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{
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{
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{
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{
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"structure_string": "Ca4 Ti4 Ge4 O20\n1.0\n8.965938 0.000000 0.000000\n0.000000 6.771380 0.000000\n0.000000 2.995357 6.632911\nCa Ti Ge O\n4 4 4 20\ndirect\n0.424904 0.749849 0.243635 Ca\n0.924904 0.250151 0.256365 Ca\n0.575096 0.250151 0.756365 Ca\n0.075096 0.749849 0.743635 Ca\n0.245935 0.250988 0.014259 Ti\n0.745935 0.749012 0.485741 Ti\n0.754065 0.749012 0.985741 Ti\n0.254065 0.250988 0.514259 Ti\n0.431622 0.751446 0.747684 Ge\n0.931622 0.248554 0.752316 Ge\n0.568378 0.248554 0.252316 Ge\n0.068378 0.751446 0.247684 Ge\n0.458717 0.146756 0.107140 O\n0.958717 0.853244 0.392860 O\n0.541283 0.853244 0.892860 O\n0.041283 0.146756 0.607140 O\n0.039897 0.354304 0.894967 O\n0.539897 0.645696 0.605033 O\n0.960103 0.645696 0.105033 O\n0.460103 0.354304 0.394967 O\n0.305942 0.942786 0.580153 O\n0.805942 0.057214 0.919847 O\n0.694058 0.057214 0.419847 O\n0.194058 0.942786 0.080153 O\n0.316945 0.248982 0.749750 O\n0.816945 0.751018 0.750250 O\n0.683055 0.751018 0.250250 O\n0.183055 0.248982 0.249750 O\n0.306063 0.560311 0.916002 O\n0.806063 0.439689 0.583998 O\n0.693937 0.439689 0.083998 O\n0.193937 0.560311 0.416002 O\n",
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{
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"structure_string": "Rb4 Fe2 O2 F10\n1.0\n4.726147 4.071450 0.000000\n-4.726147 4.071450 0.000000\n0.000000 0.000000 8.620117\nRb Fe O F\n4 2 2 10\ndirect\n0.720181 0.279819 0.000000 Rb\n0.720181 0.279819 0.500000 Rb\n0.279819 0.720181 0.000000 Rb\n0.279819 0.720181 0.500000 Rb\n0.222425 0.222425 0.750000 Fe\n0.777575 0.777575 0.250000 Fe\n0.996785 0.996785 0.750000 O\n0.003215 0.003215 0.250000 O\n0.452338 0.452338 0.750000 F\n0.547662 0.547662 0.250000 F\n0.568837 0.976380 0.250000 F\n0.023620 0.431163 0.750000 F\n0.431163 0.023620 0.750000 F\n0.976380 0.568837 0.250000 F\n0.210607 0.210607 0.971619 F\n0.789393 0.789393 0.028381 F\n0.210607 0.210607 0.528381 F\n0.789393 0.789393 0.471619 F\n",
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{
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"structure_string": "Mg4 Ta2 V2 O12\n1.0\n7.555116 0.000000 0.000000\n0.000000 5.222228 0.000000\n0.000000 0.028908 5.444908\nMg Ta V O\n4 2 2 12\ndirect\n0.750000 0.995779 0.041975 Mg\n0.750000 0.516784 0.565092 Mg\n0.250000 0.483216 0.434908 Mg\n0.250000 0.004221 0.958025 Mg\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.430713 0.171581 0.188684 O\n0.569222 0.686830 0.321131 O\n0.569287 0.828419 0.811316 O\n0.069222 0.313170 0.678869 O\n0.250000 0.864240 0.556793 O\n0.430778 0.313170 0.678869 O\n0.930778 0.686830 0.321131 O\n0.069287 0.171581 0.188684 O\n0.750000 0.382389 0.941868 O\n0.930713 0.828419 0.811316 O\n0.250000 0.617611 0.058132 O\n0.750000 0.135760 0.443207 O\n",
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{
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{
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"id": "mp-1196074",
"created_at": "2022-09-04T14:42:02.148654Z",
