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=spacegroup&page=1710",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=1708",
"results": [
{
"id": "mp-1375686",
"created_at": "2022-09-04T14:42:56.985553Z",
"structure_string": "Ca4 V4 As4 O20\n1.0\n9.019960 0.000000 0.000000\n0.000000 6.011082 0.000000\n0.000000 0.022541 7.677569\nCa V As O\n4 4 4 20\ndirect\n0.918451 0.773884 0.847495 Ca\n0.418451 0.226116 0.152505 Ca\n0.082254 0.723349 0.354698 Ca\n0.582254 0.276651 0.645302 Ca\n0.248903 0.494533 0.757722 V\n0.748903 0.505467 0.242278 V\n0.753830 0.003453 0.257658 V\n0.253830 0.996547 0.742342 V\n0.059548 0.269110 0.107257 As\n0.559548 0.730890 0.892743 As\n0.940560 0.231301 0.607165 As\n0.440560 0.768699 0.392835 As\n0.176284 0.241513 0.925690 O\n0.676284 0.758487 0.074310 O\n0.824965 0.259796 0.424851 O\n0.324965 0.740204 0.575149 O\n0.176192 0.337221 0.272158 O\n0.676192 0.662779 0.727842 O\n0.820314 0.159430 0.769145 O\n0.320314 0.840570 0.230855 O\n0.966731 0.018826 0.132537 O\n0.466731 0.981174 0.867463 O\n0.031805 0.482084 0.634399 O\n0.531805 0.517916 0.365601 O\n0.941731 0.497048 0.089683 O\n0.441731 0.502952 0.910317 O\n0.059088 0.005345 0.591039 O\n0.559088 0.994655 0.408961 O\n0.166233 0.753026 0.868654 O\n0.666233 0.246974 0.131346 O\n0.833201 0.745503 0.374144 O\n0.333201 0.254497 0.625856 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ca",
"V",
"As",
"O"
],
"chemical_system": "As-Ca-O-V",
"density": 3.9242250892488006,
"density_atomic": 0.07687214260676693,
"volume": 416.27563529344235,
"volume_molar": 7.8339702209235424,
"formula_full": "Ca4 V4 As4 O20",
"formula_reduced": "CaVAsO5",
"formula_anonymous": "ABCD5",
"energy": -241.46142105,
"energy_per_atom": -7.5456694078125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.92142105,
"band_gap": 1.3450999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.99965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.816000Z",
"spacegroup": 4
},
{
"id": "mp-560292",
"created_at": "2022-09-04T14:42:57.532746Z",
"structure_string": "K2 Eu2 P8 O24\n1.0\n8.606023 0.000000 0.000000\n0.000000 7.379557 0.000000\n0.000000 0.257733 8.142485\nK Eu P O\n2 2 8 24\ndirect\n0.555099 0.726380 0.718760 K\n0.055099 0.273620 0.281240 K\n0.747554 0.235412 0.756755 Eu\n0.247554 0.764588 0.243245 Eu\n0.125260 0.435170 0.899803 P\n0.625260 0.564830 0.100197 P\n0.994630 0.622837 0.604166 P\n0.825319 0.896833 0.106092 P\n0.325319 0.103167 0.893908 P\n0.100366 0.001240 0.619059 P\n0.600366 0.998760 0.380941 P\n0.494630 0.377163 0.395834 P\n0.656903 0.439043 0.961911 O\n0.777843 0.686725 0.130581 O\n0.341615 0.461333 0.349671 O\n0.841615 0.538667 0.650329 O\n0.704450 0.008565 0.216904 O\n0.482805 0.682469 0.075562 O\n0.053924 0.611638 0.432411 O\n0.001177 0.169676 0.613872 O\n0.553924 0.388362 0.567589 O\n0.982805 0.317531 0.924438 O\n0.986670 0.832170 0.656065 O\n0.985576 0.914922 0.176411 O\n0.129774 0.546760 0.727989 O\n0.199916 0.970557 0.471093 O\n0.629774 0.453240 0.272011 O\n0.699916 0.029443 0.528906 O\n0.501177 0.830324 0.386128 O\n0.156903 0.560957 0.038089 O\n0.485576 0.085078 0.823589 O\n0.277843 0.313275 0.869419 O\n0.295121 0.037709 0.068447 O\n0.795121 0.962291 0.931553 O\n0.486670 0.167830 0.343935 O\n0.204450 0.991435 0.783096 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"Eu",
