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=nelements&page=12168",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12166",
"results": [
{
"id": "mp-767613",
"created_at": "2022-09-04T14:44:18.760013Z",
"structure_string": "Rb4 V4 B4 P8 H4 O36\n1.0\n8.472076 0.000000 0.000000\n0.000000 9.538675 0.000000\n0.000000 2.112213 9.595188\nRb V B P H O\n4 4 4 8 4 36\ndirect\n0.398816 0.811279 0.561752 Rb\n0.101184 0.811279 0.061752 Rb\n0.898816 0.188721 0.938248 Rb\n0.601184 0.188721 0.438248 Rb\n0.652236 0.791643 0.935405 V\n0.847764 0.791643 0.435405 V\n0.152236 0.208357 0.564595 V\n0.347764 0.208357 0.064595 V\n0.057499 0.665870 0.695578 B\n0.442501 0.665870 0.195578 B\n0.557499 0.334130 0.804422 B\n0.942501 0.334130 0.304422 B\n0.935444 0.925378 0.709423 P\n0.564556 0.925378 0.209423 P\n0.739965 0.578441 0.718422 P\n0.760035 0.578441 0.218422 P\n0.239965 0.421559 0.781578 P\n0.260035 0.421559 0.281578 P\n0.435444 0.074622 0.790577 P\n0.064556 0.074622 0.290577 P\n0.084398 0.608448 0.502222 H\n0.415602 0.608448 0.002222 H\n0.584398 0.391552 0.997778 H\n0.915602 0.391552 0.497778 H\n0.513123 0.927419 0.804787 O\n0.844154 0.897013 0.848489 O\n0.833460 0.912682 0.583167 O\n0.986877 0.927419 0.304787 O\n0.655846 0.897013 0.348489 O\n0.073813 0.808576 0.727626 O\n0.666540 0.912682 0.083167 O\n0.426187 0.808576 0.227626 O\n0.630283 0.652683 0.803833 O\n0.050468 0.690193 0.539099 O\n0.719992 0.634119 0.561108 O\n0.917475 0.586714 0.762415 O\n0.203805 0.587712 0.745434 O\n0.869717 0.652683 0.303833 O\n0.449532 0.690193 0.039099 O\n0.780008 0.634119 0.061108 O\n0.582525 0.586714 0.262415 O\n0.296195 0.587712 0.245434 O\n0.703805 0.412288 0.754566 O\n0.417475 0.413286 0.737585 O\n0.219992 0.365881 0.938892 O\n0.550468 0.309807 0.960901 O\n0.130283 0.347317 0.696167 O\n0.796195 0.412288 0.254566 O\n0.082525 0.413286 0.237585 O\n0.280008 0.365881 0.438892 O\n0.949532 0.309807 0.460901 O\n0.369717 0.347317 0.196167 O\n0.573813 0.191424 0.772374 O\n0.333460 0.087318 0.916833 O\n0.926187 0.191424 0.272374 O\n0.344154 0.102987 0.651511 O\n0.013123 0.072581 0.695213 O\n0.166540 0.087318 0.416833 O\n0.155846 0.102987 0.151511 O\n0.486877 0.072581 0.195213 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Rb",
"V",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-O-P-Rb-V",
"density": 3.033820791917225,
"density_atomic": 0.07737842171283686,
"volume": 775.4099744069368,
"volume_molar": 7.7827133543109515,
"formula_full": "Rb4 V4 B4 P8 H4 O36",
"formula_reduced": "RbVBP2HO9",
"formula_anonymous": "ABCDE2F9",
"energy": -459.12457077,
"energy_per_atom": -7.6520761795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.59257077,
"band_gap": 1.7429,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0011259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.774000Z",
"spacegroup": 14
},
{
"id": "mp-1228335",
"created_at": "2022-09-04T14:44:17.936508Z",
"structure_string": "Ba4 Ti1 Al3 P4 O20 F4\n1.0\n5.263862 0.000000 0.000000\n-1.468385 6.911649 0.000000\n-0.052494 -0.068671 12.899654\nBa Ti Al P O F\n4 1 3 4 20 4\ndirect\n0.950395 0.813863 0.804718 Ba\n0.452546 0.313700 0.697250 Ba\n0.049605 0.186137 0.195282 Ba\n0.547454 0.686300 0.302750 Ba\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.428818 0.799495 0.615113 P\n0.930234 0.304310 0.889792 P\n0.571182 0.200505 0.384887 P\n0.069766 0.695690 0.110208 P\n0.735373 0.444812 0.887805 O\n0.232848 0.940866 0.617406 O\n0.264627 0.555188 0.112195 O\n0.767152 0.059134 0.382594 O\n0.571318 0.758724 0.956723 O\n0.068814 0.262027 0.544407 O\n0.428682 0.241276 0.043277 O\n0.931186 0.737973 