HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=38",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=36",
"results": [
{
"id": "mp-738718",
"created_at": "2022-09-04T14:43:59.512391Z",
"structure_string": "Na10 P6 H96 C8 N2 O54 F6\n1.0\n6.487134 0.000000 0.000000\n0.451981 13.568670 0.000000\n0.374727 0.191825 19.630051\nNa P H C N O F\n10 6 96 8 2 54 6\ndirect\n0.998019 0.441527 0.422777 Na\n0.001981 0.558473 0.577223 Na\n0.246429 0.250626 0.367261 Na\n0.753571 0.749374 0.632739 Na\n0.983647 0.935678 0.574704 Na\n0.016353 0.064322 0.425296 Na\n0.917061 0.807860 0.958839 Na\n0.082939 0.192140 0.041161 Na\n0.645481 0.319582 0.055938 Na\n0.354519 0.680418 0.944062 Na\n0.622557 0.755054 0.401148 P\n0.377443 0.244946 0.598852 P\n0.646780 0.468865 0.194400 P\n0.353220 0.531135 0.805600 P\n0.379914 0.965212 0.807492 P\n0.620086 0.034788 0.192508 P\n0.618836 0.471442 0.340281 H\n0.381164 0.528558 0.659719 H\n0.612702 0.553199 0.398585 H\n0.387298 0.446801 0.601415 H\n0.023140 0.409670 0.272228 H\n0.976860 0.590330 0.727772 H\n0.254562 0.423717 0.291025 H\n0.745438 0.576283 0.708975 H\n0.283552 0.908645 0.951639 H\n0.716448 0.091355 0.048361 H\n0.214240 0.917367 0.028481 H\n0.785760 0.082633 0.971519 H\n0.608738 0.870231 0.510316 H\n0.391262 0.129769 0.489684 H\n0.533535 0.914671 0.580283 H\n0.466465 0.085329 0.419717 H\n0.277218 0.484928 0.106903 H\n0.722782 0.515072 0.893097 H\n0.038312 0.484948 0.129994 H\n0.961688 0.515052 0.870006 H\n0.993274 0.346840 0.557914 H\n0.006726 0.653160 0.442086 H\n0.758035 0.381035 0.552209 H\n0.241965 0.618965 0.447791 H\n0.998199 0.891408 0.719445 H\n0.001801 0.108592 0.280555 H\n0.760825 0.909093 0.728099 H\n0.239175 0.090907 0.271901 H\n0.552600 0.583024 0.576869 H\n0.447400 0.416976 0.423131 H\n0.622610 0.640680 0.511765 H\n0.377390 0.359320 0.488235 H\n0.785300 0.255770 0.381305 H\n0.214700 0.744230 0.618695 H\n0.848968 0.251160 0.458655 H\n0.151032 0.748840 0.541345 H\n0.568964 0.316365 0.292039 H\n0.431036 0.683635 0.707961 H\n0.630151 0.201566 0.288896 H\n0.369849 0.798434 0.711104 H\n0.770540 0.971344 0.878124 H\n0.229460 0.028656 0.121876 H\n0.007282 0.986658 0.896005 H\n0.992718 0.013342 0.103995 H\n0.531975 0.846661 0.026867 H\n0.468025 0.153339 0.973133 H\n0.695380 0.890582 0.074849 H\n0.304620 0.109418 0.925151 H\n0.928030 0.396727 0.963986 H\n0.071970 0.603273 0.036014 H\n0.046371 0.400491 0.031837 H\n0.953629 0.599509 0.968163 H\n0.153503 0.807089 0.827283 H\n0.846497 0.192911 0.172717 H\n0.107110 0.694280 0.839552 H\n0.892890 0.305720 0.160448 H\n0.454197 0.430808 0.933716 H\n0.545803 0.569192 0.066284 H\n0.357841 0.327228 0.950281 H\n0.642159 0.672772 0.049719 H\n0.307482 0.297468 0.139230 H\n0.692518 0.702532 0.860770 H\n0.381846 0.186151 0.141601 H\n0.618154 0.813849 0.858399 H\n0.366487 0.042237 0.605984 H\n0.633513 0.957763 0.394016 H\n0.308547 0.962384 0.663237 H\n0.691453 0.037616 0.336763 H\n0.012133 0.851485 0.439765 H\n0.987867 0.148515 0.560235 H\n0.248236 0.878369 0.447542 H\n0.751764 0.121631 0.552458 H\n0.321727 0.831483 0.147686 H\n0.678273 0.168517 0.852314 H\n0.461192 0.757922 0.207817 H\n0.538808 0.242078 0.792183 H\n0.327276 0.700347 0.141199 H\n0.672724 0.299653 0.858801 H\n0.003131 0.664512 0.295748 H\n0.996869 0.335488 0.704252 H\n0.139411 0.602236 0.227373 H\n0.860589 0.397764 0.772627 H\n0.280461 0.661176 0.292723 H\n0.719539 0.338824 0.707277 H\n0.812832 0.760574 0.213042 H\n0.187168 0.239426 0.786958 H\n0.942794 0.833025 0.150040 H\n0.057206 0.166975 0.849960 H\n0.950086 0.700590 0.144396 H\n0.049914 0.299410 0.855604 H\n0.991672 0.839797 0.301920 H\n0.008328 0.160203 0.698080 H\n0.268452 0.842159 0.299940 H\n0.731548 0.157841 0.700060 H\n0.122941 0.913320 0.238892 H\n0.877059 0.086680 0.761108 H\n0.324495 0.762287 0.176477 C\n0.675505 0.237713 0.823523 C\n0.140569 0.664365 0.262476 C\n0.859431 0.335635 0.737524 C\n0.946834 0.763543 0.178833 C\n0.053166 0.236457 0.821167 C\n0.129550 0.845144 0.269206 C\n0.870450 0.154856 0.730794 C\n0.136096 0.758808 0.221555 N\n0.863904 0.241192 0.778445 N\n0.854079 0.752617 0.411518 O\n0.145921 0.247383 0.588482 O\n0.511238 0.664388 0.427740 O\n0.488762 0.335612 0.572260 O\n0.514263 0.853686 0.420270 O\n0.485737 0.146314 0.579730 O\n0.542527 0.459004 0.125637 O\n0.457473 0.540996 0.874363 O\n0.521014 0.434666 0.256468 O\n0.478986 0.565334 0.743532 O\n0.872867 0.431465 0.194165 O\n0.127133 0.568535 0.805835 O\n0.605360 0.929387 0.812707 O\n0.394640 0.070613 0.187293 O\n0.251387 0.899880 0.762474 O\n0.748613 0.100120 0.237526 O\n0.276225 0.993321 0.875688 O\n0.723775 0.006679 0.124312 O\n0.661395 0.484213 0.387319 O\n0.338605 0.515787 0.612681 O\n0.122184 0.400599 0.309771 O\n0.877816 0.599401 0.690229 O\n0.261166 0.868365 0.993413 O\n0.738834 0.131635 0.006587 O\n0.653807 0.880725 0.557164 O\n0.346193 0.119275 0.442836 O\n0.133986 0.499562 0.091176 O\n0.866014 0.500438 0.908824 O\n0.899323 0.399988 0.539385 O\n0.100677 0.600012 0.460615 O\n0.868606 0.889631 0.694106 O\n0.131394 0.110369 0.305894 O\n0.667147 0.622649 0.558244 O\n0.332853 0.377351 0.441756 O\n0.905141 0.251119 0.412429 O\n0.094859 0.748881 0.587571 O\n0.584975 0.254937 0.320187 O\n0.415025 0.745063 0.679813 O\n0.865262 0.984116 0.916070 O\n0.134738 0.015884 0.083930 O\n0.672423 0.834088 0.045032 O\n0.327577 0.165912 0.954968 O\n0.971524 0.354549 0.003138 O\n0.028476 0.645451 0.996862 O\n0.120731 0.757973 0.863118 O\n0.879269 0.242027 0.136882 O\n0.465887 0.371551 0.963135 O\n0.534113 0.628449 0.036865 O\n0.361707 0.244286 0.110599 O\n0.638293 0.755714 0.889401 O\n0.307403 0.975319 0.614335 O\n0.692597 0.024681 0.385665 O\n0.104606 0.899289 0.460532 O\n0.895394 0.100711 0.539468 O\n0.598724 0.749126 0.318679 F\n0.401276 0.250874 0.681321 F\n0.660439 0.586842 0.203669 F\n0.339561 0.413158 0.796331 F\n0.390686 0.067737 0.765253 F\n0.609314 0.932263 0.234747 F\n",
"nsites": 182,
"nelements": 7,
"elements": [
"Na",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-Na-O-P",
"density": 1.5516421949266206,
"density_atomic": 0.10533187398684833,
"volume": 1727.8720401644464,
"volume_molar": 5.717301451175094,
"formula_full": "Na10 P6 H96 C8 N2 O54 F6",
"formula_reduced": "Na5P3H48C4N(O9F)3",
"formula_anonymous": "AB3C3D4E5F27G48",
"energy": -991.89508611,
"energy_per_atom": -5.449973000604396,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -951.30308611,
"band_gap": 4.4658,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021782,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.007000Z",
"spacegroup": 2
},
{
"id": "mp-649331",
"created_at": "2022-09-04T14:39:32.517881Z",
"structure_string": "Sm22 Co80 B80\n1.0\n7.039273 0.000000 0.000000\n0.000000 7.039273 0.000000\n0.000000 0.000000 38.625723\nSm Co B\n22 80 80\ndirect\n0.000000 0.000000 0.682513 Sm\n0.500000 0.500000 0.272960 Sm\n0.000000 0.000000 0.772960 Sm\n0.000000 0.000000 0.408744 Sm\n0.500000 0.500000 0.727040 Sm\n0.500000 0.500000 0.454519 Sm\n0.500000 0.500000 0.182513 Sm\n0.000000 0.000000 0.136475 Sm\n0.000000 0.000000 0.500000 Sm\n0.500000 0.500000 0.817487 Sm\n0.000000 0.000000 0.227040 Sm\n0.500000 0.500000 0.091256 Sm\n0.500000 0.500000 0.908744 Sm\n0.500000 0.500000 0.363525 Sm\n0.000000 0.000000 0.954519 Sm\n0.000000 0.000000 0.317487 Sm\n0.000000 0.000000 0.863525 Sm\n0.500000 0.500000 0.636475 Sm\n0.500000 0.500000 0.545481 Sm\n0.000000 0.000000 0.045481 Sm\n0.000000 0.000000 0.591256 Sm\n0.500000 0.500000 0.000000 Sm\n0.119427 0.635763 0.439805 Co\n0.383540 0.853650 0.411135 Co\n0.356758 0.882959 0.812239 Co\n0.856758 0.617041 0.687761 Co\n0.125483 0.628048 0.838649 Co\n0.146350 0.383540 0.588866 Co\n0.869646 0.623135 0.389348 Co\n0.364237 0.119427 0.560195 Co\n0.640518 0.117383 0.010188 Co\n0.616460 0.146350 0.411135 Co\n0.116460 0.353650 0.088865 Co\n0.133475 0.378525 0.788069 Co\n0.871952 0.374517 0.338649 Co\n0.880767 0.361127 0.737786 Co\n0.878525 0.633475 0.288069 Co\n0.361127 0.119233 0.262214 Co\n0.855662 0.383523 0.039424 Co\n0.380573 0.135763 0.060195 Co\n0.117383 0.359482 0.989812 Co\n0.616165 0.853499 0.861810 Co\n0.116165 0.646501 0.638190 Co\n0.646350 0.116460 0.911134 Co\n0.882959 0.643242 0.187761 Co\n0.138873 0.619233 0.237786 Co\n0.643242 0.117041 0.812239 Co\n0.876865 0.630354 0.889348 Co\n0.144338 0.616477 0.039424 Co\n0.359482 0.882617 0.010188 Co\n0.861127 0.380767 0.237786 Co\n0.140518 0.382617 0.489812 Co\n0.371952 0.125483 0.161351 Co\n0.383523 0.144338 0.960576 Co\n0.621475 0.133475 0.211931 Co\n0.619233 0.861127 0.762214 Co\n0.380767 0.138873 0.762214 Co\n0.859482 0.617383 0.489812 Co\n0.117041 0.356758 0.187761 Co\n0.143242 0.382959 0.687761 Co\n0.853499 0.383835 0.138190 Co\n0.880573 0.364237 0.439805 Co\n0.376865 0.869646 0.610652 Co\n0.883540 0.646350 0.088865 Co\n0.616477 0.855662 0.960576 Co\n0.853650 0.616460 0.588866 Co\n0.619427 0.864237 0.060195 Co\n0.353650 0.883540 0.911134 Co\n0.135763 0.619427 0.939805 Co\n0.383835 0.146501 0.861810 Co\n0.866525 0.621475 0.788069 Co\n0.382959 0.856758 0.312239 Co\n0.374517 0.128048 0.661351 Co\n0.635763 0.880573 0.560195 Co\n0.121475 0.366525 0.288069 Co\n0.625483 0.871952 0.661351 Co\n0.882617 0.640518 0.989812 Co\n0.146501 0.616165 0.138190 Co\n0.864237 0.380573 0.939805 Co\n0.633475 0.121475 0.711931 Co\n0.355662 0.116477 0.460576 Co\n0.130354 0.376865 0.389348 Co\n0.123135 0.369646 0.889348 Co\n0.630354 0.123135 0.110652 Co\n0.628048 0.874517 0.161351 Co\n0.646501 0.883835 0.361810 Co\n0.638873 0.880767 0.262214 Co\n0.128048 0.625483 0.338649 Co\n0.883835 0.353499 0.638190 Co\n0.353499 0.116165 0.361810 Co\n0.644338 