"P",
"O"
],
"chemical_system": "Eu-K-O-P",
"density": 3.255776514756552,
"density_atomic": 0.06961658887046093,
"volume": 517.1181263561621,
"volume_molar": 8.650439295734095,
"formula_full": "K2 Eu2 P8 O24",
"formula_reduced": "KEu(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -285.30128221,
"energy_per_atom": -7.925035616944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.81328221,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.196000Z",
"spacegroup": 4
},
{
"id": "mp-684816",
"created_at": "2022-09-04T14:42:57.957828Z",
"structure_string": "K4 Na2 Nb2 O4 F8\n1.0\n-6.078101 0.000000 0.000000\n-0.002586 6.083427 0.000000\n-0.008677 0.027963 -8.639446\nK Na Nb O F\n4 2 2 4 8\ndirect\n0.000679 0.497399 0.247411 K\n0.498069 0.995613 0.247799 K\n0.504732 0.001261 0.746335 K\n0.002563 0.500709 0.753836 K\n0.499843 0.504840 0.001545 Na\n0.000572 0.002530 0.498857 Na\n0.999821 0.003633 0.998909 Nb\n0.497770 0.502775 0.500071 Nb\n0.222380 0.223496 0.002130 O\n0.277794 0.725347 0.500019 O\n0.716463 0.278018 0.498110 O\n0.776956 0.782796 0.999840 O\n0.736666 0.737572 0.496736 F\n0.002216 0.006511 0.764055 F\n0.998463 0.001695 0.235176 F\n0.233699 0.764484 0.002174 F\n0.495199 0.504804 0.263403 F\n0.496469 0.501670 0.735135 F\n0.762917 0.240999 0.997179 F\n0.258819 0.268220 0.497809 F\n",
"nsites": 20,
"nelements": 5,
"elements": [
"K",
"Na",
"Nb",
"O",
"F"
],
"chemical_system": "F-K-Na-Nb-O",
"density": 3.1405548239459256,
"density_atomic": 0.06260771992444515,
"volume": 319.4494229167897,
"volume_molar": 9.618846952528385,
"formula_full": "K4 Na2 Nb2 O4 F8",
"formula_reduced": "K2NaNb(OF2)2",
"formula_anonymous": "ABC2D2E4",
"energy": -121.98987415000002,
"energy_per_atom": -6.099493707500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.54587415,
"band_gap": 2.3005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0054639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.707000Z",
"spacegroup": 4
},
{
"id": "mp-1101475",
"created_at": "2022-09-04T14:42:57.553307Z",
"structure_string": "Na2 Si2 P2 C2 O14\n1.0\n6.036563 0.000000 0.000000\n0.000000 5.008150 0.000000\n0.000000 0.486092 9.536461\nNa Si P C O\n2 2 2 2 14\ndirect\n0.555273 0.775209 0.807055 Na\n0.055273 0.224791 0.192945 Na\n0.235956 0.222035 0.649236 Si\n0.735956 0.777965 0.350764 Si\n0.741551 0.265143 0.557035 P\n0.241551 0.734857 0.442965 P\n0.251022 0.295964 0.881939 C\n0.751022 0.704036 0.118061 C\n0.761581 0.662524 0.992915 O\n0.243072 0.057993 0.823498 O\n0.250140 0.481862 0.774844 O\n0.942263 0.215996 0.653524 O\n0.540554 0.208935 0.653544 O\n0.242845 0.917631 0.566962 O\n0.737891 0.562691 0.502196 O\n0.237891 0.437309 0.497804 O\n0.742845 0.082369 0.433038 O\n0.040554 0.791065 0.346456 O\n0.442263 0.784004 0.346476 O\n0.750140 0.518138 0.225156 O\n0.743072 0.942007 0.176502 O\n0.261581 0.337476 0.007085 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Si",
