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{
"id": "mp-1204081",
"created_at": "2022-09-04T14:47:40.971572Z",
"structure_string": "Cu12 Mo4 H96 C32 S12 I12 N8 O4\n1.0\n0.000000 10.014011 0.000000\n-0.122970 0.000000 15.095175\n18.611078 0.000000 -3.982769\nCu Mo H C S I N O\n12 4 96 32 12 12 8 4\ndirect\n0.694162 0.943058 0.284944 Cu\n0.194162 0.556942 0.715056 Cu\n0.305838 0.056942 0.715056 Cu\n0.805838 0.443058 0.284944 Cu\n0.673626 0.778489 0.116522 Cu\n0.173626 0.721511 0.883478 Cu\n0.326374 0.221511 0.883478 Cu\n0.826374 0.278489 0.116522 Cu\n0.691656 0.701535 0.283996 Cu\n0.191656 0.798465 0.716004 Cu\n0.308344 0.298465 0.716004 Cu\n0.808344 0.201535 0.283996 Cu\n0.851626 0.805243 0.223335 Mo\n0.351626 0.694757 0.776665 Mo\n0.148374 0.194757 0.776665 Mo\n0.648374 0.305243 0.223335 Mo\n0.069845 0.986499 0.134412 H\n0.569845 0.513501 0.865588 H\n0.930155 0.013501 0.865588 H\n0.430155 0.486499 0.134412 H\n0.198876 0.902422 0.125623 H\n0.698876 0.597578 0.874377 H\n0.801124 0.097578 0.874377 H\n0.301124 0.402422 0.125623 H\n0.186676 0.991025 0.206163 H\n0.686676 0.508975 0.793837 H\n0.813324 0.008975 0.793837 H\n0.313324 0.491025 0.206163 H\n0.469441 0.055733 0.101719 H\n0.969441 0.444267 0.898281 H\n0.530559 0.944267 0.898281 H\n0.030559 0.555733 0.101719 H\n0.425634 0.028384 0.185826 H\n0.925634 0.471616 0.814174 H\n0.574366 0.971616 0.814174 H\n0.074366 0.528384 0.185826 H\n0.426154 0.940457 0.104412 H\n0.926154 0.559543 0.895588 H\n0.573846 0.059543 0.895588 H\n0.073846 0.440457 0.104412 H\n0.302317 0.060443 0.011988 H\n0.802317 0.439557 0.988012 H\n0.697683 0.939557 0.988012 H\n0.197683 0.560443 0.011988 H\n0.267356 0.943370 0.012793 H\n0.767356 0.556630 0.987207 H\n0.732644 0.056630 0.987207 H\n0.232644 0.443370 0.012793 H\n0.134478 0.025390 0.024827 H\n0.634478 0.474610 0.975173 H\n0.865522 0.974610 0.975173 H\n0.365522 0.525390 0.024827 H\n0.297285 0.173734 0.122270 H\n0.797285 0.326266 0.877730 H\n0.702715 0.826266 0.877730 H\n0.202715 0.673734 0.122270 H\n0.130610 0.144959 0.145851 H\n0.630610 0.355041 0.854149 H\n0.869390 0.855041 0.854149 H\n0.369390 0.644959 0.145851 H\n0.268473 0.140437 0.205789 H\n0.768473 0.359563 0.794211 H\n0.731527 0.859563 0.794211 H\n0.231527 0.640437 0.205789 H\n0.220213 0.800990 0.520324 H\n0.720213 0.699010 0.479676 H\n0.779787 0.199010 0.479676 H\n0.279787 0.300990 0.520324 H\n0.107448 0.776204 0.445083 H\n0.607448 0.723796 0.554917 H\n0.892552 0.223796 0.554917 H\n0.392552 0.276204 0.445083 H\n0.266540 0.719866 0.439401 H\n0.766540 0.780134 0.560599 H\n0.733460 0.280134 0.560599 H\n0.233460 0.219866 0.439401 H\n0.220192 0.956687 0.524041 H\n0.720192 0.543313 0.475959 H\n0.779808 0.043313 0.475959 H\n0.279808 0.456687 0.524041 H\n0.263804 0.999930 0.445769 H\n0.763804 0.500070 0.554231 H\n0.736196 0.000070 0.554231 H\n0.236196 0.499930 0.445769 H\n0.106057 0.944456 0.449386 H\n0.606057 0.555544 0.550614 H\n0.893943 0.055544 0.550614 H\n0.393943 0.444456 0.449386 H\n0.149278 0.834771 0.338497 H\n0.649278 0.665229 0.661503 H\n0.850722 0.165229 0.661503 H\n0.350722 0.334771 0.338497 H\n0.304323 0.892612 0.331191 H\n0.804323 0.607388 0.668809 H\n0.695677 0.107388 0.668809 H\n0.195677 0.392612 0.331191 H\n0.304476 0.772946 0.328785 H\n0.804476 0.727054 0.671215 