0.455593 O\n0.698115 0.933518 0.594857 O\n0.207605 0.426831 0.912077 O\n0.301885 0.066482 0.405143 O\n0.792395 0.573169 0.087923 O\n0.848299 0.148136 0.975116 O\n0.350131 0.646215 0.528019 O\n0.151701 0.851864 0.024884 O\n0.649869 0.353785 0.471981 O\n0.431718 0.704339 0.721233 O\n0.932141 0.208359 0.782619 O\n0.568282 0.295661 0.278767 O\n0.067859 0.791641 0.217381 O\n0.893077 0.548313 0.631983 F\n0.394455 0.042764 0.868559 F\n0.106923 0.451687 0.368017 F\n0.605545 0.957236 0.131441 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Ba",
"Ti",
"Al",
"P",
"O",
"F"
],
"chemical_system": "Al-Ba-F-O-P-Ti",
"density": 4.238774706171495,
"density_atomic": 0.07670757779175695,
"volume": 469.31478005643123,
"volume_molar": 7.8507768506896385,
"formula_full": "Ba4 Ti1 Al3 P4 O20 F4",
"formula_reduced": "Ba4TiAl3P4(O5F)4",
"formula_anonymous": "AB3C4D4E4F20",
"energy": -269.75955337,
"energy_per_atom": -7.4933209269444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.17155337,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0011879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.959000Z",
"spacegroup": 2
},
{
"id": "mp-1182914",
"created_at": "2022-09-04T14:44:17.696423Z",
"structure_string": "Al2 H28 C8 N2 O2 F8\n1.0\n7.941274 0.000000 0.000000\n2.798446 8.574169 0.000000\n1.985161 3.056513 8.742881\nAl H C N O F\n2 28 8 2 2 8\ndirect\n0.369174 0.580604 0.602287 Al\n0.630826 0.419396 0.397713 Al\n0.510575 0.999777 0.215894 H\n0.709487 0.569598 0.989473 H\n0.340759 0.166759 0.431015 H\n0.439671 0.824284 0.774324 H\n0.098317 0.191145 0.400471 H\n0.727144 0.697579 0.242454 H\n0.793717 0.980460 0.820344 H\n0.960481 0.788091 0.842587 H\n0.887637 0.550515 0.836826 H\n0.290513 0.430402 0.010527 H\n0.659241 0.833241 0.568985 H\n0.665130 0.562813 0.812193 H\n0.520971 0.175407 0.044100 H\n0.112363 0.449485 0.163174 H\n0.489425 0.000223 0.784106 H\n0.206283 0.019540 0.179656 H\n0.039519 0.211909 0.157413 H\n0.560329 0.175716 0.225676 H\n0.272856 0.302421 0.757546 H\n0.677358 0.138203 0.456285 H\n0.901683 0.808855 0.599529 H\n0.479029 0.824593 0.955900 H\n0.216108 0.191527 0.006413 H\n0.823674 0.224581 0.730694 H\n0.322642 0.861797 0.543715 H\n0.334870 0.437187 0.187807 H\n0.783892 0.808473 0.993587 H\n0.176326 0.775419 0.269306 H\n0.254257 0.397669 0.134729 C\n0.180098 0.154457 0.130404 C\n0.241566 0.165266 0.367372 C\n0.745743 0.602331 0.865271 C\n0.514055 0.865534 0.831693 C\n0.819902 0.845543 0.869596 C\n0.485945 0.134466 0.168307 C\n0.758434 0.834734 0.632628 C\n0.709244 0.789051 0.798530 N\n0.290756 0.210949 0.201470 N\n0.574027 0.231989 0.440126 O\n0.425973 0.768011 0.559874 O\n0.800559 0.769639 0.234581 F\n0.199441 0.230361 0.765419 F\n0.140682 0.647977 0.649890 F\n0.393287 0.404008 0.768939 F\n0.859318 0.352023 0.350110 F\n0.606713 0.595992 0.231061 F\n0.630309 0.487187 0.551464 F\n0.369691 0.512813 0.448536 F\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Al",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "Al-C-F-H-N-O",
"density": 1.0886241110617991,
"density_atomic": 0.0839910899060013,
"volume": 595.3012403572515,
"volume_molar": 7.169975728067922,
"formula_full": "Al2 H28 C8 N2 O2 F8",
"formula_reduced": "AlH14C4NOF4",
"formula_anonymous": "ABCD4E4F14",
"energy": -258.18373623,
"energy_per_atom": -5.163674724600001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.39173623,
"band_gap": 0.0434999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9949097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.056000Z",
"spacegroup": 2
},
{
"id": "mp-733782",
"created_at": "2022-09-04T14:44:14.373447Z",
