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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-1203909",
"created_at": "2022-09-04T14:46:08.506455Z",
"structure_string": "K4 Zn4 Si12 H132 C48\n1.0\n11.733618 0.000000 0.000000\n0.000000 19.815374 0.000000\n-4.807458 0.000000 10.851660\nK Zn Si H C\n4 4 12 132 48\ndirect\n0.434711 0.374107 0.704463 K\n0.565289 0.874107 0.795537 K\n0.565289 0.625893 0.295537 K\n0.434711 0.125893 0.204463 K\n0.419752 0.625506 0.852851 Zn\n0.580248 0.125506 0.647149 Zn\n0.580248 0.374494 0.147149 Zn\n0.419752 0.874494 0.352851 Zn\n0.292875 0.561927 0.566740 Si\n0.707125 0.061927 0.933260 Si\n0.707125 0.438073 0.433260 Si\n0.292875 0.938073 0.066740 Si\n0.196133 0.622298 0.964790 Si\n0.803867 0.122298 0.535210 Si\n0.803867 0.377702 0.035210 Si\n0.196133 0.877702 0.464790 Si\n0.695771 0.694163 0.935944 Si\n0.304229 0.194163 0.564056 Si\n0.304229 0.305837 0.064056 Si\n0.695771 0.805837 0.435944 Si\n0.337474 0.507914 0.770155 H\n0.662526 0.007914 0.729845 H\n0.662526 0.492086 0.229845 H\n0.337474 0.992086 0.270155 H\n0.478323 0.525842 0.749478 H\n0.521677 0.025842 0.750522 H\n0.521677 0.474158 0.250522 H\n0.478323 0.974158 0.249478 H\n0.182215 0.449643 0.493343 H\n0.817785 0.949643 0.006657 H\n0.817785 0.550357 0.506657 H\n0.182215 0.050357 0.993343 H\n0.174393 0.501504 0.369733 H\n0.825607 0.001504 0.130267 H\n0.825607 0.498496 0.630267 H\n0.174393 0.998496 0.869733 H\n0.312568 0.456339 0.452233 H\n0.687432 0.956339 0.047767 H\n0.687432 0.543661 0.547767 H\n0.312568 0.043661 0.952233 H\n0.167565 0.659770 0.589035 H\n0.832435 0.159770 0.910965 H\n0.832435 0.340230 0.410965 H\n0.167565 0.840230 0.089035 H\n0.096232 0.623394 0.439884 H\n0.903768 0.123394 0.060116 H\n0.903768 0.376606 0.560116 H\n0.096232 0.876606 0.939884 H\n0.082676 0.583424 0.567717 H\n0.917324 0.083424 0.932283 H\n0.917324 0.416576 0.432283 H\n0.082676 0.916576 0.067717 H\n0.409645 0.667526 0.054368 H\n0.590355 0.167526 0.445632 H\n0.590355 0.332474 0.945632 H\n0.409645 0.832474 0.554368 H\n0.408811 0.576316 0.049451 H\n0.591189 0.076316 0.450549 H\n0.591189 0.423684 0.950549 H\n0.408811 0.923684 0.549451 H\n0.118980 0.692060 0.771855 H\n0.881020 0.192060 0.728145 H\n0.881020 0.307940 0.228145 H\n0.118980 0.807940 0.271855 H\n0.014043 0.696276 0.845372 H\n0.985957 0.196276 0.654628 H\n0.985957 0.303724 0.154628 H\n0.014043 0.803724 0.345372 H\n0.154157 0.743824 0.903930 H\n0.845843 0.243824 0.596070 H\n0.845843 0.256176 0.096070 H\n0.154157 0.756176 0.403930 H\n0.202217 0.676088 0.160790 H\n0.797783 0.176088 0.339210 H\n0.797783 0.323912 0.839210 H\n0.202217 0.823912 0.660790 H\n0.060506 0.632194 0.080938 H\n0.939494 0.132194 0.419062 H\n0.939494 0.367806 0.919062 H\n0.060506 0.867806 0.580938 H\n0.197098 0.586401 0.169307 H\n0.802902 0.086401 0.330693 H\n0.802902 0.413599 0.830693 H\n0.197098 0.913599 0.669307 H\n0.160596 0.497354 0.948182 H\n0.839404 0.997354 0.551818 H\n0.839404 0.502646 0.051818 H\n0.160596 0.002646 0.448182 H\n0.019463 0.541732 0.868398 H\n0.980537 0.041732 0.631602 H\n0.980537 0.458268 0.131602 H\n0.019463 0.958268 0.368398 H\n0.128966 0.532592 0.800830 H\n0.871034 0.032592 0.699170 H\n0.871034 0.467408 0.199170 H\n0.128966 0.967408 0.300830 H\n0.489583 0.748729 0.893938 H\n0.510417 0.248729 0.606062 H\n0.510417 0.251271 0.106062 H\n0.489583 0.751271 0.393938 H\n0.501613 0.721959 0.753552 H\n0.498387 0.221960 0.746448 H\n0.498387 0.278041 0.246448 H\n0.501613 0.778041 0.253552 H\n0.737831 0.653765 0.756744 H\n0.262169 0.153765 0.743256 H\n0.262169 0.346235 0.243256 H\n0.737831 0.846235 0.256744 H\n0.848734 0.619281 0.895642 H\n0.151266 0.119281 0.604358 H\n0.151266 0.380719 0.104358 H\n0.848734 0.880719 0.395642 H\n0.694833 0.585832 0.828542 H\n0.305167 0.085832 0.671458 H\n0.305167 0.414168 0.171458 H\n0.694833 0.914168 0.328542 H\n0.337607 0.622831 0.404266 H\n0.662393 0.122831 