H\n0.695524 0.227054 0.671215 H\n0.195524 0.272946 0.328785 H\n0.434644 0.876498 0.506377 H\n0.934644 0.623502 0.493623 H\n0.565356 0.123502 0.493623 H\n0.065356 0.376498 0.506377 H\n0.465306 0.795477 0.422562 H\n0.965306 0.704523 0.577438 H\n0.534694 0.204523 0.577438 H\n0.034694 0.295477 0.422562 H\n0.465274 0.915105 0.424322 H\n0.965274 0.584895 0.575678 H\n0.534726 0.084895 0.575678 H\n0.034726 0.415105 0.424322 H\n0.173559 0.973528 0.147778 C\n0.673559 0.526472 0.852222 C\n0.826441 0.026472 0.852222 C\n0.326441 0.473528 0.147778 C\n0.407152 0.012482 0.127690 C\n0.907152 0.487518 0.872310 C\n0.592848 0.987518 0.872310 C\n0.092848 0.512482 0.127690 C\n0.240150 0.014264 0.035007 C\n0.740150 0.485736 0.964993 C\n0.759850 0.985736 0.964993 C\n0.259850 0.514264 0.035007 C\n0.237591 0.130616 0.149495 C\n0.737591 0.369384 0.850505 C\n0.762409 0.869384 0.850505 C\n0.262409 0.630616 0.149495 C\n0.212514 0.782925 0.461571 C\n0.712514 0.717075 0.538429 C\n0.787486 0.217075 0.538429 C\n0.287486 0.282925 0.461571 C\n0.211304 0.946425 0.465503 C\n0.711304 0.553575 0.534497 C\n0.788696 0.053575 0.534497 C\n0.288696 0.446425 0.465503 C\n0.256034 0.837939 0.351377 C\n0.756034 0.662061 0.648623 C\n0.743966 0.162061 0.648623 C\n0.243966 0.337939 0.351377 C\n0.421577 0.861436 0.447768 C\n0.921577 0.638564 0.552232 C\n0.578423 0.138564 0.552232 C\n0.078423 0.361436 0.447768 C\n0.774568 0.837063 0.340914 S\n0.274568 0.662937 0.659086 S\n0.225432 0.162937 0.659086 S\n0.725432 0.337063 0.340914 S\n0.759753 0.913622 0.169222 S\n0.259753 0.586378 0.830778 S\n0.240247 0.086378 0.830778 S\n0.740247 0.413622 0.169222 S\n0.754213 0.669365 0.167780 S\n0.254213 0.830635 0.832220 S\n0.245787 0.330635 0.832220 S\n0.745787 0.169365 0.167780 S\n0.526703 0.063243 0.337035 I\n0.026703 0.436757 0.662965 I\n0.473297 0.936757 0.662965 I\n0.973297 0.563243 0.337035 I\n0.514813 0.755284 0.013711 I\n0.014813 0.744716 0.986289 I\n0.485187 0.244716 0.986289 I\n0.985187 0.255284 0.013711 I\n0.532139 0.607295 0.338617 I\n0.032139 0.892705 0.661383 I\n0.467861 0.392705 0.661383 I\n0.967861 0.107295 0.338617 I\n0.263543 0.032893 0.114757 N\n0.763543 0.467107 0.885243 N\n0.736457 0.967107 0.885243 N\n0.236457 0.532893 0.114757 N\n0.274632 0.857250 0.431541 N\n0.774632 0.642750 0.568459 N\n0.725368 0.142750 0.568459 N\n0.225368 0.357250 0.431541 N\n0.025071 0.802409 0.218148 O\n0.525071 0.697591 0.781852 O\n0.974929 0.197591 0.781852 O\n0.474929 0.302409 0.218148 O\n",
"nsites": 180,
"nelements": 8,
"elements": [
"Cu",
"Mo",
"H",
"C",
"S",
"I",
"N",
"O"
],
"chemical_system": "C-Cu-H-I-Mo-N-O-S",
"density": 2.194279535358995,
"density_atomic": 0.06409328483228244,
"volume": 2808.406535427527,
"volume_molar": 9.395899704249164,
"formula_full": "Cu12 Mo4 H96 C32 S12 I12 N8 O4",
"formula_reduced": "Cu3MoH24C8S3I3N2O",
"formula_anonymous": "ABC2D3E3F3G8H24",
"energy": -924.88248192,
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"formation_energy": null,
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"energy_uncorrected": -895.8544819200001,
"band_gap": 1.9705,
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"total_magnetization": 1.14e-05,
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"updated_at": "2021-11-28T01:38:21.626000Z",
