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{
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{
"id": "jvasp-5230",
"created_at": "2022-09-04T14:36:41.459591Z",
"updated_at": "2022-09-04T14:36:41.459609Z",
"structure_string": "Sn4 Br16\n1.0\n0.000000 10.226287 -0.098152\n6.910093 0.000000 0.000000\n0.000000 -2.199473 -10.106702\nSn Br\n4 16\ndirect\n0.246630 0.080380 0.870701 Sn\n0.753371 0.580380 0.629298 Sn\n0.753371 0.919620 0.129299 Sn\n0.246630 0.419620 0.370701 Sn\n0.562373 0.089090 0.194246 Br\n0.437628 0.589089 0.305753 Br\n0.313575 0.418271 0.932922 Br\n0.686425 0.918270 0.567077 Br\n0.686425 0.581729 0.067077 Br\n0.313575 0.081729 0.432922 Br\n0.053603 0.077627 0.680951 Br\n0.946397 0.922373 0.319048 Br\n0.562373 0.410910 0.694246 Br\n0.053603 0.422373 0.180951 Br\n0.186464 0.591770 0.560669 Br\n0.813537 0.091770 0.939330 Br\n0.813536 0.408230 0.439330 Br\n0.186464 0.908230 0.060669 Br\n0.946398 0.577627 0.819048 Br\n0.437628 0.910910 0.805753 Br\n",
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{
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"created_at": "2022-09-04T14:36:42.070286Z",
"updated_at": "2022-09-04T14:36:42.070315Z",
"structure_string": "K4 Te2 Br12\n1.0\n0.000000 7.390115 -0.028162\n7.725623 0.000000 0.000000\n0.000000 -7.306031 -10.522018\nK Te Br\n4 2 12\ndirect\n0.274765 0.074824 0.752038 K\n0.725235 0.574824 0.747962 K\n0.725235 0.925176 0.247962 K\n0.274765 0.425176 0.252037 K\n0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.767541 0.202520 0.463773 Br\n0.232458 0.702520 0.036227 Br\n0.232458 0.797479 0.536227 Br\n0.767542 0.297479 0.963773 Br\n0.654849 0.698689 0.456874 Br\n0.654849 0.801310 0.956874 Br\n0.827675 0.993559 0.746131 Br\n0.345150 0.301310 0.543126 Br\n0.172325 0.493559 0.753869 Br\n0.827675 0.506441 0.246131 Br\n0.345150 0.198689 0.043126 Br\n0.172325 0.006441 0.253868 Br\n",
"nsites": 18,
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{
"id": "jvasp-11413",
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"updated_at": "2022-09-04T14:36:42.577811Z",
"structure_string": "P8 Rh4\n1.0\n0.000000 5.813192 0.001639\n5.856811 0.000000 0.000000\n0.000000 -2.253577 -5.458296\nP Rh\n8 4\ndirect\n0.840001 0.120487 0.133559 P\n0.159998 0.620487 0.366441 P\n0.159998 0.879512 0.866441 P\n0.840001 0.379512 0.633560 P\n0.665800 0.622940 0.813253 P\n0.334199 0.122940 0.686748 P\n0.334199 0.377059 0.186748 P\n0.665800 0.877059 0.313252 P\n0.728188 0.501385 0.210767 Rh\n0.271812 0.001385 0.289233 Rh\n0.271812 0.498615 0.789233 Rh\n0.728187 0.998615 0.710768 Rh\n",
"nsites": 12,
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{
"id": "jvasp-49880",
"created_at": "2022-09-04T14:36:44.202077Z",
"updated_at": "2022-09-04T14:36:44.202098Z",
