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"structure_string": "Mn4 H24 O12 F12\n1.0\n8.358652 0.000000 -1.462411\n0.000000 9.347799 0.000000\n0.043594 0.000000 6.361139\nMn H O F\n4 24 12 12\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.000000 0.500000 Mn\n0.328798 0.075917 0.544338 H\n0.171202 0.575917 0.455662 H\n0.828798 0.424083 0.544338 H\n0.262498 0.046063 0.296030 H\n0.237501 0.546063 0.703970 H\n0.737501 0.953938 0.703970 H\n0.762498 0.453937 0.296030 H\n0.015027 0.220205 0.759673 H\n0.484972 0.720205 0.240327 H\n0.984972 0.779795 0.240327 H\n0.515027 0.279795 0.759673 H\n0.671201 0.924083 0.455662 H\n0.368959 0.595831 0.124386 H\n0.038434 0.255549 0.242498 H\n0.461565 0.755549 0.757502 H\n0.538434 0.244451 0.242498 H\n0.214064 0.318181 0.240823 H\n0.961565 0.744451 0.757502 H\n0.785935 0.681819 0.759177 H\n0.714064 0.181819 0.240823 H\n0.631041 0.404169 0.875615 H\n0.868958 0.904169 0.124386 H\n0.285935 0.818181 0.759177 H\n0.131041 0.095831 0.875614 H\n0.467138 0.614565 0.230647 O\n0.231245 0.063100 0.436605 O\n0.268754 0.563100 0.563395 O\n0.768754 0.936900 0.563395 O\n0.731245 0.436900 0.436605 O\n0.032862 0.114565 0.769353 O\n0.967138 0.885435 0.230647 O\n0.603914 0.185354 0.161156 O\n0.896085 0.685354 0.838844 O\n0.396086 0.814646 0.838844 O\n0.103914 0.314646 0.161156 O\n0.532862 0.385435 0.769353 O\n0.091010 0.843001 0.650853 F\n0.408990 0.343001 0.349147 F\n0.520781 0.893835 0.257909 F\n0.979218 0.393835 0.742091 F\n0.479218 0.106165 0.742091 F\n0.295820 0.056459 0.037721 F\n0.204180 0.556459 0.962279 F\n0.704179 0.943541 0.962279 F\n0.795820 0.443541 0.037721 F\n0.591010 0.656999 0.650853 F\n0.020781 0.606165 0.257909 F\n0.908990 0.156999 0.349147 F\n",
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"structure_string": "Li3 Mn1 O2 F2\n1.0\n-0.000003 1.988879 1.988880\n-4.397091 0.029130 -4.006885\n-4.397091 -4.006883 0.029130\nLi Mn O F\n3 1 2 2\ndirect\n0.000132 0.500598 0.000537 Li\n0.000149 0.500564 0.500564 Li\n0.000131 0.000537 0.500598 Li\n0.000274 0.000639 0.000644 Mn\n0.500338 0.772490 0.228847 O\n0.500337 0.228848 0.772489 O\n0.525904 0.263463 0.263463 F\n0.474674 0.737846 0.737846 F\n",
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{
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"structure_string": "Na3 Li3 C3 O9\n1.0\n7.910079 -0.000000 -0.000000\n-3.955039 6.850329 0.000000\n0.000000 0.000000 4.560892\nNa Li C O\n3 3 3 9\ndirect\n0.666667 0.333333 0.000000 Na\n0.333333 0.666667 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.493998 0.506002 0.500000 Li\n0.012006 0.506002 0.500000 Li\n0.493998 0.987994 0.500000 Li\n0.000000 0.000000 0.000000 C\n0.666667 0.333333 0.500000 C\n0.333333 0.666667 0.500000 C\n0.644050 0.822025 0.000000 O\n0.488264 0.511736 0.000000 O\n0.177975 0.355950 0.000000 O\n0.905242 0.810483 0.000000 O\n0.023471 0.511736 0.000000 O\n0.905242 0.094759 0.000000 O\n0.488264 0.976529 0.000000 O\n0.177975 0.822025 0.000000 O\n0.189517 0.094759 0.000000 O\n",
