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{
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{
"id": "mp-1202896",
"created_at": "2022-09-04T14:48:09.118549Z",
"structure_string": "Fe4 Mo4 H4 Se4 O28\n1.0\n2.785082 10.081185 0.000000\n-2.785082 10.081185 0.000000\n0.000000 9.192193 10.253300\nFe Mo H Se O\n4 4 4 4 28\ndirect\n0.615797 0.917178 0.377671 Fe\n0.082822 0.384203 0.122329 Fe\n0.384203 0.082822 0.622329 Fe\n0.917178 0.615797 0.877671 Fe\n0.041551 0.750112 0.409464 Mo\n0.249888 0.958449 0.090536 Mo\n0.958449 0.249888 0.590536 Mo\n0.750112 0.041551 0.909464 Mo\n0.764926 0.296327 0.268273 H\n0.703673 0.235074 0.231727 H\n0.235074 0.703673 0.731727 H\n0.296327 0.764926 0.768273 H\n0.228106 0.523025 0.176151 Se\n0.476975 0.771894 0.323849 Se\n0.771894 0.476975 0.823849 Se\n0.523025 0.228106 0.676151 Se\n0.838249 0.161751 0.250000 O\n0.161752 0.838249 0.750000 O\n0.004107 0.865677 0.485202 O\n0.134323 0.995893 0.014798 O\n0.995893 0.134323 0.514798 O\n0.865677 0.004107 0.985202 O\n0.301532 0.698468 0.250000 O\n0.698468 0.301532 0.750000 O\n0.233269 0.426503 0.496993 O\n0.573497 0.766731 0.003007 O\n0.766731 0.573497 0.503007 O\n0.426503 0.233269 0.996993 O\n0.702927 0.920961 0.474872 O\n0.079039 0.297073 0.025128 O\n0.297073 0.079039 0.525128 O\n0.920961 0.702927 0.974872 O\n0.984401 0.728280 0.284161 O\n0.271720 0.015599 0.215839 O\n0.015599 0.271720 0.715839 O\n0.728280 0.984401 0.784161 O\n0.477724 0.254442 0.253862 O\n0.745558 0.522276 0.246138 O\n0.522276 0.745558 0.746138 O\n0.254442 0.477724 0.753862 O\n0.103100 0.448203 0.214923 O\n0.551797 0.896900 0.285077 O\n0.896900 0.551797 0.785077 O\n0.448203 0.103100 0.714923 O\n",
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],
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"formula_full": "Fe4 Mo4 H4 Se4 O28",
"formula_reduced": "FeMoHSeO7",
"formula_anonymous": "ABCDE7",
"energy": -313.72292095,
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"updated_at": "2021-11-28T01:38:27.164000Z",
"spacegroup": 15
},
{
"id": "mp-25406",
"created_at": "2022-09-04T14:47:21.699762Z",
"structure_string": "Li2 Fe2 P2 C2 O14\n1.0\n6.438912 0.000000 0.000000\n0.000000 5.212629 0.000000\n0.000000 0.628567 8.629733\nLi Fe P C O\n2 2 2 2 14\ndirect\n0.981034 0.702804 0.215755 Li\n0.481034 0.297196 0.784245 Li\n0.746945 0.286748 0.351516 Fe\n0.246945 0.713252 0.648484 Fe\n0.254199 0.233840 0.423632 P\n0.754199 0.766160 0.576368 P\n0.752087 0.221434 0.065485 C\n0.252087 0.778566 0.934515 C\n0.446710 0.294524 0.323090 O\n0.761334 0.448423 0.118229 O\n0.277159 0.966859 0.828539 O\n0.777159 0.033141 0.171461 O\n0.561981 0.673432 0.670647 O\n0.768241 0.636639 0.420257 O\n0.946710 0.705476 0.676910 O\n0.261334 0.551577 0.881771 O\n0.061981 0.326568 0.329353 O\n0.239529 0.937305 0.464180 O\n0.713981 0.188113 0.926166 O\n0.213981 0.811887 0.073834 O\n0.739529 0.062695 0.535820 O\n0.268241 0.363361 0.579743 O\n",
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"elements": [
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],
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"density": 2.4969107836694935,
