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{
"id": "jvasp-112142",
"created_at": "2022-09-04T14:38:45.128800Z",
"updated_at": "2022-09-04T14:38:45.128827Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n5.419847 0.101572 -0.654425\n-1.243746 5.714445 -0.407482\n0.214247 0.385645 6.039325\nMg H C O\n2 4 6 8\ndirect\n0.178553 0.736530 0.581053 Mg\n0.904583 0.033821 0.137040 Mg\n0.861401 0.470413 0.199702 H\n0.196235 0.270668 0.496822 H\n0.380218 0.026045 0.214171 H\n0.235553 0.285640 0.806769 H\n0.300592 0.349131 0.648789 C\n0.297059 0.175132 0.162100 C\n0.735730 0.937285 0.614277 C\n0.543275 0.404992 0.636056 C\n0.248657 0.645270 0.081194 C\n0.487769 0.346665 0.146890 C\n0.791077 0.981938 0.820524 O\n0.479375 0.578332 0.083006 O\n0.759492 0.463770 0.623048 O\n0.170288 0.730550 0.908288 O\n0.737234 0.323615 0.158840 O\n0.916521 0.932817 0.477748 O\n0.511488 0.894381 0.525363 O\n0.131596 0.626461 0.255323 O\n",
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{
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"updated_at": "2022-09-04T14:38:44.120814Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n4.034112 0.081353 -0.015545\n0.685990 4.746549 0.112427\n-0.076956 0.141706 6.756257\nZn H C O\n1 4 4 4\ndirect\n0.101517 0.626775 0.714418 Zn\n0.045747 0.106436 0.142364 H\n0.639186 0.092161 0.225813 H\n0.969363 0.626194 0.211500 H\n0.563556 0.608220 0.300904 H\n0.984819 0.125304 0.456524 C\n0.856540 0.201088 0.245722 C\n0.754769 0.516658 0.196668 C\n0.600952 0.575993 0.991013 C\n0.138093 0.868380 0.484459 O\n0.927981 0.297615 0.592883 O\n0.693396 0.762894 0.872595 O\n0.364318 0.442179 0.943437 O\n",
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{
"id": "jvasp-112063",
"created_at": "2022-09-04T14:38:44.109535Z",
"updated_at": "2022-09-04T14:38:44.109576Z",
"structure_string": "Ti1 H18 C10 O4\n1.0\n5.980833 0.047549 -0.497683\n-0.587334 5.167356 -1.250212\n-0.140328 0.196373 9.145730\nTi H C O\n1 18 10 4\ndirect\n0.692823 0.358115 0.690260 Ti\n0.181719 0.909568 0.231646 H\n0.047134 0.130488 0.606951 H\n0.889303 0.734468 0.900998 H\n-0.003838 0.786998 0.733744 H\n0.092971 0.533762 0.820506 H\n0.158890 0.650633 0.073137 H\n0.787790 0.936833 0.522853 H\n0.219788 0.347368 0.250859 H\n0.892584 0.192079 0.440135 H\n0.083695 0.612974 0.517727 H\n0.266977 0.856132 0.478943 H\n0.411835 0.796294 0.903172 H\n0.269349 0.046146 -0.006086 H\n0.570299 0.163964 0.208861 H\n0.758419 0.978056 0.107486 H\n0.582842 0.778372 0.303599 H\n0.550304 0.576431 0.121672 H\n0.972321 0.502388 0.262523 H\n0.497107 0.753857 0.188612 C\n0.580118 0.985255 0.125236 C\n0.438878 -0.009039 0.977035 C\n0.225648 0.646457 0.454063 C\n0.157170 0.536303 0.284626 C\n0.536162 0.152612 0.879722 C\n0.413093 0.534404 0.528914 C\n0.879621 0.130566 0.546580 C\n0.949623 0.639575 0.795406 C\n0.240437 0.720279 0.189118 C\n0.459282 0.303030 0.486223 O\n0.407200 0.242196 0.786526 O\n0.750174 0.199027 0.876852 O\n0.532801 0.670905 0.649360 O\n",
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"density_atomic": 0.11616517412886895,
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{
"id": "jvasp-112191",
"created_at": "2022-09-04T14:38:44.105376Z",
"updated_at": "2022-09-04T14:38:44.105401Z",