0.883523 0.460576 Co\n0.617041 0.143242 0.312239 Co\n0.119233 0.638873 0.737786 Co\n0.874517 0.371952 0.838649 Co\n0.366525 0.878525 0.711931 Co\n0.378525 0.866525 0.211931 Co\n0.116477 0.644338 0.539424 Co\n0.617383 0.140518 0.510188 Co\n0.623135 0.130354 0.610652 Co\n0.883523 0.355662 0.539424 Co\n0.369646 0.876865 0.110652 Co\n0.382617 0.859482 0.510188 Co\n0.663049 0.793625 0.411057 B\n0.294339 0.835734 0.361575 B\n0.699321 0.836691 0.010059 B\n0.674141 0.175885 0.160869 B\n0.705661 0.164266 0.361575 B\n0.167223 0.309541 0.738153 B\n0.668482 0.817834 0.610326 B\n0.336691 0.199321 0.510059 B\n0.334780 0.808629 0.060000 B\n0.164266 0.294339 0.638425 B\n0.808629 0.665220 0.940000 B\n0.175885 0.325859 0.839131 B\n0.794339 0.664266 0.138425 B\n0.834780 0.691371 0.440000 B\n0.801450 0.334194 0.688106 B\n0.308629 0.834780 0.560000 B\n0.165220 0.308629 0.440000 B\n0.328880 0.182199 0.211479 B\n0.317801 0.171120 0.711479 B\n0.325859 0.824115 0.160869 B\n0.317834 0.168482 0.110326 B\n0.706375 0.836951 0.911057 B\n0.293625 0.163049 0.911057 B\n0.682166 0.831518 0.110326 B\n0.704649 0.162735 0.460460 B\n0.190459 0.332777 0.238153 B\n0.834194 0.301450 0.188106 B\n0.835734 0.705661 0.638425 B\n0.690459 0.167223 0.261847 B\n0.793625 0.336951 0.588943 B\n0.831518 0.317834 0.889674 B\n0.800679 0.336691 0.489941 B\n0.665806 0.801450 0.311894 B\n0.182199 0.671120 0.788521 B\n0.174141 0.324115 0.339131 B\n0.662735 0.204649 0.960460 B\n0.332777 0.809541 0.761847 B\n0.191371 0.334780 0.940000 B\n0.682199 0.828880 0.711479 B\n0.163309 0.699321 0.989941 B\n0.832777 0.690459 0.738153 B\n0.817801 0.328880 0.788521 B\n0.309541 0.832777 0.261847 B\n0.837265 0.704649 0.539540 B\n0.324115 0.825859 0.660869 B\n0.337265 0.795351 0.960460 B\n0.295351 0.837265 0.460460 B\n0.828880 0.317801 0.288521 B\n0.182166 0.668482 0.389674 B\n0.171120 0.682199 0.288521 B\n0.691371 0.165220 0.560000 B\n0.331518 0.182166 0.610326 B\n0.836951 0.293625 0.088943 B\n0.698550 0.834194 0.811894 B\n0.168482 0.682166 0.889674 B\n0.336951 0.206375 0.411057 B\n0.667223 0.190459 0.761847 B\n0.664266 0.205661 0.861575 B\n0.165806 0.698550 0.188106 B\n0.300679 0.163309 0.010059 B\n0.334194 0.198550 0.311894 B\n0.809541 0.667223 0.238153 B\n0.335734 0.794339 0.861575 B\n0.163049 0.706375 0.088943 B\n0.836691 0.300679 0.989941 B\n0.795351 0.662735 0.039540 B\n0.301450 0.165806 0.811894 B\n0.198550 0.665806 0.688106 B\n0.824115 0.674141 0.839131 B\n0.206375 0.663049 0.588943 B\n0.204649 0.337265 0.039540 B\n0.162735 0.295351 0.539540 B\n0.205661 0.335734 0.138425 B\n0.665220 0.191371 0.060000 B\n0.199321 0.663309 0.489941 B\n0.663309 0.800679 0.510059 B\n0.671120 0.817801 0.211479 B\n0.825859 0.675885 0.339131 B\n0.675885 0.174141 0.660869 B\n0.817834 0.331518 0.389674 B\n",
"nsites": 182,
"nelements": 3,
"elements": [
"Sm",
"Co",
"B"
],
"chemical_system": "B-Co-Sm",
"density": 7.710708814711641,
"density_atomic": 0.09509094191239169,
"volume": 1913.957274370871,
"volume_molar": 6.33303303015787,
"formula_full": "Sm22 Co80 B80",
"formula_reduced": "Sm11(CoB)40",
"formula_anonymous": "A11B40C40",
"energy": -1293.21145966,
"energy_per_atom": -7.10555747065934,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1293.21145966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0445174,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.331000Z",
"spacegroup": 114
},
{
"id": "mp-1199428",
"created_at": "2022-09-04T14:48:11.728915Z",
"structure_string": "K12 In6 H24 N32 O108\n1.0\n-8.488882 -8.488882 8.488882\n-8.488882 8.488882 -8.488882\n8.488882 -8.488882 -8.488882\nK In H N O\n12 6 24 32 108\ndirect\n0.003229 0.750000 0.253229 K\n0.496771 0.250000 0.246771 K\n0.753229 0.250000 0.503229 K\n0.746771 0.750000 0.996771 K\n0.750000 0.253229 0.003229 K\n0.250000 0.246771 0.496771 K\n0.250000 0.503229 0.753229 K\n0.750000 0.996771 0.746771 K\n0.253229 0.003229 0.750000 K\n0.246771 0.496771 0.250000 K\n0.503229 0.753229 0.250000 K\n0.996771 0.746771 0.750000 K\n0.375000 0.750000 0.625000 In\n0.125000 0.250000 0.875000 In\n0.750000 0.625000 0.375000 In\n0.250000 0.875000 0.125000 In\n0.625000 0.375000 0.750000 In\n0.875000 0.125000 0.250000 In\n0.293764 0.029813 0.332770 H\n0.802956 0.470187 0.263951 H\n0.697044 0.460994 0.167230 H\n0.206236 0.039006 0.236049 H\n0.832770 0.529813 0.793764 H\n0.763951 0.970187 0.302956 H\n0.667230 0.960994 0.197044 H\n0.736049 0.539006 0.706236 H\n0.029813 0.332770 0.293764 H\n0.470187 0.263951 0.802956 H\n0.460994 0.167230 0.697044 H\n0.039006 0.236049 0.206236 H\n0.529813 0.793764 0.832770 H\n0.970187 0.302956 0.763951 H\n0.960994 0.197044 0.667230 H\n0.539006 0.706236 0.736049 H\n0.332770 0.293764 0.029813 H\n0.263951 0.802956 0.470187 H\n0.167230 0.697044 0.460994 H\n0.236049 0.206236 0.039006 H\n0.793764 0.832770 0.529813 H\n0.302956 0.763951 0.970187 H\n0.197044 0.667230 0.960994 H\n0.706236 0.736049 0.539006 H\n0.500728 0.316369 0.499768 N\n0.683399 0.183631 0.184360 N\n0.816601 0.500960 0.000232 N\n0.999272 0.999040 0.315640 N\n0.999768 0.816369 0.000728 N\n0.684360 0.683631 0.183399 N\n0.500232 0.000960 0.316601 N\n0.815640 0.499040 0.499272 N\n0.316369 0.499768 0.500728 N\n0.183631 0.184360 0.683399 N\n0.500960 0.000232 0.816601 N\n0.999040 0.315640 0.999272 N\n0.816369 0.000728 0.999768 N\n0.683631 0.183399 0.684360 N\n0.000960 0.316601 0.500232 N\n0.499040 0.499272 0.815640 N\n0.499768 0.500728 0.316369 N\n0.184360 0.683399 0.183631 N\n0.000232 0.816601 0.500960 N\n0.315640 0.999272 0.999040 N\n0.000728 0.999768 0.816369 N\n0.183399 0.684360 0.683631 N\n0.316601 0.500232 0.000960 N\n0.499272 0.815640 0.499040 N\n0.335064 -0.000000 0.500000 N\n-0.000000 0.500000 0.335064 N\n0.500000 0.335064 -0.000000 N\n0.164936 0.164936 0.164936 N\n0.000000 0.500000 0.835064 N\n0.835064 0.000000 0.500000 N\n0.500000 0.835064 0.000000 N\n0.664936 0.664936 0.664936 N\n0.411390 0.271374 0.411708 O\n0.640335 0.228626 0.140016 O\n0.859665 0.499682 0.088292 O\n0.088610 0.000318 0.359984 O\n0.911708 0.771374 0.911390 O\n0.640016 0.728626 0.140335 O\n0.588292 0.999682 0.359665 O\n0.859984 0.500318 0.588610 O\n0.271374 0.411708 0.411390 O\n0.228626 0.140016 0.640335 O\n0.499682 0.088292 0.859665 O\n0.000318 0.359984 0.088610 O\n0.771374 0.911390 0.911708 O\n0.728626 0.140335 0.640016 O\n0.999682 0.359665 0.588292 O\n0.500318 0.588610 0.859984 O\n0.411708 0.411390 0.271374 O\n0.140016 0.640335 0.228626 O\n0.088292 0.859665 0.499682 O\n0.359984 0.088610 0.000318 O\n0.911390 0.911708 0.771374 O\n0.140335 0.640016 0.728626 O\n0.359665 0.588292 0.999682 O\n0.588610 0.859984 0.500318 O\n0.156177 0.753130 0.161910 O\n0.908779 0.746870 0.403047 O\n0.591221 0.494268 0.338090 O\n0.343823 0.005732 0.096953 O\n0.661910 0.253130 0.656177 O\n0.903047 0.246870 0.408779 O\n0.838090 0.994268 0.091221 O\n0.596953 0.505732 0.843823 O\n0.753130 0.161910 0.156177 O\n0.746870 0.403047 0.908779 O\n0.494268 0.338090 0.591221 O\n0.005732 0.096953 0.343823 O\n0.253130 0.656177 0.661910 O\n0.246870 0.408779 0.903047 O\n0.994268 0.091221 0.838090 O\n0.505732 0.843823 0.596953 O\n0.161910 0.156177 0.753130 O\n0.403047 0.908779 0.746870 O\n0.338090 0.591221 0.494268 O\n0.096953 0.343823 0.005732 O\n0.656177 0.661910 0.253130 O\n0.408779 0.903047 0.246870 O\n0.091221 0.838090 0.994268 O\n0.843823 0.596953 0.505732 O\n0.495727 0.088169 0.337785 O\n0.749616 0.411831 0.407558 O\n0.750384 0.657942 0.162215 O\n0.004273 0.842058 0.092442 O\n0.837785 0.588169 0.995727 O\n0.907558 0.911831 0.249616 O\n0.662215 0.157942 0.250384 O\n0.592442 0.342058 0.504273 O\n0.088169 0.337785 0.495727 O\n0.411831 0.407558 0.749616 O\n0.657942 0.162215 0.750384 O\n0.842058 0.092442 0.004273 O\n0.588169 0.995727 0.837785 O\n0.911831 0.249616 0.907558 O\n0.157942 0.250384 0.662215 O\n0.342058 0.504273 0.592442 O\n0.337785 0.495727 0.088169 O\n0.407558 0.749616 0.411831 O\n0.162215 0.750384 0.657942 O\n0.092442 0.004273 0.842058 O\n0.995727 0.837785 0.588169 O\n0.249616 0.907558 0.911831 O\n0.250384 0.662215 0.157942 O\n0.504273 0.592442 0.342058 O\n0.352154 0.075582 0.473785 O\n0.898203 0.424418 0.276571 O\n0.601797 0.378369 0.026215 O\n0.147846 0.121631 0.223429 O\n0.973785 0.575582 0.852154 O\n0.776571 0.924418 0.398203 O\n0.526215 0.878369 0.101797 O\n0.723429 0.621631 0.647846 O\n0.075582 0.473785 0.352154 O\n0.424418 0.276571 0.898203 O\n0.378369 0.026215 0.601797 O\n0.121631 0.223429 0.147846 O\n0.575582 0.852154 0.973785 O\n0.924418 0.398203 0.776571 O\n0.878369 0.101797 0.526215 O\n0.621631 0.647846 0.723429 O\n0.473785 0.352154 0.075582 O\n0.276571 0.898203 0.424418 O\n0.026215 0.601797 0.378369 O\n0.223429 0.147846 0.121631 O\n0.852154 0.973785 0.575582 O\n0.398203 0.776571 0.924418 O\n0.101797 0.526215 0.878369 O\n0.647846 0.723429 0.621631 O\n0.248944 0.750000 0.498944 O\n0.251056 0.250000 0.001056 O\n0.998944 0.250000 0.748944 O\n0.501056 0.750000 0.751056 O\n0.750000 0.498944 0.248944 O\n0.250000 0.001056 0.251056 O\n0.250000 0.748944 0.998944 O\n0.750000 0.751056 0.501056 O\n0.498944 0.248944 0.750000 O\n0.001056 0.251056 0.250000 O\n0.748944 0.998944 0.250000 O\n0.751056 0.501056 0.750000 O\n",
"nsites": 182,
"nelements": 5,
"elements": [
"K",
"In",
"H",
"N",
"O"
],
"chemical_system": "H-In-K-N-O",
"density": 2.2791537695559443,
"density_atomic": 0.07438063926086215,
"volume": 2446.873296715068,
"volume_molar": 8.096382095990872,
"formula_full": "K12 In6 H24 N32 O108",
"formula_reduced": "K6In3H12(N8O27)2",
"formula_anonymous": "A3B6C12D16E54",
"energy": -1128.3283260199998,
"energy_per_atom": -6.199606186923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1054.13232602,