"structure_string": "Zn1 Fe2 H28 S4 O30\n1.0\n-6.377967 0.000000 0.000000\n1.183640 6.403514 0.000000\n-0.006813 -1.190593 -15.511887\nZn Fe H S O\n1 2 28 4 30\ndirect\n0.000000 0.000000 0.000000 Zn\n0.593358 0.336268 0.679859 Fe\n0.406642 0.663732 0.320141 Fe\n0.799196 0.339073 0.989344 H\n0.200804 0.660927 0.010656 H\n0.848214 0.258700 0.892703 H\n0.151786 0.741300 0.107297 H\n0.323119 0.263416 0.936930 H\n0.676881 0.736584 0.063070 H\n0.371328 0.034926 0.907653 H\n0.628672 0.965074 0.092347 H\n0.239542 0.184541 0.139073 H\n0.760458 0.815459 0.860927 H\n0.009796 0.249674 0.156889 H\n0.990204 0.750326 0.843111 H\n0.967889 0.377115 0.760051 H\n0.032111 0.622885 0.239949 H\n0.902889 0.136524 0.720473 H\n0.097111 0.863476 0.279527 H\n0.464306 0.953720 0.745321 H\n0.535694 0.046280 0.254679 H\n0.279906 0.003899 0.684405 H\n0.720094 0.996101 0.315595 H\n0.792582 0.282667 0.522890 H\n0.207418 0.717333 0.477110 H\n0.718325 0.061009 0.561217 H\n0.281675 0.938991 0.438783 H\n0.302839 0.304988 0.550466 H\n0.697161 0.695012 0.449534 H\n0.246176 0.487308 0.616209 H\n0.753824 0.512692 0.383791 H\n0.360343 0.594751 0.833957 S\n0.639657 0.405249 0.166043 S\n0.910274 0.761754 0.613338 S\n0.089726 0.238246 0.386662 S\n0.479138 0.436381 0.789522 O\n0.520862 0.563619 0.210478 O\n0.154655 0.584680 0.787397 O\n0.845345 0.415320 0.212603 O\n0.488510 0.810903 0.830137 O\n0.511490 0.189097 0.169863 O\n0.332928 0.539705 0.923620 O\n0.667072 0.460295 0.076380 O\n0.763791 0.618125 0.668227 O\n0.236209 0.381875 0.331773 O\n0.075835 0.652086 0.575649 O\n0.924165 0.347914 0.424351 O\n0.778725 0.826473 0.544597 O\n0.221275 0.173527 0.455403 O\n0.008670 0.948238 0.670211 O\n0.991330 0.051762 0.329789 O\n0.888850 0.259516 0.953149 O\n0.111150 0.740484 0.046851 O\n0.305663 0.116405 0.952032 O\n0.694337 0.883595 0.047968 O\n0.092105 0.170339 0.117218 O\n0.907895 0.829661 0.882782 O\n0.844131 0.257434 0.749049 O\n0.155869 0.742566 0.250951 O\n0.437042 0.036620 0.696088 O\n0.562958 0.963380 0.303912 O\n0.700897 0.211785 0.567532 O\n0.299103 0.788215 0.432468 O\n0.335144 0.377247 0.609374 O\n0.664856 0.622753 0.390626 O\n",
"nsites": 65,
"nelements": 5,
"elements": [
"Zn",
"Fe",
"H",
"S",
"O"
],
"chemical_system": "Fe-H-O-S-Zn",
"density": 2.1324320135021626,
"density_atomic": 0.10260017300276963,
"volume": 633.5271968619912,
"volume_molar": 5.8695230073709865,
"formula_full": "Zn1 Fe2 H28 S4 O30",
"formula_reduced": "ZnFe2H28(S2O15)2",
"formula_anonymous": "AB2C4D28E30",
"energy": -374.22162663,
"energy_per_atom": -5.757255794307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.09962663,
"band_gap": 1.6923,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9995037,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.820000Z",
"spacegroup": 2
},
{
"id": "mp-1235432",
"created_at": "2022-09-04T14:42:02.206578Z",
"structure_string": "Li1 Yb4 Ti2 O10\n1.0\n0.293078 5.084541 -0.405202\n-5.776046 2.218677 0.136803\n-3.318105 -0.678006 7.523614\nLi Yb Ti O\n1 4 2 10\ndirect\n0.568225 0.266855 0.015306 Li\n0.732791 0.658032 0.771820 Yb\n0.688734 0.750019 0.289194 Yb\n0.295724 0.276042 0.684914 Yb\n0.204358 0.326492 0.229468 Yb\n0.963548 0.014001 0.489110 Ti\n0.060657 0.978707 0.958601 Ti\n0.849413 0.739126 0.027531 O\n0.411038 0.922235 0.474744 O\n0.008415 0.674710 0.586581 O\n0.714684 0.279220 0.825825 O\n0.282672 0.680020 0.193183 O\n0.962200 0.336353 0.435884 O\n0.553892 0.077158 0.529848 O\n0.197106 0.915284 0.783133 O\n0.262314 0.171034 0.009070 O\n0.812980 0.094713 0.249358 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Li",
"Yb",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti-Yb",
"density": 7.239897254724648,
"density_atomic": 0.07762589597784114,
"volume": 218.99908253365308,
"volume_molar": 7.757901772520684,
"formula_full": "Li1 Yb4 Ti2 O10",
"formula_reduced": "LiYb4Ti2O10",
"formula_anonymous": "AB2C4D10",
"energy": -124.61680461,
"energy_per_atom": -7.330400271176471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.96680461,
"band_gap": 0.8053,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0001926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.501000Z",
"spacegroup": 1
}
]
}