"structure_string": "H20 Pb1 C12 O4\n1.0\n3.996250 -0.251134 -0.348763\n-0.481280 4.711320 -0.310853\n0.513128 1.090021 16.233324\nH Pb C O\n20 1 12 4\ndirect\n0.648471 0.486773 0.377566 H\n0.989567 0.389032 0.479233 H\n0.146031 0.280780 0.901520 H\n0.544941 0.269641 0.950954 H\n0.384374 0.496362 0.778858 H\n0.799878 0.495543 0.819067 H\n0.603351 0.690241 0.646040 H\n0.019241 0.689542 0.686391 H\n0.816522 0.865229 0.510957 H\n0.229559 0.852586 0.551448 H\n0.023702 0.013960 0.372807 H\n0.422621 -0.032937 0.414921 H\n0.292362 0.822703 0.896231 H\n0.700532 0.800755 0.938709 H\n0.511846 0.026424 0.759471 H\n0.929423 0.026547 0.799307 H\n0.743242 0.219014 0.620674 H\n0.160248 0.215094 0.660357 H\n0.251888 0.506775 0.327745 H\n0.403378 0.367247 0.518045 H\n0.857298 0.854120 0.151052 Pb\n0.203922 0.429473 0.024713 C\n0.347181 0.404702 0.941476 C\n0.487489 0.683779 0.900454 C\n0.596971 0.627131 0.814287 C\n0.714454 0.894734 0.765260 C\n0.818738 0.823443 0.679830 C\n0.256299 0.128895 0.404299 C\n0.038563 -0.004821 0.543170 C\n0.174499 0.241389 0.487656 C\n0.423908 0.356679 0.347044 C\n0.531445 0.229956 0.269106 C\n0.941104 0.082865 0.627781 C\n-0.021738 0.229202 0.045436 O\n0.765711 0.367403 0.229063 O\n0.388094 -0.022860 0.246572 O\n0.310514 0.651829 0.070180 O\n",
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"formula_full": "H20 Pb1 C12 O4",
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{
"id": "jvasp-119507",
"created_at": "2022-09-04T14:38:34.391216Z",
"updated_at": "2022-09-04T14:38:34.391242Z",
"structure_string": "Ba4 Y2 Cu6 O13\n1.0\n12.201174 -0.016609 2.802072\n10.976355 5.336028 2.690034\n-0.003438 0.015026 5.492106\nBa Y Cu O\n4 2 6 13\ndirect\n0.162742 0.645754 0.837258 Ba\n0.645752 0.162742 0.354247 Ba\n0.837258 0.354247 0.162742 Ba\n0.354247 0.837258 0.645752 Ba\n0.000000 0.500000 -0.000000 Y\n0.499999 0.000000 0.500000 Y\n0.743372 0.256628 0.743372 Cu\n0.256628 0.743373 0.256627 Cu\n0.933364 0.430463 0.569537 Cu\n0.430463 0.933365 0.066634 Cu\n0.066635 0.569537 0.430463 Cu\n0.569536 0.066636 0.933365 Cu\n0.304281 0.848041 0.151958 O\n0.151959 0.695720 0.304280 O\n0.695719 0.151960 0.848041 O\n0.690164 0.690166 0.809835 O\n0.190165 0.190165 0.309835 O\n0.311510 0.311512 0.688489 O\n0.190927 0.190928 0.809073 O\n0.809834 0.809835 0.690165 O\n0.309835 0.309835 0.190165 O\n0.809072 0.809073 0.190927 O\n0.848040 0.304281 0.695719 O\n0.688489 0.688489 0.311511 O\n0.500000 0.500000 0.500000 O\n",
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],
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"formula_full": "Ba4 Y2 Cu6 O13",
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{
"id": "jvasp-49235",
"created_at": "2022-09-04T14:38:34.392614Z",
"updated_at": "2022-09-04T14:38:34.392635Z",
"structure_string": "Na6 Ca6 Al2 As8\n1.0\n4.706874 -8.152545 0.000000\n4.706874 8.152545 -0.000000\n-0.000000 0.000000 7.184064\nNa Ca Al As\n6 6 2 8\ndirect\n0.136343 0.863656 0.827813 Na\n0.863655 0.727310 0.327813 Na\n0.272689 0.136344 0.327813 Na\n0.727310 0.863655 0.827813 Na\n0.136344 0.272689 0.827813 Na\n0.863656 0.136343 0.327813 Na\n0.474894 0.949789 0.499543 Ca\n0.474894 0.525105 0.499543 Ca\n0.525105 0.474894 0.999543 Ca\n0.949789 0.474894 0.999543 Ca\n0.050210 0.525105 0.499543 Ca\n0.525105 0.050210 0.999543 Ca\n0.333332 0.666667 0.120983 Al\n0.666667 0.333332 0.620982 Al\n0.333332 0.666667 0.769693 As\n0.189726 0.810273 0.228858 As\n0.810273 0.620547 0.728858 As\n0.379453 0.189726 0.728858 As\n0.620547 0.810273 0.228858 As\n0.189726 0.379453 0.228858 As\n0.810273 0.189726 0.728858 As\n0.666667 0.333332 0.269693 As\n",
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{
"id": "jvasp-112123",
"created_at": "2022-09-04T14:38:44.083203Z",
