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{
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{
"id": "mp-1221893",
"created_at": "2022-09-04T14:48:29.611503Z",
"structure_string": "Mn2 Co1 Ni1 Sb2\n1.0\n7.082551 -2.133594 0.000000\n7.082551 2.133594 0.000000\n6.439813 0.000000 3.639170\nMn Co Ni Sb\n2 1 1 2\ndirect\n0.749329 0.749329 0.749329 Mn\n0.250650 0.250650 0.250650 Mn\n0.999804 0.999804 0.999804 Co\n0.500122 0.500122 0.500122 Ni\n0.124370 0.124370 0.124370 Sb\n0.625724 0.625724 0.625724 Sb\n",
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{
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"spacegroup": 71
},
{
"id": "mp-1209363",
"created_at": "2022-09-04T14:48:29.612431Z",
"structure_string": "Rb4 U2 Te6\n1.0\n7.143866 4.121198 0.000000\n-7.143866 4.121198 0.000000\n0.000000 2.773941 8.611619\nRb U Te\n4 2 6\ndirect\n0.500000 0.500000 0.000000 Rb\n0.656502 0.343498 0.500000 Rb\n0.343498 0.656502 0.500000 Rb\n0.000000 0.000000 0.500000 Rb\n0.832357 0.167643 0.000000 U\n0.167643 0.832357 0.000000 U\n0.809534 0.809534 0.200702 Te\n0.190466 0.190466 0.799298 Te\n0.431711 0.053500 0.203333 Te\n0.568289 0.946500 0.796667 Te\n0.946500 0.568289 0.796667 Te\n0.053500 0.431711 0.203333 Te\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.185654059041682,
"density_atomic": 0.023665171873141686,
"volume": 507.0742804796259,
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"formula_full": "Rb4 U2 Te6",
"formula_reduced": "Rb2UTe3",
"formula_anonymous": "AB2C3",
"energy": -58.878112990000005,
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"updated_at": "2021-11-28T01:39:52.059000Z",
"spacegroup": 12
},
{
"id": "mp-25421",
"created_at": "2022-09-04T14:48:29.616788Z",
"structure_string": "Li4 V4 P4 C4 O28\n1.0\n0.000090 6.245208 -0.000189\n0.295790 -0.000259 8.740619\n10.798755 0.000148 0.259009\nLi V P C O\n4 4 4 4 28\ndirect\n0.939807 0.182530 0.121469 Li\n0.939735 0.182434 0.621486 Li\n0.439788 0.817467 0.378514 Li\n0.439747 0.817576 0.878513 Li\n0.754492 0.333399 0.895122 V\n0.254552 0.666601 0.604945 V\n0.754056 0.333217 0.395126 V\n0.254246 0.666757 0.104899 V\n0.258565 0.442294 0.360960 P\n0.258908 0.442430 0.860966 P\n0.758673 0.557710 0.139042 P\n0.758936 0.557565 0.639039 P\n0.749433 0.060517 0.367034 C\n0.749370 0.060628 0.867050 C\n0.249451 0.939467 0.132950 C\n0.249365 0.939404 0.632933 C\n0.458721 0.339997 0.394905 O\n0.458888 0.340107 0.895000 O\n0.958815 0.659977 0.105105 O\n0.958911 0.659890 0.604999 O\n0.766687 0.124315 0.476265 O\n0.766786 0.124496 0.976321 O\n0.266718 0.875666 0.023726 O\n0.266813 0.875522 0.523690 O\n0.272754 0.830456 0.224601 O\n0.272872 0.830456 0.724504 O\n0.772722 0.169535 0.275389 O\n0.772862 0.169571 0.775506 O\n0.564314 0.658477 0.100978 O\n0.564700 0.658609 0.600961 O\n0.064235 0.341533 0.399014 O\n0.064657 0.341414 0.899032 O\n0.770824 0.411326 0.066451 O\n0.770574 0.411214 0.566382 O\n0.270845 0.588671 0.433545 O\n0.270605 0.588789 0.933606 O\n0.259604 0.481793 0.220414 O\n0.259761 0.481665 0.720385 O\n0.759573 0.518206 0.279579 O\n0.759751 0.518332 0.779617 O\n0.707764 0.925353 0.352273 O\n0.707585 0.925517 0.852481 O\n0.207763 0.074622 0.147699 O\n0.207573 0.074496 0.647521 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "C-Li-O-P-V",