0.095734 H\n0.662393 0.377169 0.595734 H\n0.337607 0.877169 0.904266 H\n0.426558 0.658189 0.552201 H\n0.573442 0.158189 0.947799 H\n0.573442 0.341811 0.447799 H\n0.426558 0.841811 0.052201 H\n0.473592 0.580114 0.510424 H\n0.526408 0.080114 0.989576 H\n0.526408 0.419886 0.489576 H\n0.473592 0.919886 0.010424 H\n0.901043 0.751467 0.023057 H\n0.098957 0.251467 0.476943 H\n0.098957 0.248533 0.976943 H\n0.901043 0.748533 0.523057 H\n0.807120 0.794228 0.887500 H\n0.192880 0.294228 0.612500 H\n0.192880 0.205772 0.112500 H\n0.807120 0.705772 0.387500 H\n0.787914 0.808303 0.028020 H\n0.212086 0.308303 0.471980 H\n0.212086 0.191697 0.971980 H\n0.787914 0.691697 0.528020 H\n0.681725 0.609746 0.087484 H\n0.318275 0.109746 0.412516 H\n0.318275 0.390254 0.912516 H\n0.681725 0.890254 0.587484 H\n0.698387 0.694109 0.146725 H\n0.301613 0.194109 0.353275 H\n0.301613 0.305891 0.853275 H\n0.698387 0.805891 0.646725 H\n0.830426 0.649816 0.147466 H\n0.169574 0.149816 0.352534 H\n0.169574 0.350184 0.852534 H\n0.830426 0.850184 0.647466 H\n0.384169 0.544504 0.732982 C\n0.615831 0.044504 0.767018 C\n0.615831 0.455496 0.267018 C\n0.384169 0.955496 0.232982 C\n0.392104 0.610742 0.502109 C\n0.607896 0.110742 0.997891 C\n0.607896 0.389258 0.497891 C\n0.392104 0.889258 0.002109 C\n0.236868 0.484773 0.462884 C\n0.763132 0.984773 0.037116 C\n0.763132 0.515227 0.537116 C\n0.236868 0.015227 0.962884 C\n0.146632 0.611757 0.538415 C\n0.853368 0.111757 0.961585 C\n0.853368 0.388243 0.461585 C\n0.146632 0.888243 0.038415 C\n0.365570 0.622718 0.997994 C\n0.634430 0.122718 0.502006 C\n0.634430 0.377282 0.002006 C\n0.365570 0.877282 0.497994 C\n0.113376 0.695319 0.861873 C\n0.886624 0.195319 0.638127 C\n0.886624 0.304681 0.138127 C\n0.113376 0.804681 0.361873 C\n0.161966 0.630086 0.107650 C\n0.838034 0.130086 0.392350 C\n0.838034 0.369914 0.892350 C\n0.161966 0.869914 0.607650 C\n0.119627 0.540983 0.888156 C\n0.880373 0.040983 0.611844 C\n0.880373 0.459017 0.111844 C\n0.119627 0.959017 0.388156 C\n0.526181 0.709647 0.851419 C\n0.473819 0.209647 0.648581 C\n0.473819 0.290353 0.148581 C\n0.526181 0.790353 0.351419 C\n0.749672 0.632638 0.846306 C\n0.250328 0.132638 0.653694 C\n0.250328 0.367362 0.153694 C\n0.749672 0.867362 0.346306 C\n0.805299 0.769745 0.970030 C\n0.194701 0.269745 0.529970 C\n0.194701 0.230255 0.029970 C\n0.805299 0.730255 0.470030 C\n0.729905 0.658154 0.094622 C\n0.270095 0.158154 0.405378 C\n0.270095 0.341846 0.905378 C\n0.729905 0.841846 0.594622 C\n",
"nsites": 200,
"nelements": 5,
"elements": [
"K",
"Zn",
"Si",
"H",
"C"
],
"chemical_system": "C-H-K-Si-Zn",
"density": 0.9639238711987713,
"density_atomic": 0.07926830989806911,
"volume": 2523.076375126194,
"volume_molar": 7.59716053962025,
"formula_full": "K4 Zn4 Si12 H132 C48",
"formula_reduced": "KZnSi3(H11C4)3",
"formula_anonymous": "ABC3D12E33",
"energy": -1002.50666074,
"energy_per_atom": -5.0125333037,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1002.50666074,
"band_gap": 2.7228,
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"is_magnetic": false,
"total_magnetization": 0.3273025,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.439000Z",
"spacegroup": 14
},
{
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},
{
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{
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"updated_at": "2021-11-28T01:35:09.254000Z",
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{
"id": "mp-723059",
"created_at": "2022-09-04T14:42:12.169133Z",
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},
{
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"elements": [
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"updated_at": "2021-11-28T01:38:16.957000Z",
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{
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{
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}