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{
"id": "mp-556885",
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{
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"structure_string": "Ca4 B10 H6 O22\n1.0\n-4.950334 -3.303066 2.291239\n4.950334 -3.303066 -2.291239\n4.996443 3.303066 10.239371\nCa B H O\n4 10 6 22\ndirect\n0.545585 0.644030 0.386234 Ca\n0.242205 0.840649 0.886234 Ca\n0.724100 0.545828 0.088814 Ca\n0.042986 0.364714 0.588814 Ca\n0.133663 0.448452 0.100088 B\n0.151635 0.966425 0.600088 B\n0.837630 0.011242 0.062994 B\n0.551752 0.225364 0.562994 B\n0.430233 0.895618 0.131913 B\n0.736295 0.701680 0.631913 B\n0.760996 0.851057 0.840527 B\n0.489470 0.079530 0.340527 B\n0.265791 0.171935 0.181412 B\n0.509477 0.915621 0.681412 B\n0.960538 0.825582 0.293804 H\n0.968222 0.333266 0.793804 H\n0.999559 0.584467 0.357494 H\n0.273026 0.357934 0.857494 H\n0.222191 0.692326 0.474614 H\n0.282288 0.252423 0.974614 H\n0.895643 0.263004 0.056007 O\n0.293003 0.160365 0.556007 O\n0.852174 0.656230 0.295385 O\n0.139156 0.443211 0.795385 O\n0.398901 0.099300 0.108447 O\n0.509147 0.709546 0.608447 O\n0.583476 0.855412 0.063113 O\n0.707701 0.479637 0.563113 O\n0.005577 0.010880 0.161530 O\n0.650650 0.155952 0.661530 O\n0.317319 0.417090 0.159576 O\n0.242486 0.842257 0.659576 O\n0.591703 0.923376 0.808533 O\n0.385157 0.216829 0.308533 O\n0.509818 0.918646 0.259515 O\n0.840869 0.749697 0.759515 O\n0.872984 0.884042 0.955332 O\n0.571291 0.082349 0.455332 O\n0.176614 0.671037 0.081906 O\n0.910870 0.905292 0.581906 O\n0.126666 0.543529 0.412582 O\n0.369054 0.285916 0.912582 O\n",
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"formula_full": "Ca4 B10 H6 O22",
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},
{
"id": "mp-1101818",
"created_at": "2022-09-04T14:42:47.372328Z",
"structure_string": "Ba2 La2 Ag2 Se6\n1.0\n2.203873 -7.182246 0.000000\n2.203873 7.182246 0.000000\n0.000000 0.000000 11.292947\nBa La Ag Se\n2 2 2 6\ndirect\n0.252559 0.747441 0.250000 Ba\n0.747441 0.252559 0.750000 Ba\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.532218 0.467782 0.250000 Ag\n0.467782 0.532218 0.750000 Ag\n0.640128 0.359871 0.441426 Se\n0.359872 0.640128 0.558574 Se\n0.640128 0.359871 0.058574 Se\n0.359872 0.640128 0.941426 Se\n0.921115 0.078885 0.250000 Se\n0.078885 0.921115 0.750000 Se\n",
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{
"id": "mp-31126",
"created_at": "2022-09-04T14:42:47.385979Z",
"structure_string": "Na6 Co2 O6\n1.0\n-5.788171 0.000000 0.000000\n0.484454 5.922633 0.000000\n-0.080867 -2.754036 -5.781687\nNa Co O\n6 2 6\ndirect\n0.937288 0.768932 0.554672 Na\n0.143596 0.233771 0.977689 Na\n0.856404 0.766229 0.022311 Na\n0.437020 0.743504 0.744311 Na\n0.062712 0.231068 0.445328 Na\n0.562980 0.256496 0.255689 Na\n0.359220 0.809730 0.311798 Co\n0.640780 0.190270 0.688202 Co\n0.256773 0.530209 0.344034 O\n0.743227 0.469791 0.655966 O\n0.246003 0.902148 0.100306 O\n0.308685 0.077423 0.625532 O\n0.753997 0.097852 0.899694 O\n0.691315 0.922577 0.374468 O\n",
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"formula_full": "Na6 Co2 O6",
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{
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"created_at": "2022-09-04T14:42:47.414952Z",
"structure_string": "Lu2 C1\n1.0\n5.963826 -1.756883 0.000000\n5.963826 1.756883 0.000000\n5.446266 0.000000 2.998674\nLu C\n2 1\ndirect\n0.240884 0.240884 0.240884 Lu\n0.759116 0.759116 0.759116 Lu\n0.500000 0.500000 0.500000 C\n",
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{
"id": "mp-1522554",
"created_at": "2022-09-04T14:42:47.454651Z",
"structure_string": "Sr1 Mn1 Nb1 Bi1 O6\n1.0\n0.000000 -4.080108 -4.080108\n4.080108 -0.000000 -4.080108\n4.080108 -4.080108 -0.000000\nSr Mn Nb Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 Bi\n0.745201 0.254799 0.254799 O\n0.254799 0.745201 0.745201 O\n0.745201 0.254799 0.745201 O\n0.254799 0.745201 0.254799 O\n0.745201 0.745201 0.254799 O\n0.254799 0.254799 0.745201 O\n",
