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{
"id": "mp-1200262",
"created_at": "2022-09-04T14:47:00.093790Z",
"structure_string": "Na8 Zn2 P6 H64 C6 N2 O44\n1.0\n11.244583 0.000000 0.000000\n-5.198958 10.129075 0.000000\n-1.555184 -5.382821 11.199592\nNa Zn P H C N O\n8 2 6 64 6 2 44\ndirect\n0.016688 0.416974 0.806544 Na\n0.983312 0.583026 0.193456 Na\n0.827098 0.453053 0.412154 Na\n0.172902 0.546947 0.587846 Na\n0.759736 0.470619 0.687869 Na\n0.240264 0.529381 0.312131 Na\n0.383011 0.814118 0.973709 Na\n0.616989 0.185882 0.026291 Na\n0.923257 0.894312 0.860622 Zn\n0.076743 0.105688 0.139378 Zn\n0.052072 0.789142 0.683230 P\n0.947928 0.210858 0.316770 P\n0.129298 0.240386 0.934410 P\n0.870702 0.759614 0.065590 P\n0.676959 0.848309 0.683659 P\n0.323041 0.151691 0.316341 P\n0.666099 0.923774 0.940875 H\n0.333901 0.076226 0.059125 H\n0.698306 0.999133 0.080756 H\n0.301694 0.000867 0.919244 H\n0.081065 0.708384 0.865684 H\n0.918935 0.291616 0.134316 H\n0.767469 0.248298 0.579826 H\n0.232531 0.751702 0.420174 H\n0.627524 0.634255 0.766776 H\n0.372476 0.365745 0.233224 H\n0.662960 0.568659 0.539299 H\n0.337040 0.431341 0.460701 H\n0.370788 0.518226 0.969286 H\n0.629212 0.481774 0.030714 H\n0.567746 0.186124 0.262175 H\n0.432254 0.813876 0.737825 H\n0.532222 0.157132 0.469759 H\n0.467778 0.842868 0.530241 H\n0.851344 0.503203 0.928435 H\n0.148656 0.496797 0.071565 H\n0.645607 0.576198 0.860317 H\n0.354393 0.423802 0.139683 H\n0.697511 0.173947 0.240956 H\n0.302489 0.826053 0.759044 H\n0.565303 0.400663 0.476595 H\n0.434697 0.599337 0.523405 H\n0.902094 0.313850 0.538246 H\n0.097906 0.686150 0.461754 H\n0.516625 0.638851 0.974004 H\n0.483375 0.361149 0.025996 H\n0.081993 0.690335 0.981808 H\n0.918007 0.309665 0.018192 H\n0.240874 0.381995 0.684702 H\n0.759126 0.618005 0.315298 H\n0.520835 0.136368 0.586833 H\n0.479165 0.863632 0.413167 H\n0.744902 0.328914 0.849545 H\n0.255098 0.671086 0.150455 H\n0.647141 0.705829 0.436943 H\n0.352859 0.294171 0.563057 H\n0.309985 0.018617 0.688900 H\n0.690015 0.981383 0.311100 H\n0.471500 0.852394 0.220588 H\n0.528500 0.147606 0.779412 H\n0.286722 0.522861 0.793937 H\n0.713278 0.477139 0.206063 H\n0.387945 0.929731 0.219900 H\n0.612055 0.070269 0.780100 H\n0.558537 0.604465 0.301976 H\n0.441463 0.395535 0.698024 H\n0.355868 0.162054 0.663784 H\n0.644132 0.837946 0.336216 H\n0.184856 0.105670 0.782944 H\n0.815144 0.894330 0.217056 H\n0.028139 0.923082 0.571505 H\n0.971861 0.076918 0.428495 H\n0.863337 0.785652 0.567286 H\n0.136663 0.214348 0.432714 H\n0.107440 0.186858 0.724463 H\n0.892560 0.813142 0.275537 H\n0.860796 0.098914 0.754683 H\n0.139204 0.901086 0.245317 H\n0.830936 0.001704 0.600655 H\n0.169064 0.998296 0.399345 H\n0.971097 0.873721 0.625827 C\n0.028903 0.126279 0.374173 