"structure_string": "Na4 Be4 O6\n1.0\n0.000000 4.938602 0.009871\n5.256943 0.000000 0.000000\n0.000000 -2.108996 -4.924673\nNa Be O\n4 4 6\ndirect\n0.812351 0.374976 0.071671 Na\n0.812350 0.125024 0.571670 Na\n0.187648 0.874976 0.428329 Na\n0.187648 0.625023 0.928329 Na\n0.668539 0.602404 0.428779 Be\n0.331460 0.102404 0.071221 Be\n0.668538 0.897596 0.928779 Be\n0.331459 0.397596 0.571221 Be\n-0.000001 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.588839 0.852785 0.207614 O\n0.411160 0.352786 0.292386 O\n0.588839 0.647214 0.707614 O\n0.411159 0.147214 0.792385 O\n",
"nsites": 14,
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"density_atomic": 0.10959361202122027,
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{
"id": "jvasp-49631",
"created_at": "2022-09-04T14:36:42.647820Z",
"updated_at": "2022-09-04T14:36:42.647846Z",
"structure_string": "Mg4 Sb4 F20\n1.0\n0.000000 5.607307 0.028622\n10.070110 0.000000 0.000000\n0.000000 -4.020165 -6.900382\nMg Sb F\n4 4 20\ndirect\n0.470083 0.026358 0.189150 Mg\n0.529917 0.526358 0.310850 Mg\n0.529916 0.973642 0.810850 Mg\n0.470083 0.473642 0.689150 Mg\n0.052122 0.777933 0.327783 Sb\n0.947878 0.277933 0.172217 Sb\n0.947878 0.222067 0.672217 Sb\n0.052122 0.722067 0.827783 Sb\n0.195575 0.082459 0.651759 F\n0.161800 0.155006 0.054575 F\n0.838200 0.655006 0.445425 F\n0.691579 0.176565 0.385007 F\n0.161799 0.344994 0.554575 F\n0.308422 0.676565 0.114993 F\n0.804424 0.582459 0.848240 F\n0.838200 0.844994 0.945425 F\n0.804425 0.917541 0.348241 F\n0.644753 0.100498 0.037253 F\n0.355246 0.899502 0.962747 F\n0.644753 0.399502 0.537253 F\n0.691578 0.323435 0.885007 F\n0.355247 0.600498 0.462747 F\n0.282443 0.560588 0.811991 F\n0.717556 0.060588 0.688009 F\n0.717557 0.439412 0.188009 F\n0.282443 0.939412 0.311991 F\n0.195576 0.417541 0.151760 F\n0.308421 0.823435 0.614993 F\n",
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"formula_full": "Mg4 Sb4 F20",
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{
"id": "jvasp-11001",
"created_at": "2022-09-04T14:36:42.760135Z",
"updated_at": "2022-09-04T14:36:42.760166Z",
"structure_string": "Li4 Ho4 O8\n1.0\n0.000000 6.166155 -0.007653\n6.104002 0.000000 0.000000\n0.000000 -3.071262 -5.464392\nLi Ho O\n4 4 8\ndirect\n0.296367 0.341779 0.071489 Li\n0.703632 0.841779 0.428511 Li\n0.703632 0.658220 0.928511 Li\n0.296367 0.158220 0.571488 Li\n0.231486 0.868251 0.975347 Ho\n0.231486 0.631748 0.475347 Ho\n0.768513 0.131748 0.024652 Ho\n0.768514 0.368252 0.524652 Ho\n0.452204 0.606479 0.261671 O\n0.983719 0.823260 0.147878 O\n0.547795 0.106479 0.238328 O\n0.547796 0.393521 0.738328 O\n0.016280 0.176740 0.852122 O\n0.016280 0.323260 0.352122 O\n0.983719 0.676740 0.647877 O\n0.452204 0.893521 0.761671 O\n",
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{
"id": "jvasp-101983",
"created_at": "2022-09-04T14:36:42.988855Z",
"updated_at": "2022-09-04T14:36:42.988876Z",
