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{
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"structure_string": "Cd1 Hg1 Se4 C4 N4\n1.0\n4.201857 0.001945 1.150782\n2.104255 8.342248 0.576433\n-0.098552 0.001100 8.621562\nCd Hg Se C N\n1 1 4 4 4\ndirect\n0.750145 0.499890 0.499744 Cd\n-0.000040 -0.000000 0.000049 Hg\n0.466089 0.007490 0.719127 Se\n0.816252 0.718865 0.992819 Se\n0.526563 0.281075 0.007494 Se\n0.190702 0.992791 0.281324 Se\n0.227061 0.184647 0.643139 C\n0.130642 0.643182 0.815338 C\n0.588313 0.356891 0.184632 C\n0.053986 0.815346 0.356867 C\n0.074761 0.300424 0.593333 N\n0.332260 0.593507 0.699353 N\n0.624824 0.406525 0.300415 N\n0.968458 0.699365 0.406357 N\n",
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{
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"structure_string": "Rb1 Cd1 Ag3 C6 N6\n1.0\n6.873339 0.000000 0.000000\n-3.436670 5.952486 -0.000000\n-0.000000 0.000000 8.486904\nRb Cd Ag C N\n1 1 3 6 6\ndirect\n0.333333 0.666667 0.000000 Rb\n0.000000 0.000000 0.000000 Cd\n0.508212 0.016423 0.500000 Ag\n0.508212 0.491789 0.500000 Ag\n0.983577 0.491789 0.500000 Ag\n0.986589 0.344168 0.291909 C\n0.357579 0.344168 0.708090 C\n0.986589 0.642422 0.708090 C\n0.655832 0.642422 0.291909 C\n0.655832 0.013411 0.708090 C\n0.357579 0.013411 0.291909 C\n0.990499 0.262458 0.172095 N\n0.737542 0.728041 0.172095 N\n0.737542 0.009502 0.827904 N\n0.271960 0.262458 0.827904 N\n0.271960 0.009502 0.172095 N\n0.990499 0.728041 0.827904 N\n",
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{
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"updated_at": "2022-09-04T14:35:56.695882Z",
"structure_string": "Cu6 Bi2 Se4 Cl2 O16\n1.0\n6.390520 0.000000 0.000000\n-0.000000 7.214070 0.000000\n0.000000 0.000000 9.728592\nCu Bi Se Cl O\n6 2 4 2 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.750000 0.207424 0.750000 Cu\n0.250000 0.792576 0.250000 Cu\n0.750000 0.745169 0.750000 Bi\n0.250000 0.254831 0.250000 Bi\n0.250000 0.601184 0.941925 Se\n0.750000 0.398816 0.058075 Se\n0.750000 0.398816 0.441925 Se\n0.250000 0.601184 0.558075 Se\n0.750000 0.844259 0.250000 Cl\n0.250000 0.155741 0.750000 Cl\n0.038948 0.750124 0.583913 O\n0.250000 0.583611 0.118048 O\n0.750000 0.416389 0.881952 O\n0.961052 0.249876 0.083913 O\n0.461052 0.750124 0.916087 O\n0.538948 0.249876 0.416087 O\n0.038948 0.750124 0.916087 O\n0.750000 0.009501 0.886965 O\n0.461052 0.750124 0.583913 O\n0.961052 0.249876 0.416087 O\n0.250000 0.990499 0.386965 O\n0.750000 0.009501 0.613034 O\n0.250000 0.990499 0.113034 O\n0.750000 0.416389 0.618048 O\n0.538948 0.249876 0.083913 O\n0.250000 0.583611 0.381952 O\n",
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{
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"structure_string": "Ca4 Be4 P4 O16 F4\n1.0\n4.740154 0.000000 -0.055337\n0.000000 7.698695 0.000000\n-0.095413 0.000000 9.766301\nCa Be P O F\n4 4 4 16 4\ndirect\n0.004587 0.887737 0.670487 Ca\n0.995413 0.112263 0.329512 Ca\n0.004587 0.612262 0.170487 Ca\n0.995413 0.387737 0.829512 Ca\n0.452939 0.914328 0.161293 Be\n0.547061 0.414329 0.338706 Be\n0.547061 0.085671 0.838706 Be\n0.452939 0.585671 0.661293 Be\n0.476228 0.228576 0.581359 P\n0.523772 0.728576 0.918641 P\n0.476228 0.271424 0.081359 P\n0.523772 0.771423 0.418641 P\n0.336892 0.108873 0.146649 O\n0.315411 0.845456 0.306103 O\n0.684588 0.154543 0.693897 O\n0.654612 0.217299 0.957033 O\n0.654612 0.282701 0.457033 O\n0.345387 0.782701 0.042966 O\n0.246779 0.099370 0.539040 O\n0.753221 0.599370 0.960960 O\n0.663107 0.608872 0.353351 O\n0.315412 0.654543 0.806103 O\n0.345388 0.717299 0.542966 O\n0.684588 0.345456 0.193897 O\n0.663107 0.891127 0.853351 O\n0.336893 0.391127 0.646649 O\n0.246779 0.400629 0.039040 O\n0.753221 0.900629 0.460960 O\n0.214525 0.407454 0.326491 F\n0.214525 0.092546 0.826491 F\n0.785475 0.592546 0.673509 F\n0.785474 0.907453 0.173509 F\n",