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{
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"structure_string": "Mg16 Si12\n1.0\n5.859800 0.000000 0.000000\n2.277282 7.298900 0.000000\n1.330225 0.840989 12.422530\nMg Si\n16 12\ndirect\n0.994446 0.286173 0.977744 Mg\n0.502722 0.319359 0.895025 Mg\n0.678955 0.096457 0.467927 Mg\n0.587419 0.769840 0.243042 Mg\n0.922987 0.947821 0.814881 Mg\n0.393719 0.940748 0.914550 Mg\n0.858528 0.438316 0.406030 Mg\n0.079608 0.759501 0.364267 Mg\n0.920465 0.625009 0.592314 Mg\n0.310805 0.620845 0.730943 Mg\n0.797206 0.132191 0.231652 Mg\n0.253289 0.097278 0.351577 Mg\n0.505624 0.942130 0.674871 Mg\n0.710585 0.285309 0.662547 Mg\n0.540335 0.475661 0.108611 Mg\n0.053517 0.475808 0.175781 Mg\n0.179404 0.234511 0.572785 Si\n0.515205 0.782526 0.474531 Si\n0.201213 0.652328 0.967952 Si\n0.744993 0.030077 0.030874 Si\n0.774255 0.555463 0.801466 Si\n0.162454 0.293997 0.763185 Si\n0.406457 0.405514 0.326109 Si\n0.142828 0.849767 0.122714 Si\n0.402885 0.492072 0.507596 Si\n0.088980 0.933611 0.581989 Si\n0.788471 0.672918 0.978523 Si\n0.339478 0.103822 0.124642 Si\n",
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{
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"formula_full": "Nd4 Mg7 Ge6",
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{
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{
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"structure_string": "Te1 C16 I4 N2\n1.0\n9.224453 0.000000 0.000000\n-4.612226 4.612226 6.605115\n0.000000 -9.224453 0.000000\nTe C I N\n1 16 4 2\ndirect\n0.000000 0.000000 0.000000 Te\n0.316829 0.633658 0.693897 C\n0.316829 0.633658 0.939761 C\n0.693897 0.633658 0.316829 C\n0.939761 0.633658 0.316829 C\n0.683171 0.366342 0.306103 C\n0.683171 0.366342 0.060239 C\n0.306103 0.366342 0.683171 C\n0.060239 0.366342 0.683171 C\n0.393132 0.786264 0.692097 C\n0.393132 0.786264 0.094166 C\n0.692097 0.786264 0.393132 C\n0.094166 0.786264 0.393132 C\n0.606868 0.213736 0.307903 C\n0.606868 0.213736 0.905834 C\n0.307903 0.213736 0.606868 C\n0.905834 0.213736 0.606868 C\n0.312612 0.000000 0.687388 I\n0.687388 0.000000 0.312612 I\n0.687388 0.000000 0.687388 I\n0.312612 0.000000 0.312612 I\n0.250000 0.500000 0.750000 N\n0.750000 0.500000 0.250000 N\n",
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"elements": [
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"chemical_system": "C-I-N-Te",
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"density_atomic": 0.04092288166337964,
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"formula_full": "Te1 C16 I4 N2",
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{
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"volume": 612.3330279267266,
"volume_molar": 8.016425404721213,
"formula_full": "Ca2 H12 C12 Br4 O16",
"formula_reduced": "CaH6C6(BrO4)2",
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},
{
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"structure_string": "Y2 Co4 O8\n1.0\n5.334072 -3.059140 0.000000\n5.334072 3.059140 0.000000\n3.579627 0.000000 4.999693\nY Co O\n2 4 8\ndirect\n0.620901 0.620901 0.620901 Y\n0.379099 0.379099 0.379099 Y\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.757973 0.195386 0.757973 O\n0.242027 0.242027 0.804614 O\n0.804614 0.242027 0.242027 O\n0.234497 0.234497 0.234497 O\n0.757973 0.757973 0.195386 O\n0.242027 0.804614 0.242027 O\n0.195386 0.757973 0.757973 O\n0.765503 0.765503 0.765503 O\n",
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"volume": 163.1667111295669,
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"formula_full": "Y2 Co4 O8",
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]
}