"structure_string": "K4 C12 Se4 S12 N12 O2\n1.0\n-8.863118 0.000000 0.000000\n-1.774654 -8.968748 0.000000\n-4.284345 -0.713802 12.643223\nK C Se S N O\n4 12 4 12 12 2\ndirect\n0.267825 0.059989 0.484428 K\n0.732175 0.940011 0.515572 K\n0.828240 0.410190 0.483642 K\n0.171760 0.589810 0.516358 K\n0.275767 0.566741 0.769532 C\n0.724233 0.433259 0.230468 C\n0.016322 0.271781 0.738643 C\n0.983678 0.728219 0.261357 C\n0.969586 0.882781 0.710614 C\n0.030414 0.117219 0.289386 C\n0.734796 0.608965 0.741025 C\n0.265204 0.391035 0.258975 C\n0.627000 0.225258 0.725187 C\n0.373000 0.774742 0.274813 C\n0.348653 0.945949 0.743942 C\n0.651347 0.054051 0.256058 C\n0.230246 0.256280 0.883748 Se\n0.769754 0.743720 0.116252 Se\n0.624135 0.894867 0.864580 Se\n0.375865 0.105133 0.135420 Se\n0.211695 0.512774 0.897582 S\n0.788305 0.487226 0.102418 S\n0.974067 0.262656 0.870595 S\n0.025933 0.737344 0.129405 S\n0.904445 0.871973 0.842639 S\n0.095555 0.128027 0.157361 S\n0.635096 0.629327 0.868304 S\n0.364904 0.370673 0.131696 S\n0.594599 0.214993 0.854049 S\n0.405401 0.785007 0.145951 S\n0.292890 0.928241 0.874648 S\n0.707110 0.071759 0.125352 S\n0.318188 0.603469 0.679189 N\n0.681812 0.396531 0.320811 N\n0.042286 0.278466 0.646526 N\n0.957714 0.721534 0.353474 N\n0.017961 0.887235 0.617663 N\n0.982039 0.112765 0.382337 N\n0.809459 0.596651 0.651285 N\n0.190541 0.403349 0.348715 N\n0.650284 0.226304 0.632964 N\n0.349716 0.773696 0.367036 N\n0.391165 0.962184 0.651070 N\n0.608835 0.037816 0.348930 N\n0.404347 0.318637 0.509931 O\n0.595652 0.681363 0.490069 O\n",
"nsites": 46,
"nelements": 6,
"elements": [
"K",
"C",
"Se",
"S",
"N",
"O"
],
"chemical_system": "C-K-N-O-S-Se",
"density": 1.9847042066316647,
"density_atomic": 0.045770080967445746,
"volume": 1005.0233477349053,
"volume_molar": 13.157374059013103,
"formula_full": "K4 C12 Se4 S12 N12 O2",
"formula_reduced": "K2C6Se2S6N6O",
"formula_anonymous": "AB2C2D6E6F6",
"energy": -290.84660025,
"energy_per_atom": -6.322752179347826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.10460025,
"band_gap": 0.2585,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0353749,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.726000Z",
"spacegroup": 2
},
{
"id": "mp-1191775",
"created_at": "2022-09-04T14:44:14.743217Z",
"structure_string": "B2 As2 H8 N2 O8 F2\n1.0\n4.108406 2.251637 0.000000\n-4.108406 2.251637 0.000000\n0.000000 0.019324 12.875274\nB As H N O F\n2 2 8 2 8 2\ndirect\n0.574371 0.254922 0.691518 B\n0.254922 0.574371 0.191518 B\n0.905035 0.939094 0.772732 As\n0.939094 0.905035 0.272732 As\n0.807667 0.282396 0.960755 H\n0.282396 0.807667 0.460755 H\n0.781903 0.622632 0.986771 H\n0.622632 0.781903 0.486771 H\n0.428652 0.250859 0.955340 H\n0.250859 0.428652 0.455340 H\n0.614992 0.292401 0.071109 H\n0.292401 0.614992 0.571109 H\n0.660245 0.362791 0.994521 N\n0.362791 0.660245 0.494521 N\n0.770617 0.513129 0.771376 O\n0.513129 0.770617 0.271376 O\n0.562271 0.942942 0.721451 O\n0.942942 0.562271 0.221451 O\n0.220539 0.165238 0.679969 O\n0.165238 0.220539 0.179969 O\n0.007771 0.068048 0.896354 O\n0.068048 0.007770 0.396354 O\n0.721719 0.370369 0.590833 F\n0.370369 0.721719 0.090833 F\n",
"nsites": 24,
"nelements": 6,
"elements": [
"B",
"As",
"H",
"N",
"O",
"F"
],
"chemical_system": "As-B-F-H-N-O",
"density": 2.603881258826516,
"density_atomic": 0.10075185120798069,
"volume": 238.2090225861669,
"volume_molar": 5.977201101316318,
"formula_full": "B2 As2 H8 N2 O8 F2",
"formula_reduced": "BAsH4NO4F",
"formula_anonymous": "ABCDE4F4",
"energy": -148.61005916,
"energy_per_atom": -6.192085798333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.46805916,
