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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,
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"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-722571",
"created_at": "2022-09-04T14:39:11.150209Z",
"structure_string": "Re20 H20 C80 O80\n1.0\n-9.367731 0.000000 0.000000\n-1.416130 -18.564458 0.000000\n-0.622999 -4.323712 19.047432\nRe H C O\n20 20 80 80\ndirect\n0.532690 0.131524 0.166265 Re\n0.467310 0.868476 0.833735 Re\n0.580790 0.109779 0.347846 Re\n0.419210 0.890221 0.652154 Re\n0.471045 0.277823 0.376667 Re\n0.528955 0.722177 0.623333 Re\n0.578629 0.391217 0.229816 Re\n0.421371 0.608783 0.770184 Re\n0.463337 0.321574 0.100348 Re\n0.536663 0.678426 0.899652 Re\n0.975294 0.636712 0.164478 Re\n0.024706 0.363288 0.835522 Re\n0.048435 0.603683 0.344945 Re\n0.951565 0.396317 0.655055 Re\n0.018553 0.774900 0.375900 Re\n0.981447 0.225100 0.624100 Re\n0.134420 0.879571 0.225018 Re\n0.865580 0.120429 0.774982 Re\n0.945749 0.828411 0.103154 Re\n0.054251 0.171589 0.896846 Re\n0.574129 0.151677 0.251922 H\n0.425871 0.848323 0.748078 H\n0.496810 0.204757 0.326386 H\n0.503190 0.795243 0.673614 H\n0.550122 0.301213 0.287978 H\n0.449878 0.698787 0.712022 H\n0.472337 0.330001 0.192559 H\n0.527663 0.669999 0.807441 H\n0.525331 0.232978 0.160170 H\n0.474669 0.767022 0.839830 H\n0.002602 0.652918 0.253474 H\n0.997398 0.347082 0.746526 H\n0.082631 0.702568 0.329295 H\n0.917369 0.297432 0.670705 H\n0.043435 0.803280 0.280641 H\n0.956565 0.196720 0.719359 H\n0.972701 0.851119 0.189386 H\n0.027299 0.148881 0.810614 H\n0.996526 0.736636 0.160628 H\n0.003474 0.263364 0.839372 H\n0.324874 0.120690 0.190894 C\n0.675126 0.879310 0.809106 C\n0.569717 0.025622 0.188960 C\n0.430283 0.974378 0.811040 C\n0.495892 0.124536 0.070534 C\n0.504108 0.875464 0.929466 C\n0.740444 0.145669 0.144204 C\n0.259556 0.854331 0.855796 C\n0.373972 0.088964 0.364039 C\n0.626028 0.911036 0.635961 C\n0.612723 0.087201 0.447998 C\n0.387277 0.912799 0.552002 C\n0.635991 0.007142 0.348403 C\n0.364009 0.992859 0.651597 C\n0.786095 0.133356 0.331765 C\n0.213905 0.866644 0.668235 C\n0.276272 0.273928 0.338888 C\n0.723728 0.726072 0.661112 C\n0.409819 0.368913 0.405694 C\n0.590181 0.631087 0.594306 C\n0.409457 0.220995 0.466941 C\n0.590543 0.779005 0.533059 C\n0.670355 0.279857 0.410292 C\n0.329645 0.720143 0.589708 C\n0.386924 0.443565 0.232885 C\n0.613076 0.556435 0.767115 C\n0.635022 0.470038 0.152554 C\n0.364978 0.529962 0.847446 C\n0.652692 0.442154 0.296141 C\n0.347308 0.557846 0.703859 C\n0.765262 0.330439 0.227656 C\n0.234738 0.669561 0.772344 C\n0.262307 0.303345 0.134348 C\n0.737693 0.696655 0.865652 C\n0.424995 0.297638 0.011036 C\n0.575005 0.702362 0.988964 C\n0.400850 0.424213 0.063733 C\n0.599150 0.575787 0.936267 C\n0.665274 0.335284 0.066640 C\n0.334726 0.664716 0.933360 C\n0.766565 0.642317 0.191381 C\n0.233435 0.357683 0.808619 C\n0.975157 0.530234 0.181845 C\n0.024843 0.469766 0.818155 C\n0.930693 0.638618 0.067923 C\n0.069307 0.361382 0.932077 C\n0.185357 0.632126 0.140481 C\n0.814643 0.367874 0.859519 C\n0.839385 0.609709 0.371881 C\n0.160615 0.390291 0.628119 C\n0.098698 0.574695 0.443070 C\n0.901302 0.425305 0.556930 C\n0.040674 0.500105 0.342829 C\n0.959326 0.499895 0.657171 C\n0.257646 0.599331 0.320145 C\n0.742354 0.400669 0.679855 C\n0.816194 0.786689 