"P",
"C",
"O"
],
"chemical_system": "C-Na-O-P-Si",
"density": 2.373608385866963,
"density_atomic": 0.07630770257632911,
"volume": 288.30641281584684,
"volume_molar": 7.891917272671354,
"formula_full": "Na2 Si2 P2 C2 O14",
"formula_reduced": "NaSiPCO7",
"formula_anonymous": "ABCDE7",
"energy": -166.854742,
"energy_per_atom": -7.584306454545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.236742,
"band_gap": 5.337000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.955000Z",
"spacegroup": 4
},
{
"id": "mp-1204637",
"created_at": "2022-09-04T14:42:57.566460Z",
"structure_string": "Ru2 N12 O24\n1.0\n13.924302 0.000000 0.000000\n0.000000 6.818910 0.000000\n0.000000 2.803249 6.504186\nRu N O\n2 12 24\ndirect\n0.664081 0.243117 0.253198 Ru\n0.164081 0.756883 0.746802 Ru\n0.764496 0.053697 0.448742 N\n0.264496 0.946303 0.551258 N\n0.578703 0.030946 0.539830 N\n0.078703 0.969054 0.460170 N\n0.762111 0.345387 0.104845 N\n0.262111 0.654613 0.895155 N\n0.451778 0.431028 0.661489 N\n0.951778 0.568972 0.338511 N\n0.694405 0.441932 0.568913 N\n0.194405 0.558068 0.431087 N\n0.697297 0.911754 0.080657 N\n0.197297 0.088246 0.919343 N\n0.501097 0.287835 0.794253 O\n0.001097 0.712165 0.205747 O\n0.421502 0.398360 0.509429 O\n0.921502 0.601640 0.490571 O\n0.433495 0.601769 0.680510 O\n0.933495 0.398231 0.319490 O\n0.685072 0.597713 0.613953 O\n0.185072 0.402287 0.386047 O\n0.656878 0.468896 0.383976 O\n0.156878 0.531104 0.616024 O\n0.732408 0.270087 0.676991 O\n0.232408 0.729913 0.323009 O\n0.627962 0.020798 0.134026 O\n0.127962 0.979202 0.865974 O\n0.668822 0.821897 0.971103 O\n0.168822 0.178103 0.028897 O\n0.780497 0.910934 0.142619 O\n0.280497 0.089066 0.857381 O\n0.823138 0.956396 0.558039 O\n0.323138 0.043604 0.441961 O\n0.556946 0.364314 0.137550 O\n0.056946 0.635686 0.862450 O\n0.456959 0.709233 0.105976 O\n0.956959 0.290767 0.894024 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ru",
"N",
"O"
],
"chemical_system": "N-O-Ru",
"density": 2.0279523010669256,
"density_atomic": 0.06153217293429528,
"volume": 617.5631086614934,
"volume_molar": 9.78697886458602,
"formula_full": "Ru2 N12 O24",
"formula_reduced": "Ru(NO2)6",
"formula_anonymous": "AB6C12",
"energy": -239.00298421,
"energy_per_atom": -6.289552216052631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.51498421,
"band_gap": 0.2387000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.700000Z",
"spacegroup": 4
},
{
"id": "mp-557082",
"created_at": "2022-09-04T14:42:59.060785Z",