"density": 2.4004830640903934,
"density_atomic": 0.07470377369170172,
"volume": 588.9930029717847,
"volume_molar": 8.061360842161784,
"formula_full": "Li4 V4 P4 C4 O28",
"formula_reduced": "LiVPCO7",
"formula_anonymous": "ABCDE7",
"energy": -345.57912675,
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"updated_at": "2021-11-28T01:39:47.953000Z",
"spacegroup": 4
},
{
"id": "mp-19923",
"created_at": "2022-09-04T14:48:29.624324Z",
"structure_string": "Gd2 Al4\n1.0\n0.000000 3.957091 3.957091\n3.957091 0.000000 3.957091\n3.957091 3.957091 0.000000\nGd Al\n2 4\ndirect\n0.000000 0.000000 0.000000 Gd\n0.250000 0.250000 0.250000 Gd\n0.625000 0.625000 0.625000 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n",
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"elements": [
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"density": 5.660330478662184,
"density_atomic": 0.04841647215355521,
"volume": 123.92476636816302,
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"formula_full": "Gd2 Al4",
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"formula_anonymous": "AB2",
"energy": -46.32055245,
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"updated_at": "2021-11-28T01:39:42.803000Z",
"spacegroup": 227
},
{
"id": "mp-1205332",
"created_at": "2022-09-04T14:48:29.631591Z",
"structure_string": "Te12 Rh2 Br6\n1.0\n5.568077 -7.725719 0.000000\n5.568077 7.725719 0.000000\n-5.151375 0.000000 8.009591\nTe Rh Br\n12 2 6\ndirect\n0.929094 0.170210 0.185654 Te\n0.185654 0.929094 0.170210 Te\n0.170210 0.185654 0.929094 Te\n0.685654 0.670210 0.429094 Te\n0.429094 0.685654 0.670210 Te\n0.670210 0.429094 0.685654 Te\n0.070906 0.829790 0.814346 Te\n0.814346 0.070906 0.829790 Te\n0.829790 0.814346 0.070906 Te\n0.314346 0.329790 0.570906 Te\n0.570906 0.314346 0.329790 Te\n0.329790 0.570906 0.314346 Te\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n0.987257 0.512743 0.250000 Br\n0.250000 0.987257 0.512743 Br\n0.512743 0.250000 0.987257 Br\n0.750000 0.012743 0.487257 Br\n0.487257 0.750000 0.012743 Br\n0.012743 0.487257 0.750000 Br\n",
"nsites": 20,
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"elements": [
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],
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"volume": 689.1035320914684,
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"formula_full": "Te12 Rh2 Br6",
"formula_reduced": "Te6RhBr3",
"formula_anonymous": "AB3C6",
"energy": -72.02510308999999,
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"updated_at": "2021-11-28T01:39:42.121000Z",
"spacegroup": 167
},
{
"id": "mp-1220455",
"created_at": "2022-09-04T14:48:29.633728Z",