0.341675 C\n0.183806 0.213311 0.658325 C\n0.997920 0.867762 0.406642 C\n0.002080 0.132238 0.593358 C\n0.953916 0.722865 0.468045 C\n0.046084 0.277135 0.531955 C\n0.224101 0.758179 0.403299 C\n0.775899 0.241821 0.596701 C\n0.990083 0.960629 0.237593 C\n0.009917 0.039371 0.762407 C\n0.215957 0.944782 0.143993 C\n0.784043 0.055218 0.856007 C\n0.263001 0.911064 0.287024 C\n0.736999 0.088936 0.712976 C\n0.276729 0.796576 0.214427 C\n0.723271 0.203424 0.785573 C\n0.744366 0.822752 0.141595 C\n0.255634 0.177248 0.858405 C\n0.877894 0.812265 0.015293 C\n0.122106 0.187735 0.984707 C\n0.908138 0.933937 0.071427 C\n0.091862 0.066063 0.928573 C\n0.142799 0.824019 0.061204 C\n0.857201 0.175981 0.938796 C\n0.205480 0.112150 0.205188 O\n0.794520 0.887850 0.794812 O\n0.592602 0.961769 0.198836 O\n0.407398 0.038231 0.801164 O\n0.473681 0.115882 0.014797 O\n0.526319 0.884118 0.985203 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O\n0.219025 0.657605 0.955133 O\n0.647094 0.642390 0.208131 O\n0.352906 0.357610 0.791869 O\n0.973345 0.466543 0.188272 O\n0.026655 0.533457 0.811728 O\n0.904597 0.635787 0.010778 O\n0.095403 0.364213 0.989222 O\n0.305576 0.628875 0.125279 O\n0.694424 0.371125 0.874721 O\n0.721026 0.612863 0.390391 O\n0.278974 0.387137 0.609609 O\n0.132290 0.556024 0.501643 O\n0.867710 0.443976 0.498357 O\n0.038048 0.437448 0.344276 O\n0.961952 0.562552 0.655724 O\n0.379801 0.594871 0.309838 O\n0.620199 0.405129 0.690162 O\n0.701158 0.791761 0.320664 O\n0.298842 0.208239 0.679336 O\n0.988345 0.922779 0.426004 O\n0.011655 0.077221 0.573996 O\n0.909999 0.693014 0.522614 O\n0.090001 0.306986 0.477386 O\n0.343489 0.746298 0.418457 O\n0.656511 0.253702 0.581543 O\n0.909030 0.008490 0.244883 O\n0.090970 0.991510 0.755117 O\n0.264722 0.985494 0.096482 O\n0.735278 0.014506 0.903518 O\n0.338804 0.931311 0.323765 O\n0.661196 0.068689 0.676235 O\n0.358546 0.748251 0.209597 O\n0.641454 0.251749 0.790403 O\n0.626416 0.819468 0.160171 O\n0.373584 0.180532 0.839829 O\n0.839650 0.808053 0.960307 O\n0.160350 0.191947 0.039693 O\n0.881613 0.997606 0.056702 O\n0.118387 0.002394 0.943298 O\n0.253944 0.818128 0.034487 O\n0.746056 0.181872 0.965513 O\n",
"nsites": 200,
"nelements": 4,
"elements": [
"Re",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Re",
"density": 3.00032212554307,
"density_atomic": 0.060377743540371905,
"volume": 3312.4788750389275,
"volume_molar": 9.974107025005436,
"formula_full": "Re20 H20 C80 O80",
"formula_reduced": "ReH(CO)4",
"formula_anonymous": "ABC4D4",
"energy": -1631.51601459,
"energy_per_atom": -8.15758007295,
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"energy_uncorrected": -1576.55601459,
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"updated_at": "2021-11-28T01:34:31.437000Z",
"spacegroup": 2
},
{
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{
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"updated_at": "2021-11-28T01:35:09.254000Z",
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},
{
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{
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},
{
"id": "mp-1203909",
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"elements": [
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"updated_at": "2021-11-28T01:37:22.439000Z",
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}
]
}