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{
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"results": [
{
"id": "mp-1232383",
"created_at": "2022-09-04T14:42:53.191020Z",
"structure_string": "Hf2 Ta2 Ti2 B8 Mo2 C8\n1.0\n-5.733080 0.000000 0.000000\n2.866139 4.973222 0.000000\n-0.001762 -0.003658 -7.445026\nHf Ta Ti B Mo C\n2 2 2 8 2 8\ndirect\n0.500000 0.000000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.500000 Ta\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.335702 0.169837 0.748331 B\n0.332752 0.664674 0.747685 B\n0.830372 0.663262 0.752282 B\n0.833808 0.169039 0.751220 B\n0.166192 0.830961 0.248780 B\n0.169628 0.336738 0.247718 B\n0.667248 0.335326 0.252315 B\n0.664298 0.830163 0.251669 B\n0.500000 0.500000 0.000000 Mo\n0.500000 0.000000 0.500000 Mo\n0.333482 0.167426 0.250926 C\n0.332359 0.666115 0.250290 C\n0.833144 0.666200 0.248531 C\n0.834727 0.168541 0.249475 C\n0.165273 0.831459 0.750525 C\n0.166856 0.333800 0.751469 C\n0.667641 0.333885 0.749710 C\n0.666518 0.832574 0.749074 C\n",
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],
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"density": 9.30169355234699,
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"formula_full": "Hf2 Ta2 Ti2 B8 Mo2 C8",
"formula_reduced": "HfTaTiB4MoC4",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:01.273000Z",
"spacegroup": 2
},
{
"id": "mp-559586",
"created_at": "2022-09-04T14:42:49.936615Z",
"structure_string": "Ba4 Na8 Nd8 Si16 C4 O60\n1.0\n7.057606 0.000000 0.000000\n0.000000 13.612613 0.000000\n0.000000 0.000000 14.187093\nBa Na Nd Si C O\n4 8 8 16 4 60\ndirect\n0.410590 0.250000 0.140603 Ba\n0.910590 0.750000 0.359397 Ba\n0.089410 0.250000 0.640603 Ba\n0.589410 0.750000 0.859397 Ba\n0.763996 0.962776 0.470714 Na\n0.236004 0.037224 0.529286 Na\n0.263996 0.462776 0.029286 Na\n0.763996 0.537224 0.470714 Na\n0.736004 0.537224 0.970714 Na\n0.236004 0.462776 0.529286 Na\n0.263996 0.037224 0.029286 Na\n0.736004 0.962776 0.970714 Na\n0.881018 0.942812 0.712543 Nd\n0.381018 0.057188 0.787457 Nd\n0.118982 0.442812 0.287457 Nd\n0.618982 0.942812 0.212543 Nd\n0.618982 0.557188 0.212543 Nd\n0.381018 0.442812 0.787457 Nd\n0.118982 0.057188 0.287457 Nd\n0.881018 0.557188 0.712543 Nd\n0.118478 0.866556 0.149504 Si\n0.381522 0.866556 0.649504 Si\n0.619094 0.137144 0.574416 Si\n0.880906 0.137144 0.074416 Si\n0.380906 0.862856 0.425584 Si\n0.618478 0.366556 0.350496 Si\n0.381522 0.633444 0.649504 Si\n0.380906 0.637144 0.425584 Si\n0.881522 0.133444 0.850496 Si\n0.118478 0.633444 0.149504 Si\n0.119094 0.637144 0.925584 Si\n0.881522 0.366556 0.850496 Si\n0.119094 0.862856 0.925584 Si\n0.619094 0.362856 0.574416 Si\n0.618478 0.133444 0.350496 Si\n0.880906 0.362856 0.074416 Si\n0.879393 0.750000 0.598480 C\n0.620607 0.750000 0.098480 C\n0.379393 0.250000 0.901520 C\n0.120607 0.250000 0.401520 C\n0.051022 0.100413 0.778819 O\n0.948978 0.899587 0.221181 O\n0.556668 0.382798 0.461953 O\n0.868818 0.750000 0.690394 O\n0.614326 0.833281 0.054105 O\n0.207302 0.750000 0.918282 O\n0.551022 0.600413 0.721181 O\n0.576016 0.874772 0.366131 O\n0.576016 0.625228 0.366131 O\n0.631182 0.750000 0.190394 O\n0.385674 0.166719 0.945895 O\n0.293271 0.564078 0.899455 O\n0.948978 0.600413 0.221181 O\n0.448978 0.100413 0.278819 O\n0.293271 0.935922 0.899455 O\n0.707302 0.250000 0.581718 O\n0.885674 0.833281 0.554105 O\n0.292698 0.750000 0.418282 O\n0.706729 0.435922 0.100545 O\n0.131182 0.250000 0.309606 O\n0.204474 0.939232 0.672683 O\n0.943332 0.117202 0.961953 O\n0.204474 0.560768 0.672683 O\n0.795526 0.060768 0.327317 O\n0.076016 0.374772 0.133869 O\n0.114326 0.166719 0.445895 O\n0.169108 0.750000 0.168190 O\n0.423984 0.125228 0.633869 O\n0.051022 0.399587 0.778819 O\n0.368818 