"structure_string": "H20 C8\n1.0\n5.392802 0.000000 -1.418201\n0.000000 5.054772 0.000000\n-0.029561 0.000000 7.606899\nH C\n20 8\ndirect\n0.765278 0.847121 0.008952 H\n0.710188 0.160465 0.532659 H\n0.289812 0.839535 0.467342 H\n0.289812 0.660464 0.967342 H\n0.710188 0.339535 0.032659 H\n0.823756 0.110465 0.338025 H\n0.176244 0.889535 0.661975 H\n0.823756 0.389535 0.838025 H\n0.538374 0.278938 0.317186 H\n0.461625 0.721062 0.682815 H\n0.176244 0.610465 0.161975 H\n0.538374 0.221062 0.817186 H\n0.461625 0.778938 0.182815 H\n0.234722 0.347121 0.491048 H\n0.765278 0.652879 0.508952 H\n0.869474 0.890929 0.811375 H\n0.234722 0.152879 0.991048 H\n0.130526 0.390929 0.688626 H\n0.869474 0.609070 0.311375 H\n0.130526 0.109070 0.188626 H\n0.273348 0.748012 0.594807 C\n0.866476 0.985076 0.941713 C\n0.133524 0.014924 0.058287 C\n0.133524 0.485076 0.558287 C\n0.866476 0.514923 0.441713 C\n0.726651 0.248012 0.905194 C\n0.273348 0.751988 0.094807 C\n0.726651 0.251988 0.405194 C\n",
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{
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"created_at": "2022-09-04T14:36:43.194214Z",
"updated_at": "2022-09-04T14:36:43.194230Z",
"structure_string": "Mg6 W2 O12\n1.0\n0.000000 5.137326 0.003650\n5.333028 0.000000 0.000000\n0.000000 -5.110785 -7.607233\nMg W O\n6 2 12\ndirect\n0.500000 0.500000 0.500000 Mg\n0.731591 0.948040 0.737381 Mg\n0.268407 0.448040 0.762618 Mg\n0.500000 0.000000 0.000000 Mg\n0.731592 0.551960 0.237381 Mg\n0.268408 0.051960 0.262619 Mg\n0.000000 0.500000 0.000000 W\n-0.000001 0.000000 0.500000 W\n0.628925 0.824552 0.444796 O\n0.371075 0.324552 0.055204 O\n0.752405 0.304754 0.417885 O\n0.109041 0.074435 0.737671 O\n0.890959 0.925565 0.262328 O\n0.752404 0.195246 0.917885 O\n0.628924 0.675449 0.944795 O\n0.371075 0.175449 0.555204 O\n0.247595 0.804755 0.082114 O\n0.109041 0.425565 0.237671 O\n0.247595 0.695246 0.582114 O\n0.890958 0.574435 0.762328 O\n",
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{
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"created_at": "2022-09-04T14:36:43.213016Z",
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"structure_string": "H8 C8 F8\n1.0\n5.751174 -0.000015 -0.000009\n-0.000022 5.022272 0.822090\n-0.000009 -0.051010 7.061748\nH C F\n8 8 8\ndirect\n0.977340 0.666540 0.799409 H\n0.759105 0.623997 0.979136 H\n0.023347 0.833451 0.200591 H\n0.241565 0.876008 0.020853 H\n0.259107 0.375999 0.520873 H\n0.477347 0.333461 0.700595 H\n0.741564 0.123998 0.479145 H\n0.523338 0.166551 0.299411 H\n0.551626 0.627751 0.462093 C\n0.553424 0.136508 0.454545 C\n0.449035 0.872257 0.537905 C\n0.447249 0.363497 0.545462 C\n0.053426 0.863494 0.045457 C\n0.051627 0.372251 0.037910 C\n0.947247 0.636503 0.954542 C\n0.949033 0.127743 0.962099 C\n0.974557 0.174437 0.763113 F\n0.710259 0.130173 0.995359 F\n0.026087 0.325566 0.236895 F\n0.290403 0.369810 0.004662 F\n0.210259 0.869822 0.504649 F\n0.474564 0.825564 0.736891 F\n0.790403 0.630197 0.495337 F\n0.526081 0.674434 0.263108 F\n",
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{
