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{
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"results": [
{
"id": "mp-1236436",
"created_at": "2022-09-04T14:40:25.645055Z",
"structure_string": "K2 Ba1 Li1 Co1 N6 O12\n1.0\n6.823073 0.480047 -3.144920\n-2.210621 6.685867 -3.878353\n0.466199 -0.222165 7.269569\nK Ba Li Co N O\n2 1 1 1 6 12\ndirect\n0.365438 0.829821 0.619769 K\n0.722128 0.256570 0.469820 K\n0.463443 0.493556 0.982361 Ba\n0.949686 0.538107 0.173496 Li\n0.985168 0.997535 0.992518 Co\n0.195845 0.825445 0.016234 N\n0.774501 0.161413 0.964473 N\n0.164436 0.208342 0.395297 N\n0.852753 0.789469 0.602834 N\n0.164706 0.207580 0.005880 N\n0.808054 0.806531 0.014142 N\n0.669038 0.149119 0.773992 O\n0.790856 0.327923 0.156322 O\n0.224782 0.701956 0.834429 O\n0.281595 0.817456 0.196607 O\n0.316735 0.167261 0.970788 O\n0.676943 0.688082 0.493104 O\n0.822508 0.626521 0.955709 O\n0.667104 0.860621 0.070232 O\n0.940981 0.765575 0.474233 O\n0.340014 0.302119 0.481236 O\n0.107765 0.221176 0.545345 O\n0.153021 0.391757 0.086179 O\n",
"nsites": 23,
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"elements": [
"K",
"Ba",
"Li",
"Co",
"N",
"O"
],
"chemical_system": "Ba-Co-K-Li-N-O",
"density": 2.715669520289066,
"density_atomic": 0.06747838799126692,
"volume": 340.84987333984134,
"volume_molar": 8.924547457742154,
"formula_full": "K2 Ba1 Li1 Co1 N6 O12",
"formula_reduced": "K2BaLiCo(NO2)6",
"formula_anonymous": "ABCD2E6F12",
"energy": -150.4553131,
"energy_per_atom": -6.541535352173914,
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"updated_at": "2021-11-28T01:34:53.145000Z",
"spacegroup": 1
},
{
"id": "mp-1235990",
"created_at": "2022-09-04T14:39:23.851879Z",
"structure_string": "K1 Li1 Ni2 H3 Se2 O10\n1.0\n4.478581 3.227325 -1.959021\n4.478416 -3.226965 -1.958781\n0.165564 0.000304 -8.032258\nK Li Ni H Se O\n1 1 2 3 2 10\ndirect\n0.506013 0.506033 0.489258 K\n0.849688 0.849659 0.667636 Li\n0.012774 0.506226 0.984561 Ni\n0.506215 0.012764 0.984564 Ni\n0.595835 0.595722 0.867838 H\n0.263169 0.263183 0.273932 H\n0.428266 0.428320 0.120131 H\n0.931501 0.931483 0.243176 Se\n0.089345 0.089413 0.732549 Se\n0.808822 0.808792 0.460480 O\n0.208113 0.208158 0.508568 O\n0.253026 0.823548 0.198518 O\n0.823577 0.253013 0.198535 O\n0.756619 0.176213 0.751822 O\n0.176195 0.756662 0.751820 O\n0.683135 0.683106 0.896330 O\n0.322654 0.322655 0.136583 O\n0.825380 0.825373 0.120064 O\n0.247912 0.247918 0.844633 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"K",
"Li",
"Ni",
"H",
"Se",
"O"
],
"chemical_system": "H-K-Li-Ni-O-Se",
"density": 3.49571189558636,
"density_atomic": 0.08257875873148177,
"volume": 230.08338090648206,
"volume_molar": 7.292602665029111,
"formula_full": "K1 Li1 Ni2 H3 Se2 O10",
"formula_reduced": "KLiNi2H3(SeO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -106.64981757,
"energy_per_atom": -5.613148293157894,
"energy_above_hull": null,
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"energy_uncorrected": -94.69781757,
"band_gap": 0.1348000000000002,
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"is_magnetic": true,
"total_magnetization": 4.9914502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.263000Z",
"spacegroup": 8
},
{
"id": "mp-698522",
"created_at": "2022-09-04T14:40:21.361125Z",