"updated_at": "2022-09-04T14:38:44.083224Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.267401 0.001519 0.061819\n2.124223 4.519598 0.034977\n-0.251568 -0.012992 18.056916\nSn H C F\n2 24 12 4\ndirect\n0.089558 0.526413 0.468307 Sn\n0.550909 0.597532 0.968304 Sn\n0.396788 0.690068 0.108915 H\n0.852536 0.539229 0.096721 H\n0.869066 0.025728 0.087576 H\n0.420414 0.176733 0.103430 H\n0.538443 0.946202 0.603214 H\n0.332159 0.585685 0.596759 H\n0.027950 0.433499 0.608905 H\n0.125587 0.888293 0.710446 H\n0.822584 0.741373 0.725731 H\n0.667311 0.397141 0.713231 H\n0.342420 0.271221 0.721385 H\n0.835701 0.098321 0.587569 H\n0.500805 0.381862 0.225839 H\n0.949952 0.236259 0.210340 H\n0.542596 0.973562 0.347486 H\n0.882041 0.081031 0.338944 H\n0.003203 0.430086 0.329435 H\n0.901626 0.044070 0.838979 H\n0.322942 0.568806 0.336207 H\n0.455654 0.147681 0.847190 H\n0.367706 0.692810 0.829427 H\n0.825218 0.558296 0.836239 H\n0.550778 0.851453 0.221686 H\n0.000862 0.726691 0.213238 H\n0.855102 0.926900 0.699390 C\n0.655108 0.208449 0.115458 C\n0.065660 0.619896 0.584771 C\n0.804360 0.915188 0.615386 C\n0.620669 0.504134 0.084781 C\n0.612956 0.216922 0.736363 C\n0.646722 0.212645 0.821765 C\n0.797602 0.910767 0.321863 C\n0.766889 0.906443 0.236479 C\n0.603596 0.512429 0.851202 C\n0.056468 0.611975 0.351214 C\n0.718382 0.196816 0.199429 C\n0.013656 0.677397 0.967552 F\n0.631575 0.446587 0.467486 F\n0.307976 0.077058 0.470063 F\n0.322210 0.046907 0.969960 F\n",
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{
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"created_at": "2022-09-04T14:38:45.142690Z",
"updated_at": "2022-09-04T14:38:45.142718Z",
"structure_string": "Mg1 Cu3 Sn4 O12\n1.0\n6.297428 -0.000000 -2.226477\n-3.148714 5.453732 -2.226477\n-0.000000 -0.000000 6.679431\nMg Cu Sn O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.500000 -0.000000 Sn\n0.500000 0.000000 -0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.526797 0.832078 0.694718 O\n0.305281 0.473203 0.167921 O\n0.832079 0.694719 0.526796 O\n0.862641 0.167921 0.694719 O\n0.832079 0.305281 0.137359 O\n0.694720 0.862640 0.167921 O\n0.473204 0.167921 0.305281 O\n0.694720 0.526796 0.832078 O\n0.167922 0.694719 0.862640 O\n0.305281 0.137359 0.832078 O\n0.167922 0.305281 0.473203 O\n0.137360 0.832078 0.305280 O\n",
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{
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"created_at": "2022-09-04T14:38:44.692227Z",
"updated_at": "2022-09-04T14:38:44.692244Z",
"structure_string": "Li6 V2 O2 F10\n1.0\n5.053421 -0.124686 -0.223730\n-1.726938 5.341254 0.396744\n-0.151829 0.353622 8.079555\nLi V O F\n6 2 2 10\ndirect\n0.059079 0.919020 0.652684 Li\n0.559082 0.419017 0.152687 Li\n-0.010258 0.389059 0.688208 Li\n0.489748 0.889060 0.188208 Li\n0.484986 0.745627 0.826939 Li\n-0.015013 0.245631 0.326939 Li\n0.522822 0.567041 0.499619 V\n0.022820 0.067037 -0.000381 V\n0.217409 0.072324 0.172574 O\n0.717400 0.572322 0.672575 O\n0.707380 0.751150 0.041950 F\n0.802413 0.054285 0.773581 F\n0.302414 0.554286 0.273579 F\n0.771066 0.214631 0.090579 F\n0.271055 0.714634 0.590577 F\n0.220921 0.905740 0.877110 F\n0.720922 0.405738 0.377112 F\n0.729785 0.896321 0.392547 F\n0.229785 0.396327 0.892545 F\n0.207378 0.251155 0.541951 F\n",
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{
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"created_at": "2022-09-04T14:38:31.677825Z",
"updated_at": "2022-09-04T14:38:31.677851Z",