"band_gap": 0.0535999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.8099508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.002000Z",
"spacegroup": 220
},
{
"id": "mp-1229326",
"created_at": "2022-09-04T14:46:03.597379Z",
"structure_string": "Al16 P16 H44 C28 N8 O66 F4\n1.0\n10.878961 7.010084 -1.683873\n10.878961 -7.010084 -1.683873\n-0.009952 0.000000 -14.375272\nAl P H C N O F\n16 16 44 28 8 66 4\ndirect\n0.958051 0.365125 0.590676 Al\n0.634875 0.041949 0.909324 Al\n0.041949 0.634875 0.409324 Al\n0.365125 0.958051 0.090676 Al\n0.352577 0.137329 0.440837 Al\n0.862671 0.647423 0.059163 Al\n0.647423 0.862671 0.559163 Al\n0.137329 0.352577 0.940837 Al\n0.184509 0.984430 0.491036 Al\n0.015570 0.815491 0.008964 Al\n0.815491 0.015570 0.508964 Al\n0.984430 0.184509 0.991036 Al\n0.052104 0.267893 0.303418 Al\n0.732107 0.947896 0.196582 Al\n0.947896 0.732107 0.696582 Al\n0.267893 0.052104 0.803418 Al\n0.271950 0.043760 0.294692 P\n0.956240 0.728050 0.205308 P\n0.728050 0.956240 0.705308 P\n0.043760 0.271950 0.794692 P\n0.387296 0.956072 0.606060 P\n0.043928 0.612704 0.893940 P\n0.612704 0.043928 0.393940 P\n0.956072 0.387296 0.106060 P\n0.939340 0.178935 0.485936 P\n0.821065 0.060660 0.014064 P\n0.060660 0.821065 0.514064 P\n0.178935 0.939340 0.985936 P\n0.151475 0.373104 0.437808 P\n0.626896 0.848525 0.062192 P\n0.848525 0.626896 0.562192 P\n0.373104 0.151475 0.937808 P\n0.249672 0.415745 0.734643 H\n0.584255 0.750328 0.765357 H\n0.750328 0.584255 0.265357 H\n0.415745 0.249672 0.234643 H\n0.564234 0.235877 0.696621 H\n0.764123 0.435766 0.803379 H\n0.435766 0.764123 0.303379 H\n0.235877 0.564234 0.196621 H\n0.262315 0.581289 0.647564 H\n0.418711 0.737685 0.852436 H\n0.737685 0.418711 0.352436 H\n0.581289 0.262315 0.147564 H\n0.457934 0.187532 0.687708 H\n0.812468 0.542066 0.812292 H\n0.542066 0.812468 0.312292 H\n0.187532 0.457934 0.187708 H\n0.662886 0.522969 0.597954 H\n0.477031 0.337114 0.902046 H\n0.337114 0.477031 0.402046 H\n0.522969 0.662886 0.097954 H\n0.510622 0.707374 0.597644 H\n0.292626 0.489378 0.902356 H\n0.489378 0.292626 0.402356 H\n0.707374 0.510622 0.097644 H\n0.622278 0.353184 0.622452 H\n0.646816 0.377722 0.877548 H\n0.377722 0.646816 0.377548 H\n0.353184 0.622278 0.122452 H\n0.530841 0.221508 0.583391 H\n0.778492 0.469159 0.916609 H\n0.469159 0.778492 0.416609 H\n0.221508 0.530841 0.083391 H\n0.284912 0.297246 0.668409 H\n0.702754 0.715088 0.831591 H\n0.715088 0.702754 0.331591 H\n0.297246 0.284912 0.168409 H\n0.318297 0.740470 0.617696 H\n0.259530 0.681703 0.882304 H\n0.681703 0.259530 0.382304 H\n0.740470 0.318297 0.117696 H\n0.241037 0.435419 0.609853 H\n0.564581 0.758963 0.890147 H\n0.758963 0.564581 0.390147 H\n0.435419 0.241037 0.109853 H\n0.381510 0.653192 0.621093 C\n0.346808 0.618490 0.878907 C\n0.618490 0.346808 0.378907 C\n0.653192 0.381510 0.121093 C\n0.576200 0.530012 0.608850 C\n0.469988 0.423800 0.891150 C\n0.423800 0.469988 0.391150 C\n0.530012 0.576200 0.108850 C\n0.289239 0.379096 0.667442 C\n0.620904 0.710761 0.832558 C\n0.710761 0.620904 0.332558 C\n0.379096 0.289239 0.167442 C\n0.436656 0.449924 0.638237 C\n0.550076 0.563344 0.861763 C\n0.563344 0.550076 0.361763 C\n0.449924 0.436656 0.138237 C\n0.495464 0.245376 0.655097 C\n0.754624 0.504536 0.844903 C\n0.504536 0.754624 0.344903 C\n0.245376 0.495464 0.155097 C\n0.551896 0.436671 0.623215 C\n0.563329 0.448104 0.876785 C\n0.448104 0.563329 0.376785 C\n0.436671 0.551896 0.123215 C\n0.351982 0.563471 0.636548 C\n0.436529 0.648018 0.863452 C\n0.648018 0.436529 0.363452 C\n0.563471 0.351982 0.136548 C\n0.408315 0.361253 0.653353 N\n0.638747 0.591685 0.846647 N\n0.591685 0.638747 0.346647 N\n0.361253 0.408315 0.153353 N\n0.492181 0.636899 0.607480 N\n0.363101 0.507819 0.892520 N\n0.507819 0.363101 0.392520 N\n0.636899 0.492181 0.107480 N\n0.392955 0.065476 0.555311 O\n0.934524 0.607045 0.944689 O\n0.607045 0.934524 0.444689 O\n0.065476 0.392955 0.055311 O\n0.278046 0.290436 0.436527 O\n0.709564 0.721954 0.063473 O\n0.721954 0.709564 0.563473 O\n0.290436 0.278046 0.936527 O\n0.087937 0.359487 0.533557 O\n0.640513 0.912063 0.966443 O\n0.912063 0.640513 0.466443 O\n0.359487 0.087937 0.033557 O\n0.852135 0.505835 0.576283 O\n0.494165 0.147865 0.923717 O\n0.147865 0.494165 0.423717 O\n0.505835 0.852135 0.076283 O\n0.839080 0.146740 0.489173 O\n0.853260 0.160920 0.010827 O\n0.160920 0.853260 0.510827 O\n0.146740 0.839080 0.989173 O\n0.903938 0.282125 0.545083 O\n0.717875 0.096062 0.954917 O\n0.096062 0.717875 0.454917 O\n0.282125 0.903938 0.045083 O\n0.966620 0.217786 0.382335 O\n0.782214 0.033380 0.117665 O\n0.033380 0.782214 0.617665 O\n0.217786 0.966620 0.882335 O\n0.505918 0.855200 0.594009 O\n0.144800 0.494082 0.905991 O\n0.494082 0.144800 0.405991 O\n0.855200 0.505918 0.094009 O\n0.300883 0.925193 0.565456 O\n0.074807 0.699117 0.934544 O\n0.699117 0.074807 0.434544 O\n0.925193 0.300883 0.065456 O\n0.093813 0.357218 0.357031 O\n0.642782 0.906187 0.142969 O\n0.906187 0.642782 0.642969 O\n0.357218 0.093813 0.857031 O\n0.226105 0.971927 0.367032 O\n0.028073 0.773895 0.132968 O\n0.773895 0.028073 0.632968 O\n0.971927 0.226105 0.867032 O\n0.174094 0.155409 0.259826 O\n0.844591 0.825906 0.240174 O\n0.825906 0.844591 0.740174 O\n0.155409 0.174094 0.759826 O\n0.970789 0.353333 0.212104 O\n0.646667 0.029211 0.287896 O\n0.029211 0.646667 0.787896 O\n0.353333 0.970789 0.712104 O\n0.042870 0.079416 0.525374 O\n0.920584 0.957130 0.974626 O\n0.957130 0.920584 0.474626 O\n0.079416 0.042870 0.025374 O\n0.361273 0.070533 0.335497 O\n0.929467 0.638727 0.164503 O\n0.638727 0.929467 0.664503 O\n0.070533 0.361273 0.835497 O\n0.973253 0.330625 0.710317 O\n0.669375 0.026747 0.789683 O\n0.026747 0.669375 0.289683 O\n0.330625 0.973253 0.210317 O\n0.912717 0.087283 0.750000 O\n0.087283 0.912717 0.250000 O\n0.213187 0.123538 0.473367 F\n0.876462 0.786813 0.026633 F\n0.786813 0.876462 0.526633 F\n0.123538 0.213187 0.973367 F\n",
"nsites": 182,
"nelements": 7,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "Al-C-F-H-N-O-P",
"density": 1.9324868563722095,
"density_atomic": 0.08299809889591009,
"volume": 2192.8213106212297,
"volume_molar": 7.255757469279521,
"formula_full": "Al16 P16 H44 C28 N8 O66 F4",
"formula_reduced": "Al8P8H22C14N4O33F2",
"formula_anonymous": "A2B4C8D8E14F22G33",
"energy": -1272.33528819,
"energy_per_atom": -6.990853231813187,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1225.14528819,
"band_gap": 0.6758,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0371031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.270000Z",
"spacegroup": 15
},
{
"id": "mp-706342",
"created_at": "2022-09-04T14:41:19.050191Z",
"structure_string": "Na4 Ca34 V4 P28 O112\n1.0\n10.440626 0.000000 0.000000\n-5.204410 12.847732 0.000000\n-0.005204 -4.250410 17.575638\nNa Ca V P O\n4 34 4 28 112\ndirect\n0.850028 0.719828 0.088894 Na\n0.814418 0.629528 0.269189 Na\n0.401198 0.219714 0.140358 Na\n0.067616 0.129383 0.022843 Na\n0.279214 0.000307 0.898922 Ca\n0.515624 0.002121 0.688590 Ca\n0.704837 0.999468 0.913241 Ca\n0.349739 0.720031 0.590973 Ca\n0.070930 0.718457 0.891266 Ca\n0.976154 0.501630 0.649272 Ca\n0.658373 0.718912 0.880768 Ca\n0.193190 0.398399 0.538363 Ca\n0.910547 0.399792 0.833968 Ca\n0.237473 0.503763 0.938917 Ca\n0.540270 0.501586 0.663944 Ca\n0.899013 0.220130 0.639720 Ca\n0.494889 0.399640 0.828131 Ca\n0.311029 0.220228 0.629482 Ca\n0.775462 0.002254 0.398340 Ca\n0.121515 0.222120 0.837459 Ca\n0.015142 0.997359 0.189139 Ca\n0.213311 0.002998 0.412895 Ca\n0.737877 0.899041 0.583885 Ca\n0.566002 0.721886 0.390890 Ca\n0.155231 0.899368 0.577826 Ca\n0.955720 0.898360 0.788531 Ca\n0.472209 0.497956 0.146203 Ca\n0.165704 0.721640 0.381144 Ca\n0.692506 0.399948 0.038996 Ca\n0.408819 0.396262 0.331739 Ca\n0.733782 0.498660 0.440202 Ca\n0.042616 0.500953 0.161471 Ca\n0.995079 0.397739 0.326850 Ca\n0.804434 0.220000 0.131067 Ca\n0.618014 0.218448 0.339828 Ca\n0.238217 0.899185 0.083765 Ca\n0.653699 0.896627 0.077569 Ca\n0.455316 0.899015 0.287672 Ca\n0.596009 0.192927 0.865729 V\n0.096998 0.193169 0.365177 V\n0.846722 0.693529 0.616379 V\n0.346800 0.692706 0.114872 V\n0.946126 0.891803 0.981742 P\n0.370154 0.289016 0.961434 P\n0.661165 0.287802 0.704864 P\n0.900774 0.288268 0.978396 P\n0.446864 0.893777 0.482492 P\n0.167480 0.787934 0.711003 P\n0.376714 0.787864 0.954830 P\n0.637707 0.787914 0.728375 P\n0.870595 0.287828 0.460909 P\n0.161489 0.288122 0.204213 P\n0.196759 0.393524 0.732202 P\n0.399818 0.288106 0.478257 P\n0.032273 0.102856 0.522278 P\n0.819463 0.103166 0.774444 P\n0.668594 0.787933 0.211311 P\n0.303061 0.102845 0.754904 P\n0.876983 0.788549 0.454671 P\n0.137516 0.789053 0.228701 P\n0.534085 0.603088 0.523888 P\n0.049683 0.603324 0.504633 P\n0.820820 0.603163 0.772282 P\n0.696261 0.392051 0.232060 P\n0.531672 0.104340 0.023427 P\n0.319493 0.103529 0.273547 P\n0.804151 0.103198 0.254725 P\n0.032681 0.604361 0.024716 P\n0.551344 0.603608 0.005006 P\n0.321142 0.602840 0.272467 P\n0.884795 0.769019 0.959030 O\n0.512298 0.294860 0.924692 O\n0.651691 0.296618 0.795088 O\n0.258053 0.173734 0.939927 O\n0.780119 0.295762 0.928824 O\n0.634877 0.172908 0.662737 O\n0.417845 0.083354 0.799328 O\n0.533056 0.085136 0.932666 O\n0.675281 0.083929 0.809489 O\n0.042123 0.935897 0.919964 O\n0.868952 0.173135 0.986815 O\n0.532339 0.931634 0.561091 O\n0.288995 0.858796 0.671876 O\n0.174647 0.832957 0.797328 O\n0.384573 0.769045 0.461695 O\n0.292644 0.858378 0.948249 O\n0.549490 0.832884 0.688564 O\n0.159947 0.673037 0.687551 O\n0.706466 0.859001 