"structure_string": "Sb6 P4 H12 C4 N2 O18\n1.0\n-6.984211 0.000000 0.000000\n-0.223051 -9.610802 0.000000\n1.337793 3.013372 9.769383\nSb P H C N O\n6 4 12 4 2 18\ndirect\n0.929941 0.751530 0.174266 Sb\n0.070059 0.248470 0.825734 Sb\n0.190083 0.053664 0.175317 Sb\n0.809917 0.946336 0.824683 Sb\n0.811906 0.700873 0.474026 Sb\n0.188094 0.299127 0.525974 Sb\n0.457266 0.723108 0.226451 P\n0.542734 0.276892 0.773549 P\n0.879933 0.330899 0.253886 P\n0.120067 0.669101 0.746114 P\n0.511086 0.535333 0.852899 H\n0.488914 0.464667 0.147101 H\n0.692353 0.473192 0.961567 H\n0.307647 0.526808 0.038433 H\n0.741617 0.485157 0.799139 H\n0.258383 0.514843 0.200861 H\n0.449418 0.727550 0.738416 H\n0.550582 0.272450 0.261584 H\n0.311514 0.885300 0.808075 H\n0.688486 0.114700 0.191925 H\n0.399377 0.771407 0.912778 H\n0.600623 0.228593 0.087222 H\n0.630333 0.460409 0.855662 C\n0.369667 0.539591 0.144338 C\n0.342695 0.772809 0.808556 C\n0.657305 0.227191 0.191444 C\n0.284519 0.939199 0.555939 N\n0.715481 0.060801 0.444061 N\n0.718198 0.177714 0.781996 O\n0.281802 0.822286 0.218004 O\n0.531138 0.731600 0.378218 O\n0.468862 0.268400 0.621782 O\n0.380536 0.238514 0.847726 O\n0.619464 0.761486 0.152274 O\n0.855849 0.489114 0.248775 O\n0.144151 0.510886 0.751225 O\n0.072822 0.669785 0.593384 O\n0.927178 0.330215 0.406616 O\n0.962585 0.749502 0.834839 O\n0.037415 0.250498 0.165161 O\n0.060789 0.043244 0.831747 O\n0.939211 0.956756 0.168253 O\n0.947889 0.804727 0.377318 O\n0.052111 0.195273 0.622682 O\n0.740747 0.862503 0.625648 O\n0.259253 0.137497 0.374352 O\n",
"nsites": 46,
"nelements": 6,
"elements": [
"Sb",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Sb",
"density": 3.11616455282948,
"density_atomic": 0.07014774493411442,
"volume": 655.7587851641567,
"volume_molar": 8.584938497532937,
"formula_full": "Sb6 P4 H12 C4 N2 O18",
"formula_reduced": "Sb3P2H6C2NO9",
"formula_anonymous": "AB2C2D3E6F9",
"energy": -279.37547691,
"energy_per_atom": -6.073379932826087,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -267.00947691,
"band_gap": 0.0346999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9998467,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.570000Z",
"spacegroup": 2
},
{
"id": "mp-1199579",
"created_at": "2022-09-04T14:40:25.650435Z",
"structure_string": "Bi4 H56 C16 S32 N20 O4\n1.0\n13.858593 0.000000 0.000000\n0.000000 8.538393 0.000000\n0.000000 1.725897 16.976645\nBi H C S N O\n4 56 16 32 20 4\ndirect\n0.741650 0.684789 0.353152 Bi\n0.241650 0.315211 0.146848 Bi\n0.258350 0.315211 0.646848 Bi\n0.758350 0.684789 0.853152 Bi\n0.453658 0.045403 0.424415 H\n0.953658 0.954597 0.075585 H\n0.546342 0.954597 0.575585 H\n0.046342 0.045403 0.924415 H\n0.436005 0.036562 0.322652 H\n0.936005 0.963438 0.177348 H\n0.563995 0.963438 0.677348 H\n0.063995 0.036562 0.822652 H\n0.961537 0.147020 0.441515 H\n0.461537 0.852980 0.058485 H\n0.038463 0.852980 0.558485 H\n0.538463 0.147020 0.941515 H\n0.906316 0.239090 0.356436 H\n0.406316 0.760910 0.143564 H\n0.093684 0.760910 0.643564 H\n0.593684 0.239090 0.856436 H\n0.960714 0.441448 0.147203 H\n0.460714 0.558552 0.352797 H\n0.039286 0.558552 0.852797 H\n0.539286 0.441448 0.647203 H\n0.857741 0.493562 0.088850 H\n0.357741 0.506438 0.411150 H\n0.142259 0.506438 0.911150 H\n0.642259 0.493562 0.588850 H\n0.725894 0.136459 0.526684 H\n0.225894 0.863541 0.973316 H\n0.274106 0.863541 0.473316 H\n0.774106 0.136459 0.026684 H\n0.647678 0.108488 0.449933 