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"structure_string": "H36 C20\n1.0\n4.304682 0.000000 -2.789917\n0.000000 10.234709 0.000000\n-0.027778 0.000000 9.134339\nH C\n36 20\ndirect\n0.004380 0.231218 0.964326 H\n0.369409 0.067172 0.547203 H\n0.630590 0.932828 0.452797 H\n0.630590 0.567172 0.952797 H\n0.369409 0.432828 0.047203 H\n0.444245 0.152969 0.734091 H\n0.555754 0.847031 0.265908 H\n0.555754 0.652969 0.765908 H\n0.939815 0.069717 0.661845 H\n0.060184 0.930283 0.338155 H\n0.060184 0.569717 0.838155 H\n0.939815 0.430283 0.161845 H\n0.801320 0.230736 0.646724 H\n0.198679 0.769264 0.353276 H\n0.198678 0.730736 0.853276 H\n0.801321 0.269264 0.146724 H\n0.387292 0.586523 0.266356 H\n0.612707 0.413477 0.733643 H\n0.444245 0.347031 0.234091 H\n0.387291 0.913477 0.766356 H\n0.612708 0.086523 0.233643 H\n0.995619 0.768782 0.035673 H\n0.995619 0.731218 0.535673 H\n0.004380 0.268782 0.464326 H\n0.308809 0.194072 0.933971 H\n0.691190 0.694072 0.566029 H\n0.308809 0.305928 0.433971 H\n0.247180 0.956706 0.966127 H\n0.691190 0.805929 0.066029 H\n0.752819 0.043294 0.033872 H\n0.752819 0.456706 0.533872 H\n0.247180 0.543295 0.466127 H\n0.693009 0.878746 0.735901 H\n0.306990 0.121254 0.264099 H\n0.306990 0.378746 0.764099 H\n0.693009 0.621254 0.235901 H\n0.393805 0.452969 0.712289 C\n0.846477 0.137241 0.717135 C\n0.544535 0.418741 0.187668 C\n0.455464 0.581260 0.812332 C\n0.455464 0.918741 0.312332 C\n0.544535 0.081260 0.687668 C\n0.606194 0.547031 0.287710 C\n0.153522 0.862759 0.282865 C\n0.393805 0.047031 0.212289 C\n0.911107 0.843880 0.087499 C\n0.152204 0.470902 0.515985 C\n0.847794 0.529098 0.484014 C\n0.847794 0.970902 0.984014 C\n0.152205 0.029098 0.015985 C\n0.088893 0.343880 0.412500 C\n0.911106 0.656120 0.587499 C\n0.088892 0.156120 0.912500 C\n0.153522 0.637241 0.782865 C\n0.606194 0.952969 0.787710 C\n0.846477 0.362759 0.217135 C\n",
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"chemical_system": "C-H",
"density": 1.2937258642830565,
"density_atomic": 0.10941516560956237,
"volume": 329.0220308989211,
"volume_molar": 5.503936064484368,
"formula_full": "H16 C20",
"formula_reduced": "H4C5",
"formula_anonymous": "A4B5",
"energy_above_hull": 5.318262222222223,
"spacegroup": 14
},
{
"id": "jvasp-58177",
"created_at": "2022-09-04T14:36:44.470748Z",
"updated_at": "2022-09-04T14:36:44.470776Z",
"structure_string": "Mg4 Mn2 Ir2 O12\n1.0\n0.000000 5.044890 0.023466\n5.253766 0.000000 0.000000\n0.000000 -4.977901 -7.442321\nMg Mn Ir O\n4 2 2 12\ndirect\n0.239986 0.939254 0.251053 Mg\n0.760014 0.439254 0.248947 Mg\n0.239986 0.560747 0.751053 Mg\n0.760014 0.060747 0.748947 Mg\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 -0.000000 Ir\n0.101087 0.806488 0.927706 O\n0.248431 0.322174 0.933863 O\n0.898913 0.306488 0.572293 O\n0.623028 0.069505 0.256256 O\n0.376972 0.930495 0.743744 O\n0.898913 0.193513 0.072293 O\n0.751568 0.677827 0.066136 O\n0.248431 0.177826 0.433863 O\n0.751568 0.822174 0.566136 O\n0.623028 0.430495 0.756256 O\n0.101087 0.693513 0.427706 O\n0.376972 0.569506 0.243744 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Ir",
"O"
],
"chemical_system": "Ir-Mg-Mn-O",
"density": 6.616422594112891,
"density_atomic": 0.10170737501532795,
"volume": 196.6425738250139,
"volume_molar": 5.9210462949146265,
"formula_full": "Mg4 Mn2 Ir2 O12",
"formula_reduced": "Mg2MnIrO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.3925037441379318,
"spacegroup": 14
}
]
}