0.808443 O\n0.524970 0.832955 0.930056 O\n0.827064 0.935204 0.986246 O\n0.935444 0.564628 0.791568 O\n0.129289 0.541712 0.531654 O\n0.288857 0.672968 0.912375 O\n0.561355 0.672959 0.735792 O\n0.409557 0.565013 0.571637 O\n0.004255 0.541513 0.940510 O\n0.815810 0.358638 0.698933 O\n0.908184 0.332855 0.547275 O\n0.140512 0.431620 0.669027 O\n0.014991 0.296510 0.425010 O\n0.151064 0.295420 0.293827 O\n0.501896 0.564155 0.918771 O\n0.148997 0.431335 0.811050 O\n0.357576 0.431485 0.735641 O\n0.678828 0.541563 0.798470 O\n0.763023 0.173025 0.437884 O\n0.279245 0.297185 0.428618 O\n0.127804 0.172565 0.159481 O\n0.402458 0.359003 0.558635 O\n0.034830 0.331937 0.939055 O\n0.105471 0.223006 0.559330 O\n0.897813 0.223318 0.779232 O\n0.134508 0.268932 0.711396 O\n0.918657 0.084082 0.299759 O\n0.318505 0.357967 0.920558 O\n0.557688 0.332601 0.680316 O\n0.031787 0.083718 0.433018 O\n0.175503 0.085517 0.310159 O\n0.879426 0.064641 0.541875 O\n0.541028 0.931336 0.419103 O\n0.361881 0.173166 0.486261 O\n0.331581 0.223142 0.773151 O\n0.035308 0.937098 0.059736 O\n0.787931 0.041684 0.690417 O\n0.787301 0.860177 0.173154 O\n0.906046 0.065383 0.822407 O\n0.112606 0.041278 0.548686 O\n0.674911 0.832342 0.298075 O\n0.792006 0.858428 0.448754 O\n0.312240 0.064743 0.668773 O\n0.161951 0.041903 0.782102 O\n0.050291 0.834273 0.190570 O\n0.660788 0.672339 0.192729 O\n0.207401 0.857813 0.309427 O\n0.024650 0.832040 0.429045 O\n0.323641 0.931372 0.485712 O\n0.575873 0.723264 0.529045 O\n0.894472 0.795752 0.543507 O\n0.768201 0.796940 0.678178 O\n0.436330 0.565676 0.292385 O\n0.624645 0.538658 0.031785 O\n0.790199 0.673357 0.408868 O\n0.032120 0.797053 0.674956 O\n0.055905 0.673738 0.238104 O\n0.911140 0.562962 0.072709 O\n0.504945 0.541825 0.439806 O\n0.141586 0.723284 0.523038 O\n0.867591 0.723318 0.808706 O\n0.658972 0.584116 0.559519 O\n0.314482 0.360468 0.199735 O\n0.406639 0.334331 0.046839 O\n0.646363 0.437193 0.171043 O\n0.915109 0.584256 0.549584 O\n0.801734 0.583561 0.682917 O\n0.001855 0.565445 0.418489 O\n0.651749 0.435248 0.310944 O\n0.858866 0.435748 0.236835 O\n0.179224 0.542037 0.298905 O\n0.902804 0.357806 0.058873 O\n0.533888 0.333082 0.439093 O\n0.610102 0.223973 0.058244 O\n0.399290 0.223708 0.281350 O\n0.638058 0.269213 0.212655 O\n0.820013 0.358967 0.421939 O\n0.056590 0.332854 0.179709 O\n0.378467 0.063383 0.039730 O\n0.831785 0.223272 0.273436 O\n0.284082 0.038708 0.191200 O\n0.404823 0.064102 0.321957 O\n0.613275 0.041929 0.048389 O\n0.812812 0.065488 0.168537 O\n0.662739 0.041632 0.281980 O\n0.078991 0.723683 0.027845 O\n0.395370 0.797214 0.044471 O\n0.266559 0.794604 0.178966 O\n0.530971 0.794567 0.174955 O\n0.639400 0.723558 0.021638 O\n0.367411 0.723119 0.309431 O\n0.160049 0.585114 0.059906 O\n0.415376 0.584855 0.049957 O\n0.301564 0.583647 0.183021 O\n",
"nsites": 182,
"nelements": 5,
"elements": [
"Na",
"Ca",
"V",
"P",
"O"
],
"chemical_system": "Ca-Na-O-P-V",
"density": 3.041059396215462,
"density_atomic": 0.07719821904540124,
"volume": 2357.5673409377946,
"volume_molar": 7.80088042764083,
"formula_full": "Na4 Ca34 V4 P28 O112",
"formula_reduced": "Na2Ca17V2(PO4)14",
"formula_anonymous": "A2B2C14D17E56",
"energy": -1400.42340114,
"energy_per_atom": -7.694634072197801,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1316.67940114,
"band_gap": 1.9593,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0051145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.579000Z",
"spacegroup": 1
},
{
"id": "mp-700127",
"created_at": "2022-09-04T14:44:06.907951Z",
"structure_string": "Pr10 Mo64 O108\n1.0\n9.424877 0.000000 0.000000\n0.000000 10.978490 -2.070152\n0.000000 0.037010 24.785016\nPr Mo O\n10 64 108\ndirect\n0.012229 0.632609 0.095030 Pr\n0.487771 0.132609 0.595030 Pr\n0.043470 0.023105 0.814431 Pr\n0.500000 0.000000 0.000000 Pr\n0.543470 0.476895 0.685569 Pr\n0.987771 0.367391 0.904970 Pr\n0.456530 0.523105 0.314431 Pr\n0.512229 0.867391 0.404970 Pr\n0.956530 0.976895 0.185569 Pr\n0.000000 0.500000 0.500000 Pr\n0.865339 0.313876 0.743151 Mo\n0.864432 0.604313 0.769201 Mo\n0.365339 0.186124 0.756849 Mo\n0.634074 0.268487 0.176293 Mo\n0.365926 0.731513 0.823707 Mo\n0.147100 0.922115 0.514630 Mo\n0.634661 0.813876 0.243151 Mo\n0.135568 0.395687 0.230799 Mo\n0.152923 0.338823 0.672271 Mo\n0.122954 0.517647 0.358654 Mo\n0.346705 0.365544 0.447442 Mo\n0.859206 0.535173 0.201880 Mo\n0.638285 0.347012 0.520888 Mo\n0.145517 0.804472 0.386197 Mo\n0.647817 0.413175 0.077304 Mo\n0.879045 0.720166 0.893162 Mo\n0.361715 0.652988 0.479112 Mo\n0.140794 0.464827 0.798120 Mo\n0.622954 0.982353 0.141346 Mo\n0.847077 0.661177 0.327729 Mo\n0.379045 0.779834 0.606838 Mo\n0.351071 0.129042 0.199531 Mo\n0.865926 0.768487 0.676293 Mo\n0.851071 0.370958 0.300469 Mo\n0.635568 0.104313 0.269201 Mo\n0.352183 0.586825 0.922696 Mo\n0.141171 0.987599 0.075333 Mo\n0.377046 0.017647 0.858654 Mo\n0.134661 0.686124 0.256849 Mo\n0.364432 0.895687 0.730799 Mo\n0.362729 0.715044 0.045061 Mo\n0.640794 0.035173 0.701880 Mo\n0.623712 0.460747 0.855470 Mo\n0.620955 0.220166 0.393162 Mo\n0.358829 0.487599 0.575333 Mo\n0.645517 0.695528 0.113803 Mo\n0.137271 0.215044 0.545061 Mo\n0.652923 0.161177 0.827729 Mo\n0.138285 0.152988 0.979112 Mo\n0.637271 0.284956 0.954939 Mo\n0.354483 0.304472 0.886197 Mo\n0.647100 0.577885 0.985370 Mo\n0.120955 0.279834 0.106838 Mo\n0.854483 0.195528 0.613803 Mo\n0.653295 0.634456 0.552558 Mo\n0.852183 0.913175 0.577304 Mo\n0.352900 0.422115 0.014630 Mo\n0.861715 0.847012 0.020888 Mo\n0.846705 0.134456 0.052558 Mo\n0.134074 0.231513 0.323707 Mo\n0.147817 0.086825 0.422696 Mo\n0.876288 0.960747 0.355470 Mo\n0.123712 0.039253 0.644530 Mo\n0.148929 0.629042 0.699531 Mo\n0.877046 0.482353 0.641346 Mo\n0.153295 0.865544 0.947442 Mo\n0.858829 0.012401 0.924667 Mo\n0.648929 0.870958 0.800469 Mo\n0.852900 0.077885 0.485370 Mo\n0.347077 0.838823 0.172271 Mo\n0.359206 0.964827 0.298120 Mo\n0.641171 0.512401 0.424667 Mo\n0.376288 0.539253 0.144530 Mo\n0.862729 0.784956 0.454939 Mo\n0.721203 0.188887 0.543142 O\n0.241782 0.144925 0.055481 O\n0.250885 0.388944 0.305616 O\n0.491829 0.835580 0.102910 O\n0.987754 0.744347 0.741966 O\n0.505740 0.617471 0.617548 O\n0.254247 0.686697 0.120733 O\n0.508171 0.164420 0.897090 O\n0.001722 0.264228 0.037520 O\n0.252411 0.160527 0.832555 O\n0.243787 0.432850 0.090160 O\n0.256213 0.932850 0.590160 O\n0.494260 0.382529 0.382452 O\n0.745251 0.230042 0.326435 O\n0.487754 0.755653 0.758034 O\n0.229547 0.845144 0.243980 O\n0.747314 0.391700 0.226921 O\n0.512246 0.244347 0.241966 O\n0.756213 0.567150 0.909840 O\n0.245753 0.186697 0.620733 O\n0.775371 0.956560 0.280023 O\n0.729547 0.654856 0.256020 O\n0.745753 0.313303 0.879267 O\n0.291313 0.018412 0.938514 O\n0.005740 0.882529 0.882452 O\n0.247589 0.660527 0.332555 O\n0.501722 0.235772 0.462480 O\n0.001662 0.192851 0.681744 O\n0.221203 0.311113 0.956858 O\n0.503988 0.179639 0.688813 O\n0.995076 0.848214 0.093724 O\n0.215224 0.984040 0.156468 O\n0.496012 0.820361 0.311187 O\n0.284776 0.484040 0.656468 O\n0.275371 0.543440 0.219977 O\n0.991829 0.664420 0.397090 O\n0.252686 0.608300 0.773079 O\n0.717630 0.051047 0.623931 O\n0.022888 0.082804 0.349917 O\n0.760821 0.422740 0.002319 O\n0.760647 0.768930 0.606005 O\n0.282370 0.948953 0.376069 O\n0.986453 0.587582 0.840984 O\n0.477112 0.582804 0.849917 O\n0.286185 0.876149 0.021020 O\n0.217630 0.448953 0.876069 O\n0.743787 0.067150 0.409840 O\n0.239179 0.577260 -0.002319 O\n0.245251 0.269958 0.173565 O\n0.004924 0.151786 0.906276 O\n0.996012 0.679639 0.188813 O\n0.784776 0.015960 0.843532 O\n0.770453 0.154856 0.756020 O\n0.491441 0.709533 0.975454 O\n0.758218 0.855075 0.944519 O\n0.522888 0.417196 0.150083 O\n0.715224 0.515960 0.343532 O\n0.495076 0.651786 0.406276 O\n0.504924 0.348214 0.593724 O\n0.513547 0.087582 0.340984 O\n0.008559 0.209533 0.475454 O\n0.791313 0.481588 0.561486 O\n0.741782 0.355075 0.444519 O\n0.498338 0.692851 0.181744 O\n0.001718 0.632377 0.634038 O\n0.739179 0.922740 0.502319 O\n0.012246 0.255653 0.258034 O\n0.249115 0.888944 0.805616 O\n0.258218 0.644925 0.555481 O\n0.486453 0.912418 0.659016 O\n0.998282 0.367623 0.365962 O\n0.260647 0.731070 0.893995 O\n0.498282 0.132377 0.134038 O\n0.254749 0.769958 0.673565 O\n0.747589 0.839473 0.167445 O\n0.754247 0.813303 0.379267 O\n0.239353 0.231070 0.393995 O\n0.270453 0.345144 0.743980 O\n0.752411 0.339473 0.667445 O\n0.013547 0.412418 0.159016 O\n0.208687 0.518412 0.438514 O\n0.260821 0.077260 0.497681 O\n0.213815 0.376149 0.521020 O\n0.247314 0.108300 0.273079 O\n0.977112 0.917196 0.650083 O\n0.778797 0.688887 0.043142 O\n0.724629 0.456560 0.780023 O\n0.708687 0.981588 0.061486 O\n0.501718 0.867623 0.865962 O\n0.998278 0.735772 0.962480 O\n0.739353 0.268930 0.106005 O\n0.008171 0.335580 0.602910 O\n0.224629 0.043440 0.719977 O\n0.003988 0.320361 0.811187 O\n0.991441 0.790467 0.524546 O\n0.998338 0.807149 0.318256 O\n0.278797 0.811113 0.456858 O\n0.749115 0.611056 0.694384 O\n0.994260 0.117471 0.117548 O\n0.782370 0.551047 0.123931 O\n0.752686 0.891700 0.726921 O\n0.786185 0.623851 0.478980 O\n0.501662 0.307149 0.818256 O\n0.754749 0.730042 0.826435 O\n0.498278 0.764228 0.537520 O\n0.508559 0.290467 0.024546 O\n0.713815 0.123851 0.978980 O\n0.750885 0.111056 0.194384 O\n",
"nsites": 182,
"nelements": 3,
"elements": [
"Pr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Pr",
"density": 6.005302915055274,
"density_atomic": 0.07094823807301757,
"volume": 2565.250455024572,
"volume_molar": 8.488076552094519,
"formula_full": "Pr10 Mo64 O108",
"formula_reduced": "Pr5(Mo16O27)2",