H\n0.147678 0.891512 0.050067 H\n0.352322 0.891512 0.550067 H\n0.852322 0.108488 0.949933 H\n0.651528 0.328812 0.142477 H\n0.151528 0.671188 0.357523 H\n0.348472 0.671188 0.857523 H\n0.848472 0.328812 0.642477 H\n0.639534 0.130693 0.152803 H\n0.139534 0.869307 0.347197 H\n0.360466 0.869307 0.847197 H\n0.860466 0.130693 0.652803 H\n0.662294 0.231417 0.233079 H\n0.162294 0.768583 0.266921 H\n0.337706 0.768583 0.766921 H\n0.837706 0.231417 0.733079 H\n0.553708 0.251404 0.189554 H\n0.053708 0.748596 0.310446 H\n0.446292 0.748596 0.810446 H\n0.946292 0.251404 0.689554 H\n0.723315 0.903188 0.126035 H\n0.223315 0.096812 0.373965 H\n0.276685 0.096812 0.873965 H\n0.776685 0.903188 0.626035 H\n0.656381 0.947386 0.053515 H\n0.156381 0.052614 0.446485 H\n0.343619 0.052614 0.946485 H\n0.843619 0.947386 0.553515 H\n0.540268 0.888289 0.371888 C\n0.040268 0.111711 0.128112 C\n0.459732 0.111711 0.628112 C\n0.959732 0.888289 0.871888 C\n0.880730 0.001632 0.378709 C\n0.380730 0.998368 0.121291 C\n0.119270 0.998368 0.621291 C\n0.619270 0.001632 0.878709 C\n0.852637 0.551848 0.202048 C\n0.352637 0.448152 0.297952 C\n0.147363 0.448152 0.797952 C\n0.647363 0.551848 0.702048 C\n0.703660 0.331345 0.446209 C\n0.203660 0.668655 0.053791 C\n0.296340 0.668655 0.553791 C\n0.796340 0.331345 0.946209 C\n0.599054 0.818827 0.457013 S\n0.099054 0.181173 0.042987 S\n0.400946 0.181173 0.542987 S\n0.900946 0.818827 0.957013 S\n0.567455 0.818151 0.283914 S\n0.067455 0.181849 0.216086 S\n0.432545 0.181849 0.716086 S\n0.932545 0.818151 0.783914 S\n0.901204 0.836795 0.443658 S\n0.401204 0.163205 0.056342 S\n0.098796 0.163205 0.556342 S\n0.598796 0.836795 0.943658 S\n0.812135 0.993243 0.295396 S\n0.312135 0.006757 0.204604 S\n0.187865 0.006757 0.704604 S\n0.687865 0.993243 0.795396 S\n0.910564 0.543623 0.291488 S\n0.410564 0.456377 0.208512 S\n0.089436 0.456377 0.708512 S\n0.589436 0.543623 0.791488 S\n0.739268 0.633862 0.189582 S\n0.239268 0.366138 0.310418 S\n0.260732 0.366138 0.810418 S\n0.760732 0.633862 0.689582 S\n0.647149 0.392308 0.358557 S\n0.147149 0.607692 0.141443 S\n0.352851 0.607692 0.641443 S\n0.852851 0.392308 0.858557 S\n0.777319 0.454467 0.492723 S\n0.277319 0.545533 0.007277 S\n0.222681 0.545533 0.507277 S\n0.722681 0.454467 0.992723 S\n0.472309 0.999393 0.373351 N\n0.972309 0.000607 0.126649 N\n0.527691 0.000607 0.626649 N\n0.027691 0.999393 0.873351 N\n0.918584 0.139442 0.393588 N\n0.418584 0.860558 0.106412 N\n0.081416 0.860558 0.606412 N\n0.581416 0.139442 0.893588 N\n0.894016 0.491717 0.141322 N\n0.394016 0.508283 0.358678 N\n0.105984 0.508283 0.858678 N\n0.605984 0.491717 0.641322 N\n0.688213 0.184537 0.478536 N\n0.188213 0.815463 0.021464 N\n0.311787 0.815463 0.521464 N\n0.811787 0.184537 0.978536 N\n0.626295 0.234731 0.179744 N\n0.126295 0.765269 0.320256 N\n0.373705 0.765269 0.820256 N\n0.873705 0.234731 0.679744 N\n0.692805 0.994233 0.095575 O\n0.192805 0.005767 0.404425 O\n0.307195 0.005767 0.904425 O\n0.807195 0.994233 0.595575 O\n",
"nsites": 132,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "Bi-C-H-N-O-S",
"density": 2.0291261518837347,
"density_atomic": 0.06570929128493021,
"volume": 2008.8483290379502,
"volume_molar": 9.16482379011919,
"formula_full": "Bi4 H56 C16 S32 N20 O4",
"formula_reduced": "BiH14C4S8N5O",
"formula_anonymous": "ABC4D5E8F14",
"energy": -731.23341664,
"energy_per_atom": -5.539647095757576,