"density_atomic": 0.07595493846782188,
"volume": 289.6454192944972,
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"formula_full": "Li2 Fe2 P2 C2 O14",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -164.94558841,
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"updated_at": "2021-11-28T01:38:04.979000Z",
"spacegroup": 4
},
{
"id": "mp-25414",
"created_at": "2022-09-04T14:46:36.719451Z",
"structure_string": "Li2 P2 W2 C2 O14\n1.0\n6.535484 0.000000 0.000000\n0.000000 5.167073 0.000000\n0.000000 0.695562 8.893352\nLi P W C O\n2 2 2 2 14\ndirect\n0.992953 0.260746 0.212325 Li\n0.492953 0.739254 0.787675 Li\n0.249544 0.714368 0.427073 P\n0.749544 0.285632 0.572927 P\n0.744855 0.792568 0.328509 W\n0.244855 0.207432 0.671491 W\n0.756456 0.717653 0.050252 C\n0.256456 0.282347 0.949748 C\n0.558319 0.184612 0.660774 O\n0.759263 0.951154 0.111909 O\n0.276659 0.474912 0.841212 O\n0.776659 0.525088 0.158788 O\n0.434746 0.775386 0.324667 O\n0.767749 0.159494 0.422253 O\n0.934746 0.224614 0.675333 O\n0.267749 0.840506 0.577747 O\n0.058319 0.815388 0.339226 O\n0.233510 0.413819 0.462481 O\n0.729145 0.691833 0.916277 O\n0.229145 0.308167 0.083723 O\n0.733510 0.586181 0.537519 O\n0.259263 0.048846 0.888091 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.823557209859242,
"density_atomic": 0.07325459062735247,
"volume": 300.3224755143938,
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"formula_full": "Li2 P2 W2 C2 O14",
"formula_reduced": "LiPWCO7",
"formula_anonymous": "ABCDE7",
"energy": -177.20218810000003,
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"updated_at": "2021-11-28T01:37:41.697000Z",
"spacegroup": 4
},
{
"id": "mp-1211927",
"created_at": "2022-09-04T14:45:19.736858Z",
"structure_string": "K4 U4 H4 Se4 O28\n1.0\n8.172156 0.000000 0.000000\n0.000000 8.474589 0.000000\n0.000000 4.080434 11.455085\nK U H Se O\n4 4 4 4 28\ndirect\n0.963643 0.943861 0.778173 K\n0.036357 0.056139 0.221827 K\n0.463643 0.056139 0.721827 K\n0.536357 0.943861 0.278173 K\n0.076095 0.454103 0.770631 U\n0.923905 0.545897 0.229369 U\n0.576095 0.545897 0.729369 U\n0.423905 0.454103 0.270631 U\n0.770881 0.706822 0.526501 H\n0.229119 0.293178 0.473499 H\n0.270881 0.293178 0.973499 H\n0.729119 0.706822 0.026501 H\n0.254894 0.824142 0.537973 Se\n0.745106 0.175858 0.462027 Se\n0.754894 0.175858 0.962027 Se\n0.245106 0.824142 0.037973 Se\n0.338079 0.506741 0.794746 O\n0.661921 0.493259 0.205254 O\n0.838079 0.493259 0.705254 O\n0.161921 0.506741 0.294746 O\n0.451554 0.757903 0.572393 O\n0.548446 0.242097 0.427607 O\n0.951554 0.242097 0.927607 O\n0.048446 0.757903 0.072393 O\n0.209250 0.962548 0.602310 O\n0.790750 0.037452 0.397690 O\n0.709250 0.037452 0.897690 O\n0.290750 0.962548 0.102310 O\n0.033812 0.608124 0.842720 O\n0.966188 0.391876 0.157280 O\n0.533812 0.391876 0.657280 O\n0.466188 0.608124 0.342720 O\n0.130489 0.654426 0.593022 O\n0.869511 0.345574 0.406978 O\n0.630489 0.345574 0.906978 O\n0.369511 0.654426 0.093022 O\n0.261460 0.895079 0.895140 O\n0.738540 0.104921 0.104860 O\n0.761460 0.104921 0.604860 O\n0.238540 0.895079 0.395140 O\n0.141973 0.282914 0.719274 O\n0.858027 0.717086 0.280726 O\n0.641973 0.717086 0.780726 O\n0.358027 0.282914 0.219274 O\n",