"formula_anonymous": "A5B32C54",
"energy": -1606.93717948,
"energy_per_atom": -8.829325161978021,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.81317948,
"band_gap": 0.7964000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9906209,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.395000Z",
"spacegroup": 14
},
{
"id": "mp-700146",
"created_at": "2022-09-04T14:42:06.875389Z",
"structure_string": "Nd10 Mo64 O108\n1.0\n9.399517 0.000000 0.000000\n0.000000 10.976393 -2.053208\n0.000000 0.051412 24.847191\nNd Mo O\n10 64 108\ndirect\n0.511854 0.862956 0.403708 Nd\n0.955686 0.979784 0.183967 Nd\n0.455686 0.520216 0.316033 Nd\n0.988146 0.362956 0.903708 Nd\n0.544314 0.479784 0.683967 Nd\n0.488146 0.137044 0.596292 Nd\n0.044314 0.020216 0.816033 Nd\n0.500000 0.000000 0.000000 Nd\n0.011854 0.637044 0.096292 Nd\n0.000000 0.500000 0.500000 Nd\n0.861536 0.535462 0.201889 Mo\n0.134914 0.231113 0.323502 Mo\n0.623322 0.982585 0.141186 Mo\n0.360721 0.651995 0.479078 Mo\n0.138027 0.395465 0.230620 Mo\n0.147509 0.628457 0.699653 Mo\n0.123322 0.517415 0.358814 Mo\n0.645831 0.696444 0.113881 Mo\n0.876678 0.482585 0.641186 Mo\n0.377284 0.780016 0.606933 Mo\n0.652988 0.161563 0.828128 Mo\n0.347181 0.365080 0.447200 Mo\n0.857593 0.012299 0.924572 Mo\n0.149051 0.085958 0.422399 Mo\n0.852491 0.371543 0.300347 Mo\n0.637439 0.814343 0.242805 Mo\n0.877284 0.719984 0.893067 Mo\n0.877746 0.960404 0.355344 Mo\n0.354169 0.303556 0.886119 Mo\n0.138464 0.464538 0.798111 Mo\n0.622254 0.460404 0.855344 Mo\n0.350949 0.585958 0.922399 Mo\n0.865086 0.768887 0.676498 Mo\n0.634914 0.268887 0.176498 Mo\n0.647909 0.578598 0.985496 Mo\n0.622716 0.219984 0.393067 Mo\n0.861973 0.604535 0.769380 Mo\n0.377746 0.539596 0.144656 Mo\n0.639279 0.348005 0.520922 Mo\n0.860721 0.848005 0.020922 Mo\n0.862561 0.314343 0.742805 Mo\n0.852091 0.078598 0.485496 Mo\n0.862970 0.784990 0.455458 Mo\n0.652819 0.634920 0.552800 Mo\n0.142407 0.987701 0.075428 Mo\n0.642407 0.512299 0.424572 Mo\n0.361536 0.964538 0.298111 Mo\n0.347012 0.838437 0.171872 Mo\n0.352091 0.421402 0.014504 Mo\n0.854169 0.196444 0.613881 Mo\n0.850949 0.914042 0.577601 Mo\n0.847012 0.661563 0.328128 Mo\n0.147909 0.921402 0.514504 Mo\n0.365086 0.731113 0.823502 Mo\n0.362970 0.715010 0.044542 Mo\n0.122716 0.280016 0.106933 Mo\n0.361973 0.895465 0.730620 Mo\n0.152819 0.865080 0.947200 Mo\n0.139279 0.151995 0.979078 Mo\n0.122254 0.039596 0.644656 Mo\n0.637030 0.284990 0.955458 Mo\n0.638464 0.035462 0.701889 Mo\n0.357593 0.487701 0.575428 Mo\n0.145831 0.803556 0.386119 Mo\n0.649051 0.414042 0.077601 Mo\n0.352491 0.128457 0.199653 Mo\n0.638027 0.104535 0.269380 Mo\n0.376678 0.017415 0.858814 Mo\n0.137439 0.685657 0.257195 Mo\n0.137030 0.215010 0.544542 Mo\n0.847181 0.134920 0.052800 Mo\n0.152988 0.338437 0.671872 Mo\n0.362561 0.185657 0.757195 Mo\n0.647509 0.871543 0.800347 Mo\n0.253456 0.932181 0.590315 O\n0.250135 0.159945 0.832831 O\n0.004065 0.262733 0.037665 O\n0.495050 0.382820 0.382113 O\n-0.000634 0.678456 0.188782 O\n0.248068 0.888598 0.805830 O\n0.975600 0.917751 0.650428 O\n0.284927 0.947520 0.375972 O\n0.498889 0.132871 0.134258 O\n0.513305 0.243935 0.242225 O\n0.995935 0.737267 0.962335 O\n0.733464 0.655518 0.255539 O\n0.001111 0.632871 0.634258 O\n0.759270 0.769809 0.606529 O\n0.748068 0.611402 0.694170 O\n0.749865 0.840055 0.167169 O\n0.779074 0.689541 0.043322 O\n0.000634 0.321544 0.811218 O\n0.484197 0.912481 0.658990 O\n0.999071 0.806046 0.318396 O\n0.504950 0.617180 0.617887 O\n0.499366 0.821544 0.311218 O\n0.256875 0.644022 0.555155 O\n0.240730 0.230191 0.393471 O\n0.285029 0.484590 0.656791 O\n0.246544 0.432181 0.090315 O\n0.214971 0.984590 0.156791 O\n0.792506 0.483123 0.561425 O\n0.501111 0.867129 0.865742 O\n0.748795 0.391845 0.226784 O\n0.524400 0.417751 0.150428 O\n0.753777 0.813309 0.379566 O\n0.778362 0.956820 0.279561 O\n0.246223 0.186691 0.620434 O\n0.253777 0.686691 0.120434 O\n0.278362 0.543180 0.220439 O\n0.004950 0.882820 0.882113 O\n0.721638 0.456819 0.779561 O\n0.746223 0.313309 0.879566 O\n0.212815 0.376884 0.520441 O\n0.504065 0.237267 0.462335 O\n0.756875 0.855978 0.944845 O\n0.287185 0.876884 0.020441 O\n0.251205 0.608155 0.773216 O\n0.000929 0.193954 0.681604 O\n0.500634 0.178456 0.688782 O\n0.220926 0.310459 0.956678 O\n0.215073 0.447520 0.875972 O\n0.491650 0.708837 0.975011 O\n0.486695 0.756065 0.757775 O\n0.720926 0.189541 0.543322 O\n0.499071 0.693954 0.181604 O\n0.247854 0.270104 0.173292 O\n-0.004950 0.117180 0.117887 O\n0.005004 0.150793 0.905645 O\n0.007980 0.336087 0.602472 O\n0.013305 0.256065 0.257775 O\n0.986695 0.743935 0.742225 O\n0.279074 0.810459 0.456678 O\n0.015803 0.412481 0.158990 O\n0.221638 0.043180 0.720439 O\n0.249865 0.659945 0.332831 O\n0.766536 0.155518 0.755539 O\n0.715073 0.052480 0.624028 O\n-0.008350 0.791163 0.524989 O\n0.784927 0.552480 0.124028 O\n0.505004 0.349207 0.594355 O\n0.233464 0.844482 0.244461 O\n0.739070 0.923828 0.502302 O\n0.714971 0.515410 0.343209 O\n0.752146 0.729896 0.826708 O\n0.740730 0.269809 0.106529 O\n0.259270 0.730191 0.893471 O\n0.753456 0.567819 0.909685 O\n0.024400 0.082249 0.349572 O\n0.751932 0.111402 0.194170 O\n0.994996 0.849207 0.094355 O\n0.747854 0.229896 0.326708 O\n0.746544 0.067819 0.409685 O\n0.008350 0.208837 0.475011 O\n0.508350 0.291163 0.024989 O\n0.785029 0.015410 0.843209 O\n0.260930 0.076172 0.497698 O\n-0.001111 0.367129 0.365742 O\n0.475600 0.582249 0.849572 O\n0.248795 0.108155 0.273216 O\n0.992020 0.663913 0.397528 O\n0.515803 0.087519 0.341010 O\n0.292506 0.016877 0.938575 O\n0.207494 0.516877 0.438575 O\n0.243125 0.144022 0.055155 O\n0.760930 0.423828 0.002302 O\n0.750135 0.340055 0.667169 O\n0.495935 0.762733 0.537665 O\n0.984197 0.587519 0.841010 O\n0.492020 0.836087 0.102472 O\n0.239070 0.576172 0.997698 O\n0.500929 0.306046 0.818396 O\n0.743125 0.355978 0.444845 O\n0.751205 0.891845 0.726784 O\n0.494996 0.650793 0.405645 O\n0.266536 0.344482 0.744461 O\n0.712815 0.123116 0.979559 O\n0.507980 0.163913 0.897528 O\n0.707494 0.983123 0.061425 O\n0.251932 0.388598 0.305830 O\n0.252146 0.770104 0.673292 O\n0.787185 0.623116 0.479559 O\n",
"nsites": 182,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O",
"density": 6.028541682280601,
"density_atomic": 0.07096771875029659,
"volume": 2564.5462923836676,
"volume_molar": 8.48574657047833,
"formula_full": "Nd10 Mo64 O108",
"formula_reduced": "Nd5(Mo16O27)2",
"formula_anonymous": "A5B32C54",
"energy": -1606.4391789699998,
"energy_per_atom": -8.82658889543956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.31517897,
"band_gap": 0.7088000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9829539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.739000Z",
"spacegroup": 14
},
{
"id": "mp-1198193",
"created_at": "2022-09-04T14:42:10.209630Z",
"structure_string": "Nb10 H100 C24 N6 O42\n1.0\n11.168117 0.000000 0.000000\n0.602800 12.360875 0.000000\n4.973547 0.733537 12.564239\nNb H C N O\n10 100 24 6 42\ndirect\n0.644676 0.465409 0.017482 Nb\n0.355324 0.534591 0.982518 Nb\n0.521905 0.726789 0.046045 Nb\n0.478095 0.273211 0.953955 Nb\n0.648016 0.631273 0.802224 Nb\n0.351984 0.368727 0.197776 Nb\n0.520501 0.558501 0.261345 Nb\n0.479499 0.441499 0.738655 Nb\n0.763705 0.369649 0.774435 Nb\n0.236295 0.630351 0.225565 Nb\n0.986513 0.048633 0.312149 H\n0.013487 0.951367 0.687851 H\n0.903436 0.951161 0.388655 H\n0.096564 0.048839 0.611345 H\n0.710180 0.115626 0.253249 H\n0.289820 0.884374 0.746751 H\n0.777394 0.064113 0.332901 H\n0.222606 0.935887 0.667099 H\n0.716798 0.128540 0.066346 H\n0.283202 0.871460 0.933654 H\n0.653981 0.231028 0.126541 H\n0.346019 0.768972 0.873459 H\n0.601663 0.672458 0.574647 H\n0.398337 0.327542 0.425353 H\n0.610020 0.658248 0.457508 H\n0.389980 0.341752 0.542492 H\n0.174752 0.055935 0.157127 H\n0.825248 0.944065 0.842873 H\n0.172789 0.152618 0.228562 H\n0.827211 0.847382 0.771438 H\n0.342391 0.014802 0.031577 H\n0.657609 0.985198 0.968423 H\n0.299637 0.896934 0.089247 H\n0.700363 0.103066 0.910753 H\n0.941329 0.760573 0.385434 H\n0.058671 0.239427 0.614566 H\n0.787904 0.772742 0.447709 H\n0.212096 0.227258 0.552291 H\n0.319252 0.126020 0.382611 H\n0.680748 0.873980 0.617389 H\n0.327249 0.041380 0.494197 H\n0.672751 0.958620 0.505803 H\n0.472589 0.094087 0.395049 H\n0.527411 0.905913 0.604951 H\n0.398068 0.059131 0.207831 H\n0.601932 0.940869 0.792169 H\n0.550759 0.028352 0.218906 H\n0.449241 0.971648 0.781094 H\n0.467020 0.924121 0.186414 H\n0.532980 0.075879 0.813586 H\n0.210163 0.907794 0.453662 H\n0.789837 0.092206 0.546338 H\n0.206114 0.982744 0.336858 H\n0.793886 0.017256 0.663142 H\n0.273651 0.847342 0.325971 H\n0.726349 0.152658 0.674029 H\n0.566266 0.915098 0.364332 H\n0.433734 0.084902 0.635668 H\n0.424860 0.865095 0.468929 H\n0.575140 0.134905 0.531071 H\n0.477516 0.808487 0.340100 H\n0.522484 0.191513 0.659900 H\n0.665068 0.393022 0.402170 H\n0.334932 0.606978 0.597830 H\n0.728653 0.255863 0.395690 H\n0.271347 0.744137 0.604310 H\n0.696195 0.330127 0.514010 H\n0.303805 0.669873 0.485990 H\n0.951432 0.224033 0.393791 H\n0.048568 0.775967 0.606209 H\n0.047048 0.338673 0.388376 H\n0.952952 0.661327 0.611624 H\n0.913332 0.302798 0.508463 H\n0.086668 0.697202 0.491537 H\n0.822765 0.485014 0.507202 H\n0.177235 0.514986 0.492798 H\n0.958566 0.520460 0.387581 H\n0.041434 0.479540 0.612419 H\n0.795912 0.541598 0.391559 H\n0.204088 0.458402 0.608441 H\n0.844064 0.433083 0.236523 H\n0.155936 0.566917 0.763477 H\n0.007907 0.415812 0.232726 H\n0.992093 0.584188 0.767274 H\n0.913902 0.299818 0.238612 H\n0.086098 0.700182 0.761388 H\n0.029831 0.365162 0.851537 