C\n0.098774 0.126467 0.779184 C\n0.901226 0.873533 0.220816 C\n0.842133 0.996377 0.687491 C\n0.157867 0.003623 0.312509 C\n0.963749 0.982773 0.724947 N\n0.036251 0.017227 0.275053 N\n0.209210 0.907874 0.753463 O\n0.790790 0.092126 0.246537 O\n0.029004 0.657498 0.577092 O\n0.970996 0.342502 0.422908 O\n0.970223 0.742816 0.769343 O\n0.029777 0.257184 0.230657 O\n0.068128 0.120850 0.982920 O\n0.931872 0.879150 0.017080 O\n0.289582 0.347928 0.992038 O\n0.710418 0.652072 0.007962 O\n0.046657 0.317361 0.938024 O\n0.953343 0.682639 0.061976 O\n0.626988 0.706703 0.572371 O\n0.373012 0.293297 0.427629 O\n0.570131 0.896517 0.682046 O\n0.429869 0.103483 0.317954 O\n0.718281 0.835269 0.801410 O\n0.281719 0.164731 0.198590 O\n0.819178 0.421224 0.849731 O\n0.180822 0.578776 0.150269 O\n0.667138 0.478620 0.511419 O\n0.332862 0.521380 0.488581 O\n0.630791 0.963208 0.002453 O\n0.369209 0.036792 0.997547 O\n0.124623 0.679153 0.917275 O\n0.875377 0.320847 0.082725 O\n0.652975 0.231850 0.238997 O\n0.347025 0.768150 0.761003 O\n0.386628 0.840254 0.170708 O\n0.613372 0.159746 0.829292 O\n0.610811 0.543410 0.771759 O\n0.389189 0.456590 0.228241 O\n0.653776 0.693332 0.355567 O\n0.346224 0.306668 0.644433 O\n0.204624 0.444928 0.722013 O\n0.795376 0.555072 0.277987 O\n0.415959 0.606009 0.953546 O\n0.584041 0.393991 0.046454 O\n0.588033 0.192795 0.553498 O\n0.411967 0.807205 0.446502 O\n0.870940 0.320203 0.609604 O\n0.129060 0.679797 0.390396 O\n0.381176 0.089563 0.666052 O\n0.618824 0.910437 0.333948 O\n",
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"elements": [
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],
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"density": 1.782300817045559,
"density_atomic": 0.10348051661996928,
"volume": 1275.6024449005035,
"volume_molar": 5.8195889977204365,
"formula_full": "Na8 Zn2 P6 H64 C6 N2 O44",
"formula_reduced": "Na4ZnP3H32C3NO22",
"formula_anonymous": "ABC3D3E4F22G32",
"energy": -735.97685348,
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"updated_at": "2021-11-28T01:37:48.852000Z",
"spacegroup": 2
},
{
"id": "mp-777049",
"created_at": "2022-09-04T14:47:00.097304Z",
"structure_string": "Li4 Fe4 B4 O12\n1.0\n2.612705 -4.502563 0.026413\n5.221537 0.019763 0.013155\n-0.187397 0.322793 10.365253\nLi Fe B O\n4 4 4 12\ndirect\n0.344121 0.981764 0.332957 Li\n0.325948 0.018202 0.832952 Li\n0.666677 0.982345 0.584026 Li\n0.648937 0.017677 0.084044 Li\n0.998599 0.680687 0.867566 Fe\n0.679375 0.319303 0.367553 Fe\n0.998724 0.332661 0.115702 Fe\n0.331185 0.667478 0.615728 Fe\n0.666521 0.336671 0.873490 B\n0.003128 0.663373 0.373499 B\n0.994090 0.332998 0.624657 B\n0.327090 0.666935 0.124667 B\n0.745278 0.316189 0.583985 O\n0.061421 0.683791 0.083984 O\n0.937330 0.321562 0.903111 O\n0.258853 0.678406 0.403137 O\n0.420715 0.601366 0.834282 O\n0.022023 0.398709 0.334274 O\n0.971600 0.605117 0.653837 O\n0.576742 0.394780 0.153832 O\n0.344143 0.923124 0.137913 O\n0.267430 0.076797 0.637886 O\n0.726892 0.915642 0.386564 O\n0.642578 0.084425 0.886556 O\n",
