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"results": [
{
"id": "jvasp-48662",
"created_at": "2022-09-04T14:35:41.509898Z",
"updated_at": "2022-09-04T14:35:41.509926Z",
"structure_string": "Li2 Mn1 F6\n1.0\n2.415416 -4.183623 -0.000000\n2.415416 4.183623 -0.000000\n-0.000000 -0.000000 4.362729\nLi Mn F\n2 1 6\ndirect\n0.666668 0.333334 0.500000 Li\n0.333334 0.666668 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.311001 0.000000 0.241768 F\n0.688999 0.000001 0.758232 F\n0.000000 0.311001 0.241768 F\n0.311001 0.311001 0.758232 F\n0.000001 0.688999 0.758232 F\n0.689000 0.689000 0.241768 F\n",
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{
"id": "jvasp-117118",
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"updated_at": "2022-09-04T14:38:47.994467Z",
"structure_string": "Ti4 Ge4 S12\n1.0\n3.491169 -0.000000 0.000000\n0.000000 9.029578 0.000000\n-0.000000 -0.000000 13.261621\nTi Ge S\n4 4 12\ndirect\n0.750000 0.346551 0.954294 Ti\n0.750000 0.846551 0.545706 Ti\n0.250000 0.653449 0.045706 Ti\n0.250000 0.153449 0.454294 Ti\n0.250000 0.068069 0.839705 Ge\n0.250000 0.568069 0.660295 Ge\n0.750000 0.931932 0.160295 Ge\n0.750000 0.431932 0.339705 Ge\n0.250000 0.678047 0.487887 S\n0.250000 0.178047 0.012113 S\n0.250000 0.264405 0.286168 S\n0.250000 0.764405 0.213832 S\n0.750000 0.735596 0.713832 S\n0.250000 0.013350 0.609198 S\n0.750000 0.986650 0.390802 S\n0.750000 0.486650 0.109198 S\n0.750000 0.821953 0.987887 S\n0.250000 0.513351 0.890802 S\n0.750000 0.235596 0.786168 S\n0.750000 0.321953 0.512113 S\n",
"nsites": 20,
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"volume": 418.0564599359168,
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"formula_full": "Ti4 Ge4 S12",
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{
"id": "jvasp-114462",
"created_at": "2022-09-04T14:38:40.786247Z",
"updated_at": "2022-09-04T14:38:40.786278Z",
"structure_string": "B1 Br2\n1.0\n3.937706 -0.280176 0.394636\n0.518596 -5.867513 0.184436\n-1.351410 0.253110 -3.722997\nB Br\n1 2\ndirect\n0.054292 0.876172 0.946264 B\n0.157072 0.549256 0.939770 Br\n0.593194 0.019561 0.533874 Br\n",
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"volume": 82.28577166908967,
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"formula_full": "B1 Br2",
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"spacegroup": 1
},
{
"id": "jvasp-97647",
"created_at": "2022-09-04T14:36:18.831379Z",
"updated_at": "2022-09-04T14:36:18.831407Z",
"structure_string": "Hg2 H32 Br12 N8\n1.0\n9.042498 0.000000 0.000000\n0.000000 9.040688 0.000000\n0.000000 0.000000 8.874063\nHg H Br N\n2 32 12 8\ndirect\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.255193 0.858404 0.308425 H\n0.642241 0.244786 0.808272 H\n0.142241 0.255215 0.308273 H\n0.441928 0.857290 0.674071 H\n0.142595 0.441961 0.326031 H\n0.244807 0.358404 0.808425 H\n0.857406 0.558039 0.326031 H\n0.357405 0.941961 0.826031 H\n0.357759 0.755215 0.808272 H\n0.755194 0.641596 0.808425 H\n0.857759 0.744786 0.691727 H\n0.857759 0.744786 0.308273 H\n0.558073 0.142711 0.325929 H\n0.941928 0.642711 0.174071 H\n0.142595 0.441961 0.673968 H\n0.558073 0.142711 0.674071 H\n0.744807 0.141596 0.691574 H\n0.941928 0.642711 0.825929 H\n0.357759 0.755215 0.191727 H\n0.744807 0.141596 0.308425 H\n0.755194 0.641596 0.191574 H\n0.255193 0.858404 0.691574 H\n0.142241 0.255215 0.691727 H\n0.642595 0.058039 0.826031 H\n0.244807 0.358404 0.191574 H\n0.642241 0.244786 0.191727 H\n0.441928 0.857290 0.325929 H\n0.857406 0.558039 0.673968 H\n0.642595 0.058039 0.173968 H\n0.357405 0.941961 0.173968 H\n0.058073 0.357290 0.825929 H\n0.058073 0.357290 0.174071 H\n0.823631 0.368170 