"energy_above_hull": null,
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"energy_uncorrected": -705.16941664,
"band_gap": 2.8482000000000003,
"is_gap_direct": true,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:34:56.441000Z",
"spacegroup": 14
},
{
"id": "mp-772507",
"created_at": "2022-09-04T14:40:26.822835Z",
"structure_string": "Na6 Li6 Mn4 P4 C4 O28\n1.0\n6.772614 0.000000 0.000000\n-0.178396 8.772490 0.000000\n-0.036243 -0.165021 10.182383\nNa Li Mn P C O\n6 6 4 4 4 28\ndirect\n0.240480 0.917335 0.877224 Na\n0.501259 0.746165 0.623940 Na\n0.997835 0.746210 0.126374 Na\n0.501329 0.744433 0.124961 Na\n0.500814 0.253680 0.875327 Na\n0.499562 0.253803 0.375975 Na\n0.234725 0.915885 0.375320 Li\n0.024880 0.726539 0.612916 Li\n0.974909 0.273102 0.887806 Li\n0.983305 0.268317 0.383295 Li\n0.773798 0.087984 0.626552 Li\n0.763264 0.092373 0.127506 Li\n0.750371 0.638182 0.884424 Mn\n0.753845 0.641300 0.389769 Mn\n0.245486 0.353196 0.612165 Mn\n0.243833 0.357527 0.111431 Mn\n0.239159 0.584885 0.849857 P\n0.246469 0.591136 0.355122 P\n0.758863 0.405723 0.645238 P\n0.752173 0.403599 0.146117 P\n0.760881 0.955239 0.865738 C\n0.760573 0.955780 0.367062 C\n0.238817 0.043441 0.626717 C\n0.246286 0.059839 0.142960 C\n0.222557 0.898756 0.647461 O\n0.255334 0.914793 0.164928 O\n0.753781 0.916958 0.989193 O\n0.752226 0.915882 0.489401 O\n0.751582 0.850365 0.773827 O\n0.754286 0.851060 0.274022 O\n0.064922 0.681666 0.900038 O\n0.432611 0.672354 0.890183 O\n0.073700 0.695120 0.400179 O\n0.438912 0.678809 0.396276 O\n0.228362 0.573117 0.696498 O\n0.770831 0.570892 0.590454 O\n0.241797 0.572638 0.202402 O\n0.746801 0.564539 0.085177 O\n0.231815 0.420238 0.905010 O\n0.775171 0.419904 0.798323 O\n0.231164 0.429113 0.413808 O\n0.774897 0.424592 0.298441 O\n0.563233 0.320620 0.608202 O\n0.926628 0.303121 0.591893 O\n0.562404 0.307673 0.114253 O\n0.924794 0.306669 0.091944 O\n0.246049 0.139636 0.726041 O\n0.234042 0.154730 0.241362 O\n0.248570 0.094511 0.507358 O\n0.248930 0.112031 0.023818 O\n0.776618 0.097027 0.832052 O\n0.775065 0.097513 0.333662 O\n",
"nsites": 52,
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"elements": [
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"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7977217896631306,
"density_atomic": 0.0859557054986656,
"volume": 604.9627502715019,
"volume_molar": 7.006097762868679,
"formula_full": "Na6 Li6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -377.19769897,
"energy_per_atom": -7.25380190326923,
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"energy_uncorrected": -351.28969897,
"band_gap": 3.487,
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"updated_at": "2021-11-28T01:35:00.333000Z",
"spacegroup": 1
},
{
"id": "mp-867682",
"created_at": "2022-09-04T14:40:33.070384Z",
"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n4.424348 5.312308 0.051949\n-5.884107 5.293871 -0.013372\n-2.063204 -2.792536 6.462034\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.747328 0.821055 0.180224 Li\n0.247350 0.321033 0.180267 Li\n0.496816 0.499666 0.993835 V\n0.997062 0.999768 0.994103 V\n0.002555 0.498246 0.502510 Cr\n0.502753 0.998109 0.502589 Cr\n0.275556 0.841792 0.756008 P\n0.775647 0.341751 0.756092 P\n0.724299 0.162531 0.243698 P\n0.224284 0.662510 0.243689 P\n0.195494 0.932953 0.907291 O\n0.695448 0.432875 0.907260 