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"elements": [
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],
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"density": 3.306399551161543,
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"formula_full": "Li4 Fe4 B4 O12",
"formula_reduced": "LiFeBO3",
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"updated_at": "2021-11-28T01:37:46.309000Z",
"spacegroup": 9
},
{
"id": "mp-558403",
"created_at": "2022-09-04T14:47:00.123177Z",
"structure_string": "P4 Pb2 Xe6 F36\n1.0\n6.181843 6.275672 0.000000\n-6.181843 6.275672 0.000000\n0.000000 1.733145 11.107259\nP Pb Xe F\n4 2 6 36\ndirect\n0.199263 0.199263 0.405583 P\n0.500000 0.000000 0.000000 P\n0.800737 0.800737 0.594417 P\n0.000000 0.500000 0.000000 P\n0.284569 0.284569 0.721197 Pb\n0.715431 0.715431 0.278803 Pb\n0.318741 0.794148 0.663915 Xe\n0.681259 0.205852 0.336085 Xe\n0.205852 0.681259 0.336085 Xe\n0.794148 0.318741 0.663915 Xe\n0.500000 0.500000 0.000000 Xe\n0.000000 0.000000 0.000000 Xe\n0.610116 0.864586 0.062451 F\n0.666924 0.930705 0.591064 F\n0.135414 0.389884 0.937549 F\n0.389884 0.135414 0.937549 F\n0.018867 0.363633 0.688037 F\n0.628376 0.029208 0.884620 F\n0.128323 0.581631 0.065961 F\n0.303606 0.303606 0.488849 F\n0.539884 0.539884 0.173566 F\n0.883063 0.883063 0.465752 F\n0.363633 0.018867 0.688037 F\n0.371624 0.970792 0.115380 F\n0.460116 0.460116 0.826434 F\n0.100818 0.100818 0.329178 F\n0.871677 0.418369 0.934039 F\n0.289315 0.289315 0.285132 F\n0.116937 0.116937 0.534248 F\n0.696394 0.696394 0.511151 F\n0.085902 0.085902 0.826191 F\n0.418369 0.871677 0.934039 F\n0.069295 0.333076 0.408936 F\n0.899182 0.899182 0.670822 F\n0.431726 0.719724 0.366688 F\n0.568274 0.280276 0.633312 F\n0.333076 0.069295 0.408936 F\n0.029208 0.628376 0.884620 F\n0.864586 0.610116 0.062451 F\n0.930705 0.666924 0.591064 F\n0.719724 0.431726 0.366688 F\n0.970792 0.371624 0.115380 F\n0.914098 0.914098 0.173809 F\n0.581631 0.128323 0.065961 F\n0.981134 0.636367 0.311963 F\n0.636367 0.981133 0.311963 F\n0.280276 0.568274 0.633312 F\n0.710685 0.710685 0.714868 F\n",
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],
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"formula_full": "P4 Pb2 Xe6 F36",
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{
"id": "mp-774402",
"created_at": "2022-09-04T14:47:00.125136Z",