0.500000 Br\n0.368215 0.176350 0.500000 Br\n0.000000 0.000000 0.705191 Br\n0.000000 0.000000 0.294808 Br\n0.676370 0.868170 0.000000 Br\n0.131785 0.676350 0.000000 Br\n0.631786 0.823650 0.500000 Br\n0.500000 0.500000 0.205191 Br\n0.868215 0.323650 0.000000 Br\n0.500000 0.500000 0.794808 Br\n0.176369 0.631830 0.500000 Br\n0.323631 0.131830 0.000000 Br\n0.853868 0.646003 0.750014 N\n0.353868 0.853997 0.749985 N\n0.146132 0.353997 0.750014 N\n0.146132 0.353997 0.249985 N\n0.646132 0.146003 0.749985 N\n0.353868 0.853997 0.250015 N\n0.853868 0.646003 0.249985 N\n0.646132 0.146003 0.250015 N\n",
"nsites": 54,
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"H",
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],
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"density": 3.4433521736103287,
"density_atomic": 0.07443571238545424,
"volume": 725.4582279050283,
"volume_molar": 8.090391785081925,
"formula_full": "Hg2 H32 Br12 N8",
"formula_reduced": "HgH16(Br3N2)2",
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{
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"created_at": "2022-09-04T14:35:48.197383Z",
"updated_at": "2022-09-04T14:35:48.197400Z",
"structure_string": "Ti1 V4 Cu1 O12\n1.0\n6.708773 -0.030057 -0.048453\n-0.744306 6.667425 0.048453\n-1.441591 1.295442 5.489391\nTi V Cu O\n1 4 1 12\ndirect\n0.916721 0.916721 0.250000 Ti\n0.198545 0.615300 0.751576 V\n0.391207 0.788985 0.266679 V\n0.615301 0.198545 0.748423 V\n0.788985 0.391207 0.233321 V\n0.095179 0.095179 0.750000 Cu\n0.816745 0.030569 0.887070 O\n0.628845 0.334644 0.443070 O\n0.636888 0.906350 0.278245 O\n0.640753 0.377410 0.939655 O\n0.334644 0.628845 0.056930 O\n0.201037 0.963061 0.173225 O\n0.377410 0.640753 0.560345 O\n0.906350 0.636888 0.221755 O\n0.072122 0.385628 0.761455 O\n0.030569 0.816745 0.612930 O\n0.385629 0.072122 0.738545 O\n0.963061 0.201037 0.326775 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cu-O-Ti-V",
"density": 3.4433527291996926,
"density_atomic": 0.07359525646285174,
"volume": 244.58098069249553,
"volume_molar": 8.182783849716946,
"formula_full": "Ti1 V4 Cu1 O12",
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"formula_anonymous": "ABC4D12",
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"spacegroup": 5
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{
"id": "jvasp-123558",
"created_at": "2022-09-04T14:38:51.891173Z",
"updated_at": "2022-09-04T14:38:51.891202Z",
"structure_string": "P3 Br1\n1.0\n3.162510 -0.000000 -1.012675\n-0.054678 4.469621 -0.170757\n0.136144 -0.405804 5.869645\nP Br\n3 1\ndirect\n0.654113 0.236137 0.308225 P\n0.095894 0.513974 0.191788 P\n0.874991 0.374946 0.749984 P\n0.374999 0.874945 0.750001 Br\n",
"nsites": 4,
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"elements": [
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"density": 3.4433840836103267,
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"volume": 83.34334251740553,
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"formula_full": "P3 Br1",
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"spacegroup": 12
},
{
"id": "jvasp-119511",
"created_at": "2022-09-04T14:38:50.219937Z",
"updated_at": "2022-09-04T14:38:50.219947Z",
"structure_string": "Mn4 C6 N12\n1.0\n3.035458 -0.024232 -9.364990\n4.522877 2.621931 -0.000000\n-0.051642 0.089084 28.111784\nMn C N\n4 6 12\ndirect\n0.999974 0.000019 0.165984 Mn\n0.999975 0.000008 0.665985 Mn\n0.000031 0.999981 0.834035 Mn\n0.000029 0.999990 0.334035 Mn\n0.977582 0.674186 0.075865 C\n0.000006 0.674127 0.750011 C\n0.022419 0.651765 0.424153 C\n0.977583 0.348233 0.575866 C\n0.022420 0.325815 0.924153 C\n0.000004 0.325868 0.250010 C\n0.106350 0.637243 0.408903 N\n0.017903 0.362806 0.546079 N\n0.875570 0.380804 0.165306 N\n0.106351 0.256406 0.908903 N\n0.124432 0.256373 0.334712 N\n0.893658 0.743591 0.091118 N\n0.893659 0.362752 0.591118 N\n0.982098 0.637195 0.453940 N\n0.124434 0.619194 0.834713 N\n0.017902 0.619292 0.046078 N\n0.982099 0.380708 0.953940 N\n0.875572 0.743626 0.665307 N\n",