"band_gap": 4.3662,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003668,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.696000Z",
"spacegroup": 9
},
{
"id": "mp-1221041",
"created_at": "2022-09-04T14:44:17.662041Z",
"structure_string": "Na8 Zr3 Si16 Sn1 H16 O52\n1.0\n7.624821 0.000000 0.000000\n-0.008196 8.924647 0.000000\n-0.439316 -0.101894 16.972777\nNa Zr Si Sn H O\n8 3 16 1 16 52\ndirect\n0.394346 0.812061 0.604591 Na\n0.892733 0.811161 0.104300 Na\n0.604640 0.311951 0.895890 Na\n0.105146 0.311657 0.395489 Na\n0.107267 0.188839 0.895700 Na\n0.605654 0.187939 0.395409 Na\n0.894854 0.688343 0.604511 Na\n0.395360 0.688049 0.104110 Na\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.885172 0.342190 0.584533 Si\n0.386681 0.338918 0.082772 Si\n0.118358 0.844202 0.917346 Si\n0.613420 0.842576 0.415799 Si\n0.613319 0.661082 0.917228 Si\n0.114828 0.657810 0.415467 Si\n0.386580 0.157424 0.584201 Si\n0.881642 0.155798 0.082654 Si\n0.748105 0.059067 0.660850 Si\n0.247609 0.057210 0.157063 Si\n0.252196 0.560088 0.841017 Si\n0.751881 0.558741 0.340426 Si\n0.752391 0.942790 0.842937 Si\n0.251895 0.940933 0.339150 Si\n0.248119 0.441259 0.659574 Si\n0.747804 0.439912 0.158983 Si\n0.500000 0.000000 0.000000 Sn\n0.077851 0.899404 0.674859 H\n0.578523 0.898902 0.174254 H\n0.922476 0.399460 0.825570 H\n0.422242 0.399359 0.325446 H\n0.421477 0.101098 0.825746 H\n0.922149 0.100596 0.325141 H\n0.577758 0.600641 0.674554 H\n0.077524 0.600540 0.174430 H\n0.163092 0.802261 0.744350 H\n0.662820 0.802575 0.244461 H\n0.836599 0.302003 0.755795 H\n0.336716 0.301772 0.255545 H\n0.337180 0.197425 0.755539 H\n0.836908 0.197739 0.255650 H\n0.663284 0.698228 0.744455 H\n0.163401 0.697997 0.244205 H\n0.879799 0.957688 0.609695 O\n0.381448 0.955177 0.106926 O\n0.120041 0.458141 0.891000 O\n0.620539 0.457273 0.391122 O\n0.618552 0.044823 0.893074 O\n0.120201 0.042312 0.390305 O\n0.379461 0.542727 0.608878 O\n0.879959 0.541859 0.109000 O\n0.741318 0.465987 0.558052 O\n0.242506 0.462571 0.056283 O\n0.260730 0.971631 0.942429 O\n0.757852 0.966658 0.442419 O\n0.757494 0.537429 0.943717 O\n0.258682 0.534013 0.441948 O\n0.242148 0.033342 0.557581 O\n0.739270 0.028369 0.057571 O\n0.812345 0.236843 0.658431 O\n0.313318 0.234278 0.156563 O\n0.189013 0.738015 0.842695 O\n0.687257 0.736144 0.342089 O\n0.686682 0.765722 0.843437 O\n0.187655 0.763157 0.341569 O\n0.312743 0.263856 0.657911 O\n0.810987 0.261985 0.157305 O\n0.156510 0.814966 0.686643 O\n0.656642 0.814469 0.186745 O\n0.843148 0.315224 0.813587 O\n0.343292 0.314856 0.313259 O\n0.343358 0.185531 0.813255 O\n0.843490 0.185034 0.313357 O\n0.656708 0.685144 0.686741 O\n0.156852 0.684776 0.186413 O\n0.045523 0.446008 0.624673 O\n0.545753 0.443681 0.123449 O\n0.955900 0.946673 0.877570 O\n0.454028 0.945798 0.374942 O\n0.454247 0.556319 0.876551 O\n0.954477 0.553992 0.375327 O\n0.545972 0.054202 0.625058 O\n0.044100 0.053327 0.122430 O\n0.947594 0.232826 0.513635 O\n0.448761 0.230835 0.011014 O\n0.056359 0.733602 0.987248 O\n0.551935 0.733507 0.486412 O\n0.551239 0.769165 0.988986 O\n0.052406 0.767174 0.486365 O\n0.448065 0.266493 0.513588 O\n0.943641 0.266398 0.012752 O\n0.250484 0.500619 0.750296 O\n0.749516 0.499381 0.249704 O\n0.748794 0.002565 0.752130 O\n0.251206 0.997435 0.247870 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Na",
"Zr",
"Si",
"Sn",
"H",
"O"
],
"chemical_system": "H-Na-O-Si-Sn-Zr",
"density": 2.693955277526321,
"density_atomic": 0.08311848674844045,
"volume": 1154.9777162154753,
"volume_molar": 7.245248314284299,
"formula_full": "Na8 Zr3 Si16 Sn1 H16 O52",