"structure_string": "V1 Cr3 P6 O24\n1.0\n7.656605 -4.275839 0.000000\n7.656605 4.275839 0.000000\n5.268758 0.000000 7.010462\nV Cr P O\n1 3 6 24\ndirect\n0.140713 0.140713 0.140713 V\n0.857123 0.857123 0.857123 Cr\n0.642420 0.642420 0.642420 Cr\n0.357391 0.357391 0.357391 Cr\n0.533799 0.966159 0.249783 P\n0.249783 0.533799 0.966159 P\n0.966159 0.249783 0.533799 P\n0.033692 0.748212 0.467378 P\n0.748212 0.467378 0.033692 P\n0.467378 0.033692 0.748212 P\n0.488605 0.861266 0.725738 O\n0.861266 0.725738 0.488605 O\n0.717632 0.937247 0.077112 O\n0.725738 0.488605 0.861266 O\n0.558115 0.783310 0.423736 O\n0.358984 0.998756 0.218372 O\n0.077112 0.717632 0.937247 O\n0.423736 0.558115 0.783310 O\n0.783310 0.423736 0.558115 O\n0.007856 0.779638 0.636687 O\n0.064013 0.927104 0.283754 O\n0.779638 0.636687 0.007856 O\n0.218372 0.358984 0.998756 O\n0.937247 0.077112 0.717632 O\n0.998756 0.218372 0.358984 O\n0.217104 0.577498 0.436471 O\n0.577498 0.436471 0.217104 O\n0.927104 0.283754 0.064013 O\n0.636687 0.007856 0.779638 O\n0.436471 0.217104 0.577498 O\n0.279265 0.508248 0.136818 O\n0.283754 0.064013 0.927104 O\n0.136818 0.279265 0.508248 O\n0.508248 0.136818 0.279265 O\n",
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"spacegroup": 146
},
{
"id": "mp-1110962",
"created_at": "2022-09-04T14:47:00.129756Z",
"structure_string": "K2 Na1 Pr1 I6\n1.0\n0.000000 6.242951 6.242951\n6.242951 0.000000 6.242951\n6.242951 6.242951 0.000000\nK Na Pr I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pr\n0.750195 0.249805 0.249805 I\n0.249805 0.249805 0.750195 I\n0.249805 0.750195 0.750195 I\n0.249805 0.750195 0.249805 I\n0.750195 0.249805 0.750195 I\n0.750195 0.750195 0.249805 I\n",
"nsites": 10,
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"elements": [
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"I"
],
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"density": 3.4243308516687914,
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"volume": 486.6310032395304,
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"formula_full": "K2 Na1 Pr1 I6",
"formula_reduced": "K2NaPrI6",
"formula_anonymous": "ABC2D6",
"energy": -33.32079078,
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"spacegroup": 225
},
{
"id": "mp-773627",
"created_at": "2022-09-04T14:47:00.132122Z",
"structure_string": "Li8 Fe12 Bi4 O32\n1.0\n8.698556 0.013221 0.031115\n0.013963 8.729009 -0.036037\n0.031250 -0.035633 8.719527\nLi Fe Bi O\n8 12 4 32\ndirect\n0.997840 0.005615 0.000173 Li\n0.252952 0.244470 0.248118 Li\n0.255266 0.747075 0.750100 Li\n0.498270 0.000928 0.501269 Li\n0.497909 0.499094 0.999078 Li\n0.747624 0.245929 0.750784 Li\n0.751185 0.748553 0.254353 Li\n0.997580 0.503411 0.498574 Li\n0.109912 0.143145 0.628277 Fe\n0.126890 0.390358 0.865535 Fe\n0.136064 0.626062 0.112738 Fe\n0.357490 0.375623 0.609527 Fe\n0.375845 0.608397 0.361721 Fe\n0.392232 0.860201 0.121154 Fe\n0.606984 