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"formula_full": "Mn4 C6 N12",
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{
"id": "jvasp-56110",
"created_at": "2022-09-04T14:37:29.066411Z",
"updated_at": "2022-09-04T14:37:29.066430Z",
"structure_string": "K3 Bi1\n1.0\n5.247795 -0.000000 3.029816\n1.749265 4.947669 3.029816\n-0.000000 -0.000000 6.059632\nK Bi\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750001 0.750000 0.750000 K\n0.500001 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Bi\n",
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},
{
"id": "jvasp-36494",
"created_at": "2022-09-04T14:37:15.083815Z",
"updated_at": "2022-09-04T14:37:15.083840Z",
"structure_string": "Ca3 Bi1 As1\n1.0\n5.797489 -0.000000 -0.000000\n0.000000 5.797489 0.000000\n0.000000 0.000000 5.797489\nCa Bi As\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 As\n",
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{
"id": "jvasp-101523",
"created_at": "2022-09-04T14:36:42.336681Z",
"updated_at": "2022-09-04T14:36:42.336706Z",
"structure_string": "K1 Rb2 As1 Br6\n1.0\n6.969442 -0.000000 4.023809\n2.323147 6.570853 4.023809\n-0.000000 -0.000000 8.047619\nK Rb As Br\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 As\n0.766737 0.233263 0.233263 Br\n0.233263 0.233263 0.766737 Br\n0.233264 0.766736 0.766737 Br\n0.233264 0.766736 0.233263 Br\n0.766737 0.233263 0.766737 Br\n0.766737 0.766736 0.233263 Br\n",
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{
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"created_at": "2022-09-04T14:37:59.374524Z",
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"structure_string": "Na4 Sm2 P2 C2 O14\n1.0\n0.000000 5.083361 -0.034965\n7.042960 0.000000 0.000000\n0.000000 -0.066064 -9.461473\nNa Sm P C O\n4 2 2 2 14\ndirect\n0.243767 0.489047 0.202720 Na\n0.243767 0.010953 0.202720 Na\n0.756234 0.510953 0.797280 Na\n0.756234 0.989047 0.797280 Na\n0.776258 0.750000 0.387433 Sm\n0.223743 0.250000 0.612568 Sm\n0.706692 0.250000 0.406260 P\n0.293308 0.750000 0.593741 P\n0.747690 0.750000 0.089333 C\n0.252311 0.250000 0.910668 C\n0.456786 0.250000 0.823938 O\n0.156899 0.929313 0.651525 O\n0.156899 0.570687 0.651525 O\n0.731863 0.250000 0.572383 O\n0.593459 0.750000 0.623849 O\n0.406542 0.250000 0.376152 O\n0.975996 0.750000 0.152782 O\n0.843101 0.429313 0.348475 O\n0.843101 0.070687 0.348475 O\n0.543214 0.750000 0.176062 O\n0.024004 0.250000 0.847219 O\n0.279794 0.250000 0.043060 O\n0.268138 0.750000 0.427617 O\n0.720207 0.750000 0.956940 O\n",
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"formula_full": "Na4 Sm2 P2 C2 O14",
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{
"id": "jvasp-107317",
"created_at": "2022-09-04T14:37:02.060769Z",
"updated_at": "2022-09-04T14:37:02.060786Z",
"structure_string": "Mg6 Sn2 Ge1\n1.0\n4.699202 -0.000000 0.000000\n-2.349601 4.069629 0.000000\n-0.000000 -0.000000 11.491887\nMg Sn Ge\n6 2 1\ndirect\n0.000000 0.000000 0.239812 Mg\n0.333333 0.666667 0.924301 Mg\n0.666666 0.333333 0.584706 Mg\n0.666666 0.333333 0.075700 Mg\n0.000000 0.000000 0.760188 Mg\n0.333333 0.666667 0.415294 Mg\n0.333333 0.666667 0.670745 Sn\n0.666666 0.333333 0.329255 Sn\n0.000000 0.000000 0.000000 Ge\n",
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}
]
}