"nsites": 44,
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"elements": [
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"U",
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],
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"density": 3.927466900526703,
"density_atomic": 0.05546245214222293,
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"formula_full": "K4 U4 H4 Se4 O28",
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"updated_at": "2021-11-28T01:37:06.851000Z",
"spacegroup": 14
},
{
"id": "mp-1227280",
"created_at": "2022-09-04T14:45:03.911686Z",
"structure_string": "Ca4 Zr4 Nb4 Fe4 O28\n1.0\n3.729717 6.477910 0.000000\n-3.729717 6.477910 0.000000\n0.000000 2.170031 11.393447\nCa Zr Nb Fe O\n4 4 4 4 28\ndirect\n0.494774 0.249079 0.002908 Ca\n0.745050 0.499333 0.488479 Ca\n0.499333 0.745050 0.988479 Ca\n0.249079 0.494774 0.502908 Ca\n0.256377 0.998229 0.528199 Zr\n0.019370 0.730521 0.977991 Zr\n0.730521 0.019370 0.477991 Zr\n0.998229 0.256377 0.028199 Zr\n0.123849 0.874157 0.254280 Nb\n0.874157 0.123849 0.754280 Nb\n0.854301 0.632234 0.740686 Nb\n0.632234 0.854301 0.240686 Nb\n0.534775 0.383891 0.244770 Fe\n0.383891 0.534775 0.744770 Fe\n0.364436 0.134084 0.760270 Fe\n0.134084 0.364436 0.260270 Fe\n0.448736 0.179793 0.218652 O\n0.839935 0.582232 0.283633 O\n0.582232 0.839935 0.783633 O\n0.179793 0.448736 0.718652 O\n0.286177 0.119178 0.935229 O\n0.875560 0.714768 0.568653 O\n0.714768 0.875560 0.068653 O\n0.119178 0.286177 0.435229 O\n0.881632 0.535904 0.916601 O\n0.455447 0.119581 0.580897 O\n0.119581 0.455447 0.080897 O\n0.535904 0.881632 0.416601 O\n0.563355 0.231860 0.786340 O\n0.774015 0.436891 0.712600 O\n0.436891 0.774015 0.212600 O\n0.231860 0.563355 0.286340 O\n0.113960 0.867352 0.082753 O\n0.132017 0.886904 0.417850 O\n0.886904 0.132017 0.917850 O\n0.867352 0.113960 0.582753 O\n0.162880 0.068015 0.707292 O\n0.948170 0.830501 0.795716 O\n0.830501 0.948170 0.295716 O\n0.068015 0.162880 0.207292 O\n0.602685 0.331322 0.401387 O\n0.665336 0.393073 0.093305 O\n0.393073 0.665336 0.593305 O\n0.331322 0.602685 0.901387 O\n",
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"formula_full": "Ca4 Zr4 Nb4 Fe4 O28",
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"energy": -389.41140646,
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{
"id": "mp-773432",
"created_at": "2022-09-04T14:45:42.433668Z",
"structure_string": "K2 Mn2 P2 C2 O14\n1.0\n6.211377 0.000000 0.000000\n0.000000 5.403057 0.000000\n0.000000 0.225941 10.006577\nK Mn P C O\n2 2 2 2 14\ndirect\n0.592241 0.755100 0.765017 K\n0.092241 0.244900 0.234983 K\n0.228837 0.226460 0.645824 Mn\n0.728837 0.773540 0.354176 Mn\n0.733635 0.274499 0.557339 P\n0.233635 0.725501 0.442661 P\n0.253973 0.280508 0.887582 C\n0.753973 0.719492 0.112418 C\n0.779886 0.687857 0.991389 O\n0.243651 0.064545 0.829659 O\n0.237210 0.462445 0.797025 O\n0.923319 0.220505 0.655599 O\n0.539339 0.224318 0.652860 O\n0.237564 0.892834 0.563841 O\n0.732497 0.552057 0.513619 O\n0.232497 0.447943 0.486381 O\n0.737564 0.107166 0.436159 O\n0.039339 0.775682 0.347140 O\n0.423319 0.779495 0.344401 O\n0.737210 0.537555 0.202975 O\n0.743651 0.935455 0.170341 O\n0.279886 0.312143 0.008611 O\n",