"structure_string": "Nb1 W3 S8\n1.0\n3.236920 0.000000 0.000000\n0.000000 5.609311 0.000000\n0.000000 0.000000 13.071172\nNb W S\n1 3 8\ndirect\n0.500000 0.828016 0.500000 Nb\n0.000000 0.338538 0.500000 W\n0.000000 0.666530 0.000000 W\n0.500000 0.166594 0.000000 W\n0.500000 0.833237 0.880901 S\n0.000000 0.333320 0.880907 S\n0.000000 0.661311 0.622357 S\n0.500000 0.172294 0.618794 S\n0.000000 0.661311 0.377643 S\n0.500000 0.172294 0.381206 S\n0.500000 0.833237 0.119099 S\n0.000000 0.333320 0.119093 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.303649063490515,
"density_atomic": 0.05056211488426301,
"volume": 237.331844751116,
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"formula_full": "Nb1 W3 S8",
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"energy": -96.35116920000002,
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"updated_at": "2021-11-28T01:39:55.915000Z",
"spacegroup": 25
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{
"id": "mp-1077267",
"created_at": "2022-09-04T14:48:29.634043Z",
"structure_string": "Er2 Si4\n1.0\n-1.967918 1.967918 7.359558\n1.967918 -1.967918 7.359558\n1.967918 1.967918 -7.359558\nEr Si\n2 4\ndirect\n0.750000 0.250000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.167953 0.667953 0.500000 Si\n0.582047 0.582047 0.000000 Si\n0.332047 0.832047 0.500000 Si\n0.417953 0.417953 0.000000 Si\n",
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"volume": 114.0054780032562,
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"formula_full": "Er2 Si4",
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{
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"created_at": "2022-09-04T14:48:29.635695Z",
"structure_string": "Ti6 Cl18\n1.0\n3.052877 -5.287737 0.000000\n3.052877 5.287737 0.000000\n0.000000 0.000000 19.056974\nTi Cl\n6 18\ndirect\n0.000000 0.000000 0.165493 Ti\n0.000000 0.000000 0.834507 Ti\n0.666667 0.333333 0.500000 Ti\n0.333333 0.666667 0.834485 Ti\n0.333333 0.666667 0.500000 Ti\n0.333333 0.666667 0.165515 Ti\n0.647048 0.999966 0.426117 Cl\n0.666724 0.980444 0.760691 Cl\n0.352918 0.352952 0.426117 Cl\n0.019556 0.333276 0.239309 Cl\n0.314741 0.981332 0.908176 Cl\n0.000034 0.352952 0.573883 Cl\n0.647048 0.647082 0.573883 Cl\n0.000034 0.647082 0.426117 Cl\n0.666724 0.686279 0.239309 Cl\n0.018668 0.333409 0.908176 Cl\n0.313721 0.333276 0.760691 Cl\n0.352918 0.999966 0.573883 Cl\n0.666591 0.685259 0.908176 Cl\n0.313721 0.980444 0.239309 Cl\n0.019556 0.686279 0.760691 Cl\n0.018668 0.685259 0.091824 Cl\n0.666591 0.981332 0.091824 Cl\n0.314741 0.333409 0.091824 Cl\n",
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"density": 2.4974387875818342,
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"volume": 615.266246425413,
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"formula_full": "Ti6 Cl18",
"formula_reduced": "TiCl3",
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"updated_at": "2021-11-28T01:39:54.021000Z",
"spacegroup": 149
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{
"id": "mp-1522211",
"created_at": "2022-09-04T14:48:29.645891Z",