"formula_reduced": "Na8Zr3Si16Sn(H4O13)4",
"formula_anonymous": "AB3C8D16E16F52",
"energy": -694.15438484,
"energy_per_atom": -7.230774842083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -658.43038484,
"band_gap": 4.433,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0393877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.285000Z",
"spacegroup": 2
},
{
"id": "mp-766175",
"created_at": "2022-09-04T14:44:13.100812Z",
"structure_string": "Rb2 In2 B2 P4 H2 O18\n1.0\n5.416695 0.000000 0.000000\n0.484671 8.439662 0.000000\n1.416942 0.311155 8.477431\nRb In B P H O\n2 2 2 4 2 18\ndirect\n0.278164 0.169636 0.382644 Rb\n0.721836 0.830364 0.617356 Rb\n0.274939 0.688971 0.300065 In\n0.725061 0.311029 0.699935 In\n0.108891 0.771352 0.941164 B\n0.891109 0.228648 0.058836 B\n0.192804 0.081203 0.808998 P\n0.218078 0.568651 0.692119 P\n0.781922 0.431349 0.307881 P\n0.807196 0.918797 0.191002 P\n0.412248 0.629382 0.983232 H\n0.587752 0.370618 0.016768 H\n0.025966 0.903031 0.285517 O\n0.078194 0.428221 0.652701 O\n0.045126 0.658539 0.830312 O\n0.274603 0.690499 0.044654 O\n0.128125 0.172594 0.966120 O\n0.265567 0.691105 0.551398 O\n0.249023 0.902302 0.851675 O\n0.529657 0.481898 0.250786 O\n0.437577 0.137398 0.713228 O\n0.562423 0.862602 0.286772 O\n0.470343 0.518102 0.749214 O\n0.750977 0.097698 0.148325 O\n0.734433 0.308895 0.448602 O\n0.871875 0.827406 0.033880 O\n0.725397 0.309501 0.955346 O\n0.954874 0.341461 0.169688 O\n0.921806 0.571779 0.347299 O\n0.974034 0.096969 0.714483 O\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Rb",
"In",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-In-O-P-Rb",
"density": 3.582451860165044,
"density_atomic": 0.07741008688188576,
"volume": 387.5463936085584,
"volume_molar": 7.779529777803678,
"formula_full": "Rb2 In2 B2 P4 H2 O18",
"formula_reduced": "RbInBP2HO9",
"formula_anonymous": "ABCDE2F9",
"energy": -213.9472015,
"energy_per_atom": -7.1315733833333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.5812015,
"band_gap": 3.8236,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006058,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.374000Z",
"spacegroup": 2
},
{
"id": "mp-772922",
"created_at": "2022-09-04T14:44:09.789097Z",
"structure_string": "Al12 P12 H36 C8 N4 O52\n1.0\n17.589293 0.000000 0.000000\n0.000000 8.782870 0.000000\n0.000000 5.655545 8.725831\nAl P H C N O\n12 12 36 8 4 52\ndirect\n0.203982 0.266906 0.798243 Al\n0.388763 0.474961 0.664553 Al\n0.330987 0.820052 0.190016 Al\n0.888763 0.525039 0.835447 Al\n0.703982 0.733094 0.701757 Al\n0.169013 0.820052 0.690016 Al\n0.830987 0.179948 0.309984 Al\n0.296018 0.266906 0.298243 Al\n0.111237 0.474961 0.164553 Al\n0.669013 0.179948 0.809984 Al\n0.611237 0.525039 0.335447 Al\n0.796018 0.733094 0.201757 Al\n0.570631 0.527427 0.631954 P\n0.070631 0.472573 0.868046 P\n0.837571 0.757292 0.494307 P\n0.288301 0.823778 0.472613 P\n0.788301 0.176222 0.027387 P\n0.337571 0.242708 0.005693 P\n0.662429 0.757292 0.994307 P\n0.211699 0.823778 0.972613 P\n0.711699 0.176222 0.527387 P\n0.162429 0.242708 0.505693 P\n0.929369 0.527427 0.131954 P\n0.429369 0.472573 0.368046 P\n0.059387 0.572996 0.479586 H\n0.122726 0.757102 0.366383 H\n0.049518 0.777943 0.477050 H\n0.974625 0.041750 0.081301 H\n0.073577 0.034409 0.129117 H\n0.501211 0.943993 0.260348 H\n0.001211 0.056007 0.239652 H\n0.573577 0.965591 0.370883 H\n0.440613 0.572996 0.979586 H\n0.474625 0.958250 0.418699 H\n0.549518 0.222057 0.022950 H\n0.377274 0.757102 0.866383 H\n0.622726 0.242898 0.133617 H\n0.450482 0.777943 0.977050 H\n0.525375 0.041750 0.581301 H\n0.559387 0.427004 