"spacegroup": 14
},
{
"id": "mp-707264",
"created_at": "2022-09-04T14:48:01.847092Z",
"structure_string": "Na2 Ca6 U2 H32 C6 S2 O50 F2\n1.0\n9.642562 0.000000 0.000000\n4.790660 8.374851 0.000000\n0.876191 0.094204 14.234581\nNa Ca U H C S O F\n2 6 2 32 6 2 50 2\ndirect\n0.980972 0.999599 0.712532 Na\n0.019028 0.000401 0.287468 Na\n0.662221 0.888339 0.769050 Ca\n0.337779 0.111661 0.230950 Ca\n0.855349 0.426661 0.773018 Ca\n0.144651 0.573339 0.226982 Ca\n0.396906 0.693435 0.781142 Ca\n0.603094 0.306565 0.218858 Ca\n0.300254 0.335817 0.818321 U\n0.699746 0.664183 0.181679 U\n0.750456 0.949527 0.566650 H\n0.249544 0.050473 0.433350 H\n0.692227 0.112175 0.612138 H\n0.307773 0.887825 0.387862 H\n0.943074 0.296740 0.566946 H\n0.056926 0.703260 0.433054 H\n0.102069 0.192742 0.613230 H\n0.897931 0.807258 0.386770 H\n0.285362 0.761140 0.572082 H\n0.714638 0.238860 0.427918 H\n0.178175 0.699313 0.616359 H\n0.821825 0.300687 0.383641 H\n0.803464 0.477725 0.984472 H\n0.196536 0.522275 0.015528 H\n0.926472 0.293507 0.967682 H\n0.073528 0.706493 0.032318 H\n0.470578 0.691208 0.980975 H\n0.529422 0.308792 0.019025 H\n0.317065 0.669194 0.996065 H\n0.682935 0.330806 0.003935 H\n0.630659 0.005387 0.412770 H\n0.369341 0.994613 0.587230 H\n0.678840 0.832749 0.454553 H\n0.321160 0.167251 0.545447 H\n0.013609 0.373724 0.412910 H\n0.986391 0.626276 0.587090 H\n0.835791 0.490985 0.452090 H\n0.164209 0.509015 0.547910 H\n0.377653 0.623388 0.412519 H\n0.622347 0.376612 0.587481 H\n0.491516 0.678005 0.455170 H\n0.508484 0.321995 0.544830 H\n0.041820 0.663369 0.809464 C\n0.958180 0.336631 0.190536 C\n0.629713 0.264366 0.801837 C\n0.370287 0.735634 0.198163 C\n0.233231 0.077844 0.805984 C\n0.766769 0.922156 0.194016 C\n0.653692 0.668537 0.611321 S\n0.346308 0.331463 0.388679 S\n0.287365 0.342828 0.948619 O\n0.712635 0.657172 0.051381 O\n0.311270 0.335649 0.690686 O\n0.688730 0.664351 0.309314 O\n0.017911 0.540441 0.813354 O\n0.982089 0.459559 0.186646 O\n0.192284 0.624265 0.814864 O\n0.807716 0.375735 0.185136 O\n0.930516 0.806449 0.801159 O\n0.069484 0.193551 0.198841 O\n0.508346 0.409770 0.810784 O\n0.491654 0.590230 0.189216 O\n0.588756 0.153001 0.812662 O\n0.411244 0.846999 0.187338 O\n0.771849 0.233150 0.783434 O\n0.228151 0.766850 0.216566 O\n0.379083 0.054162 0.810244 O\n0.620917 0.945838 0.189756 O\n0.121332 0.228123 0.816191 O\n0.878668 0.771877 0.183809 O\n0.202488 0.967789 0.792090 O\n0.797512 0.032211 0.207910 O\n0.629592 0.535274 0.649995 O\n0.370408 0.464726 0.350005 O\n0.517796 0.823348 0.647864 O\n0.482204 0.176652 0.352136 O\n0.805360 0.648668 0.647821 O\n0.194640 0.351332 0.352179 O\n0.662216 0.667764 0.507208 O\n0.337784 0.332236 0.492792 O\n0.744349 0.995475 0.628433 O\n0.255651 0.004525 0.371567 O\n0.984823 0.253835 0.629393 O\n0.015177 0.746165 0.370607 O\n0.234632 0.757077 0.633617 O\n0.765368 0.242923 0.366383 O\n0.644197 0.927817 0.950570 O\n0.355803 0.072183 0.049430 O\n0.827013 0.383737 0.946914 O\n0.172987 0.616263 0.053086 O\n0.381364 0.695633 0.949598 O\n0.618636 0.304367 0.050402 O\n0.714938 0.912443 0.445774 O\n0.285062 0.087557 0.554226 O\n0.917573 0.377298 0.444367 O\n0.082427 0.622702 0.555633 O\n0.378401 0.711259 0.445640 O\n0.621599 0.288741 0.554360 O\n0.971026 0.958398 0.990655 O\n0.028974 0.041602 0.009345 O\n0.638512 0.671015 0.822462 F\n0.361488 0.328985 0.177538 F\n",