"structure_string": "H24 O12\n1.0\n3.965586 0.000000 0.000000\n0.000000 8.192032 0.000000\n0.000000 0.134908 8.260544\nH O\n24 12\ndirect\n0.607781 0.301336 0.159532 H\n0.688861 0.530768 0.977742 H\n0.055873 0.970386 0.476069 H\n0.962871 0.527480 0.466918 H\n0.983067 0.824243 0.594801 H\n0.016495 0.096642 0.168469 H\n0.107781 0.698664 0.840468 H\n0.766547 0.673087 0.096118 H\n0.516495 0.903358 0.831531 H\n0.266547 0.326913 0.903882 H\n0.858102 0.155747 0.791424 H\n0.640849 0.800158 0.340901 H\n0.188861 0.469232 0.022258 H\n0.462871 0.472520 0.533082 H\n0.358102 0.844253 0.208576 H\n0.239345 0.593671 0.336923 H\n0.555873 0.029614 0.523931 H\n0.438298 0.023203 0.971777 H\n0.140849 0.199842 0.659099 H\n0.895751 0.344576 0.286602 H\n0.483067 0.175757 0.405199 H\n0.739345 0.406329 0.663077 H\n0.395751 0.655424 0.713398 H\n0.938298 0.976797 0.028223 H\n0.377272 0.111972 0.496173 O\n0.617857 0.996848 0.891040 O\n0.117857 0.003152 0.108960 O\n0.877272 0.888028 0.503827 O\n0.643222 0.505811 0.611891 O\n0.368845 0.389964 0.995354 O\n0.000816 0.246334 0.748264 O\n0.868845 0.610036 0.004646 O\n0.500816 0.753666 0.251736 O\n0.750042 0.254245 0.247802 O\n0.250042 0.745755 0.752198 O\n0.143222 0.494189 0.388109 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"H",
"O"
],
"chemical_system": "H-O",
"density": 1.3377153125981216,
"density_atomic": 0.1341512856651227,
"volume": 268.3537457096429,
"volume_molar": 4.489066750379766,
"formula_full": "H24 O12",
"formula_reduced": "H2O",
"formula_anonymous": "AB2",
"energy": -185.70266816,
"energy_per_atom": -5.158407448888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.45866816,
"band_gap": 5.6674,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.040000Z",
"spacegroup": 4
},
{
"id": "mp-1189942",
"created_at": "2022-09-04T14:42:59.146427Z",
"structure_string": "Li4 H4 Se2 O10\n1.0\n0.000000 -5.106908 0.000000\n-5.442458 0.000000 1.679802\n-0.055846 0.000000 -8.574411\nLi H Se O\n4 4 2 10\ndirect\n0.006340 0.688081 0.008446 Li\n0.506340 0.311919 0.991554 Li\n0.995567 0.449567 0.606372 Li\n0.495567 0.550433 0.393628 Li\n0.885348 0.053387 0.675401 H\n0.385348 0.946613 0.324599 H\n0.921448 0.005429 0.489130 H\n0.421448 0.994571 0.510870 H\n0.506198 0.716236 0.791700 Se\n0.006198 0.283764 0.208300 Se\n0.585141 0.008873 0.815697 O\n0.085141 0.991127 0.184303 O\n0.622888 0.549232 0.611560 O\n0.122888 0.450768 0.388440 O\n0.638512 0.614081 0.938444 O\n0.138512 0.385919 0.061556 O\n0.181376 0.675067 0.795065 O\n0.681376 0.324933 0.204935 O\n0.996942 0.097474 0.593998 O\n0.496942 0.902526 0.406002 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"H",
"Se",
"O"
],
"chemical_system": "H-Li-O-Se",
"density": 2.431796716704811,
"density_atomic": 0.08375300782433458,
"volume": 238.79739390313534,
"volume_molar": 7.1903575960292345,
"formula_full": "Li4 H4 Se2 O10",
"formula_reduced": "Li2H2SeO5",