"structure_string": "Na1 Pr1 Mn1 W1 O6\n1.0\n-0.000000 -4.032044 -4.032044\n4.032044 0.000000 -4.032044\n4.032044 -4.032044 0.000000\nNa Pr Mn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Pr\n-0.000000 -0.000000 -0.000000 Mn\n0.500000 0.500000 0.500000 W\n0.739722 0.260278 0.260278 O\n0.260278 0.739722 0.739722 O\n0.739722 0.260278 0.739722 O\n0.260278 0.739722 0.260278 O\n0.739722 0.739722 0.260278 O\n0.260278 0.260278 0.739722 O\n",
"nsites": 10,
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"W",
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],
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"density": 6.316233533516602,
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"volume": 131.10093343717188,
"volume_molar": 7.895082749260396,
"formula_full": "Na1 Pr1 Mn1 W1 O6",
"formula_reduced": "NaPrMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -82.84405059,
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{
"id": "mp-704417",
"created_at": "2022-09-04T14:48:29.646770Z",
"structure_string": "Rb28 U32 V8 Cl4 O128\n1.0\n11.914070 0.000000 0.000000\n0.000000 14.446478 0.000000\n0.000000 0.000000 21.602993\nRb U V Cl O\n28 32 8 4 128\ndirect\n0.921674 0.523337 0.353399 Rb\n0.755905 0.980463 0.976065 Rb\n0.578326 0.023337 0.353399 Rb\n0.045432 0.971884 0.846540 Rb\n0.045432 0.971884 0.653460 Rb\n0.244095 0.019537 0.476065 Rb\n0.755905 0.980463 0.523935 Rb\n0.954568 0.028116 0.346540 Rb\n0.744095 0.480463 0.523935 Rb\n0.954568 0.028116 0.153460 Rb\n0.578326 0.023337 0.146601 Rb\n0.454568 0.471884 0.846540 Rb\n0.255905 0.519537 0.476065 Rb\n0.421674 0.976663 0.853399 Rb\n0.078326 0.476663 0.646601 Rb\n0.764475 0.368803 0.750000 Rb\n0.545432 0.528116 0.346540 Rb\n0.235525 0.631197 0.250000 Rb\n0.921674 0.523337 0.146601 Rb\n0.735525 0.868803 0.750000 Rb\n0.244095 0.019537 0.023935 Rb\n0.078326 0.476663 0.853399 Rb\n0.421674 0.976663 0.646601 Rb\n0.264475 0.131197 0.250000 Rb\n0.454568 0.471884 0.653460 Rb\n0.255905 0.519537 0.023935 Rb\n0.545432 0.528116 0.153460 Rb\n0.744095 0.480463 0.976065 Rb\n0.481107 0.222429 0.750000 U\n0.542574 0.728620 0.575799 U\n0.451660 0.730319 0.750000 U\n0.930197 0.721133 0.576471 U\n0.457426 0.271380 0.424201 U\n0.548340 0.269681 0.250000 U\n0.042574 0.771380 0.424201 U\n0.957426 0.228620 0.924201 U\n0.957426 0.228620 0.575799 U\n0.018893 0.722429 0.750000 U\n0.736044 0.748925 0.405874 U\n0.930197 0.721133 0.923529 U\n0.736044 0.748925 0.094126 U\n0.763956 0.248925 0.094126 U\n0.763956 0.248925 0.405874 U\n0.981107 0.277571 0.250000 U\n0.542574 0.728620 0.924201 U\n0.518893 0.777571 0.250000 U\n0.430197 0.778867 0.423529 U\n0.042574 0.771380 0.075799 U\n0.263956 0.251075 0.594126 U\n0.951660 0.769681 0.250000 U\n0.569803 0.221133 0.576471 U\n0.236044 0.751075 0.905874 U\n0.048340 0.230319 0.750000 U\n0.069803 0.278867 0.076471 U\n0.430197 0.778867 0.076471 U\n0.236044 0.751075 0.594126 U\n0.569803 0.221133 0.923529 U\n0.069803 0.278867 0.423529 U\n0.263956 0.251075 0.905874 U\n0.457426 0.271380 0.075799 U\n0.766832 0.133070 0.662059 V\n0.233168 0.866930 0.337941 V\n0.766832 0.133070 0.837941 V\n0.233168 0.866930 0.162059 V\n0.733168 0.633070 0.837941 V\n0.266832 0.366930 