"structure_string": "Li4 Mn4 Nb4 O16\n1.0\n5.924860 -0.000000 -0.000000\n0.000000 5.924860 -0.000000\n-0.000000 0.000000 8.493717\nLi Mn Nb O\n4 4 4 16\ndirect\n0.000000 0.244803 0.000000 Li\n0.000000 0.755197 0.500000 Li\n0.244803 0.000000 0.250000 Li\n0.755197 0.000000 0.750000 Li\n0.255434 0.500000 0.250000 Mn\n0.500000 0.255434 0.000000 Mn\n0.500000 0.744566 0.500000 Mn\n0.744566 0.500000 0.750000 Mn\n0.750674 0.750674 0.125000 Nb\n0.750674 0.249326 0.375000 Nb\n0.249326 0.750674 0.875000 Nb\n0.249326 0.249326 0.625000 Nb\n0.735284 0.978456 0.494968 O\n0.735284 0.021544 0.005032 O\n0.737202 0.496487 0.983314 O\n0.737202 0.503513 0.516687 O\n0.503513 0.737202 0.733314 O\n0.503513 0.262798 0.766687 O\n0.496487 0.737202 0.266687 O\n0.021544 0.735284 0.244968 O\n0.262798 0.503513 0.483314 O\n0.262798 0.496487 0.016687 O\n0.264716 0.978456 0.505032 O\n0.264716 0.021544 -0.005032 O\n0.978456 0.264716 0.744968 O\n0.021544 0.264716 0.255032 O\n0.496487 0.262798 0.233313 O\n0.978456 0.735284 0.755032 O\n",
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"formula_full": "Li4 Mn4 Nb4 O16",
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{
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"created_at": "2022-09-04T14:38:34.449792Z",
"updated_at": "2022-09-04T14:38:34.449809Z",
"structure_string": "Mo1 W3 Se6 S2\n1.0\n3.291698 -0.000000 -0.000000\n-1.645848 2.850664 0.000025\n-0.000000 0.000266 34.447399\nMo W Se S\n1 3 6 2\ndirect\n0.333233 0.666467 0.095021 Mo\n0.333336 0.666671 0.467011 W\n0.666653 0.333305 0.280914 W\n0.666779 0.333556 0.659974 W\n0.333438 0.666879 0.709147 Se\n0.666568 0.333135 0.046131 Se\n0.666660 0.333319 0.417795 Se\n0.666556 0.333110 0.143958 Se\n0.666671 0.333342 0.516235 Se\n0.333457 0.666915 0.610741 Se\n0.333323 0.666644 0.325693 S\n0.333327 0.666654 0.236129 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 6.08938245036747,
"density_atomic": 0.037124344644460495,
"volume": 323.23802924802817,
"volume_molar": 16.221540925971855,
"formula_full": "Mo1 W3 Se6 S2",
"formula_reduced": "MoW3(Se3S)2",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 4.207763008333334,
"spacegroup": 156
},
{
"id": "jvasp-118996",
"created_at": "2022-09-04T14:38:32.019774Z",
"updated_at": "2022-09-04T14:38:32.019805Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.830087 0.000000 0.000000\n-0.000000 5.604808 1.257131\n-0.000000 -0.058381 13.391044\nLi Mn Co O\n7 4 1 12\ndirect\n0.500000 0.834581 0.822624 Li\n0.500000 0.490457 0.524851 Li\n0.500000 0.175673 0.155310 Li\n0.000000 0.164982 0.664734 Li\n0.000000 0.819334 0.352298 Li\n0.000000 0.509327 0.980914 Li\n0.000000 0.665818 0.669705 Li\n0.000000 0.009258 0.990275 Mn\n0.500000 0.985971 0.516863 Mn\n0.000000 0.329797 0.342589 Mn\n0.500000 0.664668 0.160904 Mn\n0.500000 0.358243 0.811327 Co\n0.500000 0.778772 0.991213 O\n0.500000 0.406082 0.673392 O\n0.500000 0.094475 0.349348 O\n0.000000 0.095977 0.847277 O\n0.000000 0.769566 0.504242 O\n0.000000 0.434176 0.165314 O\n0.500000 0.921276 0.652918 O\n0.500000 0.563567 0.335645 O\n0.500000 0.227717 0.001134 O\n0.000000 0.223045 0.506760 O\n0.000000 0.903269 0.149054 O\n0.000000 0.573978 0.831303 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.055448208361227,
"density_atomic": 0.11287864993795206,
"volume": 212.61770948884038,
"volume_molar": 5.335057394210768,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy_above_hull": 2.7891054943965514,
"spacegroup": 6
}
]
}