"formula_anonymous": "AB2C2D5",
"energy": -110.93640536,
"energy_per_atom": -5.546820267999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.06640536,
"band_gap": 4.007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001092,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.708000Z",
"spacegroup": 4
},
{
"id": "mp-863755",
"created_at": "2022-09-04T14:42:59.221760Z",
"structure_string": "K2 Y2 Ge2 S8\n1.0\n6.711878 0.000000 0.000000\n0.000000 6.542131 0.000000\n0.000000 2.591534 8.309915\nK Y Ge S\n2 2 2 8\ndirect\n0.990871 0.733173 0.065379 K\n0.490871 0.266827 0.934621 K\n0.509110 0.228417 0.449097 Y\n0.009110 0.771583 0.550903 Y\n0.474144 0.774783 0.325483 Ge\n0.974144 0.225217 0.674517 Ge\n0.472139 0.569407 0.166304 S\n0.236327 0.025031 0.280636 S\n0.744915 0.982282 0.298570 S\n0.905495 0.434034 0.426912 S\n0.405495 0.565966 0.573088 S\n0.244915 0.017718 0.701430 S\n0.736327 0.974969 0.719364 S\n0.972139 0.430593 0.833696 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Y",
"Ge",
"S"
],
"chemical_system": "Ge-K-S-Y",
"density": 2.993564188900987,
"density_atomic": 0.03836791189202345,
"volume": 364.88824409833336,
"volume_molar": 15.695774054495734,
"formula_full": "K2 Y2 Ge2 S8",
"formula_reduced": "KYGeS4",
"formula_anonymous": "ABCD4",
"energy": -79.0065117,
"energy_per_atom": -5.643322264285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.9825117,
"band_gap": 2.4131,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004383,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.122000Z",
"spacegroup": 4
},
{
"id": "mp-766112",
"created_at": "2022-09-04T14:42:59.816575Z",
"structure_string": "Li8 Mn2 V6 P16 O56\n1.0\n8.408652 0.000000 0.000000\n0.000000 4.979700 0.000000\n0.000000 0.638782 26.775873\nLi Mn V P O\n8 2 6 16 56\ndirect\n0.362618 0.159681 0.329991 Li\n0.357674 0.158188 0.831945 Li\n0.860458 0.340408 0.418383 Li\n0.862315 0.337827 0.917073 Li\n0.362315 0.662173 0.082927 Li\n0.360458 0.659592 0.581617 Li\n0.857674 0.841812 0.168055 Li\n0.862618 0.840319 0.670009 Li\n0.000035 0.149226 0.816288 Mn\n0.500035 0.850774 0.183712 Mn\n0.999944 0.149031 0.318163 V\n0.499547 0.351424 0.432040 V\n0.497087 0.349664 0.931953 V\n0.997087 0.650336 0.068047 V\n0.999547 0.648576 0.567960 V\n0.499944 0.850969 0.681837 V\n0.179491 0.138761 0.129373 P\n0.783683 0.172455 0.021747 P\n0.181282 0.138781 0.630676 P\n0.784987 0.171005 0.521896 P\n0.281005 0.331588 0.228677 P\n0.679491 0.359787 0.119324 P\n0.289524 0.331666 0.727938 P\n0.680744 0.361105 0.619572 P\n0.180744 0.638895 0.380428 P\n0.789524 0.668334 0.272062 P\n0.179491 0.640213 0.880676 P\n0.781005 0.668412 0.771323 P\n0.284987 0.828995 0.478104 P\n0.681282 0.861219 0.369324 P\n0.283683 0.827545 0.978253 P\n0.679491 0.861239 0.870627 P\n0.843290 0.002941 0.373060 O\n0.541983 0.054563 0.379005 O\n0.682845 0.103646 0.151154 O\n0.839515 0.997575 0.876699 O\n0.537192 