H\n0.970169 0.634838 0.148463 H\n0.199057 0.351365 0.831689 H\n0.800943 0.648635 0.168311 H\n0.137333 0.291043 0.743164 H\n0.862667 0.708957 0.256836 H\n0.287269 0.171921 0.862496 H\n0.712731 0.828079 0.137504 H\n0.180191 0.060050 0.912601 H\n0.819809 0.939950 0.087399 H\n0.218355 0.113340 0.777838 H\n0.781645 0.886660 0.222162 H\n0.955237 0.084884 0.944249 H\n0.044763 0.915116 0.055751 H\n0.891067 0.215609 0.921161 H\n0.108933 0.784391 0.078839 H\n0.991471 0.140550 0.810247 H\n0.008529 0.859450 0.189753 H\n0.148851 0.284937 0.006669 H\n0.851149 0.715063 0.993331 H\n0.977620 0.290517 0.034224 H\n0.022380 0.709483 0.965776 H\n0.055001 0.166713 0.059458 H\n0.944999 0.833287 0.940542 H\n0.376212 0.064859 0.409843 C\n0.623788 0.935141 0.590157 C\n0.456328 0.996227 0.231510 C\n0.543672 0.003773 0.768490 C\n0.260530 0.922211 0.367662 C\n0.739470 0.077789 0.632338 C\n0.470831 0.881778 0.382840 C\n0.529169 0.118222 0.617160 C\n0.727844 0.335426 0.426962 C\n0.272156 0.664574 0.573038 C\n0.950174 0.305343 0.421272 C\n0.049826 0.694657 0.578728 C\n0.860370 0.489861 0.419977 C\n0.139630 0.510139 0.580023 C\n0.910884 0.382540 0.263493 C\n0.089116 0.617460 0.736507 C\n0.116503 0.312872 0.824860 C\n0.883497 0.687128 0.175140 C\n0.202667 0.133312 0.859310 C\n0.797333 0.866688 0.140690 C\n0.973209 0.159049 0.892490 C\n0.026791 0.840951 0.107510 C\n0.066035 0.240388 0.007338 C\n0.933965 0.759612 0.992662 C\n0.390817 0.965919 0.347851 N\n0.609183 0.034081 0.652149 N\n0.862361 0.378045 0.382887 N\n0.137639 0.621955 0.617113 N\n0.089809 0.211035 0.895932 N\n0.910191 0.788965 0.104068 N\n0.537679 0.327814 0.076996 O\n0.462321 0.672186 0.923004 O\n0.912944 0.310100 0.692162 O\n0.087056 0.689900 0.307838 O\n0.716031 0.760502 0.750104 O\n0.283969 0.239498 0.249896 O\n0.581594 0.859197 0.996168 O\n0.418406 0.140803 0.003832 O\n0.581274 0.573614 0.364365 O\n0.418726 0.426386 0.635635 O\n0.789158 0.399233 0.918150 O\n0.210842 0.600767 0.081850 O\n0.676252 0.486735 0.141783 O\n0.323748 0.513265 0.858217 O\n0.791585 0.529821 0.744704 O\n0.208415 0.470179 0.255296 O\n0.341536 0.756173 0.134776 O\n0.658464 0.243827 0.865224 O\n0.343706 0.623656 0.313223 O\n0.656294 0.376344 0.686777 O\n0.556731 0.590338 0.712125 O\n0.443269 0.409662 0.287875 O\n0.577242 0.694497 0.165289 O\n0.422758 0.305503 0.834711 O\n0.674541 0.620106 0.952766 O\n0.325459 0.379894 0.047234 O\n0.448442 0.539831 0.100538 O\n0.551558 0.460169 0.899462 O\n0.904633 0.030708 0.372064 O\n0.095367 0.969292 0.627936 O\n0.692910 0.085044 0.326488 O\n0.307090 0.914956 0.673512 O\n0.718632 0.173055 0.123365 O\n0.281368 0.826945 0.876635 O\n0.630957 0.708238 0.502562 O\n0.369043 0.291762 0.497438 O\n0.116598 0.102911 0.211651 O\n0.883402 0.897089 0.788349 O\n0.272769 0.960468 0.052922 O\n0.727231 0.039532 0.947078 O\n0.869396 0.812725 0.415748 O\n0.130604 0.187275 0.584252 O\n",
"nsites": 182,
"nelements": 5,
"elements": [
"Nb",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Nb-O",
"density": 1.9857273983020798,
"density_atomic": 0.10493153577291979,
"volume": 1734.464273865795,
"volume_molar": 5.739114285940113,
"formula_full": "Nb10 H100 C24 N6 O42",
"formula_reduced": "Nb5H50C12(NO7)3",
"formula_anonymous": "A3B5C12D21E50",
"energy": -1103.90698831,
"energy_per_atom": -6.0654230126923085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1072.88698831,
"band_gap": 3.5747,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018577,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.224000Z",
"spacegroup": 2
},
{
"id": "mp-24830",
"created_at": "2022-09-04T14:44:41.869413Z",
"structure_string": "Si4 P12 H116 C40 Br4 N4\n1.0\n11.265736 0.000000 0.000000\n0.000000 11.959200 0.000000\n0.000000 3.067535 15.067900\nSi P H C Br N\n4 12 116 40 4 4\ndirect\n0.599738 0.748541 0.091744 Si\n0.900262 0.248541 0.091744 Si\n0.099738 0.751459 0.908256 Si\n0.400262 0.251459 0.908256 Si\n0.926487 0.339116 0.268203 P\n0.455566 0.726154 0.367768 P\n0.044434 0.226154 0.367768 P\n0.544434 0.273846 0.632232 P\n0.955566 0.773846 0.632232 P\n0.726063 0.757145 0.752811 P\n0.773937 0.257145 0.752811 P\n0.273937 0.242855 0.247189 P\n0.573513 0.839116 0.268203 P\n0.073513 0.660884 0.731797 P\n0.426487 0.160884 0.731797 P\n0.226063 0.742855 0.247189 P\n0.524759 0.591532 0.021378 H\n0.024759 0.908468 0.978622 H\n0.475241 0.408468 0.978622 H\n0.975241 0.091532 0.021378 H\n0.404280 0.659287 0.065044 H\n0.904280 0.840713 0.934956 H\n0.595720 0.340713 0.934956 H\n0.095720 0.159287 0.065044 H\n0.495464 0.560452 0.136824 H\n0.995464 0.939548 0.863176 H\n0.504536 0.439548 0.863176 H\n0.004536 0.060452 0.136824 H\n0.782172 0.642337 0.060984 H\n0.282172 0.857663 0.939016 H\n0.217828 0.357663 0.939016 H\n0.717828 0.142337 0.060984 H\n0.750033 0.617259 0.176322 H\n0.250033 0.882741 0.823678 H\n0.249967 0.382741 0.823678 H\n0.749967 0.117259 0.176322 H\n0.819212 0.747099 0.123650 H\n0.319212 0.752901 0.876350 H\n0.180788 0.252901 0.876350 H\n0.680788 0.247099 0.123650 H\n0.515075 0.895080 0.968725 H\n0.015075 0.604920 0.031275 H\n0.484925 0.104920 0.031275 H\n0.984925 0.395080 0.968725 H\n0.068380 0.172823 0.523841 H\n0.568380 0.327177 0.476159 H\n0.931620 0.827177 0.476159 H\n0.431620 0.672823 0.523841 H\n0.914963 0.198763 0.493763 H\n0.414963 0.301237 0.506237 H\n0.085037 0.801237 0.506237 H\n0.585037 0.698763 0.493763 H\n0.016015 0.317412 0.492768 H\n0.516015 0.182588 0.507232 H\n0.983985 0.682588 0.507232 H\n0.483985 0.817412 0.492768 H\n0.634325 0.821663 0.928897 H\n0.134325 0.678337 0.071103 H\n0.365675 0.178337 0.071103 H\n0.865675 0.321663 0.928897 H\n0.242893 0.204330 0.405518 H\n0.742893 0.295670 0.594482 H\n0.757107 0.795670 0.594482 H\n0.257107 0.704330 0.405518 H\n0.210767 0.352008 0.365297 H\n0.710767 0.147992 0.634703 H\n0.789233 0.647992 0.634703 H\n0.289233 0.852008 0.365297 H\n0.663881 0.928526 0.990984 H\n0.163881 0.571474 0.009016 H\n0.336119 0.071474 0.009016 H\n0.836119 0.428526 0.990984 H\n0.717173 0.363461 0.272025 H\n0.217173 0.136539 0.727975 H\n0.282827 0.636539 0.727975 H\n0.782827 0.863461 0.272025 H\n0.778460 0.349284 0.380901 H\n0.278460 0.150716 0.619099 H\n0.221540 0.650716 0.619099 H\n0.721540 0.849284 0.380901 H\n0.756942 0.224500 0.333091 H\n0.256942 0.275500 0.666909 H\n0.243058 0.775500 0.666909 H\n0.743058 0.724500 0.333091 H\n0.547352 0.990374 0.350295 H\n0.047352 0.509626 0.649705 H\n0.452648 0.009626 0.649705 H\n0.952648 0.490374 0.350295 H\n0.299512 0.378902 0.109164 H\n0.799512 0.121098 0.890836 H\n0.700488 0.621098 0.890836 H\n0.200488 0.878902 0.109164 H\n0.279556 0.454437 0.197188 H\n0.779556 0.045563 0.802812 H\n0.720444 0.545563 0.802812 H\n0.220444 0.954437 0.197188 H\n0.155115 0.389603 0.152894 H\n0.655115 0.110397 0.847106 H\n0.844885 0.610397 0.847106 H\n0.344885 0.889603 0.152894 H\n0.434837 0.994588 0.265649 H\n0.934837 0.505412 0.734351 H\n0.565163 0.005412 0.734351 H\n0.065163 0.494588 0.265649 H\n0.487579 0.259898 0.226141 H\n0.987579 0.240102 0.773859 H\n0.512421 0.740102 0.773859 H\n0.012421 0.759898 0.226141 H\n0.453079 0.197705 0.338152 H\n0.953079 0.302295 0.661848 H\n0.546921 0.802295 0.661848 H\n0.046921 0.697705 0.338152 H\n0.439895 0.348948 0.300066 H\n0.939895 0.151052 0.699934 H\n0.560105 0.651052 0.699934 H\n0.060105 0.848948 0.300066 H\n0.581907 0.041755 0.235600 H\n0.081907 0.458245 0.764400 H\n0.418093 0.958245 0.764400 H\n0.918093 0.541755 0.235600 H\n0.085354 0.028098 0.395719 H\n0.585354 0.471902 0.604281 H\n0.914646 0.971902 0.604281 H\n0.414646 0.528098 0.395719 H\n0.041815 0.079594 0.281794 H\n0.541815 0.420406 0.718206 H\n0.958185 0.920406 0.718206 H\n0.458185 0.579594 0.281794 H\n0.930530 0.056785 0.369144 H\n0.430530 0.443215 0.630856 H\n0.069470 0.943215 0.630856 H\n0.569470 0.556785 0.369144 H\n0.971042 0.479557 0.282096 C\n0.471042 0.020443 0.717904 C\n0.028958 0.520443 0.717904 C\n0.528958 0.979557 0.282096 C\n0.477411 0.582846 0.351154 C\n0.977411 0.917154 0.648846 C\n0.522589 0.417154 0.648846 C\n0.022589 0.082846 0.351154 C\n0.072005 0.765313 0.281789 C\n0.572005 0.734687 0.718211 C\n0.927995 0.234687 0.718211 C\n0.427995 0.265313 0.281789 C\n0.250365 0.880487 0.170411 C\n0.750365 0.619513 0.829589 C\n0.749635 0.119513 0.829589 C\n0.249635 0.380487 0.170411 C\n0.003851 0.129462 0.077577 C\n0.396455 0.141946 0.014706 C\n0.103545 0.641946 0.014706 C\n0.603545 0.858054 0.985294 C\n0.718917 0.815365 0.319300 C\n0.218917 0.684635 0.680700 C\n0.281083 0.184635 0.680700 C\n0.781083 0.315365 0.319300 C\n0.300716 0.765638 0.351182 C\n0.800716 0.734362 0.648818 C\n0.699284 0.234362 0.648818 C\n0.199284 0.265638 0.351182 C\n0.493645 0.730165 0.481065 C\n0.993645 0.769835 0.518935 C\n0.506355 0.269835 0.518935 C\n0.006355 0.230165 0.481065 C\n0.747835 0.183266 0.115201 C\n0.247835 0.316734 0.884799 C\n0.252165 0.816734 0.884799 C\n0.752165 0.683266 0.115201 C\n0.496149 0.629462 0.077577 C\n0.996149 0.870538 0.922423 C\n0.503851 0.370538 0.922423 C\n0.896455 0.358054 0.985294 C\n0.273452 0.986476 0.512383 Br\n0.773452 0.513524 0.487617 Br\n0.726548 0.013524 0.487617 Br\n0.226548 0.486476 0.512383 Br\n0.447765 0.186484 0.825005 N\n0.552235 0.813516 0.174995 N\n0.052235 0.686484 0.825005 N\n0.947765 0.313516 0.174995 N\n",
"nsites": 180,
"nelements": 6,
"elements": [
"Si",
"P",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-P-Si",
"density": 1.191790391891707,
"density_atomic": 0.08866619611568377,
"volume": 2030.0859615670443,
"volume_molar": 6.7919241196981615,
"formula_full": "Si4 P12 H116 C40 Br4 N4",
"formula_reduced": "SiP3H29C10BrN",
"formula_anonymous": "ABCD3E10F29",
