 0.240180370000000, 0.590209900000000 ] mass: 28.085500 - symbol: Si # 38 coordinates: [ 0.441420950000000, 0.740180370000000, 0.909790100000000 ] mass: 28.085500 - symbol: Si # 39 coordinates: [ 0.917356900000000, 0.982155550000000, 0.669213770000000 ] mass: 28.085500 - symbol: Si # 40 coordinates: [ 0.058579050000000, 0.259819630000000, 0.409790100000000 ] mass: 28.085500 - symbol: Si # 41 coordinates: [ 0.058579050000000, 0.240180370000000, 0.909790100000000 ] mass: 28.085500 - symbol: Si # 42 coordinates: [ 0.941420950000000, 0.759819630000000, 0.090209900000000 ] mass: 28.085500 - symbol: Si # 43 coordinates: [ 0.082643100000000, 0.017844450000000, 0.330786230000000 ] mass: 28.085500 - symbol: Si # 44 coordinates: [ 0.941420950000000, 0.740180370000000, 0.590209900000000 ] mass: 28.085500 - symbol: Si # 45 coordinates: [ 0.917356900000000, 0.517844450000000, 0.169213770000000 ] mass: 28.085500 - symbol: Si # 46 coordinates: [ 0.417356900000000, 0.517844450000000, 0.330786230000000 ] mass: 28.085500 - symbol: Si # 47 coordinates: [ 0.582643100000000, 0.482155550000000, 0.669213770000000 ] mass: 28.085500 - symbol: Si # 48 coordinates: [ 0.558579050000000, 0.259819630000000, 0.090209900000000 ] mass: 28.085500 - symbol: O # 49 coordinates: [ 0.732618180000000, 0.495072610000000, 0.173847980000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.981183650000000, 0.311239680000000, 0.977075190000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.964810200000000, 0.119224080000000, 0.883344720000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.518816350000000, 0.688760320000000, 0.477075190000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.494230860000000, 0.469158210000000, 0.257390450000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.964810200000000, 0.380775920000000, 0.383344720000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.232618180000000, 0.495072610000000, 0.326152020000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.953809760000000, 0.288257180000000, 0.677537620000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.767381820000000, 0.995072610000000, 0.173847980000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.262650150000000, 0.788975780000000, 0.429368770000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.762650150000000, 0.711024220000000, 0.570631230000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.464810200000000, 0.119224080000000, 0.616655280000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.737349850000000, 0.288975780000000, 0.070631230000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.505769140000000, 0.969158210000000, 0.242609550000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.535189800000000, 0.619224080000000, 0.883344720000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.446454630000000, 0.668741820000000, 0.338179210000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.546190240000000, 0.711742820000000, 0.177537620000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.981183650000000, 0.188760320000000, 0.477075190000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.461618680000000, 0.404921210000000, 0.937742330000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.453809760000000, 0.288257180000000, 0.822462380000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.538381320000000, 0.904921210000000, 0.562257670000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.538381320000000, 0.595078790000000, 0.062257670000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.053545370000000, 0.168741820000000, 0.338179210000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.035189800000000, 0.619224080000000, 0.616655280000000 ] mass: 15.999400 - symbol: O # 73 coordinates: [ 0.481183650000000, 0.188760320000000, 0.022924810000000 ] mass: 15.999400 - symbol: O # 74 coordinates: [ 0.053545370000000, 0.331258180000000, 0.838179210000000 ] mass: 15.999400 - symbol: O # 75 coordinates: [ 0.046190240000000, 0.711742820000000, 0.322462380000000 ] mass: 15.999400 - symbol: O # 76 coordinates: [ 0.018816350000000, 0.811239680000000, 0.522924810000000 ] mass: 15.999400 - symbol: O # 77 coordinates: [ 0.035189800000000, 0.880775920000000, 0.116655280000000 ] mass: 15.999400 - symbol: O # 78 coordinates: [ 0.262650150000000, 0.711024220000000, 0.929368770000000 ] mass: 15.999400 - symbol: O # 79 coordinates: [ 0.946454630000000, 0.668741820000000, 0.161820790000000 ] mass: 15.999400 - symbol: O # 80 coordinates: [ 0.737349850000000, 0.211024220000000, 0.570631230000000 ] mass: 15.999400 - symbol: O # 81 coordinates: [ 0.494230860000000, 0.030841790000000, 0.757390450000000 ] mass: 15.999400 - symbol: O # 82 coordinates: [ 0.982784860000000, 0.054329250000000, 0.600411860000000 ] mass: 15.999400 - symbol: O # 83 coordinates: [ 0.553545370000000, 0.168741820000000, 0.161820790000000 ] mass: 15.999400 - symbol: O # 84 coordinates: [ 0.046190240000000, 0.788257180000000, 0.822462380000000 ] mass: 15.999400 - symbol: O # 85 coordinates: [ 0.267381820000000, 0.995072610000000, 0.326152020000000 ] mass: 15.999400 - symbol: O # 86 coordinates: [ 0.482784860000000, 0.054329250000000, 0.899588140000000 ] mass: 15.999400 - symbol: O # 87 coordinates: [ 0.762650150000000, 0.788975780000000, 0.070631230000000 ] mass: 15.999400 - symbol: O # 88 coordinates: [ 0.267381820000000, 0.504927390000000, 0.826152020000000 ] mass: 15.999400 - symbol: O # 89 coordinates: [ 0.732618180000000, 0.004927390000000, 0.673847980000000 ] mass: 15.999400 - symbol: O # 90 coordinates: [ 0.464810200000000, 0.380775920000000, 0.116655280000000 ] mass: 15.999400 - symbol: O # 91 coordinates: [ 0.767381820000000, 0.504927390000000, 0.673847980000000 ] mass: 15.999400 - symbol: O # 92 coordinates: [ 0.461618680000000, 0.095078790000000, 0.437742330000000 ] mass: 15.999400 - symbol: O # 93 coordinates: [ 0.553545370000000, 0.331258180000000, 0.661820790000000 ] mass: 15.999400 - symbol: O # 94 coordinates: [ 0.982784860000000, 0.445670750000000, 0.100411860000000 ] mass: 15.999400 - symbol: O # 95 coordinates: [ 0.038381320000000, 0.595078790000000, 0.437742330000000 ] mass: 15.999400 - symbol: O # 96 coordinates: [ 0.961618680000000, 0.404921210000000, 0.562257670000000 ] mass: 15.999400 - symbol: O # 97 coordinates: [ 0.017215140000000, 0.554329250000000, 0.899588140000000 ] mass: 15.999400 - symbol: O # 98 coordinates: [ 0.237349850000000, 0.288975780000000, 0.429368770000000 ] mass: 15.999400 - symbol: O # 99 coordinates: [ 0.517215140000000, 0.945670750000000, 0.100411860000000 ] mass: 15.999400 - symbol: O # 100 coordinates: [ 0.953809760000000, 0.211742820000000, 0.177537620000000 ] mass: 15.999400 - symbol: O # 101 coordinates: [ 0.961618680000000, 0.095078790000000, 0.062257670000000 ] mass: 15.999400 - symbol: O # 102 coordinates: [ 0.517215140000000, 0.554329250000000, 0.600411860000000 ] mass: 15.999400 - symbol: O # 103 coordinates: [ 0.481183650000000, 0.311239680000000, 0.522924810000000 ] mass: 15.999400 - symbol: O # 104 coordinates: [ 0.237349850000000, 0.211024220000000, 0.929368770000000 ] mass: 15.999400 - symbol: O # 105 coordinates: [ 0.994230860000000, 0.030841790000000, 0.742609550000000 ] mass: 15.999400 - symbol: O # 106 coordinates: [ 0.018816350000000, 0.688760320000000, 0.022924810000000 ] mass: 15.999400 - symbol: O # 107 coordinates: [ 0.017215140000000, 0.945670750000000, 