0.020414 H\n0.426423 0.034409 0.629117 H\n0.998789 0.943993 0.760348 H\n0.498789 0.056007 0.739652 H\n0.926423 0.965591 0.870883 H\n0.025375 0.958250 0.918699 H\n0.950482 0.222057 0.522950 H\n0.877274 0.242898 0.633617 H\n0.940613 0.427004 0.520414 H\n0.977692 0.267366 0.782754 H\n0.712496 0.652715 0.406107 H\n0.955353 0.757427 0.316097 H\n0.477692 0.732634 0.717246 H\n0.787504 0.652715 0.906107 H\n0.544647 0.757427 0.816097 H\n0.455353 0.242573 0.183903 H\n0.212496 0.347285 0.093893 H\n0.522308 0.267366 0.282754 H\n0.044647 0.242573 0.683903 H\n0.287504 0.347285 0.593893 H\n0.022308 0.732634 0.217246 H\n0.064429 0.720523 0.409631 C\n0.015655 0.995605 0.174295 C\n0.515655 0.004395 0.325705 C\n0.435571 0.720523 0.909631 C\n0.564429 0.279477 0.090369 C\n0.484345 0.995605 0.674295 C\n0.984345 0.004395 0.825705 C\n0.935571 0.279477 0.590369 C\n0.011318 0.794460 0.277280 N\n0.488682 0.794460 0.777280 N\n0.511318 0.205540 0.222720 N\n0.988682 0.205540 0.722720 N\n0.588920 0.320684 0.732646 O\n0.290337 0.363061 0.680502 O\n0.716330 0.238817 0.925533 O\n0.253205 0.271709 0.957159 O\n0.584003 0.597663 0.462004 O\n0.856336 0.293178 0.931691 O\n0.121282 0.369664 0.820268 O\n0.391213 0.363924 0.869975 O\n0.849465 0.712439 0.371594 O\n0.988177 0.440180 0.839906 O\n0.488177 0.559820 0.660094 O\n0.272696 0.797183 0.338612 O\n0.806032 0.977714 0.088695 O\n0.891213 0.636076 0.630025 O\n0.621282 0.630336 0.679732 O\n0.356336 0.706822 0.568309 O\n0.753205 0.728291 0.542841 O\n0.363285 0.043406 0.072996 O\n0.216330 0.761183 0.574467 O\n0.790337 0.636939 0.819498 O\n0.088920 0.679316 0.767354 O\n0.915997 0.597663 0.962004 O\n0.863285 0.956594 0.427004 O\n0.650535 0.712439 0.871594 O\n0.306032 0.022286 0.411305 O\n0.772696 0.202817 0.161388 O\n0.227304 0.797183 0.838612 O\n0.693968 0.977714 0.588695 O\n0.349465 0.287561 0.128406 O\n0.136715 0.043406 0.572996 O\n0.084003 0.402337 0.037996 O\n0.911080 0.320684 0.232646 O\n0.209663 0.363061 0.180502 O\n0.783670 0.238817 0.425533 O\n0.636715 0.956594 0.927004 O\n0.246795 0.271709 0.457159 O\n0.643664 0.293178 0.431691 O\n0.378718 0.369664 0.320268 O\n0.108787 0.363924 0.369975 O\n0.193968 0.022286 0.911305 O\n0.727304 0.202817 0.661388 O\n0.511823 0.440180 0.339906 O\n0.011823 0.559820 0.160094 O\n0.150535 0.287561 0.628406 O\n0.608787 0.636076 0.130025 O\n0.878718 0.630336 0.179732 O\n0.143664 0.706822 0.068309 O\n0.415997 0.402337 0.537996 O\n0.746795 0.728291 0.042841 O\n0.283670 0.761183 0.074467 O\n0.709663 0.636939 0.319498 O\n0.411080 0.679316 0.267354 O\n",
"nsites": 124,
"nelements": 6,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-P",
"density": 2.113644202719748,
"density_atomic": 0.09198776134362699,
"volume": 1348.0054105979268,
"volume_molar": 6.5466760708567024,
"formula_full": "Al12 P12 H36 C8 N4 O52",
"formula_reduced": "Al3P3H9C2NO13",
"formula_anonymous": "AB2C3D3E9F13",
"energy": -845.7404832,
"energy_per_atom": -6.820487767741935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -808.5724832,
"band_gap": 5.1942,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0184211,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.056000Z",
"spacegroup": 14
},
{
"id": "mp-771022",