"energy": -930.15465205,
"energy_per_atom": -5.167525844722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -926.57465205,
"band_gap": 4.0491,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000712,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.434000Z",
"spacegroup": 14
},
{
"id": "mp-1196732",
"created_at": "2022-09-04T14:48:10.292449Z",
"structure_string": "Rb12 H24 I36 O108\n1.0\n8.157613 0.000000 -3.124894\n-8.133358 0.000000 -10.488473\n0.000000 25.999036 0.000000\nRb H I O\n12 24 36 108\ndirect\n0.422490 0.751996 0.073993 Rb\n0.077510 0.748004 0.573993 Rb\n0.577510 0.248004 0.926007 Rb\n0.922490 0.251996 0.426007 Rb\n0.681506 0.429994 0.075240 Rb\n0.818494 0.070006 0.575240 Rb\n0.318494 0.570006 0.924760 Rb\n0.181506 0.929994 0.424760 Rb\n0.072250 0.098611 0.071663 Rb\n0.427750 0.401389 0.571663 Rb\n0.927750 0.901389 0.928337 Rb\n0.572250 0.598611 0.428337 Rb\n0.304515 0.340121 0.010345 H\n0.195485 0.159879 0.510345 H\n0.695485 0.659879 0.989655 H\n0.804515 0.840121 0.489655 H\n0.887607 0.280378 0.106942 H\n0.612393 0.219622 0.606942 H\n0.112393 0.719622 0.893058 H\n0.387607 0.780378 0.393058 H\n0.670556 0.016280 0.007023 H\n0.829444 0.483720 0.507023 H\n0.329444 0.983720 0.992977 H\n0.170556 0.516280 0.492977 H\n0.245178 0.944986 0.103829 H\n0.254822 0.555014 0.603829 H\n0.754822 0.055014 0.896171 H\n0.745178 0.444986 0.396171 H\n0.085671 0.623285 0.047142 H\n0.414329 0.876715 0.547142 H\n0.914329 0.376715 0.952858 H\n0.585671 0.123285 0.452858 H\n0.043539 0.688047 0.000965 H\n0.456461 0.811953 0.500965 H\n0.956461 0.311953 0.999035 H\n0.543539 0.188047 0.499035 H\n0.411404 0.229812 0.195104 I\n0.088596 0.270188 0.695104 I\n0.588596 0.770188 0.804896 I\n0.911404 0.729812 0.304896 I\n0.010017 0.050331 0.297531 I\n0.489983 0.449669 0.797531 I\n0.989983 0.949669 0.702469 I\n0.510017 0.550331 0.202469 I\n0.024108 0.578985 0.182524 I\n0.475892 0.921015 0.682524 I\n0.975892 0.421015 0.817476 I\n0.524108 0.078985 0.317476 I\n0.766994 0.904396 0.194821 I\n0.733006 0.595604 0.694821 I\n0.233006 0.095604 0.805179 I\n0.266994 0.404396 0.305179 I\n0.883969 0.770194 0.085614 I\n0.616031 0.729806 0.585614 I\n0.116031 0.229806 0.914386 I\n0.383969 0.270194 0.414386 I\n0.194506 0.422680 0.083181 I\n0.305494 0.077320 0.583181 I\n0.805494 0.577320 0.916819 I\n0.694506 0.922680 0.416819 I\n0.904842 0.232137 0.198737 I\n0.595158 0.267863 0.698737 I\n0.095158 0.767863 0.801263 I\n0.404842 0.732137 0.301263 I\n0.556557 0.092591 0.080627 I\n0.943443 0.407409 0.580627 I\n0.443443 0.907409 0.919373 I\n0.056557 0.592591 0.419373 I\n0.265067 0.896598 0.195387 I\n0.234933 0.603402 0.695387 I\n0.734933 0.103402 0.804613 I\n0.765067 0.396598 0.304613 I\n0.499388 0.363391 0.170558 O\n0.000612 0.136609 0.670558 O\n0.500612 0.636609 0.829442 O\n0.999388 0.863391 0.329442 O\n0.585517 0.201348 0.224972 O\n0.914483 0.298652 0.724972 O\n0.414483 0.798652 0.775028 O\n0.085517 0.701348 0.275028 O\n0.390423 0.162887 0.131807 O\n0.109577 0.337113 0.631807 O\n0.609577 0.837113 0.868193 O\n0.890423 0.662887 0.368193 O\n0.956731 0.065726 0.363668 O\n0.543269 0.434274 0.863668 O\n0.043269 0.934274 0.636332 O\n0.456731 0.565726 0.136332 O\n0.044582 0.187110 0.273049 O\n0.455418 0.312890 0.773049 O\n0.955418 0.812890 0.726951 O\n0.544582 0.687110 0.226951 O\n0.800197 0.997014 0.270704 O\n0.699803 0.502986 0.770704 O\n0.199803 0.002986 0.729296 O\n0.300197 0.497014 0.229296 O\n0.179592 0.694767 0.160939 O\n0.320408 0.805233 0.660939 O\n0.820408 0.305233 0.839061 O\n0.679592 0.194767 0.339061 O\n0.841811 0.612332 0.165333 O\n0.658189 0.887668 0.665333 O\n0.158189 0.387668 0.834667 O\n0.341811 0.112332 0.334667 O\n0.018688 0.495243 0.124004 O\n0.481312 0.004757 0.624004 O\n0.981312 0.504757 0.875996 O\n0.518688 0.995243 0.375996 O\n0.861091 0.029262 0.163658 O\n0.638909 0.470738 0.663658 O\n0.138909 0.970738 0.836342 O\n0.361091 0.529262 0.336342 O\n0.933481 0.856703 0.215223 O\n0.566519 0.643297 0.715223 O\n0.066519 0.143297 0.784777 O\n0.433481 0.356703 0.284777 O\n0.732757 0.824534 0.127672 O\n0.767243 0.675466 0.627672 O\n0.267243 0.175466 0.872328 O\n0.232757 0.324534 0.372328 O\n0.936004 0.874570 0.038971 O\n0.563996 0.625430 0.538971 O\n0.063996 0.125430 0.961029 O\n0.436004 0.374570 0.461029 O\n0.719499 0.675522 0.053237 O\n0.780501 0.824478 0.553237 O\n0.280501 0.324478 0.946763 O\n0.219499 0.175522 0.446763 O\n0.216925 0.526860 0.036324 O\n0.283075 0.973140 0.536324 O\n0.783075 0.473140 0.963676 O\n0.716925 0.026860 0.463676 O\n0.009957 0.325539 0.060528 O\n0.490043 0.174461 0.560528 O\n0.990043 0.674461 0.939472 O\n0.509957 0.825539 0.439472 O\n0.335374 0.353882 0.047852 O\n0.164626 0.146118 0.547852 O\n0.664626 0.646118 0.952148 O\n0.835374 0.853882 0.452148 O\n0.099025 0.260260 0.167762 O\n0.400975 0.239740 0.667762 O\n0.900975 0.739740 0.832238 O\n0.599025 0.760260 0.332238 O\n0.923154 0.361002 0.228182 O\n0.576846 0.138998 0.728182 O\n0.076846 0.638998 0.771818 O\n0.423154 0.861002 0.271818 O\n0.799969 0.250288 0.133568 O\n0.700031 0.249712 0.633568 O\n0.200031 0.749712 0.866432 O\n0.299969 0.750288 0.366432 O\n0.582127 0.201071 0.036928 O\n0.917873 0.298929 0.536928 O\n0.417873 0.798929 0.963072 O\n0.082127 0.701071 0.463072 O\n0.367019 0.002014 0.056968 O\n0.132981 0.497986 0.556968 O\n0.632981 0.997986 0.943032 O\n0.867019 0.502014 0.443032 O\n0.696928 0.024245 0.044949 O\n0.803072 0.475755 0.544949 O\n0.303072 0.975754 0.955051 O\n0.196928 0.524246 0.455051 O\n0.278822 0.022252 0.225838 O\n0.221178 0.477748 0.725838 O\n0.721178 0.977748 0.774162 O\n0.778822 0.522252 0.274162 O\n0.457770 0.920639 0.163232 O\n0.042230 0.579361 0.663232 O\n0.542230 0.079361 0.836768 O\n0.957770 0.420639 0.336768 O\n0.158532 0.915198 0.130619 O\n0.341468 0.584802 0.630619 O\n0.841468 0.084802 0.869381 O\n0.658532 0.415198 0.369381 O\n0.074398 0.693074 0.038424 O\n0.425602 0.806926 0.538424 O\n0.925602 0.306926 0.961576 O\n0.574398 0.193074 0.461576 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Rb",
"H",
"I",
"O"
],
"chemical_system": "H-I-O-Rb",
"density": 4.227935837549862,
"density_atomic": 0.062385422317900015,
"volume": 2885.2894364129884,
"volume_molar": 9.65312173301116,
"formula_full": "Rb12 H24 I36 O108",
"formula_reduced": "RbH2(IO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -875.6136153,
"energy_per_atom": -4.864520085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -801.4176153000001,
"band_gap": 3.2431,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.395000Z",
"spacegroup": 14
},
{
"id": "mp-1228096",
"created_at": "2022-09-04T14:48:20.195720Z",
"structure_string": "K48 Cu48 Sn84\n1.0\n-0.000015 17.795205 -0.000015\n0.000012 -0.000015 17.794433\n17.794433 -0.000015 0.000012\nK Cu Sn\n48 48 84\ndirect\n0.607147 0.182669 0.892885 K\n0.607149 0.317332 0.607113 K\n0.892851 0.182669 0.607116 K\n0.892850 0.317332 0.892885 K\n0.607149 0.607113 0.317332 K\n0.607147 0.892885 0.182669 K\n0.892851 0.607116 0.182669 K\n0.892850 0.892885 0.317332 K\n0.318317 0.604957 0.604957 K\n0.181678 0.604956 0.895047 K\n0.181678 0.895047 0.604956 K\n0.318325 0.895041 0.895041 K\n0.395205 0.818300 0.104988 K\n0.395204 0.681700 0.395009 K\n0.104795 0.818302 0.395013 K\n0.104792 0.681698 0.104988 K\n0.395204 0.395009 0.681700 K\n0.395205 0.104988 0.818300 K\n0.104795 0.395013 0.818302 K\n0.104792 0.104988 0.681698 K\n0.681760 0.395130 0.395130 K\n0.818243 0.395132 0.104866 K\n0.818243 0.104866 0.395132 K\n0.681756 0.104868 0.104868 K\n0.022372 0.750001 0.750001 K\n0.477623 0.749997 0.749997 K\n0.750001 0.024599 0.749997 K\n0.750001 0.475402 0.749999 K\n0.750001 0.749997 0.024599 K\n0.750001 0.749999 0.475402 K\n0.977437 0.249999 0.249999 K\n0.522572 0.249998 0.249998 K\n0.249999 0.977515 0.250002 K\n0.250001 0.522481 0.250001 K\n0.249999 0.250002 0.977515 K\n0.250001 0.250001 0.522481 K\n0.750000 0.250003 0.250003 K\n0.250002 0.750000 0.250003 K\n0.250002 0.250003 0.750000 K\n0.249995 0.750002 0.750002 K\n0.845091 0.845162 0.654838 K\n0.845091 0.654838 0.845162 K\n0.654910 0.845164 0.845164 K\n0.654908 0.654837 0.654837 K\n0.154881 0.154881 0.345124 K\n0.154881 0.345124 0.154881 K\n0.345116 0.154878 0.154878 K\n0.345122 0.345119 0.345119 K\n0.105216 0.506481 0.394865 Cu\n0.105216 0.993519 0.105136 Cu\n0.394781 0.506481 0.105135 Cu\n0.394785 0.993519 0.394862 Cu\n0.105216 0.105136 0.993519 Cu\n0.105216 0.394865 0.506481 Cu\n0.394781 0.105135 0.506481 Cu\n0.394785 0.394862 0.993519 Cu\n0.993602 0.105076 0.105076 Cu\n0.506395 0.105092 0.394908 Cu\n0.506395 0.394908 0.105092 Cu\n0.993604 0.394919 0.394919 Cu\n0.895130 0.493546 0.605084 Cu\n0.895129 0.006454 0.894918 Cu\n0.604872 0.493547 0.894918 Cu\n0.604871 0.006454 0.605084 Cu\n0.895129 0.894918 0.006454 Cu\n0.895130 0.605084 0.493546 Cu\n0.604872 0.894918 0.493547 Cu\n0.604871 0.605084 0.006454 Cu\n0.006740 0.894963 0.894963 Cu\n0.493249 0.894921 0.605079 Cu\n0.493249 0.605079 0.894921 Cu\n0.006743 0.605045 0.605045 Cu\n0.044032 0.635556 0.456058 Cu\n0.044032 0.864442 0.043942 Cu\n0.455972 0.635549 0.043941 Cu\n0.455969 0.864447 0.456061 Cu\n0.044032 0.043942 0.864442 Cu\n0.044032 0.456058 0.635556 Cu\n0.455972 0.043941 0.635549 Cu\n0.455969 0.456061 0.864447 Cu\n0.864497 0.043977 0.043977 Cu\n0.635505 0.043977 0.456021 Cu\n0.635505 0.456021 0.043977 Cu\n0.864495 0.456023 0.456023 Cu\n0.956179 0.364588 0.543790 Cu\n0.956180 0.135413 0.956210 Cu\n0.543820 0.364587 0.956210 Cu\n0.543824 0.135409 0.543793 Cu\n0.956180 0.956210 0.135413 Cu\n0.956179 0.543790 0.364588 Cu\n0.543820 0.956210 0.364587 Cu\n0.543824 0.543793 0.135409 