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{
"id": "jvasp-86891",
"created_at": "2022-09-04T14:35:49.221824Z",
"updated_at": "2022-09-04T14:35:49.221853Z",
"structure_string": "Tb2 Al4 Ni1 Ge2\n1.0\n4.069120 0.000000 -0.850538\n-0.177781 4.065234 -0.850538\n-0.001019 -0.001065 10.154078\nTb Al Ni Ge\n2 4 1 2\ndirect\n0.813585 0.813583 0.627169 Tb\n0.186415 0.186415 0.372831 Tb\n0.932593 0.432591 0.865185 Al\n0.432593 0.932591 0.865185 Al\n0.567407 0.067407 0.134815 Al\n0.067407 0.567407 0.134814 Al\n0.000000 0.000000 0.000000 Ni\n0.662839 0.662838 0.325678 Ge\n0.337161 0.337160 0.674322 Ge\n",
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{
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"updated_at": "2022-09-04T14:35:54.768751Z",
"structure_string": "K2 Cu1 Cl4 O2\n1.0\n-3.746532 -3.746532 3.847972\n-3.746532 3.746532 -3.847972\n3.746532 -3.746532 -3.847972\nK Cu Cl O\n2 1 4 2\ndirect\n0.500000 0.750000 0.250000 K\n0.500000 0.250000 0.750000 K\n0.000000 0.000000 0.000000 Cu\n0.000000 0.215298 0.784702 Cl\n0.000000 0.784702 0.215298 Cl\n0.569404 0.784702 0.784702 Cl\n0.430595 0.215298 0.215298 Cl\n0.000000 0.419873 0.419873 O\n0.000000 0.580126 0.580126 O\n",
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"volume_molar": 14.4563675055655,
"formula_full": "K2 Cu1 Cl4 O2",
"formula_reduced": "K2Cu(Cl2O)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 139
},
{
"id": "jvasp-110905",
"created_at": "2022-09-04T14:38:38.296205Z",
"updated_at": "2022-09-04T14:38:38.296226Z",
"structure_string": "Er2 Al4 Ni1 Ge2\n1.0\n4.033647 -0.000634 -9.216456\n-0.177190 4.029752 -9.216456\n0.000607 0.000634 10.060485\nEr Al Ni Ge\n2 4 1 2\ndirect\n0.186590 0.186590 0.000000 Er\n0.813410 0.813410 0.000000 Er\n0.567834 0.067834 0.500001 Al\n0.432167 0.932166 0.500000 Al\n0.067834 0.567833 0.500000 Al\n0.932168 0.432167 0.500001 Al\n0.000000 0.000000 0.000000 Ni\n0.335855 0.335855 0.000000 Ge\n0.664146 0.664146 0.000000 Ge\n",
"nsites": 9,
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"elements": [
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],
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"density_atomic": 0.05502058153341375,
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"formula_full": "Er2 Al4 Ni1 Ge2",
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"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-112187",
"created_at": "2022-09-04T14:38:46.296194Z",
"updated_at": "2022-09-04T14:38:46.296209Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n4.601788 -0.150949 -0.499597\n-2.044066 5.786708 -0.740957\n0.241452 -0.161513 9.417979\nSn H C Cl\n2 8 4 4\ndirect\n0.645061 0.775087 0.731977 Sn\n0.367439 0.264272 0.222201 Sn\n0.182199 0.330599 0.481020 H\n0.240376 0.900818 0.010743 H\n0.772173 0.138580 0.943414 H\n0.830293 0.708751 0.473156 H\n0.764321 0.449106 0.551677 H\n0.322580 0.167030 0.937012 H\n0.689961 0.872384 0.017163 H\n0.248174 0.590246 0.402499 H\n0.348353 0.464791 0.433822 C\n0.664140 0.574558 0.520354 C\n0.174289 0.052204 0.001247 C\n0.838251 -0.012809 0.952917 C\n0.844929 0.532264 0.150715 Cl\n0.637633 0.013725 0.303956 Cl\n0.374871 0.025634 0.650220 Cl\n0.167583 0.507119 0.803484 Cl\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.07261087271807926,
"volume": 247.89675879378612,
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"formula_full": "Sn2 H8 C4 Cl4",
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"formula_anonymous": "AB2C2D4",
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{
"id": "jvasp-10085",
"created_at": "2022-09-04T14:38:33.080452Z",
"updated_at": "2022-09-04T14:38:33.080476Z",