0.051982 0.880019 O\n0.427051 0.152936 0.231225 O\n0.676499 0.097170 0.650839 O\n0.326557 0.117756 0.462521 O\n0.155431 0.216975 0.187381 O\n0.435444 0.143853 0.727106 O\n0.697990 0.191927 0.471750 O\n0.330265 0.118334 0.963545 O\n0.653905 0.274802 0.061658 O\n0.155734 0.222033 0.688388 O\n0.695177 0.193311 0.971715 O\n0.188877 0.306643 0.278176 O\n0.930494 0.358876 0.021466 O\n0.653987 0.280137 0.561821 O\n0.830446 0.380821 0.289342 O\n0.208325 0.317722 0.778328 O\n0.169261 0.407744 0.098753 O\n0.931238 0.358050 0.521652 O\n0.817384 0.380626 0.785315 O\n0.176968 0.401160 0.598851 O\n0.041244 0.445869 0.370916 O\n0.841752 0.509275 0.121412 O\n0.342609 0.497198 0.376597 O\n0.039811 0.453802 0.871580 O\n0.539811 0.546198 0.128420 O\n0.842609 0.502802 0.623403 O\n0.341752 0.490725 0.878588 O\n0.541244 0.554131 0.629084 O\n0.676968 0.598840 0.401149 O\n0.317384 0.619374 0.214685 O\n0.431238 0.641950 0.478348 O\n0.669261 0.592256 0.901247 O\n0.708325 0.682278 0.221672 O\n0.330446 0.619179 0.710658 O\n0.153987 0.719863 0.438179 O\n0.430494 0.641124 0.978534 O\n0.688877 0.693357 0.721824 O\n0.195177 0.806689 0.028285 O\n0.655734 0.777967 0.311612 O\n0.153905 0.725198 0.938342 O\n0.830265 0.881666 0.036455 O\n0.197990 0.808073 0.528250 O\n0.935444 0.856147 0.272894 O\n0.655431 0.783025 0.812619 O\n0.826557 0.882244 0.537479 O\n0.176499 0.902830 0.349161 O\n0.927051 0.847064 0.768775 O\n0.037192 0.948018 0.119981 O\n0.339515 0.002425 0.123301 O\n0.182845 0.896354 0.848846 O\n0.041983 0.945437 0.620995 O\n0.343290 0.997059 0.626940 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.758642505943425,
"density_atomic": 0.07848912252249238,
"volume": 1121.1744656055,
"volume_molar": 7.672580054993294,
"formula_full": "Li8 Mn2 V6 P16 O56",
"formula_reduced": "Li4MnV3(P2O7)4",
"formula_anonymous": "AB3C4D8E28",
"energy": -688.26105893,
"energy_per_atom": -7.821148396931818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -636.25305893,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0331545,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.442000Z",
"spacegroup": 4
},
{
"id": "mp-626127",
"created_at": "2022-09-04T14:42:59.834019Z",
"structure_string": "H28 N4 O24\n1.0\n15.249413 0.000000 0.000000\n0.000000 3.594130 0.000000\n0.000000 0.018860 9.978517\nH N O\n28 4 24\ndirect\n0.711700 0.978905 0.562224 H\n0.277921 0.419343 0.905116 H\n0.777921 0.580657 0.094884 H\n0.211700 0.021095 0.437776 H\n0.942655 0.006112 0.847531 H\n0.442655 0.993888 0.152469 H\n0.680829 0.307088 0.472090 H\n0.562467 0.944311 0.540095 H\n0.403477 0.471931 0.958003 H\n0.326914 0.779382 0.000761 H\n0.903477 0.528069 0.041997 H\n0.826914 0.220618 0.999239 H\n0.062467 0.055689 0.459905 H\n0.180829 0.692912 0.527910 H\n0.989304 0.098133 0.562846 H\n0.034128 0.638490 0.083010 H\n0.033570 0.553687 0.928362 H\n0.534128 0.361510 0.916990 H\n0.533570 0.446313 0.071638 H\n0.489304 