0.358385 0.376171 Fe\n0.623105 0.108821 0.140843 Fe\n0.643740 0.876964 0.888934 Fe\n0.858051 0.125890 0.388248 Fe\n0.878023 0.884813 0.634400 Fe\n0.893689 0.643896 0.873222 Fe\n0.126064 0.875907 0.374541 Bi\n0.376577 0.123765 0.875283 Bi\n0.623059 0.623727 0.624903 Bi\n0.870408 0.373251 0.126719 Bi\n0.101534 0.121240 0.386925 O\n0.103598 0.895221 0.624042 O\n0.126412 0.614780 0.889104 O\n0.116533 0.165195 0.862688 O\n0.133667 0.402707 0.090222 O\n0.125511 0.372933 0.639718 O\n0.132928 0.625921 0.339645 O\n0.143860 0.852482 0.124915 O\n0.342179 0.137985 0.620850 O\n0.345079 0.384897 0.850330 O\n0.354095 0.630054 0.127946 O\n0.368782 0.612044 0.596969 O\n0.369898 0.851067 0.363640 O\n0.375536 0.379916 0.380144 O\n0.385378 0.093028 0.130281 O\n0.403834 0.868690 0.886753 O\n0.594337 0.369386 0.614107 O\n0.607536 0.598929 0.367760 O\n0.620332 0.876738 0.120161 O\n0.618863 0.348668 0.139212 O\n0.630166 0.111246 0.903063 O\n0.630431 0.128653 0.370799 O\n0.654712 0.882031 0.649879 O\n0.661185 0.638207 0.881461 O\n0.850917 0.358621 0.382564 O\n0.861780 0.119331 0.152984 O\n0.876389 0.874080 0.857229 O\n0.877535 0.883041 0.407764 O\n0.886306 0.664960 0.637341 O\n0.880804 0.103832 0.621333 O\n0.906778 0.404990 0.865998 O\n0.916342 0.634986 0.109647 O\n",
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"id": "mp-1195315",
"created_at": "2022-09-04T14:47:00.150937Z",
"structure_string": "Ba24 Co22 O66\n1.0\n10.025450 5.790411 0.000000\n-10.025450 5.790411 0.000000\n0.000000 5.726792 13.645562\nBa Co O\n24 22 66\ndirect\n0.131090 0.549562 0.080481 Ba\n0.450438 0.868910 0.419519 Ba\n0.868910 0.450438 0.919519 Ba\n0.549562 0.131090 0.580481 Ba\n0.962435 0.381719 0.410051 Ba\n0.618281 0.037565 0.089949 Ba\n0.037565 0.618281 0.589949 Ba\n0.381719 0.962435 0.910051 Ba\n0.209733 0.790267 0.250000 Ba\n0.790267 0.209733 0.750000 Ba\n0.698478 0.301522 0.250000 Ba\n0.301522 0.698478 0.750000 Ba\n0.958841 0.871327 0.416509 Ba\n0.128673 0.041159 0.083491 Ba\n0.041159 0.128673 0.583491 Ba\n0.871327 0.958841 0.916509 Ba\n0.228659 0.302786 0.251705 Ba\n0.697214 0.771341 0.248295 Ba\n0.771341 0.697214 0.748295 Ba\n0.302786 0.228659 0.751705 Ba\n0.629719 0.547805 0.073388 Ba\n0.452195 0.370281 0.426612 Ba\n0.370281 0.452195 0.926612 Ba\n0.547805 0.629719 0.573388 Ba\n0.878313 0.121687 0.250000 Co\n0.121687 0.878313 0.750000 Co\n0.973425 0.225102 0.053440 Co\n0.774898 0.026575 0.446560 Co\n0.026575 0.774898 0.946560 Co\n0.225102 0.973425 0.553440 Co\n0.934497 0.684063 0.132723 Co\n0.315937 0.065503 0.367277 Co\n0.065503 0.315937 0.867277 Co\n0.684063 0.934497 0.632723 Co\n0.843996 0.593987 0.312804 Co\n0.406013 0.156004 0.187196 Co\n0.156004 0.406013 0.687196 Co\n0.593987 0.843996 0.812804 Co\n0.757124 0.506405 0.488582 Co\n0.493595 0.242876 0.011418 Co\n0.242876 