O\n0.588104 0.235485 0.597412 O\n0.087919 0.735640 0.597232 O\n0.342114 0.982917 0.664509 O\n0.842062 0.482885 0.664520 O\n0.518133 0.276898 0.125325 O\n0.018154 0.776910 0.125306 O\n0.478763 0.732477 0.901964 O\n0.978960 0.232618 0.902082 O\n0.665479 0.013094 0.336111 O\n0.165346 0.513111 0.336055 O\n0.420933 0.763606 0.395382 O\n0.920898 0.263635 0.395370 O\n0.789036 0.063971 0.086352 O\n0.288887 0.563889 0.086331 O\n0.233957 0.090944 0.260050 F\n0.733852 0.591004 0.259906 F\n0.767320 0.911980 0.738449 F\n0.267027 0.412048 0.737965 F\n",
"nsites": 30,
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"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.1625919341803783,
"density_atomic": 0.08456728082402815,
"volume": 354.74712805801937,
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"id": "mp-1199154",
"created_at": "2022-09-04T14:40:25.802369Z",
"structure_string": "P2 H24 C6 N12 O10 F2\n1.0\n6.815973 -0.013378 -0.207433\n-1.350057 8.125601 -1.616836\n-0.155015 -0.027598 10.285346\nP H C N O F\n2 24 6 12 10 2\ndirect\n0.460624 0.873056 0.269852 P\n0.591414 0.870951 0.706205 P\n0.386533 0.826247 0.472865 H\n0.687724 0.468377 0.968100 H\n0.615050 0.252845 0.937807 H\n0.199280 0.460073 0.995753 H\n0.009547 0.589639 0.002043 H\n0.846617 0.093075 0.918650 H\n0.317269 0.970874 0.929084 H\n0.060927 0.909495 0.946727 H\n0.995889 0.561416 0.327660 H\n0.799184 0.680622 0.314283 H\n0.469611 0.548871 0.327628 H\n0.420229 0.336377 0.304514 H\n0.657696 0.188990 0.304718 H\n0.134539 0.077151 0.294907 H\n0.872638 0.005516 0.278328 H\n0.052069 0.181018 0.627822 H\n0.249787 0.059327 0.624187 H\n0.571433 0.189647 0.628422 H\n0.631232 0.401847 0.649499 H\n0.395947 0.555939 0.664452 H\n0.178330 0.735388 0.655790 H\n0.919913 0.670538 0.665987 H\n0.742147 0.771511 0.069981 H\n0.723586 0.747841 0.912526 H\n0.916405 0.343171 0.968675 C\n0.161983 0.158263 0.952519 C\n0.717477 0.437449 0.316227 C\n0.971821 0.259538 0.308045 C\n0.330721 0.305466 0.637924 C\n0.080299 0.486605 0.652997 C\n0.724320 0.354039 0.961338 N\n0.054581 0.477947 0.993911 N\n0.966030 0.189459 0.952412 N\n0.177211 0.998032 0.937441 N\n0.849022 0.574702 0.326325 N\n0.522724 0.440410 0.313095 N\n0.774369 0.287356 0.308634 N\n0.992008 0.100614 0.292450 N\n0.198405 0.168323 0.625755 N\n0.524457 0.299683 0.638106 N\n0.276493 0.456947 0.650495 N\n0.062163 0.646222 0.666684 N\n0.361920 0.771585 0.371691 O\n0.438373 0.051703 0.299908 O\n0.665485 0.833321 0.240165 O\n0.406812 0.890134 0.621085 O\n0.616679 0.692446 0.699571 O\n0.616103 0.976742 0.845553 O\n0.309513 0.270290 0.963556 O\n0.115899 0.374988 0.321087 O\n0.934898 0.373295 0.645672 O\n0.799108 0.722786 0.987593 O\n0.317500 0.783879 0.139731 F\n0.776820 0.947625 0.629695 F\n",
"nsites": 56,
"nelements": 6,
"elements": [
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-P",
"density": 1.5303341666378392,
"density_atomic": 0.09843902548250034,
"volume": 568.8800729742617,
"volume_molar": 6.1176354910894215,
"formula_full": "P2 H24 C6 N12 O10 F2",
"formula_reduced": "PH12C3N6O5F",
"formula_anonymous": "ABC3D5E6F12",
"energy": -357.92377201,
"energy_per_atom": -6.3914959287499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.79777201,
"band_gap": 4.6516,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007249,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.667000Z",
"spacegroup": 1
}
]
}