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{
"id": "jvasp-93351",
"created_at": "2022-09-04T14:36:13.802775Z",
"updated_at": "2022-09-04T14:36:13.802806Z",
"structure_string": "Hf4 Al2\n1.0\n-0.000000 0.000000 -5.209179\n-3.416189 3.416189 -2.604590\n3.416189 3.416189 -2.604590\nHf Al\n4 2\ndirect\n0.349342 0.500000 0.801315 Hf\n0.650658 0.500000 0.198685 Hf\n0.849342 0.801315 0.500000 Hf\n0.150658 0.198685 0.500000 Hf\n0.750000 -0.000000 -0.000000 Al\n0.250000 -0.000000 -0.000000 Al\n",
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{
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"structure_string": "Hf4 Al2\n1.0\n4.541488 0.000000 2.551977\n2.270744 4.830981 1.275988\n-0.095859 0.000000 5.487587\nHf Al\n4 2\ndirect\n0.650662 0.198677 0.500001 Hf\n0.849338 0.500000 0.801324 Hf\n0.349338 0.801323 0.500001 Hf\n0.150661 0.500000 0.198677 Hf\n0.750000 -0.000000 0.000000 Al\n0.250000 -0.000000 0.000000 Al\n",
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{
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"structure_string": "Zr1 Be1 Fe4\n1.0\n-0.000000 3.358303 3.358303\n3.358303 -0.000000 3.358303\n3.358303 3.358303 -0.000000\nZr Be Fe\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Zr\n0.000000 0.000000 0.000000 Be\n0.120783 0.626405 0.626405 Fe\n0.626405 0.626405 0.626405 Fe\n0.626405 0.120783 0.626405 Fe\n0.626405 0.626405 0.120783 Fe\n",
"nsites": 6,
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"formula_full": "Zr1 Be1 Fe4",
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{
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"created_at": "2022-09-04T14:38:40.189685Z",
"updated_at": "2022-09-04T14:38:40.189717Z",
"structure_string": "Al1 H1 N2\n1.0\n2.819239 0.000000 0.000000\n0.000000 2.819239 0.000000\n0.000000 0.000000 4.028339\nAl H N\n1 1 2\ndirect\n0.500000 0.500000 0.468999 Al\n0.000000 0.000000 0.164766 H\n0.000000 0.000000 0.423012 N\n0.500000 0.500000 0.953224 N\n",
"nsites": 4,
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"elements": [
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"density": 2.904488411540169,
"density_atomic": 0.12493099278741934,
"volume": 32.017675604374155,
"volume_molar": 4.8203737324389815,
"formula_full": "Al1 H1 N2",
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"spacegroup": 99
},
{
"id": "jvasp-90121",
"created_at": "2022-09-04T14:36:14.550486Z",
"updated_at": "2022-09-04T14:36:14.550509Z",
"structure_string": "Ti4 H5\n1.0\n4.229037 0.000000 0.000000\n0.000000 4.229037 0.000000\n0.000000 0.000000 4.581202\nTi H\n4 5\ndirect\n0.242982 0.257019 0.253659 Ti\n0.757019 0.742982 0.253659 Ti\n0.757019 0.257019 0.746341 Ti\n0.242982 0.742982 0.746341 Ti\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.500000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n",
"nsites": 9,
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"elements": [
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"volume": 81.93367055319476,
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"formula_full": "Ti4 H5",
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"formula_anonymous": "A4B5",
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"spacegroup": 111
},
{
"id": "jvasp-119407",
"created_at": "2022-09-04T14:38:32.620168Z",
"updated_at": "2022-09-04T14:38:32.620197Z",
"structure_string": "Ca1 B2 H10 N2\n1.0\n5.009719 0.110219 0.296338\n3.128358 3.914436 0.296338\n0.034065 0.016847 6.305270\nCa B H N\n1 2 10 2\ndirect\n0.448141 0.551859 0.000000 Ca\n0.790020 0.865404 0.216345 B\n0.134596 0.209981 0.783655 B\n0.571960 0.693486 0.423527 H\n0.306515 0.428040 0.576474 H\n0.630778 0.060258 0.682559 H\n0.939743 0.369222 0.317442 H\n0.037052 0.807327 0.305283 H\n0.192673 0.962949 0.694718 H\n0.836361 0.469940 0.742814 H\n0.530061 0.163638 0.257187 H\n0.849511 0.857592 0.020415 H\n0.142408 0.150490 0.979585 H\n0.716369 0.616333 0.284247 N\n0.383667 0.283631 0.715754 N\n",
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"elements": [
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],
"chemical_system": "B-Ca-H-N",
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"density_atomic": 0.12353215077252823,
"volume": 121.42587906221239,
"volume_molar": 4.874958237462533,
"formula_full": "Ca1 B2 H10 N2",
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{
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"created_at": "2022-09-04T14:35:57.705689Z",
"updated_at": "2022-09-04T14:35:57.705702Z",
"structure_string": "B2 Sb1 As1\n1.0\n-0.000000 3.196852 3.196852\n3.196852 -0.000000 3.196852\n3.196852 3.196852 -0.000000\nB Sb As\n2 1 1\ndirect\n0.000000 0.000000 0.000000 B\n0.250000 0.250000 0.250000 B\n0.749999 0.749999 0.749999 Sb\n0.500000 0.500000 0.500000 As\n",