"structure_string": "Rb4 Ti2 Cu4 S8\n1.0\n5.608815 -0.000000 0.000000\n0.000000 5.608815 0.000000\n0.000000 0.000000 13.196719\nRb Ti Cu S\n4 2 4 8\ndirect\n0.762132 0.762132 0.000000 Rb\n0.237869 0.762132 0.500000 Rb\n0.762132 0.237869 0.500000 Rb\n0.237869 0.237869 0.000000 Rb\n0.500000 0.500000 0.750000 Ti\n0.500000 0.500000 0.250000 Ti\n0.500000 0.000000 0.250000 Cu\n0.000000 0.500000 0.250000 Cu\n0.000000 0.500000 0.750000 Cu\n0.500000 0.000000 0.750000 Cu\n0.262075 0.737926 0.152074 S\n0.737926 0.737926 0.652074 S\n0.262075 0.262075 0.652074 S\n0.737926 0.737926 0.347926 S\n0.737926 0.262075 0.152074 S\n0.262075 0.737926 0.847926 S\n0.262075 0.262075 0.347926 S\n0.737926 0.262075 0.847926 S\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cu-Rb-S-Ti",
"density": 3.793070029414163,
"density_atomic": 0.04335750717974043,
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},
{
"id": "jvasp-112201",
"created_at": "2022-09-04T14:38:44.282705Z",
"updated_at": "2022-09-04T14:38:44.282734Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n4.338854 -0.002942 -0.632987\n-2.355741 6.310846 -1.074606\n0.132284 -0.187311 9.681492\nSn H C Cl\n2 8 4 4\ndirect\n0.770770 0.782992 0.724510 Sn\n0.134542 0.242958 0.242924 Sn\n0.564461 0.318500 0.487649 H\n0.260092 0.968791 0.047585 H\n0.645174 0.057106 0.919875 H\n0.340813 0.707454 0.479800 H\n0.723417 0.692655 0.443962 H\n0.266433 0.199151 0.979536 H\n0.638861 0.826733 -0.012100 H\n0.181847 0.333300 0.523470 H\n0.382827 0.394581 0.468665 C\n0.522450 0.631371 0.498774 C\n0.123730 0.072054 0.025070 C\n0.781549 0.953845 0.942375 C\n0.864348 0.494756 0.186818 Cl\n0.644788 0.986684 0.293238 Cl\n0.260524 0.039276 0.674212 Cl\n0.040934 0.531180 0.780608 Cl\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "C-Cl-H-Sn",
"density": 2.734037303437698,
"density_atomic": 0.06807708423680353,
"volume": 264.40615372696766,
"volume_molar": 8.846061530855543,
"formula_full": "Sn2 H8 C4 Cl4",
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"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-111134",
"created_at": "2022-09-04T14:38:37.088547Z",
"updated_at": "2022-09-04T14:38:37.088561Z",
"structure_string": "Co1 H4 Br2 O2\n1.0\n3.729164 0.098574 -0.406935\n-0.720264 5.634212 -0.646686\n0.125496 -0.101553 5.714478\nCo H Br O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.846281 0.214595 0.615691 H\n0.153720 0.384310 0.785403 H\n0.846280 0.615689 0.214597 H\n0.153722 0.785404 0.384309 H\n0.438961 0.755280 0.755279 Br\n0.561039 0.244719 0.244721 Br\n0.999999 0.767677 0.232322 O\n1.000000 0.232322 0.767678 O\n",
"nsites": 9,
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"elements": [
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],
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"density_atomic": 0.07470298421541881,
"volume": 120.47711473007509,
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"formula_full": "Co1 H4 Br2 O2",
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},
{
"id": "jvasp-12591",
"created_at": "2022-09-04T14:38:33.512446Z",
"updated_at": "2022-09-04T14:38:33.512461Z",
"structure_string": "Ba2 H8 I4 O4\n1.0\n6.371197 0.049195 2.167323\n1.861611 6.093355 2.167323\n-0.011236 -0.008384 8.623284\nBa H I O\n2 8 4 4\ndirect\n0.595868 0.404132 0.250000 Ba\n0.404132 0.595867 0.749999 Ba\n0.879623 0.285551 0.546092 H\n0.714448 0.120377 0.953907 H\n0.285552 0.879622 0.046092 H\n0.271697 0.868214 0.376399 H\n0.868215 0.271696 0.876398 H\n0.728303 0.131785 0.623600 H\n0.131785 0.728303 0.123601 H\n0.120377 0.714448 0.453907 H\n0.807374 0.769632 0.849973 I\n0.230367 0.192626 0.650026 I\n0.769633 0.807373 0.349973 I\n0.192626 0.230367 0.150026 I\n0.270762 0.717532 0.442849 O\n0.717532 0.270762 0.942849 O\n0.729238 0.282467 0.557150 O\n0.282468 0.729237 0.057150 O\n",
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],
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"volume": 334.21222385037754,
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"formula_full": "Ba2 H8 I4 O4",
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"spacegroup": 15
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{
