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{
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{
"id": "jvasp-34813",
"created_at": "2022-09-04T14:37:11.890048Z",
"updated_at": "2022-09-04T14:37:11.890064Z",
"structure_string": "Li2 Mn4 O8\n1.0\n4.971963 -0.000000 2.870565\n1.657321 4.687612 2.870565\n-0.000000 -0.000000 5.741129\nLi Mn O\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Li\n0.874999 0.875000 0.874999 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 -0.000001 Mn\n0.262316 0.262317 0.713049 O\n0.737683 0.737683 0.737683 O\n0.737683 0.737683 0.286950 O\n0.262316 0.713049 0.262316 O\n0.262316 0.262317 0.262316 O\n0.286951 0.737683 0.737683 O\n0.737683 0.286951 0.737683 O\n0.713049 0.262317 0.262316 O\n",
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{
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"structure_string": "Ti5 Pb5 O14\n1.0\n-4.008047 7.778486 0.002205\n4.002036 3.885538 -4.150419\n-4.005514 0.000845 -4.152194\nTi Pb O\n5 5 14\ndirect\n0.601511 0.296228 0.212176 Ti\n0.405827 0.685217 0.821578 Ti\n0.798657 0.903717 0.604853 Ti\n0.994112 0.511699 0.004009 Ti\n0.190600 0.122894 0.384318 Ti\n0.795527 0.416767 0.627291 Pb\n0.392028 0.207947 0.813232 Pb\n0.201702 0.637722 0.432800 Pb\n0.576879 0.815142 0.245830 Pb\n0.989394 0.015774 0.013870 Pb\n0.110564 0.281733 0.157079 O\n0.413576 0.167319 0.270026 O\n0.813626 0.372011 0.059846 O\n0.608525 0.776697 0.661981 O\n0.115947 0.267399 0.668866 O\n0.211956 0.580597 0.856933 O\n0.912116 0.676669 0.762473 O\n0.515293 0.468658 0.477222 O\n0.510932 0.473306 0.975252 O\n0.712711 0.074993 0.367345 O\n0.306035 0.888721 0.048894 O\n0.711820 0.078106 0.864753 O\n0.908465 0.679471 0.266640 O\n0.014908 0.975808 0.464615 O\n",
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{
"id": "jvasp-102331",
"created_at": "2022-09-04T14:36:34.970106Z",
"updated_at": "2022-09-04T14:36:34.970130Z",
"structure_string": "Mo1 Pt1\n1.0\n2.812373 0.000000 0.000000\n-1.406187 2.435586 0.000000\n0.000000 0.000000 4.540236\nMo Pt\n1 1\ndirect\n0.666666 0.333334 -0.000000 Mo\n0.333333 0.666668 0.500000 Pt\n",
"nsites": 2,
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"elements": [
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"density": 15.539000700167886,
"density_atomic": 0.06430950678877903,
"volume": 31.099600974532237,
"volume_molar": 9.364308732423314,
"formula_full": "Mo1 Pt1",
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{
"id": "jvasp-34542",
"created_at": "2022-09-04T14:37:09.420765Z",
"updated_at": "2022-09-04T14:37:09.420786Z",
"structure_string": "C4 O8\n1.0\n4.771648 -0.000000 0.000000\n-0.000000 5.776692 0.000000\n0.000000 0.000000 6.230748\nC O\n4 8\ndirect\n0.500000 0.750000 0.852688 C\n0.000000 0.750000 0.352688 C\n0.000000 0.250000 0.647313 C\n0.500000 0.250000 0.147313 C\n0.704527 0.137476 0.146307 O\n0.295474 0.362524 0.146307 O\n0.795474 0.137476 0.646307 O\n0.204527 0.862523 0.353694 O\n0.204527 0.362524 0.646307 O\n0.795474 0.637476 0.353694 O\n0.704527 0.637476 0.853694 O\n0.295474 0.862523 0.853694 O\n",
"nsites": 12,
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"elements": [
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"density": 1.7020320166922567,
"density_atomic": 0.069870435152112,
"volume": 171.74646148797132,
"volume_molar": 8.619011384270685,
"formula_full": "C4 O8",
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"spacegroup": 60
},
{
"id": "jvasp-44608",
"created_at": "2022-09-04T14:38:29.278986Z",
"updated_at": "2022-09-04T14:38:29.279011Z",
"structure_string": "Li6 Cr2 Si2 B2 O14\n1.0\n0.000000 5.054238 0.047184\n6.243640 0.000000 0.000000\n0.000000 -0.782266 -8.237056\nLi Cr Si B O\n6 2 2 2 14\ndirect\n0.234594 0.750000 0.102463 Li\n0.740214 0.002810 0.246457 Li\n0.740214 0.497190 0.246457 Li\n0.259786 0.502810 0.753544 Li\n0.259786 0.997190 0.753544 Li\n0.765406 0.250000 0.897538 Li\n0.202429 0.250000 0.314326 Cr\n0.797571 0.750000 0.685675 Cr\n0.727209 0.250000 0.572587 Si\n0.272791 0.750000 0.427414 Si\n0.295584 0.250000 0.034770 B\n0.704416 0.750000 0.965231 B\n0.516573 0.750000 0.826456 O\n0.817737 0.051131 0.697160 O\n0.817737 0.448869 0.697160 O\n0.403438 0.250000 0.522474 O\n0.128651 0.750000 0.594056 O\n0.871349 0.250000 0.405945 O\n0.631705 0.750000 0.117142 O\n0.182263 0.551131 0.302841 O\n0.182263 0.948869 0.302841 O\n0.483426 0.250000 0.173545 O\n0.037481 0.250000 0.081352 O\n0.962519 0.750000 0.918649 O\n0.596561 0.750000 0.477527 O\n0.368295 0.250000 0.882859 O\n",