0.901867 0.437154 H\n0.933306 0.021317 0.344958 H\n0.857249 0.743680 0.312615 H\n0.116945 0.600142 0.290289 H\n0.150344 0.303317 0.187612 H\n0.650344 0.696683 0.812388 H\n0.616945 0.399858 0.709711 H\n0.357249 0.256320 0.687385 H\n0.433306 0.978683 0.655042 H\n0.843293 0.902441 0.729573 N\n0.169466 0.432076 0.769175 N\n0.669466 0.567924 0.230825 N\n0.343293 0.097559 0.270427 N\n0.830176 0.781462 0.617126 O\n0.201683 0.315800 0.883668 O\n0.701683 0.684200 0.116332 O\n0.330176 0.218538 0.382874 O\n0.791359 0.940071 0.822103 O\n0.220157 0.480273 0.672498 O\n0.720157 0.519727 0.327502 O\n0.291359 0.059929 0.177897 O\n0.930197 0.024628 0.749689 O\n0.088736 0.484844 0.763284 O\n0.588736 0.515156 0.236716 O\n0.430197 0.975372 0.250311 O\n0.667846 0.176849 0.557566 O\n0.337694 0.527482 0.968664 O\n0.837694 0.472518 0.031336 O\n0.167846 0.823151 0.442434 O\n0.007736 0.195392 0.476247 O\n0.997253 0.665580 0.999878 O\n0.497253 0.334420 0.000122 O\n0.507736 0.804608 0.523753 O\n0.889168 0.955678 0.275889 O\n0.106571 0.497209 0.200312 O\n0.606571 0.502791 0.799688 O\n0.389168 0.044322 0.724111 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.4216732820418252,
"density_atomic": 0.10239414344159717,
"volume": 546.9062791852043,
"volume_molar": 5.8813332067520685,
"formula_full": "H28 N4 O24",
"formula_reduced": "H7NO6",
"formula_anonymous": "AB6C7",
"energy": -307.09139967,
"energy_per_atom": -5.483774994107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.60339967,
"band_gap": 1.6933,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.513000Z",
"spacegroup": 4
},
{
"id": "mp-759667",
"created_at": "2022-09-04T14:43:00.390124Z",
"structure_string": "Li8 Sn4 B8 O24\n1.0\n8.981325 0.000000 0.000000\n0.000000 5.223646 0.000000\n0.000000 0.582218 10.469039\nLi Sn B O\n8 4 8 24\ndirect\n0.343210 0.053621 0.389951 Li\n0.028153 0.054887 0.848930 Li\n0.843210 0.946379 0.610049 Li\n0.528153 0.945113 0.151070 Li\n0.484176 0.578529 0.338353 Li\n0.458624 0.611934 0.932635 Li\n0.984176 0.421471 0.661647 Li\n0.958624 0.388066 0.067365 Li\n0.694532 0.116192 0.878034 Sn\n0.194532 0.883808 0.121966 Sn\n0.830181 0.595558 0.376408 Sn\n0.330181 0.404442 0.623592 Sn\n0.668745 0.078307 0.365793 B\n0.350808 0.104642 0.881642 B\n0.168745 0.921693 0.634207 B\n0.850808 0.895358 0.118358 B\n0.170962 0.580308 0.380136 B\n0.799458 0.573737 0.871503 B\n0.670962 0.419692 0.619864 B\n0.299458 0.426263 0.128497 B\n0.688894 0.178304 0.681001 O\n0.343055 0.175954 0.152933 O\n0.051004 0.070512 0.662189 O\n0.984212 0.024479 0.094981 O\n0.721559 0.012695 0.072439 O\n0.807823 0.976378 0.404323 O\n0.307823 0.023622 0.595677 O\n0.221559 0.987305 0.927561 O\n0.484212 0.975521 0.905019 O\n0.551004 0.929488 0.337811 O\n0.188894 0.821696 0.318999 O\n0.843055 0.824046 0.847067 O\n0.158119 0.651940 0.644075 O\n0.848604 0.653750 0.180459 O\n0.397880 0.632146 0.130315 O\n0.536410 0.537801 0.595410 O\n0.800957 0.550594 0.577678 O\n0.653062 0.504060 0.897762 O\n0.153062 0.495940 0.102238 O\n0.300957 0.449406 0.422322 O\n0.036410 0.462199 0.404590 O\n0.897880 0.367854 0.869685 O\n0.658119 0.348060 0.355925 O\n0.348604 0.346250 0.819541 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Sn",