0.399588140000000 ] mass: 15.999400 - symbol: O # 108 coordinates: [ 0.946454630000000, 0.831258180000000, 0.661820790000000 ] mass: 15.999400 - symbol: O # 109 coordinates: [ 0.535189800000000, 0.880775920000000, 0.383344720000000 ] mass: 15.999400 - symbol: O # 110 coordinates: [ 0.005769140000000, 0.969158210000000, 0.257390450000000 ] mass: 15.999400 - symbol: O # 111 coordinates: [ 0.482784860000000, 0.445670750000000, 0.399588140000000 ] mass: 15.999400 - symbol: O # 112 coordinates: [ 0.038381320000000, 0.904921210000000, 0.937742330000000 ] mass: 15.999400 - symbol: O # 113 coordinates: [ 0.232618180000000, 0.004927390000000, 0.826152020000000 ] mass: 15.999400 - symbol: O # 114 coordinates: [ 0.005769140000000, 0.530841790000000, 0.757390450000000 ] mass: 15.999400 - symbol: O # 115 coordinates: [ 0.518816350000000, 0.811239680000000, 0.977075190000000 ] mass: 15.999400 - symbol: O # 116 coordinates: [ 0.546190240000000, 0.788257180000000, 0.677537620000000 ] mass: 15.999400 - symbol: O # 117 coordinates: [ 0.453809760000000, 0.211742820000000, 0.322462380000000 ] mass: 15.999400 - symbol: O # 118 coordinates: [ 0.994230860000000, 0.469158210000000, 0.242609550000000 ] mass: 15.999400 - symbol: O # 119 coordinates: [ 0.505769140000000, 0.530841790000000, 0.742609550000000 ] mass: 15.999400 - symbol: O # 120 coordinates: [ 0.446454630000000, 0.831258180000000, 0.838179210000000 ] mass: 15.999400 - symbol: F # 121 coordinates: [ 0.820495700000000, 0.769427690000000, 0.417675480000000 ] mass: 18.998403 - symbol: F # 122 coordinates: [ 0.297506750000000, 0.560129800000000, 0.165103810000000 ] mass: 18.998403 - symbol: F # 123 coordinates: [ 0.797506750000000, 0.560129800000000, 0.334896190000000 ] mass: 18.998403 - symbol: F # 124 coordinates: [ 0.202493250000000, 0.060129800000000, 0.165103810000000 ] mass: 18.998403 - symbol: F # 125 coordinates: [ 0.679504300000000, 0.230572310000000, 0.917675480000000 ] mass: 18.998403 - symbol: F # 126 coordinates: [ 0.820495700000000, 0.730572310000000, 0.917675480000000 ] mass: 18.998403 - symbol: F # 127 coordinates: [ 0.297506750000000, 0.939870200000000, 0.665103810000000 ] mass: 18.998403 - symbol: F # 128 coordinates: [ 0.320495700000000, 0.730572310000000, 0.582324520000000 ] mass: 18.998403 - symbol: F # 129 coordinates: [ 0.702493250000000, 0.060129800000000, 0.334896190000000 ] mass: 18.998403 - symbol: F # 130 coordinates: [ 0.202493250000000, 0.439870200000000, 0.665103810000000 ] mass: 18.998403 - symbol: F # 131 coordinates: [ 0.320495700000000, 0.769427690000000, 0.082324520000000 ] mass: 18.998403 - symbol: F # 132 coordinates: [ 0.702493250000000, 0.439870200000000, 0.834896190000000 ] mass: 18.998403 - symbol: F # 133 coordinates: [ 0.679504300000000, 0.269427690000000, 0.417675480000000 ] mass: 18.998403 - symbol: F # 134 coordinates: [ 0.179504300000000, 0.269427690000000, 0.082324520000000 ] mass: 18.998403 - symbol: F # 135 coordinates: [ 0.797506750000000, 0.939870200000000, 0.834896190000000 ] mass: 18.998403 - symbol: F # 136 coordinates: [ 0.179504300000000, 0.230572310000000, 0.582324520000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.114502454476904, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.092618899790463, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.053131350410093 ] # c*unit_cell: lattice: - [ 8.733437240000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.796932399999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.821279570000002 ] # c points: - symbol: Ba # 1 coordinates: [ 0.745981210000000, 0.197429590000000, 0.781396730000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.245981210000000, 0.197429590000000, 