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],
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"formula_full": "Li6 Cr2 Si2 B2 O14",
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{
"id": "jvasp-74367",
"created_at": "2022-09-04T14:35:57.794576Z",
"updated_at": "2022-09-04T14:35:57.794595Z",
"structure_string": "Hf2 Be1 Zn1\n1.0\n-2.272337 2.272337 3.213455\n2.272337 -2.272337 3.213455\n2.272337 2.272337 -3.213455\nHf Be Zn\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.499999 0.499999 0.000000 Hf\n0.750000 0.250000 0.500001 Be\n0.250000 0.750000 0.500001 Zn\n",
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"formula_full": "Hf2 Be1 Zn1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-36429",
"created_at": "2022-09-04T14:37:29.455742Z",
"updated_at": "2022-09-04T14:37:29.455776Z",
"structure_string": "Cr1 Co1\n1.0\n2.841945 -0.000000 -0.000000\n0.000000 2.841945 -0.000000\n0.000000 -0.000000 2.841945\nCr Co\n1 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.499999 0.499999 0.499999 Co\n",
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},
{
"id": "jvasp-8800",
"created_at": "2022-09-04T14:36:31.885984Z",
"updated_at": "2022-09-04T14:36:31.886018Z",
"structure_string": "H4 N1 Cl1\n1.0\n3.821406 -0.000000 0.000000\n-0.000000 3.821406 0.000000\n0.000000 -0.000000 3.821406\nH N Cl\n4 1 1\ndirect\n0.157862 0.157862 0.842139 H\n0.157862 0.842139 0.157862 H\n0.842139 0.157862 0.157862 H\n0.842139 0.842139 0.842139 H\n0.000000 0.000000 0.000000 N\n0.500001 0.500001 0.500001 Cl\n",
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},
{
"id": "jvasp-23556",
"created_at": "2022-09-04T14:37:34.508281Z",
"updated_at": "2022-09-04T14:37:34.508314Z",
"structure_string": "Ti4 Co4 Si4\n1.0\n3.724126 -0.000000 0.000000\n-0.000000 6.134619 0.000000\n0.000000 0.000000 6.890021\nTi Co Si\n4 4 4\ndirect\n0.250000 0.014205 0.807234 Ti\n0.750001 0.485795 0.307234 Ti\n0.250000 0.514206 0.692765 Ti\n0.750001 0.985795 0.192765 Ti\n0.250000 0.645589 0.066691 Co\n0.750001 0.354411 0.933309 Co\n0.250000 0.145589 0.433309 Co\n0.750001 0.854411 0.566691 Co\n0.750001 0.727503 0.887744 Si\n0.250000 0.772497 0.387744 Si\n0.750001 0.227503 0.612256 Si\n0.250000 0.272497 0.112256 Si\n",
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{
"id": "jvasp-118029",
"created_at": "2022-09-04T14:38:49.130291Z",
"updated_at": "2022-09-04T14:38:49.130306Z",
"structure_string": "H4 N1 Cl1\n1.0\n3.805314 0.000000 0.000000\n-0.000000 3.805314 0.000000\n-0.000000 -0.000000 3.805314\nH N Cl\n4 1 1\ndirect\n0.157999 0.157999 0.842000 H\n0.157999 0.842000 0.157999 H\n0.842000 0.157999 0.157999 H\n0.842000 0.842000 0.842000 H\n0.000000 0.000000 0.000000 N\n0.499999 0.499999 0.499999 Cl\n",
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{
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"structure_string": "Na2 P2 H6 N2 O6\n1.0\n0.000000 5.785888 0.000058\n5.946822 0.000000 0.000000\n0.000000 -2.892915 -5.010744\nNa P H N O\n2 2 6 2 6\ndirect\n-0.000000 0.493971 0.000001 Na\n0.000000 0.993971 -0.000001 Na\n0.666668 0.805124 0.333333 P\n0.333331 0.305124 0.666666 P\n0.154525 0.668248 0.505045 H\n0.350518 0.668248 0.845472 H\n0.494953 0.668248 0.649480 H\n0.505046 0.168248 0.350519 H\n0.649481 0.168248 0.154527 H\n0.845474 0.168248 0.494953 H\n0.666667 0.106775 0.333333 N\n0.333332 0.606775 0.666666 N\n0.147885 0.245195 0.773434 O\n0.773433 0.745195 0.625546 O\n0.852114 0.745194 0.226565 O\n0.374452 0.745195 0.147886 O\n0.226566 0.245195 0.374453 O\n0.625547 0.245195 0.852113 O\n",
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{
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"formula_full": "K4 Sr2 V8 O24",
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]
}