0.250000 0.809606 O\n0.614326 0.666719 0.054105 O\n0.669108 0.250000 0.331810 O\n0.923984 0.625228 0.866131 O\n0.206729 0.564078 0.399455 O\n0.114326 0.333281 0.445895 O\n0.295526 0.560768 0.172683 O\n0.295526 0.939232 0.172683 O\n0.793271 0.435922 0.600545 O\n0.206729 0.935922 0.399455 O\n0.385674 0.333281 0.945895 O\n0.706729 0.064078 0.100545 O\n0.330892 0.750000 0.668190 O\n0.056668 0.882798 0.038047 O\n0.551022 0.899587 0.721181 O\n0.443332 0.617202 0.538047 O\n0.943332 0.382798 0.961953 O\n0.793271 0.064078 0.600545 O\n0.056668 0.617202 0.038047 O\n0.795526 0.439232 0.327317 O\n0.076016 0.125228 0.133869 O\n0.556668 0.117202 0.461953 O\n0.443332 0.882798 0.538047 O\n0.830892 0.250000 0.831810 O\n0.923984 0.874772 0.866131 O\n0.423984 0.374772 0.633869 O\n0.885674 0.666719 0.554105 O\n0.704474 0.060768 0.827317 O\n0.704474 0.439232 0.827317 O\n0.792698 0.250000 0.081718 O\n0.448978 0.399587 0.278819 O\n",
"nsites": 100,
"nelements": 6,
"elements": [
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"O"
],
"chemical_system": "Ba-C-Na-Nd-O-Si",
"density": 4.074673108829034,
"density_atomic": 0.0733681683191661,
"volume": 1362.9889131888935,
"volume_molar": 8.208111089542937,
"formula_full": "Ba4 Na8 Nd8 Si16 C4 O60",
"formula_reduced": "BaNa2Nd2Si4CO15",
"formula_anonymous": "ABC2D2E4F15",
"energy": -795.26954117,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -754.04954117,
"band_gap": 4.8248,
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"total_magnetization": 0.003335,
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"updated_at": "2021-11-28T01:35:54.232000Z",
"spacegroup": 62
},
{
"id": "mp-1196639",
"created_at": "2022-09-04T14:42:49.462310Z",
"structure_string": "K8 Si16 B8 P8 H216 C72\n1.0\n0.000000 -14.273435 0.000000\n-15.390547 0.000000 6.400160\n0.055363 0.000000 -17.304860\nK Si B P H C\n8 16 8 8 216 72\ndirect\n0.929903 0.932670 0.087488 K\n0.570097 0.432670 0.587488 K\n0.070097 0.067330 0.912512 K\n0.429903 0.567330 0.412512 K\n0.816530 0.761772 0.808910 K\n0.683470 0.261772 0.308910 K\n0.183470 0.238228 0.191090 K\n0.316530 0.738228 0.691090 K\n0.774633 0.941465 0.290238 Si\n0.725367 0.441465 0.790238 Si\n0.225367 0.058535 0.709762 Si\n0.274633 0.558535 0.209762 Si\n0.887803 0.771403 0.188236 Si\n0.612197 0.271403 0.688236 Si\n0.112197 0.228597 0.811764 Si\n0.387803 0.728597 0.311764 Si\n0.128598 0.631620 0.779170 Si\n0.371402 0.131620 0.279170 Si\n0.871402 0.368380 0.220830 Si\n0.628598 0.868380 0.720830 Si\n0.329036 0.626944 0.850716 Si\n0.170964 0.126944 0.350716 Si\n0.670964 0.373056 0.149284 Si\n0.829036 0.873056 0.649284 Si\n0.763696 0.812865 0.994804 B\n0.736304 0.312865 0.494804 B\n0.236304 0.187135 0.005196 B\n0.263696 0.687135 0.505196 B\n0.094333 0.861722 0.917192 B\n0.405667 0.361722 0.417192 B\n0.905667 0.138278 0.082808 B\n0.594333 0.638278 0.582808 B\n0.721475 0.824339 0.105561 P\n0.778525 0.324339 0.605561 P\n0.278525 0.175661 0.894439 P\n0.221475 0.675661 0.394439 P\n0.204835 0.793241 0.919261 P\n0.295165 0.293241 0.419261 P\n0.795165 0.206759 0.080739 P\n0.704835 0.706759 0.580739 P\n0.704185 0.669248 0.076969 H\n0.795815 0.169248 0.576969 H\n0.295815 0.330752 0.923031 H\n0.204185 0.830752 0.423031 H\n0.604373 0.711213 0.043214 H\n0.895627 0.211213 0.543214 H\n0.395627 0.288787 0.956786 H\n0.104373 0.788787 0.456786 H\n0.621175 0.733503 0.152462 H\n0.878825 0.233503 0.652462 H\n0.378825 0.266497 0.847538 H\n0.121175 0.766497 0.347538 H\n0.585743 0.906986 0.184836 H\n0.914257 0.406986 0.684836 H\n0.414257 0.093014 0.815164 H\n0.085743 0.593014 0.315164 H\n0.573581 0.872179 0.073966 H\n0.926419 0.372179 0.573966 H\n0.426419 0.127821 0.926034 H\n0.073581 0.627821 0.426034 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}