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{
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"updated_at": "2022-09-04T14:38:44.513053Z",
"structure_string": "Pr4 V4 O16\n1.0\n7.258733 0.000000 0.000000\n-0.000000 5.450148 3.908885\n-0.000000 0.043984 8.365353\nPr V O\n4 4 16\ndirect\n0.345714 0.824666 0.775973 Pr\n0.154286 0.824666 0.275973 Pr\n0.654285 0.175334 0.224026 Pr\n0.845714 0.175334 0.724026 Pr\n0.336448 0.316715 0.799389 V\n0.163552 0.316715 0.299389 V\n0.663552 0.683285 0.200610 V\n0.836447 0.683285 0.700610 V\n0.219088 0.617354 0.112519 O\n0.280912 0.617354 0.612519 O\n0.896188 0.651914 0.518074 O\n0.603811 0.651914 0.018074 O\n0.103811 0.348085 0.481925 O\n0.396189 0.348085 0.981925 O\n0.652269 0.884613 0.612411 O\n0.004106 0.822908 0.753372 O\n0.347730 0.115387 0.387589 O\n0.152269 0.115386 0.887589 O\n0.719087 0.382645 0.387481 O\n0.495894 0.822909 0.253372 O\n0.995894 0.177091 0.246628 O\n0.504106 0.177091 0.746628 O\n0.847730 0.884613 0.112411 O\n0.780912 0.382645 0.887481 O\n",
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{
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"structure_string": "Cd1 H16 C10 O4\n1.0\n3.855210 0.019031 -0.226362\n-0.552241 4.323129 -0.567902\n-0.249571 -0.028419 15.038359\nCd H C O\n1 16 10 4\ndirect\n0.480044 0.038907 0.147716 Cd\n0.503252 0.858316 0.526525 H\n0.212635 0.628690 0.921456 H\n0.808239 0.644161 0.966089 H\n0.927217 0.507223 0.764118 H\n0.509178 0.521008 0.801937 H\n0.644270 0.403810 0.603314 H\n0.221115 0.394294 0.639392 H\n0.366399 0.299622 0.440943 H\n0.936288 0.257422 0.474067 H\n0.011621 0.064715 0.853622 H\n0.602615 0.098548 0.895510 H\n0.752596 0.961134 0.690271 H\n0.334178 0.966173 0.728863 H\n0.276409 0.750405 0.362743 H\n0.852109 0.702520 0.396838 H\n0.081137 0.839022 0.563474 H\n0.135851 0.367486 0.029257 C\n-0.003941 0.485374 0.945341 C\n0.825867 0.231204 0.870600 C\n0.704784 0.362925 0.785774 C\n0.553454 0.114783 0.707359 C\n0.160637 0.131523 0.459587 C\n0.292740 -0.000190 0.543413 C\n0.056044 0.876938 0.379691 C\n0.902155 0.981163 0.295090 C\n0.427819 0.247932 0.623194 C\n0.403443 0.515523 0.078188 O\n0.968532 0.844893 0.217868 O\n0.688722 0.181581 0.299385 O\n-0.002036 0.108580 0.048823 O\n",
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{
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"structure_string": "Sn1 H20 C11 O4\n1.0\n5.140604 0.039453 -0.448142\n-0.092959 6.486453 -0.911936\n0.167084 0.042248 9.441153\nSn H C O\n1 20 11 4\ndirect\n0.912569 0.924884 0.106166 Sn\n0.174916 0.460960 0.510341 H\n0.287330 0.042928 0.309664 H\n-0.028104 0.086574 0.379691 H\n0.811574 0.575408 0.929159 H\n0.005708 0.742844 0.841857 H\n0.293534 0.602159 0.674333 H\n0.095634 0.264875 0.271286 H\n0.709374 0.674800 0.565206 H\n0.428068 0.773316 0.479513 H\n0.661729 0.788563 0.854300 H\n0.716807 0.379160 0.365389 H\n0.409596 0.029936 0.716538 H\n0.161642 0.092495 0.592455 H\n0.576383 0.220978 0.533415 H\n0.641193 0.354759 0.706509 H\n0.433189 0.459260 0.930379 H\n0.163863 0.402120 0.024667 H\n0.028931 0.390003 0.766673 H\n0.990494 0.149185 0.824699 H\n0.414703 0.464806 0.291014 H\n0.295950 0.337096 0.943267 C\n0.136829 0.259799 0.802592 C\n0.483357 0.307766 0.624517 C\n0.297434 0.160245 0.681341 C\n0.597072 0.514577 0.352663 C\n0.438872 0.160654 0.001510 C\n0.354001 0.502536 0.578698 C\n0.733703 0.650944 0.265397 C\n0.092375 0.104191 0.290961 C\n0.839342 0.732607 0.906278 C\n0.528916 0.630187 0.498504 C\n0.603139 0.803864 0.223055 O\n0.318647 0.994655 0.006363 O\n0.683130 0.186180 0.042046 O\n0.967169 0.622292 0.232363 O\n",
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"structure_string": "Ti1 B12\n1.0\n4.503351 -0.000000 2.600010\n1.501117 4.245800 2.600010\n-0.000000 -0.000000 5.200021\nTi B\n1 12\ndirect\n0.000000 0.000000 0.000000 Ti\n0.840004 0.500000 0.500000 B\n0.500000 0.500000 0.840004 B\n0.840004 0.159996 0.500000 B\n0.500000 0.840004 0.159995 B\n0.500000 0.159996 0.840004 B\n0.500000 0.840004 0.500000 B\n0.840004 0.500000 0.159996 B\n0.159996 0.840004 0.500000 B\n0.500000 0.159996 0.500000 B\n0.159996 0.500000 0.840004 B\n0.500000 0.500000 0.159996 B\n0.159996 0.500000 0.500000 B\n",
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"volume_molar": 8.33293105752249,
"formula_full": "V4 O4 F12",
"formula_reduced": "VOF3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.8133937094999999,
"spacegroup": 30
}
]
}