0.718603270000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.255415330000000, 0.004336580000000, 0.026980570000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.755415330000000, 0.495663420000000, 0.973019430000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.254018790000000, 0.697429590000000, 0.718603270000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.754018790000000, 0.697429590000000, 0.781396730000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.254018790000000, 0.802570410000000, 0.218603270000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.755415330000000, 0.004336580000000, 0.473019430000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.744584670000000, 0.504336580000000, 0.473019430000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.754018790000000, 0.802570410000000, 0.281396730000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.745981210000000, 0.302570410000000, 0.281396730000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.244584670000000, 0.504336580000000, 0.026980570000000 ] mass: 137.327000 reduced_to: 12 - symbol: Ba # 13 coordinates: [ 0.245981210000000, 0.302570410000000, 0.218603270000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.744584670000000, 0.995663420000000, 0.973019430000000 ] mass: 137.327000 reduced_to: 14 - symbol: Ba # 15 coordinates: [ 0.244584670000000, 0.995663420000000, 0.526980570000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.255415330000000, 0.495663420000000, 0.526980570000000 ] mass: 137.327000 reduced_to: 16 - symbol: Ti # 17 coordinates: [ 0.048967150000000, 0.735802270000000, 0.922853190000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.970434110000000, 0.041554040000000, 0.161720690000000 ] mass: 47.867000 reduced_to: 18 - symbol: Ti # 19 coordinates: [ 0.970434110000000, 0.458445960000000, 0.661720690000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.951032850000000, 0.264197730000000, 0.077146810000000 ] mass: 47.867000 reduced_to: 20 - symbol: Ti # 21 coordinates: [ 0.029565890000000, 0.958445960000000, 0.838279310000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.451032850000000, 0.264197730000000, 0.422853190000000 ] mass: 47.867000 reduced_to: 22 - symbol: Ti # 23 coordinates: [ 0.548967150000000, 0.735802270000000, 0.577146810000000 ] mass: 47.867000 reduced_to: 23 - symbol: Ti # 24 coordinates: [ 0.451032850000000, 0.235802270000000, 0.922853190000000 ] mass: 47.867000 reduced_to: 24 - symbol: Ti # 25 coordinates: [ 0.548967150000000, 0.764197730000000, 0.077146810000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 26 coordinates: [ 0.529565890000000, 0.541554040000000, 0.161720690000000 ] mass: 47.867000 reduced_to: 26 - symbol: Ti # 27 coordinates: [ 0.529565890000000, 0.958445960000000, 0.661720690000000 ] mass: 47.867000 reduced_to: 27 - symbol: Ti # 28 coordinates: [ 0.029565890000000, 0.541554040000000, 0.338279310000000 ] mass: 47.867000 reduced_to: 28 - symbol: Ti # 29 coordinates: [ 0.951032850000000, 0.235802270000000, 0.577146810000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 30 coordinates: [ 0.470434110000000, 0.041554040000000, 0.338279310000000 ] mass: 47.867000 reduced_to: 30 - symbol: Ti # 31 coordinates: [ 0.048967150000000, 0.764197730000000, 0.422853190000000 ] mass: 47.867000 reduced_to: 31 - symbol: Ti # 32 coordinates: [ 0.470434110000000, 0.458445960000000, 0.838279310000000 ] mass: 47.867000 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.582643100000000, 0.017844450000000, 0.169213770000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.417356900000000, 0.982155550000000, 0.830786230000000 ] mass: 28.085500 reduced_to: 34 - 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