"B",
"O"
],
"chemical_system": "B-Li-O-Sn",
"density": 3.3837126774053896,
"density_atomic": 0.08958425967086507,
"volume": 491.1577118754696,
"volume_molar": 6.722320173349094,
"formula_full": "Li8 Sn4 B8 O24",
"formula_reduced": "Li2Sn(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -314.17149038,
"energy_per_atom": -7.140261145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.68349038,
"band_gap": 3.2075000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.083000Z",
"spacegroup": 4
},
{
"id": "mp-1221895",
"created_at": "2022-09-04T14:43:01.095109Z",
"structure_string": "Mn2 Nb2 H16 O10 F10\n1.0\n10.689084 0.000000 0.000000\n0.000000 5.727942 0.000000\n0.000000 2.382088 7.327329\nMn Nb H O F\n2 2 16 10 10\ndirect\n0.500411 0.499173 0.251552 Mn\n0.000411 0.500827 0.748448 Mn\n0.502928 0.980083 0.770798 Nb\n0.002928 0.019917 0.229202 Nb\n0.636627 0.253663 0.048823 H\n0.136627 0.746337 0.951177 H\n0.363648 0.747448 0.451167 H\n0.863648 0.252552 0.548833 H\n0.350353 0.292234 0.031781 H\n0.850353 0.707766 0.968219 H\n0.649414 0.707843 0.468419 H\n0.149414 0.292157 0.531581 H\n0.721107 0.257353 0.215052 H\n0.221107 0.742647 0.784948 H\n0.278743 0.741750 0.285874 H\n0.778743 0.258250 0.714126 H\n0.272463 0.281940 0.206761 H\n0.772463 0.718060 0.793239 H\n0.727760 0.717601 0.294187 H\n0.227760 0.282399 0.705813 H\n0.633654 0.250748 0.176964 O\n0.133654 0.749252 0.823036 O\n0.366326 0.747873 0.323572 O\n0.866326 0.252127 0.676428 O\n0.338066 0.375218 0.124824 O\n0.838066 0.624782 0.875176 O\n0.661946 0.624343 0.375863 O\n0.161946 0.375657 0.624137 O\n0.533378 0.765597 0.989040 O\n0.033378 0.234403 0.010960 O\n0.358255 0.140062 0.853588 F\n0.858255 0.859938 0.146412 F\n0.641264 0.863308 0.644613 F\n0.141264 0.136692 0.355387 F\n0.618187 0.234917 0.807300 F\n0.118187 0.765083 0.192700 F\n0.381708 0.769903 0.690348 F\n0.881708 0.230097 0.309652 F\n0.465799 0.233868 0.511868 F\n0.965799 0.766132 0.488132 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Mn",
"Nb",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-Nb-O",
"density": 2.4495543392619696,
"density_atomic": 0.08916105479374409,
"volume": 448.6263659905307,
"volume_molar": 6.754227811605632,
"formula_full": "Mn2 Nb2 H16 O10 F10",
"formula_reduced": "MnNbH8(OF)5",
"formula_anonymous": "ABC5D5E8",
"energy": -243.0763953,
"energy_per_atom": -6.0769098825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.2503953,
"band_gap": 2.1845,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9983949,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.656000Z",
"spacegroup": 4
}
]
}