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{
"id": "jvasp-29114",
"created_at": "2022-09-04T14:37:00.052632Z",
"updated_at": "2022-09-04T14:37:00.052651Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n3.462397 -0.000002 0.000002\n-1.731199 2.998521 -0.000010\n0.000029 -0.000127 38.727159\nTe Mo W S\n6 2 2 2\ndirect\n0.333363 0.666727 0.329546 Te\n0.666641 0.333278 0.046334 Te\n0.666642 0.333281 0.421899 Te\n0.666646 0.333292 0.141745 Te\n0.666649 0.333297 0.518054 Te\n0.333355 0.666713 0.234009 Te\n0.333309 0.666617 0.093990 Mo\n0.666693 0.333388 0.281792 Mo\n0.333311 0.666621 0.469959 W\n0.666686 0.333373 0.657179 W\n0.333356 0.666714 0.695628 S\n0.333349 0.666697 0.618616 S\n",
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{
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"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.224996 -0.000012 0.000003\n-1.612508 2.792911 -0.000021\n0.000033 -0.000263 34.073212\nMo W Se S\n2 2 2 6\ndirect\n0.333322 0.666640 0.093392 Mo\n0.333331 0.666655 0.472004 Mo\n0.666666 0.333337 0.282673 W\n0.666682 0.333370 0.654844 W\n0.333339 0.666685 0.333193 Se\n0.333325 0.666652 0.232156 Se\n0.333336 0.666677 0.700721 S\n0.666643 0.333284 0.047767 S\n0.666665 0.333320 0.426325 S\n0.666669 0.333331 0.139075 S\n0.666666 0.333329 0.517666 S\n0.333361 0.666725 0.608933 S\n",
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{
"id": "jvasp-107013",
"created_at": "2022-09-04T14:36:53.538064Z",
"updated_at": "2022-09-04T14:36:53.538085Z",
"structure_string": "Zr1 Sc1 Mn1 Ni3\n1.0\n4.283119 -0.000000 -2.479719\n-1.423741 4.039563 2.479719\n-0.023775 0.016829 4.897824\nZr Sc Mn Ni\n1 1 1 3\ndirect\n0.997323 0.002676 0.991971 Zr\n0.251248 0.748751 0.753745 Sc\n0.625198 0.374801 0.875595 Mn\n0.625020 0.374979 0.376228 Ni\n0.625020 0.873812 0.376228 Ni\n0.126187 0.374979 0.376228 Ni\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.07110325346811118,
"volume": 84.38432430790128,
"volume_molar": 8.469571315327851,
"formula_full": "Zr1 Sc1 Mn1 Ni3",
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"formula_anonymous": "ABCD3",
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"spacegroup": 160
},
{
"id": "jvasp-102781",
"created_at": "2022-09-04T14:36:54.204756Z",
"updated_at": "2022-09-04T14:36:54.204764Z",
"structure_string": "Ce1 Si1 B1 Rh3\n1.0\n5.549305 0.000000 0.000000\n-2.774652 4.805840 0.000000\n-0.000000 -0.000000 3.410489\nCe Si B Rh\n1 1 1 3\ndirect\n0.333334 0.666667 -0.000000 Ce\n0.000000 0.000000 0.000000 Si\n0.666667 0.333333 -0.000000 B\n0.826273 0.652544 0.500000 Rh\n0.347457 0.173728 0.500000 Rh\n0.826273 0.173728 0.500000 Rh\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.06596699397842344,
"volume": 90.95457649567126,
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"formula_full": "Ce1 Si1 B1 Rh3",
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},
{
"id": "jvasp-44057",
"created_at": "2022-09-04T14:36:52.654471Z",
"updated_at": "2022-09-04T14:36:52.654485Z",
"structure_string": "Li2 V2 B2 O6\n1.0\n4.496961 -0.000720 0.015497\n-2.116734 4.731081 -0.029819\n-1.917283 -1.618170 5.494222\nLi V B O\n2 2 2 6\ndirect\n0.443271 0.377906 0.663864 Li\n0.556730 0.622094 0.336136 Li\n0.201803 0.760270 0.750130 V\n0.798198 0.239729 0.249870 V\n0.792991 0.101830 0.746285 B\n0.207010 0.898169 0.253715 B\n0.975569 0.291617 0.637828 O\n0.626990 0.195358 0.873228 O\n0.718713 0.806294 0.708481 O\n0.281289 0.193705 0.291519 O\n0.373011 0.804641 0.126772 O\n0.024433 0.708383 0.362171 O\n",