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{
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"created_at": "2022-09-04T14:35:49.744635Z",
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"structure_string": "Rb1 Be2 B1 O3 F2\n1.0\n0.000000 -4.474434 0.000000\n-3.612381 2.237216 1.401757\n0.047379 0.000000 -7.019153\nRb Be B O F\n1 2 1 3 2\ndirect\n0.004943 0.000000 0.000000 Rb\n0.200345 0.390915 0.586387 Be\n0.809430 0.609085 0.413612 Be\n0.504894 -0.000000 0.500000 B\n0.813056 -0.000000 0.500000 O\n0.196716 0.691817 0.499984 O\n0.504898 0.308182 0.500015 O\n0.730449 0.451187 0.176837 F\n0.279262 0.548813 0.823162 F\n",
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{
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"structure_string": "K1 Co1 Au3 C6 N6\n1.0\n6.717009 -0.000000 0.000000\n-3.358505 5.817100 -0.000000\n0.000000 0.000000 7.597588\nK Co Au C N\n1 1 3 6 6\ndirect\n0.333333 0.666667 0.500000 K\n0.000000 0.000000 0.500000 Co\n0.503714 0.007427 0.000000 Au\n0.992573 0.496286 0.000000 Au\n0.503714 0.496286 0.000000 Au\n0.667493 0.659927 0.782619 C\n0.992435 0.332508 0.782619 C\n0.340073 0.332508 0.217382 C\n0.340073 0.007565 0.782619 C\n0.667493 0.007565 0.217382 C\n0.992436 0.659927 0.217382 C\n0.235704 0.003408 0.657989 N\n0.996593 0.764296 0.342011 N\n0.767704 0.003408 0.342011 N\n0.235704 0.232296 0.342011 N\n0.767704 0.764296 0.657989 N\n0.996593 0.232296 0.657989 N\n",
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"structure_string": "K2 Na2 Nd2 Nb2 O10\n1.0\n5.769467 -0.000000 0.000000\n0.000000 5.769467 0.000000\n0.000000 0.000000 8.303880\nK Na Nd Nb O\n2 2 2 2 10\ndirect\n0.250000 0.750000 0.000000 K\n0.750000 0.250000 0.000000 K\n0.250000 0.250000 0.757861 Na\n0.750000 0.750000 0.242139 Na\n0.250000 0.750000 0.500000 Nd\n0.750000 0.250000 0.500000 Nd\n0.250000 0.250000 0.255829 Nb\n0.750000 0.750000 0.744171 Nb\n0.981988 0.518013 0.671540 O\n0.518013 0.981988 0.671540 O\n0.250000 0.250000 0.030520 O\n0.481988 0.481988 0.328460 O\n0.981988 0.981988 0.671540 O\n0.750000 0.750000 0.969480 O\n0.518013 0.518013 0.671540 O\n0.018012 0.018012 0.328460 O\n0.481988 0.018012 0.328460 O\n0.018012 0.481988 0.328460 O\n",
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"created_at": "2022-09-04T14:36:02.762582Z",
"updated_at": "2022-09-04T14:36:02.762603Z",
"structure_string": "Li1 V1 P4 H4 O14\n1.0\n5.304672 0.143520 -0.015167\n2.611446 6.508044 -0.347920\n1.192485 0.346923 7.517687\nLi V P H O\n1 1 4 4 14\ndirect\n0.000000 0.000000 0.000000 Li\n0.000001 0.500000 0.000000 V\n0.332983 0.238609 0.314183 P\n0.372816 0.651168 0.226890 P\n0.627184 0.348831 0.773110 P\n0.667017 0.761390 0.685817 P\n0.055119 0.811481 0.446140 H\n0.673599 0.940778 0.338206 H\n0.326401 0.059221 0.661794 H\n0.944881 0.188518 0.553860 H\n0.823331 0.308095 0.911650 O\n0.653643 0.652083 0.156706 O\n0.579396 0.568012 0.683294 O\n0.759803 0.186173 0.619247 O\n0.382103 0.943811 0.753224 O\n0.617897 0.056188 0.246776 O\n0.216570 0.208813 0.501775 O\n0.420604 0.431987 0.316706 O\n0.346358 0.347916 0.843294 O\n0.176669 0.691904 0.088350 O\n0.783430 0.791186 0.498225 O\n0.133452 0.279855 0.179768 O\n0.240198 0.813825 0.380753 O\n0.866549 0.720144 0.820232 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.643702641552617,
"density_atomic": 0.0932399072606187,
"volume": 257.4005134187512,
"volume_molar": 6.458758847933286,
"formula_full": "Li1 V1 P4 H4 O14",
"formula_reduced": "LiVP4(H2O7)2",
"formula_anonymous": "ABC4D4E14",
"energy_above_hull": 3.159298966666667,
"spacegroup": 2
}
]
}