"created_at": "2022-09-04T14:44:09.595506Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n0.119184 -6.513914 5.161495\n8.708286 -0.108191 -5.046549\n-0.006131 6.560355 5.222405\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.287071 0.084046 0.557597 Na\n0.787305 0.084029 0.057424 Na\n0.255349 0.255473 0.253507 Na\n0.755113 0.255464 0.753502 Na\n0.206348 0.914130 0.949012 Na\n0.706193 0.914100 0.449153 Na\n0.021579 0.285822 0.488120 Li\n0.521381 0.285352 0.988628 Li\n0.487255 0.721622 0.012744 Li\n0.986985 0.721493 0.512810 Li\n0.255808 0.723910 0.235572 Li\n0.755810 0.724021 0.735849 Li\n0.694923 0.349907 0.440235 Fe\n0.809660 0.654453 0.058452 Fe\n0.195074 0.350043 0.940181 Fe\n0.309625 0.654613 0.558165 Fe\n0.435703 0.424071 0.688256 P\n0.935795 0.424034 0.188361 P\n0.063813 0.581956 0.807331 P\n0.563731 0.581890 0.307328 P\n0.010515 0.043418 0.761795 C\n0.510770 0.043578 0.261547 C\n0.486637 0.951996 0.746174 C\n0.986612 0.952015 0.246083 C\n0.059778 0.099500 0.337195 O\n0.559891 0.099446 0.837367 O\n0.153413 0.112204 0.907006 O\n0.653380 0.112193 0.406996 O\n0.949218 0.126315 0.695433 O\n0.449881 0.126613 0.195020 O\n0.525143 0.329474 0.581820 O\n0.025501 0.329689 0.082082 O\n0.356496 0.329877 0.788621 O\n0.856704 0.329946 0.288943 O\n0.280787 0.433318 0.552642 O\n0.780765 0.433123 0.052755 O\n0.938530 0.417421 0.668354 O\n0.438385 0.417383 0.168233 O\n0.571516 0.587579 0.821881 O\n0.071285 0.587641 0.321804 O\n0.210799 0.576874 0.957184 O\n0.710635 0.576837 0.457336 O\n0.152643 0.678859 0.714785 O\n0.652855 0.678833 0.215011 O\n0.956586 0.669195 0.893310 O\n0.456576 0.669335 0.393114 O\n0.552745 0.863841 0.797141 O\n0.052910 0.864031 0.297247 O\n0.344676 0.889754 0.601152 O\n0.844626 0.889646 0.101063 O\n0.432643 0.894885 0.184108 O\n0.932571 0.894750 0.684566 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.855709494709602,
"density_atomic": 0.08742611500936122,
"volume": 594.7879531697372,
"volume_molar": 6.888263031423933,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -370.05984878,
"energy_per_atom": -7.116535553461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.79984878,
"band_gap": 3.3693,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.473000Z",
"spacegroup": 1
},
{
"id": "mp-1249484",
"created_at": "2022-09-04T14:43:24.714532Z",
"structure_string": "K2 Mg6 Al2 Si6 O20 F4\n1.0\n14.146969 -1.407588 -0.608625\n2.853451 5.016419 -0.608625\n0.376691 0.662229 7.161643\nK Mg Al Si O F\n2 6 2 6 20 4\ndirect\n0.003837 0.479801 0.059419 K\n0.503837 0.512526 0.940581 K\n0.979681 0.174456 0.632620 Mg\n0.097349 0.599838 0.596855 Mg\n0.336874 0.445464 0.600565 Mg\n0.479681 0.866181 0.367380 Mg\n0.597349 0.205464 0.403145 Mg\n0.836874 0.880788 0.399435 Mg\n0.269145 0.428558 0.218581 Al\n0.769145 0.033151 0.781419 Al\n0.267903 0.922763 0.246287 Si\n0.170597 0.804261 0.928574 Si\n0.304651 0.946164 0.643228 Si\n0.670597 0.854547 0.071426 Si\n0.804651 0.444534 0.356772 Si\n0.767903 0.541432 0.753713 Si\n0.913608 0.445503 0.430762 O\n0.339454 0.086334 0.214660 O\n0.170011 0.009643 0.094192 O\n0.340130 0.624554 0.204031 O\n0.308475 0.188718 0.736982 O\n0.214676 0.510851 0.436528 O\n0.182775 0.545327 0.032533 O\n0.272367 0.758331 0.790516 O\n0.223119 0.994475 0.460623 O\n0.572894 0.973225 0.209487 O\n0.413608 0.727282 0.569238 O\n0.808475 0.194332 0.263018 O\n0.682775 0.089122 0.967467 O\n0.772367 0.696935 0.209484 O\n0.839454 0.234757 0.785340 O\n0.723119 0.559286 0.539377 O\n0.670011 0.650336 0.905808 O\n0.840130 0.695188 0.795969 O\n0.714676 0.059798 0.563472 O\n0.072894 0.880988 0.790513 O\n0.059015 0.359657 0.714899 F\n0.973440 0.869841 0.485359 F\n0.473440 0.183279 0.514641 F\n0.559015 0.522312 0.285101 F\n",
"nsites": 40,
"nelements": 6,
"elements": [
"K",
"Mg",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-F-K-Mg-O-Si",
"density": 2.5762423611335534,
"density_atomic": 0.07366069288239187,
"volume": 543.0304608166638,
"volume_molar": 8.175514680014034,
"formula_full": "K2 Mg6 Al2 Si6 O20 F4",