0.337941 V\n0.733168 0.633070 0.662059 V\n0.266832 0.366930 0.162059 V\n0.733832 0.680260 0.250000 Cl\n0.233832 0.819740 0.750000 Cl\n0.766168 0.180260 0.250000 Cl\n0.266168 0.319740 0.750000 Cl\n0.391367 0.309994 0.185551 O\n0.413926 0.150436 0.089729 O\n0.760577 0.377052 0.408473 O\n0.764767 0.167153 0.916604 O\n0.260577 0.122948 0.908473 O\n0.225141 0.981410 0.330890 O\n0.108633 0.809994 0.314449 O\n0.380588 0.762187 0.524983 O\n0.225141 0.981410 0.169110 O\n0.608981 0.343075 0.590317 O\n0.862388 0.682339 0.685761 O\n0.264767 0.332847 0.416604 O\n0.119412 0.262187 0.975017 O\n0.091641 0.754831 0.525305 O\n0.928334 0.262596 0.149925 O\n0.108981 0.156925 0.409683 O\n0.091641 0.754831 0.974695 O\n0.774859 0.018590 0.669110 O\n0.000251 0.647822 0.250000 O\n0.468971 0.656088 0.250000 O\n0.511155 0.604518 0.935308 O\n0.541373 0.096403 0.933858 O\n0.362388 0.817661 0.185761 O\n0.391019 0.656925 0.409683 O\n0.571666 0.762596 0.149925 O\n0.927697 0.397383 0.250000 O\n0.071666 0.737404 0.850075 O\n0.908359 0.245169 0.474695 O\n0.913926 0.349564 0.910271 O\n0.011155 0.895482 0.064692 O\n0.586074 0.849564 0.910271 O\n0.400832 0.746035 0.850430 O\n0.274859 0.481410 0.330890 O\n0.488845 0.395482 0.064692 O\n0.880588 0.737813 0.024983 O\n0.274859 0.481410 0.169110 O\n0.913926 0.349564 0.589729 O\n0.071666 0.737404 0.649925 O\n0.362388 0.817661 0.314239 O\n0.499749 0.147822 0.250000 O\n0.541373 0.096403 0.566142 O\n0.391019 0.656925 0.090317 O\n0.488845 0.395482 0.435308 O\n0.768578 0.120047 0.403324 O\n0.511155 0.604518 0.564692 O\n0.086074 0.650436 0.089729 O\n0.774859 0.018590 0.830890 O\n0.958627 0.596403 0.933858 O\n0.231422 0.879953 0.596676 O\n0.041373 0.403597 0.066142 O\n0.928334 0.262596 0.350075 O\n0.119412 0.262187 0.524983 O\n0.011155 0.895482 0.435308 O\n0.908359 0.245169 0.025305 O\n0.862388 0.682339 0.814239 O\n0.264767 0.332847 0.083396 O\n0.097648 0.109205 0.750000 O\n0.608981 0.343075 0.909683 O\n0.731422 0.620047 0.403324 O\n0.731422 0.620047 0.096676 O\n0.968971 0.843912 0.750000 O\n0.260577 0.122948 0.591527 O\n0.402352 0.609205 0.750000 O\n0.764767 0.167153 0.583396 O\n0.902352 0.890795 0.250000 O\n0.108981 0.156925 0.090317 O\n0.891019 0.843075 0.909683 O\n0.619412 0.237813 0.475017 O\n0.760577 0.377052 0.091527 O\n0.739423 0.877052 0.091527 O\n0.571666 0.762596 0.350075 O\n0.988845 0.104518 0.564692 O\n0.239423 0.622948 0.591527 O\n0.637612 0.182339 0.685761 O\n0.268578 0.379953 0.903324 O\n0.608633 0.690006 0.814449 O\n0.988845 0.104518 0.935308 O\n0.586074 0.849564 0.589729 O\n0.235233 0.832847 0.416604 O\n0.231422 0.879953 0.903324 O\n0.458627 0.903597 0.433858 O\n0.458627 0.903597 0.066142 O\n0.072303 0.602617 0.750000 O\n0.086074 0.650436 0.410271 O\n0.428334 0.237404 0.850075 O\n0.608633 0.690006 0.685551 O\n0.619412 0.237813 0.024983 O\n0.599168 0.253965 0.149570 O\n0.427697 0.102617 0.750000 O\n0.891367 0.190006 0.685551 O\n0.137612 0.317661 0.185761 O\n0.880588 0.737813 0.475017 O\n0.413926 0.150436 0.410271 O\n0.099168 0.246035 0.649570 O\n0.591641 0.745169 0.474695 O\n0.391367 