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],
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"volume": 65.34277708776403,
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"formula_full": "B2 Sb1 As1",
"formula_reduced": "B2SbAs",
"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-60794",
"created_at": "2022-09-04T14:35:42.955238Z",
"updated_at": "2022-09-04T14:35:42.955270Z",
"structure_string": "Ca1 B2 H10 N2\n1.0\n2.132107 4.557572 0.013859\n-2.132107 4.557572 0.013859\n0.000000 0.378571 6.328609\nCa B H N\n1 2 10 2\ndirect\n0.600110 0.399889 0.000000 Ca\n0.256644 0.085991 0.784243 B\n0.914008 0.743355 0.215758 B\n0.007884 0.144694 0.696331 H\n0.855306 -0.007885 0.303669 H\n0.212318 0.485795 0.257484 H\n0.514205 0.787681 0.742516 H\n0.199586 0.093455 0.979658 H\n0.906544 0.800414 0.020342 H\n0.476161 0.255030 0.578294 H\n0.744970 0.523839 0.421706 H\n0.419583 0.891094 0.316210 H\n0.108906 0.580417 0.683791 H\n0.330713 0.332943 0.716280 N\n0.667056 0.669286 0.283721 N\n",
"nsites": 15,
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"elements": [
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"density": 1.3475550547835162,
"density_atomic": 0.12198023641826275,
"volume": 122.97074051050303,
"volume_molar": 4.936980724771224,
"formula_full": "Ca1 B2 H10 N2",
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"formula_anonymous": "AB2C2D10",
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"spacegroup": 5
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{
"id": "jvasp-48232",
"created_at": "2022-09-04T14:35:44.608969Z",
"updated_at": "2022-09-04T14:35:44.608994Z",
"structure_string": "Li1 Mn7 O12\n1.0\n4.969881 0.019429 -0.069343\n2.486976 4.302911 0.069343\n-0.916316 1.580819 9.664281\nLi Mn O\n1 7 12\ndirect\n0.928693 0.928693 0.750000 Li\n0.072940 0.072940 0.250000 Mn\n0.254861 0.254861 0.750000 Mn\n0.418251 0.418251 0.250000 Mn\n0.579459 0.579459 0.750000 Mn\n0.520072 -0.001037 0.509680 Mn\n0.744485 0.744485 0.250000 Mn\n-0.001037 0.520073 0.990320 Mn\n0.710190 0.455791 0.143619 O\n0.625860 0.854117 0.862609 O\n0.455791 0.710190 0.356381 O\n0.776736 0.032458 0.360405 O\n0.244581 0.966230 0.636704 O\n0.032458 0.776736 0.139595 O\n0.346015 0.144183 0.139698 O\n0.299297 0.527134 0.856220 O\n0.966229 0.244581 0.863296 O\n0.144183 0.346015 0.360302 O\n0.527134 0.299297 0.643780 O\n0.854116 0.625860 0.637390 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.723899830164587,
"density_atomic": 0.09750808608914242,
"volume": 205.11119438562142,
"volume_molar": 6.1760424202096695,
"formula_full": "Li1 Mn7 O12",
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"formula_anonymous": "AB7C12",
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"spacegroup": 5
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{
"id": "jvasp-106093",
"created_at": "2022-09-04T14:36:07.054215Z",
"updated_at": "2022-09-04T14:36:07.054237Z",
"structure_string": "Dy1 Er1 Mn4\n1.0\n4.389576 0.000000 2.534323\n1.463192 4.138533 2.534323\n0.000000 0.000000 5.068647\nDy Er Mn\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Er\n0.625068 0.625067 0.124796 Mn\n0.625068 0.124797 0.625067 Mn\n0.124797 0.625067 0.625067 Mn\n0.625068 0.625067 0.625067 Mn\n",
"nsites": 6,
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"density": 9.909793131444776,
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"volume": 92.07909487313695,
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"formula_full": "Dy1 Er1 Mn4",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-112110",
"created_at": "2022-09-04T14:38:44.831264Z",
"updated_at": "2022-09-04T14:38:44.831291Z",
"structure_string": "Zn1 H2 C3 O4\n1.0\n4.343760 0.111790 0.344744\n1.245361 3.834748 0.853023\n-0.054789 0.462450 6.016452\nZn H C O\n1 2 3 4\ndirect\n0.484773 0.094919 0.392752 Zn\n0.198986 0.692961 0.921745 H\n0.764482 0.893899 0.855463 H\n0.032692 0.506562 0.672677 C\n0.976553 0.648540 0.884368 C\n0.909244 0.373882 0.091193 C\n-0.184009 0.622858 0.512667 O\n0.305334 0.261007 0.666613 O\n0.133525 0.098782 0.202823 O\n0.609336 0.434251 0.138908 O\n",
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"formula_full": "Zn1 H2 C3 O4",
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},
{
"id": "jvasp-81829",
"created_at": "2022-09-04T14:37:18.231070Z",
"updated_at": "2022-09-04T14:37:18.231098Z",
"structure_string": "Li1 Mn1 Ir2\n1.0\n-8.801534 0.000000 -5.081567\n-5.590770 -0.969566 -0.479638\n-4.340376 2.567079 -2.645383\nLi Mn Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500001 -0.000001 -0.000000 Mn\n0.718321 -0.000001 -0.000000 Ir\n0.281680 -0.000001 -0.000000 Ir\n",
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"spacegroup": 71
}
]
}