"id": "jvasp-34736",
"created_at": "2022-09-04T14:37:11.006495Z",
"updated_at": "2022-09-04T14:37:11.006516Z",
"structure_string": "Ba2 Ag4 Hg4 O8\n1.0\n6.893174 0.000000 0.000000\n0.000000 6.893174 -0.000000\n0.000000 0.000000 7.097046\nBa Ag Hg O\n2 4 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.750000 0.750000 0.500000 Ag\n0.250000 0.250000 0.500000 Ag\n0.500000 0.000000 0.779732 Hg\n0.500000 0.000000 0.220268 Hg\n0.000000 0.500000 0.779732 Hg\n0.000000 0.500000 0.220268 Hg\n0.290612 0.209388 0.210747 O\n0.290612 0.790612 0.789254 O\n0.209388 0.709388 0.210747 O\n0.709388 0.209388 0.789254 O\n0.790612 0.290612 0.210747 O\n0.209388 0.290612 0.789254 O\n0.709388 0.790612 0.210747 O\n0.790612 0.709388 0.789254 O\n",
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],
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"volume": 337.2221575249753,
"volume_molar": 11.282218333368302,
"formula_full": "Ba2 Ag4 Hg4 O8",
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{
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"created_at": "2022-09-04T14:37:07.132235Z",
"updated_at": "2022-09-04T14:37:07.132248Z",
"structure_string": "Te2 Mo1 W2 S4\n1.0\n3.308792 0.000010 -0.000001\n-1.654388 2.865504 0.000002\n-0.000019 0.000014 30.334465\nTe Mo W S\n2 1 2 4\ndirect\n0.666640 0.333284 0.514816 Te\n0.666643 0.333286 0.641597 Te\n0.666691 0.333381 0.346946 Mo\n0.333311 0.666620 0.115741 W\n0.333307 0.666619 0.578298 W\n0.333358 0.666712 0.397306 S\n0.666642 0.333285 0.065233 S\n0.666643 0.333289 0.166331 S\n0.333357 0.666713 0.296573 S\n",
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],
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"volume": 287.6123851570657,
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"formula_full": "Te2 Mo1 W2 S4",
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},
{
"id": "jvasp-33072",
"created_at": "2022-09-04T14:37:08.279066Z",
"updated_at": "2022-09-04T14:37:08.279095Z",
"structure_string": "Sn1 H4 N2 F2\n1.0\n5.175388 1.649511 -1.474281\n-5.175388 1.649511 1.474281\n-0.027183 0.000000 5.035699\nSn H N F\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Sn\n0.389044 0.610955 0.561991 H\n0.610956 0.389044 0.438009 H\n0.294823 0.705176 0.776497 H\n0.705176 0.294823 0.223503 H\n0.389850 0.610149 0.767083 N\n0.610149 0.389850 0.232917 N\n0.121249 0.878750 0.749567 F\n0.878751 0.121249 0.250434 F\n",
"nsites": 9,
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],
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"density_atomic": 0.10483902031914252,
"volume": 85.84589948096541,
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"formula_full": "Sn1 H4 N2 F2",
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},
{
"id": "jvasp-52874",
"created_at": "2022-09-04T14:37:06.351986Z",
"updated_at": "2022-09-04T14:37:06.352010Z",
"structure_string": "Ba2 H8 Br4 O4\n1.0\n4.828167 3.545454 -2.090145\n-4.828167 3.545454 2.090145\n-0.007890 0.000000 8.367172\nBa H Br O\n2 8 4 4\ndirect\n0.899191 0.899191 0.750000 Ba\n0.100808 0.100808 0.250000 Ba\n0.604941 0.753266 0.368133 H\n0.395058 0.246733 0.631867 H\n0.246733 0.395058 0.868132 H\n0.753266 0.604941 0.131867 H\n0.590354 0.767336 0.049572 H\n0.232663 0.409645 0.549572 H\n0.409645 0.232663 0.950428 H\n0.767336 0.590354 0.450428 H\n0.741728 0.304926 0.852481 Br\n0.304926 0.741728 0.647519 Br\n0.258271 0.695073 0.147519 Br\n0.695073 0.258271 0.352481 Br\n0.748509 0.762709 0.058287 O\n0.251490 0.237290 0.941712 O\n0.237290 0.251490 0.558287 O\n0.762709 0.748509 0.441712 O\n",
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"volume": 286.3422990559293,
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"formula_full": "Ba2 H8 Br4 O4",
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"formula_anonymous": "AB2C2D4",
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}
]
}