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"elements": [
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],
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"volume": 116.86049578759885,
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"formula_full": "Li2 V2 B2 O6",
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{
"id": "jvasp-99918",
"created_at": "2022-09-04T14:36:42.402306Z",
"updated_at": "2022-09-04T14:36:42.402325Z",
"structure_string": "Tl1 Bi1 Pb1 S3\n1.0\n5.462767 -0.010751 -5.196325\n-0.502743 3.945104 -6.405243\n0.017835 0.010751 7.539450\nTl Bi Pb S\n1 1 1 3\ndirect\n0.007114 0.007114 -0.000000 Tl\n0.337047 0.337047 -0.000000 Bi\n0.668077 0.668075 -0.000000 Pb\n0.482074 0.982072 0.500000 S\n0.188313 0.688311 0.500000 S\n0.817379 0.317378 0.500000 S\n",
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],
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"formula_full": "Tl1 Bi1 Pb1 S3",
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},
{
"id": "jvasp-28770",
"created_at": "2022-09-04T14:36:54.053378Z",
"updated_at": "2022-09-04T14:36:54.053405Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.291124 -0.000002 0.000076\n-1.645565 2.850194 -0.000100\n0.000792 -0.000760 34.388898\nMo W Se S\n2 2 6 2\ndirect\n0.333320 0.666677 0.091672 Mo\n0.666666 0.333322 0.284184 Mo\n0.333344 0.666681 0.470300 W\n0.666672 0.333329 0.656761 W\n0.333324 0.666691 0.333200 Se\n0.333321 0.666681 0.706025 Se\n0.666662 0.333308 0.042693 Se\n0.666646 0.333383 0.140716 Se\n0.333342 0.666620 0.235150 Se\n0.333353 0.666634 0.607449 Se\n0.666697 0.333333 0.425436 S\n0.666650 0.333337 0.515162 S\n",
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"elements": [
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],
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"density": 5.649331596296127,
"density_atomic": 0.0372001313057372,
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"formula_full": "Mo2 W2 Se6 S2",
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{
"id": "jvasp-51402",
"created_at": "2022-09-04T14:37:06.965508Z",
"updated_at": "2022-09-04T14:37:06.965536Z",
"structure_string": "K4 H4 C4 O12\n1.0\n0.000000 3.660739 0.077323\n5.632560 0.000000 0.000000\n0.000000 -3.711353 -14.593697\nK H C O\n4 4 4 12\ndirect\n0.965145 0.531587 0.334699 K\n0.034856 0.031587 0.165301 K\n0.034857 0.468413 0.665301 K\n0.965145 0.968413 0.834699 K\n0.517647 0.194619 0.487309 H\n0.482354 0.694619 0.012692 H\n0.482355 0.805381 0.512692 H\n0.517648 0.305381 0.987309 H\n0.376086 0.976648 0.618128 C\n0.623916 0.476648 0.881873 C\n0.623916 0.023352 0.381873 C\n0.376085 0.523352 0.118127 C\n0.421240 0.771267 0.574725 O\n0.717787 0.043020 0.307475 O\n0.282214 0.543020 0.192526 O\n0.282215 0.956979 0.692526 O\n0.717787 0.456979 0.807475 O\n0.568655 0.826574 0.418752 O\n0.431346 0.326574 0.081248 O\n0.431347 0.173426 0.581248 O\n0.568656 0.673426 0.918752 O\n0.578762 0.228733 0.425275 O\n0.421239 0.728733 0.074725 O\n0.578762 0.271267 0.925275 O\n",
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],
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{
"id": "jvasp-57632",
"created_at": "2022-09-04T14:37:28.291767Z",
"updated_at": "2022-09-04T14:37:28.291794Z",