Cu\n0.135407 0.956065 0.956065 Cu\n0.364592 0.956063 0.543934 Cu\n0.364592 0.543934 0.956063 Cu\n0.135409 0.543936 0.543936 Cu\n0.640424 0.640366 0.859634 Sn\n0.640424 0.859634 0.640366 Sn\n0.859577 0.640366 0.640366 Sn\n0.859577 0.859634 0.859634 Sn\n0.359486 0.359596 0.140404 Sn\n0.359486 0.140404 0.359596 Sn\n0.140515 0.359596 0.359596 Sn\n0.140515 0.140404 0.140404 Sn\n0.499906 0.499981 0.000019 Sn\n0.499906 0.000019 0.499981 Sn\n0.000095 0.499981 0.499981 Sn\n0.000095 0.000019 0.000019 Sn\n0.536488 0.740788 0.963418 Sn\n0.536488 0.759212 0.536582 Sn\n0.963512 0.740789 0.536583 Sn\n0.963512 0.759211 0.963418 Sn\n0.536488 0.536582 0.759212 Sn\n0.536488 0.963418 0.740788 Sn\n0.963512 0.536583 0.740789 Sn\n0.963512 0.963418 0.759211 Sn\n0.759546 0.536535 0.536535 Sn\n0.740453 0.536534 0.963464 Sn\n0.740453 0.963464 0.536534 Sn\n0.759549 0.963466 0.963466 Sn\n0.463241 0.258932 0.036652 Sn\n0.463242 0.241067 0.463346 Sn\n0.036759 0.258933 0.463346 Sn\n0.036759 0.241067 0.036654 Sn\n0.463242 0.463346 0.241067 Sn\n0.463241 0.036652 0.258932 Sn\n0.036759 0.463346 0.258933 Sn\n0.036759 0.036654 0.241067 Sn\n0.241097 0.463229 0.463229 Sn\n0.258903 0.463229 0.036772 Sn\n0.258903 0.036772 0.463229 Sn\n0.241094 0.036768 0.036768 Sn\n0.572688 0.129037 0.697993 Sn\n0.572689 0.370963 0.802007 Sn\n0.927312 0.129037 0.802008 Sn\n0.927312 0.370963 0.697993 Sn\n0.572689 0.802007 0.370963 Sn\n0.572688 0.697993 0.129037 Sn\n0.927312 0.802008 0.129037 Sn\n0.927312 0.697993 0.370963 Sn\n0.697762 0.572786 0.129081 Sn\n0.802238 0.572786 0.370919 Sn\n0.802238 0.927214 0.129081 Sn\n0.697763 0.927214 0.370919 Sn\n0.370918 0.572867 0.802009 Sn\n0.129082 0.572868 0.697991 Sn\n0.129083 0.927133 0.802009 Sn\n0.370918 0.927133 0.697991 Sn\n0.129082 0.697991 0.572868 Sn\n0.370918 0.802009 0.572867 Sn\n0.129083 0.802009 0.927133 Sn\n0.370918 0.697991 0.927133 Sn\n0.802238 0.370919 0.572786 Sn\n0.697762 0.129081 0.572786 Sn\n0.802238 0.129081 0.927214 Sn\n0.697763 0.370919 0.927214 Sn\n0.427142 0.871051 0.302300 Sn\n0.427142 0.628950 0.197700 Sn\n0.072859 0.871051 0.197700 Sn\n0.072859 0.628950 0.302300 Sn\n0.427142 0.197700 0.628950 Sn\n0.427142 0.302300 0.871051 Sn\n0.072859 0.197700 0.871051 Sn\n0.072859 0.302300 0.628950 Sn\n0.301990 0.427233 0.871047 Sn\n0.198010 0.427233 0.628953 Sn\n0.198011 0.072767 0.871047 Sn\n0.301990 0.072767 0.628953 Sn\n0.628870 0.427249 0.197742 Sn\n0.871130 0.427248 0.302258 Sn\n0.871130 0.072752 0.197742 Sn\n0.628870 0.072752 0.302259 Sn\n0.871130 0.302258 0.427248 Sn\n0.628870 0.197742 0.427249 Sn\n0.871130 0.197742 0.072752 Sn\n0.628870 0.302259 0.072752 Sn\n0.198010 0.628953 0.427233 Sn\n0.301990 0.871047 0.427233 Sn\n0.198011 0.871047 0.072767 Sn\n0.301990 0.628953 0.072767 Sn\n",
"nsites": 180,
"nelements": 3,
"elements": [
"K",
"Cu",
"Sn"
],
"chemical_system": "Cu-K-Sn",
"density": 4.390583838110194,
"density_atomic": 0.031944875596535506,
"volume": 5634.706557427365,
"volume_molar": 18.851664461179226,
"formula_full": "K48 Cu48 Sn84",
"formula_reduced": "K4Cu4Sn7",
"formula_anonymous": "A4B4C7",
"energy": -623.42379095,
"energy_per_atom": -3.4634655052777776,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -623.42379095,
"band_gap": 0.7216,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00047,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:45.985000Z",
"spacegroup": 111
},
{
"id": "mp-1257168",
"created_at": "2022-09-04T14:44:56.039542Z",
"structure_string": "Si60 O120\n1.0\n12.084896 -0.000004 0.000422\n-6.042842 10.465575 -0.000383\n-0.000020 0.000021 29.960619\nSi O\n60 120\ndirect\n0.682957 0.374292 0.032640 Si\n0.611186 0.323246 0.365969 Si\n0.662277 0.302490 0.699306 Si\n0.287960 0.625744 0.532636 Si\n0.359769 0.676795 0.865978 Si\n0.308654 0.697506 0.199306 Si\n0.359737 0.697497 0.300696 Si\n0.308699 0.625731 0.967362 Si\n0.287939 0.676824 0.634025 Si\n0.611187 0.302508 0.800696 Si\n0.662245 0.374319 0.467356 Si\n0.682960 0.323213 0.134027 Si\n0.513735 0.413341 0.967868 Si\n0.572128 0.114950 0.301202 Si\n0.870518 0.471745 0.634534 Si\n0.457207 0.586698 0.467865 Si\n0.398795 0.885061 0.801205 Si\n0.100382 0.528283 0.134538 Si\n0.398800 0.528287 0.365466 Si\n0.100401 0.586673 0.032131 Si\n0.457206 0.885064 0.698800 Si\n0.572150 0.471749 0.865467 Si\n0.870522 0.413344 0.532127 Si\n0.513735 0.114935 0.198797 Si\n0.283122 0.395748 0.850384 Si\n0.589706 0.901931 0.183711 Si\n0.083558 0.702378 0.517042 Si\n0.687820 0.604286 0.350379 Si\n0.381228 0.098069 0.683715 Si\n0.887355 0.297634 0.017046 Si\n0.381209 0.297682 0.482950 Si\n0.887378 0.604262 0.149622 Si\n0.687833 0.098106 0.816291 Si\n0.589739 0.702372 0.982956 Si\n0.083514 0.395778 0.649618 Si\n0.283081 0.901902 0.316286 Si\n0.233998 0.335427 0.952225 Si\n0.650048 0.913137 0.285555 Si\n0.072342 0.751497 0.618895 Si\n0.736942 0.664620 0.452224 Si\n0.320882 0.086875 0.785560 Si\n0.898551 0.248530 0.118895 Si\n0.320881 0.248552 0.381107 Si\n0.898590 0.664596 0.047778 Si\n0.736953 0.086894 0.714438 Si\n0.650072 0.751491 0.881113 Si\n0.072327 0.335427 0.547772 Si\n0.233983 0.913100 0.214434 Si\n0.955489 0.120584 0.967075 Si\n0.864880 0.849459 0.300402 Si\n0.136069 0.030011 0.633745 Si\n0.015452 0.879448 0.467077 Si\n0.106063 0.150588 0.800401 Si\n0.834894 0.970039 0.133748 Si\n0.106036 0.970043 0.366257 Si\n0.834908 0.879430 0.032931 Si\n0.015466 0.150616 0.699588 Si\n0.864898 0.029989 0.866257 Si\n0.136049 0.120611 0.532931 Si\n0.955488 0.849442 0.199587 Si\n0.912879 0.000000 -0.000000 O\n0.985453 0.927434 0.333335 O\n0.058156 0.072704 0.666668 O\n0.058077 0.000024 0.500007 O\n0.985477 0.072616 0.833328 O\n0.912847 0.927400 0.166668 O\n0.324214 0.577752 0.333531 O\n0.407693 0.760984 0.666871 O\n0.224498 0.661270 0.000210 O\n0.646732 0.422272 0.833529 O\n0.563209 0.239015 0.166872 O\n0.746437 0.338771 0.500201 O\n0.563201 0.338752 0.999802 O\n0.746440 0.422240 0.666462 O\n0.646717 0.239045 0.333123 O\n0.407728 0.661277 0.499803 O\n0.224470 0.577760 0.166463 O\n0.324222 0.760983 0.833132 O\n0.109006 0.214263 0.973299 O\n0.771221 0.909317 0.306613 O\n0.076156 0.876480 0.639968 O\n0.861923 0.785782 0.473296 O\n0.199710 0.090719 0.806612 O\n0.894746 0.123556 0.139971 O\n0.199718 0.123561 0.360033 O\n0.894766 0.785772 0.026719 O\n0.861935 0.090705 0.693366 O\n0.771237 0.876473 0.860037 O\n0.076170 0.214263 0.526719 O\n0.109005 0.909293 0.193363 O\n0.918204 0.067294 0.916666 O\n0.918197 0.865452 0.249997 O\n0.120068 0.067317 0.583338 O\n0.052747 0.932761 0.416669 O\n0.052761 0.134621 0.749996 O\n0.850902 0.932747 0.083337 O\n0.885813 0.203550 0.978188 O\n0.781894 0.696813 0.311513 O\n0.288713 0.099640 0.644853 O\n0.085102 0.796466 0.478184 O\n0.189058 0.303234 0.811517 O\n0.682240 0.900353 0.144853 O\n0.188995 0.900361 0.355145 O\n0.682262 0.796437 0.021822 O\n0.085096 0.303263 0.688480 O\n0.781922 0.099654 0.855148 O\n0.288684 0.203608 0.521816 O\n0.885800 0.696785 0.188481 O\n0.632948 0.323546 0.083316 O\n0.661733 0.323771 0.416662 O\n0.661945 0.352504 0.750018 O\n0.337958 0.676493 0.583315 O\n0.309223 0.676277 0.916673 O\n0.308989 0.647495 0.250017 O\n0.358430 0.329058 0.968989 O\n0.656274 0.043803 0.302402 O\n0.941432 0.627052 0.635587 O\n0.612508 0.670983 0.468987 O\n0.314637 0.956202 0.802407 O\n0.029456 0.372978 0.135587 O\n0.314516 0.372981 0.364346 O\n0.029260 0.670829 0.030929 O\n0.612508 0.955978 0.697749 O\n0.656431 0.627053 0.864348 O\n0.941649 0.329173 0.530926 O\n0.358433 0.044008 0.197746 O\n0.755185 0.301173 0.013185 O\n0.684499 0.468670 0.346577 O\n0.516785 0.230453 0.679977 O\n0.215741 0.698861 0.513180 O\n0.286464 0.531372 0.846585 O\n0.454150 0.769534 0.179973 O\n0.286617 0.769732 0.320148 O\n0.454115 0.699038 0.986757 O\n0.215905 0.531335 0.653356 O\n0.684311 0.230284 0.820153 O\n0.516832 0.301020 0.486748 O\n0.754985 0.468704 0.153362 O\n0.777282 0.529102 0.031831 O\n0.456395 0.262904 0.365095 O\n0.722507 0.207942 0.698355 O\n0.193634 0.470928 0.531828 O\n0.514566 0.737144 0.865101 O\n0.248432 0.792049 0.198356 O\n0.514554 0.791830 0.301501 O\n0.248358 0.470941 0.968237 O\n0.193404 0.737061 0.634978 O\n0.456377 0.208178 0.801504 O\n0.722596 0.529108 0.468230 O\n0.777498 0.262974 0.134978 O\n0.222612 0.326227 0.897976 O\n0.659348 0.911231 0.231303 O\n0.074810 0.763007 0.564646 O\n0.748334 0.673817 0.397972 O\n0.311589 0.088771 0.731304 O\n0.896096 0.237011 0.064649 O\n0.311682 0.237157 0.435357 O\n0.896681 0.673890 0.102029 O\n0.748468 0.089361 0.768687 O\n0.659264 0.762880 0.935362 O\n0.074227 0.326135 0.602026 O\n0.222460 0.910641 0.268685 O\n0.564446 0.556984 0.987665 O\n0.428398 0.022158 0.320958 O\n0.963532 0.421224 0.654391 O\n0.406479 0.443056 0.487662 O\n0.542514 0.977863 0.820960 O\n0.007361 0.578807 0.154398 O\n0.542437 0.578997 0.345667 O\n0.007606 0.442952 0.012375 O\n0.406681 0.978086 0.678942 O\n0.428509 0.421032 0.845670 O\n0.963316 0.557067 0.512372 O\n0.564251 0.021909 0.178937 O\n0.564343 0.421141 0.916668 O\n0.564521 0.157717 0.249979 O\n0.827744 0.420955 0.583348 O\n0.406599 0.578898 0.416666 O\n0.406401 0.842289 0.749983 O\n0.143165 0.579077 0.083353 O\n",
"nsites": 180,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5798092167162228,
"density_atomic": 0.04750242649226945,
"volume": 3789.2801124442185,
"volume_molar": 12.677543453448727,
"formula_full": "Si60 O120",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1503.2126388399995,
"energy_per_atom": -8.351181326888886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1420.77263884,
"band_gap": 5.5917,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.895000Z",
"spacegroup": 178
}
]
}