0.493595 0.511418 Co\n0.506405 0.757124 0.988582 Co\n0.329557 0.581362 0.339099 Co\n0.418638 0.670443 0.160901 Co\n0.670443 0.418638 0.660901 Co\n0.581362 0.329557 0.839099 Co\n0.907247 0.799798 0.044105 O\n0.200202 0.092753 0.455895 O\n0.092753 0.200202 0.955895 O\n0.799798 0.907247 0.544105 O\n0.726355 0.623143 0.400681 O\n0.376857 0.273645 0.099319 O\n0.273645 0.376857 0.599319 O\n0.623143 0.726355 0.900681 O\n0.447551 0.552449 0.250000 O\n0.552449 0.447551 0.750000 O\n0.906349 0.584053 0.047145 O\n0.415947 0.093651 0.452855 O\n0.093651 0.415947 0.952855 O\n0.584053 0.906349 0.547145 O\n0.595673 0.273411 0.098186 O\n0.726589 0.404327 0.401814 O\n0.404327 0.726589 0.901814 O\n0.273411 0.595673 0.598186 O\n0.227099 0.552194 0.249324 O\n0.447806 0.772901 0.250676 O\n0.772901 0.447806 0.750676 O\n0.552194 0.227099 0.749324 O\n0.948617 0.624782 0.399038 O\n0.375218 0.051383 0.100962 O\n0.051383 0.375218 0.600962 O\n0.624782 0.948617 0.899038 O\n0.123467 0.802403 0.040457 O\n0.197597 0.876533 0.459543 O\n0.876533 0.197597 0.959543 O\n0.802403 0.123467 0.540457 O\n0.858455 0.254221 0.137784 O\n0.745779 0.141545 0.362216 O\n0.141545 0.745779 0.862216 O\n0.254221 0.858455 0.637784 O\n0.961933 0.565241 0.224793 O\n0.434759 0.038067 0.275207 O\n0.038067 0.434759 0.775207 O\n0.565241 0.961933 0.724793 O\n0.212169 0.612185 0.423271 O\n0.387815 0.787831 0.076729 O\n0.787831 0.387815 0.576729 O\n0.612185 0.212169 0.923271 O\n0.081414 0.259581 0.133417 O\n0.740419 0.918586 0.366583 O\n0.918586 0.740419 0.866583 O\n0.259581 0.081414 0.633417 O\n0.036311 0.857242 0.644170 O\n0.142758 0.963689 0.855830 O\n0.963689 0.142758 0.355830 O\n0.857242 0.036311 0.144170 O\n0.961899 0.783449 0.223246 O\n0.216551 0.038101 0.276754 O\n0.038101 0.216551 0.776754 O\n0.783449 0.961899 0.723246 O\n0.213767 0.390953 0.424132 O\n0.609047 0.786233 0.075868 O\n0.786233 0.609047 0.575868 O\n0.390953 0.213767 0.924132 O\n0.389083 0.565022 0.075994 O\n0.434978 0.610917 0.424006 O\n0.610917 0.434978 0.924006 O\n0.565022 0.389083 0.575994 O\n0.742290 0.565285 0.223427 O\n0.434715 0.257710 0.276573 O\n0.257710 0.434715 0.776573 O\n0.565285 0.742290 0.723427 O\n",
"nsites": 112,
"nelements": 3,
"elements": [
"Ba",
"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 5.9201831013238655,
"density_atomic": 0.07069412668361473,
"volume": 1584.2900288060143,
"volume_molar": 8.51858710547703,
"formula_full": "Ba24 Co22 O66",
"formula_reduced": "Ba12(CoO3)11",
"formula_anonymous": "A11B12C33",
"energy": -760.0924693200001,
"energy_per_atom": -6.786539904642858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -678.71446932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0011918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.296000Z",
"spacegroup": 15
}
]
}