"structure_string": "K2 Pr2 Pd2 O6\n1.0\n3.974641 0.000000 0.000000\n-1.987320 6.472343 -1.747191\n0.000000 -0.004180 7.426466\nK Pr Pd O\n2 2 2 6\ndirect\n0.643722 0.287444 0.565306 K\n0.356278 0.712556 0.434694 K\n0.350397 0.700793 0.919142 Pr\n0.649603 0.299206 0.080858 Pr\n0.993717 0.987433 0.231580 Pd\n0.006283 0.012566 0.768421 Pd\n0.167466 0.334932 0.863077 O\n0.152138 0.304277 0.285849 O\n0.506449 0.012898 0.804061 O\n0.847861 0.695723 0.714151 O\n0.832534 0.665068 0.136923 O\n0.493550 0.987102 0.195940 O\n",
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],
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"volume": 191.0185912863678,
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{
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"created_at": "2022-09-04T14:37:08.026935Z",
"updated_at": "2022-09-04T14:37:08.026962Z",
"structure_string": "Li2 Cu2 B2 O6\n1.0\n5.227227 -0.026754 -0.040890\n-2.589220 4.543112 0.027811\n-2.359231 -1.388093 4.772776\nLi Cu B O\n2 2 2 6\ndirect\n0.469038 0.394955 0.708686 Li\n0.530964 0.605046 0.291315 Li\n0.153884 0.774754 0.742994 Cu\n0.846118 0.225247 0.257007 Cu\n0.826121 0.083845 0.749012 B\n0.173881 0.916156 0.250989 B\n0.047991 0.315840 0.679457 O\n0.642670 0.140546 0.841094 O\n0.764727 0.795410 0.709265 O\n0.235275 0.204591 0.290736 O\n0.357332 0.859455 0.158907 O\n0.952011 0.684162 0.320544 O\n",
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"formula_full": "Li2 Cu2 B2 O6",
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{
"id": "jvasp-13862",
"created_at": "2022-09-04T14:37:28.284915Z",
"updated_at": "2022-09-04T14:37:28.284940Z",
"structure_string": "Ba4 B4 O4 F12\n1.0\n5.129517 0.000000 0.000000\n-0.000000 6.863060 0.000000\n0.000000 0.000000 9.249666\nBa B O F\n4 4 4 12\ndirect\n0.250000 0.327916 0.691186 Ba\n0.750000 0.672084 0.308815 Ba\n0.750000 0.827916 0.808815 Ba\n0.250000 0.172084 0.191185 Ba\n0.250000 0.824723 0.578255 B\n0.750000 0.175277 0.421745 B\n0.750000 0.324723 0.921745 B\n0.250000 0.675277 0.078255 B\n0.250000 0.936313 0.697785 O\n0.250000 0.563687 0.197784 O\n0.750000 0.436313 0.802216 O\n0.750000 0.063687 0.302216 O\n0.975293 0.316278 0.429961 F\n0.250000 0.585675 0.935561 F\n0.750000 0.414325 0.064440 F\n0.750000 0.085675 0.564440 F\n0.250000 0.914325 0.435561 F\n0.524708 0.316278 0.429961 F\n0.975293 0.183722 0.929962 F\n0.475293 0.816278 0.070039 F\n0.024708 0.683722 0.570039 F\n0.024708 0.816278 0.070039 F\n0.524708 0.183722 0.929962 F\n0.475293 0.683722 0.570039 F\n",
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"formula_full": "Ba4 B4 O4 F12",
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},
{
"id": "jvasp-29194",
"created_at": "2022-09-04T14:37:15.788575Z",
"updated_at": "2022-09-04T14:37:15.788613Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n3.507401 0.000000 0.000000\n-1.753700 3.037494 -0.000001\n0.000000 -0.000040 37.606685\nTe Mo W Se\n6 2 2 2\ndirect\n0.333353 0.666706 0.326067 Te\n0.333323 0.666646 0.709154 Te\n0.666674 0.333349 0.419653 Te\n0.666685 0.333369 0.517640 Te\n0.333365 0.666730 0.228515 Te\n0.333333 0.666667 0.611237 Te\n0.333299 0.666597 0.096737 Mo\n0.666693 0.333386 0.277297 Mo\n0.333346 0.666692 0.468655 W\n0.666660 0.333322 0.660239 W\n0.666638 0.333275 0.053810 Se\n0.666627 0.333253 0.139742 Se\n",
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],
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"formula_full": "Te6 Mo2 W2 Se2",
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}
]
}