0.309994 0.314449 O\n0.235233 0.832847 0.083396 O\n0.768578 0.120047 0.096676 O\n0.725141 0.518590 0.669110 O\n0.725141 0.518590 0.830890 O\n0.591641 0.745169 0.025305 O\n0.400832 0.746035 0.649570 O\n0.597648 0.390795 0.250000 O\n0.099168 0.246035 0.850430 O\n0.137612 0.317661 0.314239 O\n0.408359 0.254831 0.525305 O\n0.031029 0.156088 0.250000 O\n0.500251 0.852178 0.750000 O\n0.891367 0.190006 0.814449 O\n0.108633 0.809994 0.185551 O\n0.428334 0.237404 0.649925 O\n0.900832 0.753965 0.350430 O\n0.599168 0.253965 0.350430 O\n0.041373 0.403597 0.433858 O\n0.900832 0.753965 0.149570 O\n0.408359 0.254831 0.974695 O\n0.739423 0.877052 0.408473 O\n0.572303 0.897383 0.250000 O\n0.531029 0.343912 0.750000 O\n0.637612 0.182339 0.814239 O\n0.958627 0.596403 0.566142 O\n0.239423 0.622948 0.908473 O\n0.268578 0.379953 0.596676 O\n0.999749 0.352178 0.750000 O\n0.735233 0.667153 0.916604 O\n0.380588 0.762187 0.975017 O\n0.891019 0.843075 0.590317 O\n0.735233 0.667153 0.583396 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Rb",
"U",
"V",
"Cl",
"O"
],
"chemical_system": "Cl-O-Rb-U-V",
"density": 5.630342473323493,
"density_atomic": 0.05378905851562383,
"volume": 3718.228307377922,
"volume_molar": 11.195847122423197,
"formula_full": "Rb28 U32 V8 Cl4 O128",
"formula_reduced": "Rb7U8V2ClO32",
"formula_anonymous": "AB2C7D8E32",
"energy": -1740.9348748999998,
"energy_per_atom": -8.7046743745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1636.9428749,
"band_gap": 1.5465000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001427,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.356000Z",
"spacegroup": 62
},
{
"id": "mp-1246639",
"created_at": "2022-09-04T14:48:29.647109Z",
"structure_string": "Nb6 Pb6 N10\n1.0\n6.352991 -0.515037 0.285524\n-1.311630 7.846851 0.131540\n-1.627555 -2.840737 8.649471\nNb Pb N\n6 6 10\ndirect\n0.918095 0.301005 0.960744 Nb\n0.081905 0.698995 0.039256 Nb\n0.671197 0.984716 0.622186 Nb\n0.328803 0.015284 0.377814 Nb\n0.100599 0.924225 0.712799 Nb\n0.899401 0.075775 0.287201 Nb\n0.746798 0.454401 0.512031 Pb\n0.253202 0.545599 0.487969 Pb\n0.517855 0.792370 0.874603 Pb\n0.482145 0.207630 0.125397 Pb\n0.525839 0.650821 0.220961 Pb\n0.474161 0.349179 0.779039 Pb\n0.965626 0.129189 0.770137 N\n0.034374 0.870811 0.229863 N\n0.817541 0.787424 0.583420 N\n0.182459 0.212576 0.416580 N\n0.800308 0.518355 0.962940 N\n0.199692 0.481645 0.037060 N\n0.323158 0.949903 0.571037 N\n0.676842 0.050097 0.428963 N\n0.147306 0.817447 0.879432 N\n0.852694 0.182553 0.120568 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Nb",
"Pb",
"N"
],
"chemical_system": "N-Nb-Pb",
"density": 7.45051665650753,
"density_atomic": 0.05086281422523899,
"volume": 432.53603511941003,
"volume_molar": 11.839967669369956,
"formula_full": "Nb6 Pb6 N10",
"formula_reduced": "Nb3Pb3N5",
"formula_anonymous": "A3B3C5",
"energy": -175.41610212,
"energy_per_atom": -7.973459187272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.80610212,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.137000Z",
"spacegroup": 2
}
]
}