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{
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"structure_string": "Li1 V1 Te3 O12\n1.0\n4.966346 -0.001572 0.000982\n-0.004918 5.299546 -0.024328\n-0.006267 -0.499465 7.282438\nLi V Te O\n1 1 3 12\ndirect\n0.501089 0.933752 0.795818 Li\n0.002835 0.004755 0.019924 V\n0.505156 0.495972 0.998552 Te\n0.007049 0.003209 0.504397 Te\n0.498734 0.499096 0.492991 Te\n0.690061 0.188255 0.933897 O\n0.818969 0.322566 0.568647 O\n0.184961 0.307619 0.057511 O\n0.646261 0.509348 0.248536 O\n0.361931 0.515977 0.744354 O\n0.178609 0.681787 0.420243 O\n0.877852 0.005537 0.248507 O\n0.298641 0.814198 0.048825 O\n0.134292 0.004972 0.746601 O\n0.324185 0.181459 0.420124 O\n0.794485 0.714616 0.932170 O\n0.674886 0.824483 0.565103 O\n",
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"chemical_system": "Li-O-Te-V",
"density": 5.482950782455098,
"density_atomic": 0.0887224021325989,
"volume": 191.6088788330243,
"volume_molar": 6.78762140704857,
"formula_full": "Li1 V1 Te3 O12",
"formula_reduced": "LiV(TeO4)3",
"formula_anonymous": "ABC3D12",
"energy_above_hull": 2.6270158529411765,
"spacegroup": 1
},
{
"id": "jvasp-88635",
"created_at": "2022-09-04T14:35:59.078907Z",
"updated_at": "2022-09-04T14:35:59.078932Z",
"structure_string": "Ca4 Al8 Si4 O24\n1.0\n9.321242 0.000000 -2.670246\n0.000000 8.711026 0.000000\n0.006271 0.000000 5.312089\nCa Al Si O\n4 8 4 24\ndirect\n-0.000000 0.315061 0.250000 Ca\n0.500000 0.807654 0.250000 Ca\n-0.000000 0.692347 0.750000 Ca\n0.500000 0.184939 0.750000 Ca\n0.784170 0.597695 0.211624 Al\n0.215829 0.597695 0.288375 Al\n0.715829 0.902305 0.788375 Al\n0.284170 0.902305 0.711624 Al\n-0.000000 0.906543 0.250000 Al\n0.500000 0.411254 0.250000 Al\n-0.000000 0.088746 0.750000 Al\n0.500000 0.593458 0.750000 Al\n0.792347 0.402244 0.717040 Si\n0.207652 0.402244 0.782959 Si\n0.707652 0.097756 0.282959 Si\n0.292348 0.097756 0.217040 Si\n0.613929 0.407648 0.628324 O\n0.356525 0.984101 0.471208 O\n0.366587 0.728103 0.816324 O\n0.096411 0.927187 0.614036 O\n0.145075 0.472617 0.015858 O\n0.132252 0.236766 0.685144 O\n0.386071 0.407648 0.871675 O\n0.643475 0.984101 0.028791 O\n0.633412 0.728103 0.683675 O\n0.903588 0.927187 0.885963 O\n0.143475 0.515900 0.528791 O\n0.596411 0.572814 0.114035 O\n0.403589 0.572814 0.385964 O\n0.645075 0.027384 0.515858 O\n0.632252 0.263234 0.185143 O\n0.886071 0.092352 0.371675 O\n0.856525 0.515900 0.971208 O\n0.866587 0.771897 0.316324 O\n0.867747 0.236766 0.814856 O\n0.354925 0.027384 0.984141 O\n0.367747 0.263234 0.314856 O\n0.113929 0.092352 0.128325 O\n0.133413 0.771897 0.183675 O\n0.854925 0.472617 0.484141 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.3578030892837765,
"density_atomic": 0.09270533125208852,
"volume": 431.47464616927147,
"volume_molar": 6.496002634006369,
"formula_full": "Ca4 Al8 Si4 O24",
"formula_reduced": "CaAl2SiO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.1331025620000004,
"spacegroup": 13
}
]
}