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"volume": 335.8249667034031,
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"formula_full": "K2 Mn2 P2 C2 O14",
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{
"id": "mp-677151",
"created_at": "2022-09-04T14:42:45.980588Z",
"structure_string": "Yb4 Ti4 Cd4 Sb4 O28\n1.0\n7.301351 0.000000 0.000000\n0.000000 7.301351 0.000000\n0.000000 0.000000 10.336406\nYb Ti Cd Sb O\n4 4 4 4 28\ndirect\n0.000000 0.745486 0.000000 Yb\n0.745486 0.000000 0.750000 Yb\n0.000000 0.254514 0.500000 Yb\n0.254514 0.000000 0.250000 Yb\n0.765475 0.000000 0.250000 Ti\n0.000000 0.765475 0.500000 Ti\n0.000000 0.234525 0.000000 Ti\n0.234525 0.000000 0.750000 Ti\n0.500000 0.249510 0.500000 Cd\n0.500000 0.750490 0.000000 Cd\n0.750490 0.500000 0.750000 Cd\n0.249510 0.500000 0.250000 Cd\n0.246486 0.500000 0.750000 Sb\n0.500000 0.753514 0.500000 Sb\n0.500000 0.246486 0.000000 Sb\n0.753514 0.500000 0.250000 Sb\n0.255872 0.744128 0.125000 O\n0.551328 0.954240 0.371450 O\n0.754957 0.755445 0.571577 O\n0.744128 0.255872 0.625000 O\n0.755445 0.754957 0.178423 O\n0.949581 0.949581 0.375000 O\n0.050419 0.050419 0.875000 O\n0.050419 0.949581 0.625000 O\n0.045760 0.448672 0.878550 O\n0.245043 0.244555 0.071577 O\n0.245043 0.755445 0.428423 O\n0.244555 0.754957 0.821577 O\n0.244555 0.245043 0.678423 O\n0.448672 0.045760 0.871450 O\n0.448672 0.954240 0.628550 O\n0.452129 0.452129 0.875000 O\n0.547871 0.547871 0.375000 O\n0.551328 0.045760 0.128550 O\n0.547871 0.452129 0.125000 O\n0.755445 0.245043 0.321577 O\n0.754957 0.244555 0.928423 O\n0.949581 0.050419 0.125000 O\n0.954240 0.551328 0.378550 O\n0.954240 0.448672 0.121450 O\n0.045760 0.551328 0.621450 O\n0.255872 0.255872 0.375000 O\n0.452129 0.547871 0.625000 O\n0.744128 0.744128 0.875000 O\n",
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{
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"created_at": "2022-09-04T14:40:30.417171Z",
"structure_string": "Na2 Fe2 As2 C2 O14\n1.0\n9.352074 0.000000 0.016559\n0.000000 6.681705 0.000000\n0.240937 0.000000 5.392122\nNa Fe As C O\n2 2 2 2 14\ndirect\n0.230550 0.482563 0.232728 Na\n0.769450 0.982563 0.767272 Na\n0.352060 0.762840 0.792648 Fe\n0.647940 0.262840 0.207352 Fe\n0.428441 0.253567 0.722235 As\n0.571559 0.753567 0.277765 As\n0.082434 0.745756 0.724460 C\n0.917566 0.245756 0.275540 C\n0.049610 0.251528 0.307471 O\n0.134213 0.748665 0.942497 O\n0.177384 0.738610 0.541003 O\n0.322550 0.051173 0.787634 O\n0.325904 0.457816 0.801216 O\n0.411610 0.740291 0.133430 O\n0.470213 0.265039 0.405435 O\n0.529787 0.765039 0.594565 O\n0.588390 0.240291 0.866570 O\n0.674096 0.957816 0.198784 O\n0.677450 0.551173 0.212366 O\n0.822616 0.238610 0.458997 O\n0.865787 0.248665 0.057503 O\n0.950390 0.751528 0.692529 O\n",
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