"formula_reduced": "KMg3AlSi3(O5F)2",
"formula_anonymous": "ABC2D3E3F10",
"energy": -284.09984947000004,
"energy_per_atom": -7.102496236750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.51184947,
"band_gap": 3.6185,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.353000Z",
"spacegroup": 4
},
{
"id": "mp-759828",
"created_at": "2022-09-04T14:43:35.863021Z",
"structure_string": "Li2 Mn2 V2 P4 H4 O20\n1.0\n5.244304 0.000000 0.000000\n-1.769565 7.135617 0.000000\n-1.639813 -2.809907 9.588546\nLi Mn V P H O\n2 2 2 4 4 20\ndirect\n0.353902 0.129233 0.278669 Li\n0.646098 0.870767 0.721331 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.748290 0.743450 0.249869 V\n0.251710 0.256550 0.750131 V\n0.617579 0.287582 0.062423 P\n0.887902 0.204569 0.436603 P\n0.112098 0.795431 0.563397 P\n0.382421 0.712418 0.937577 P\n0.150362 0.794938 0.141517 H\n0.328925 0.679033 0.346953 H\n0.671075 0.320967 0.653047 H\n0.849638 0.205062 0.858483 H\n0.801495 0.159145 0.088751 O\n0.359530 0.222936 0.111505 O\n0.436455 0.720047 0.095446 O\n0.776936 0.503583 0.149875 O\n0.154026 0.259946 0.393593 O\n0.032364 0.880611 0.163141 O\n0.707425 0.336077 0.408596 O\n0.481425 0.620634 0.344600 O\n0.289062 0.005100 0.654169 O\n0.065450 0.784540 0.404334 O\n0.934550 0.215460 0.595666 O\n0.710938 0.994900 0.345831 O\n0.518575 0.379366 0.655400 O\n0.292575 0.663923 0.591404 O\n0.967636 0.119389 0.836859 O\n0.845974 0.740054 0.606407 O\n0.223064 0.496417 0.850125 O\n0.563545 0.279953 0.904554 O\n0.640470 0.777064 0.888495 O\n0.198505 0.840855 0.911249 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.117098990619641,
"density_atomic": 0.09475601122105884,
"volume": 358.81628576239336,
"volume_molar": 6.355418176004461,
"formula_full": "Li2 Mn2 V2 P4 H4 O20",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -253.72381202,
"energy_per_atom": -7.462465059411764,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.24781202,
"band_gap": 0.4908999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.787000Z",
"spacegroup": 2
},
{
"id": "mp-770835",
"created_at": "2022-09-04T14:43:22.507470Z",
"structure_string": "Na3 Li3 Mn2 P2 C2 O14\n1.0\n5.105161 0.000000 0.000000\n-0.039487 6.635437 0.000000\n-0.049013 -0.115070 8.813588\nNa Li Mn P C O\n3 3 2 2 2 14\ndirect\n0.241146 0.256732 0.082813 Na\n0.753255 0.000791 0.254881 Na\n0.758500 0.747208 0.915663 Na\n0.766479 0.485632 0.268657 Li\n0.233805 0.512721 0.733347 Li\n0.232548 0.988193 0.732933 Li\n0.222011 0.746573 0.361587 Mn\n0.778475 0.249067 0.641131 Mn\n0.301020 0.253950 0.415269 P\n0.703221 0.744852 0.589113 P\n0.263520 0.747701 0.052027 C\n0.733469 0.257092 0.944861 C\n0.713987 0.271151 0.091446 O\n0.036227 0.749096 0.117787 O\n0.473426 0.743889 0.136264 O\n0.217391 0.061681 0.324805 O\n0.187965 0.432411 0.324039 O\n0.606870 0.269318 0.419198 O\n0.799360 0.734340 0.422403 O\n0.202312 0.251843 0.582417 O\n0.395318 0.747932 0.587570 O\n0.802275 0.563969 0.682940 O\n0.809847 0.934528 0.674751 O\n0.524322 0.248386 0.859000 O\n0.963037 0.251016 0.881012 O\n0.280213 0.749934 0.904087 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.834467266346609,
"density_atomic": 0.0870846538393773,
"volume": 298.5600660244401,
"volume_molar": 6.915272088131046,
"formula_full": "Na3 Li3 Mn2 P2 C2 O14",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -188.41284084,
"energy_per_atom": -7.246647724615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.45884084,
"band_gap": 3.3298999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0060704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.566000Z",
"spacegroup": 1
}
]
}