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"elements": [
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],
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"density": 2.555307571635801,
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"volume": 1149.513873464226,
"volume_molar": 6.786798383896468,
"formula_full": "Na2 Ca6 U2 H32 C6 S2 O50 F2",
"formula_reduced": "NaCa3UH16C3SO25F",
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"energy": -655.9864022,
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"updated_at": "2021-11-28T01:38:22.154000Z",
"spacegroup": 2
},
{
"id": "mp-1221189",
"created_at": "2022-09-04T14:43:13.152797Z",
"structure_string": "Na5 Ca7 Zr2 Ti1 Mn1 Si8 O32 F4\n1.0\n7.274911 0.000000 0.000000\n-1.843364 9.994619 0.000000\n-0.017438 -4.391231 10.695085\nNa Ca Zr Ti Mn Si O F\n5 7 2 1 1 8 32 4\ndirect\n0.408830 0.642715 0.710220 Na\n0.591170 0.357285 0.289780 Na\n0.754279 0.003745 0.746092 Na\n0.245721 0.996255 0.253908 Na\n0.500000 0.000000 0.500000 Na\n0.412316 0.633538 0.210314 Ca\n0.587684 0.366462 0.789686 Ca\n0.230219 0.993683 0.741949 Ca\n0.769781 0.006317 0.258051 Ca\n0.910981 0.639435 0.216200 Ca\n0.089019 0.360565 0.783800 Ca\n0.500000 0.000000 0.000000 Ca\n0.914095 0.651764 0.724097 Zr\n0.085905 0.348236 0.275903 Zr\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Mn\n0.653255 0.717621 0.986532 Si\n0.346745 0.282379 0.013468 Si\n0.204833 0.721959 0.989419 Si\n0.795167 0.278041 0.010581 Si\n0.206880 0.707630 0.490754 Si\n0.793120 0.292370 0.509246 Si\n0.654023 0.707512 0.487638 Si\n0.345977 0.292488 0.512362 Si\n0.141736 0.591261 0.347642 O\n0.858264 0.408739 0.652358 O\n0.661134 0.607929 0.342218 O\n0.338866 0.392071 0.657782 O\n0.123034 0.659870 0.603303 O\n0.876966 0.340130 0.396697 O\n0.695799 0.620864 0.844638 O\n0.304201 0.379136 0.155362 O\n0.777017 0.873091 0.523196 O\n0.222983 0.126909 0.476804 O\n0.710297 0.649652 0.595104 O\n0.289703 0.350348 0.404896 O\n0.169735 0.870468 0.518640 O\n0.830265 0.129532 0.481360 O\n0.171735 0.890786 0.035678 O\n0.828265 0.109214 0.964322 O\n0.974182 0.871205 0.824648 O\n0.025818 0.128795 0.175352 O\n0.163115 0.656841 0.096167 O\n0.836885 0.343159 0.903833 O\n0.664614 0.645452 0.088429 O\n0.335386 0.354548 0.911571 O\n0.437921 0.750620 0.975204 O\n0.562079 0.249380 0.024796 O\n0.110039 0.621016 0.848561 O\n0.889961 0.378984 0.151439 O\n0.776441 0.885896 0.037413 O\n0.223559 0.114104 0.962587 O\n0.963039 0.891540 0.323641 O\n0.036961 0.108460 0.676359 O\n0.436728 0.734851 0.508914 O\n0.563272 0.265149 0.491086 O\n0.488656 0.879421 0.291541 F\n0.511344 0.120579 0.708459 F\n0.460682 0.894565 0.793309 F\n0.539318 0.105435 0.206691 F\n",
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"density": 3.1889588076110518,
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"formula_full": "Na5 Ca7 Zr2 Ti1 Mn1 Si8 O32 F4",
"formula_reduced": "Na5Ca7Zr2TiMnSi8(O8F)4",
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"updated_at": "2021-11-28T01:36:10.091000Z",
"spacegroup": 2
},
{
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{
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{
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}