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=-is_gap_direct&page=28",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=26",
"results": [
{
"id": "mp-1190234",
"created_at": "2022-09-04T14:39:07.232963Z",
"structure_string": "Er16 In6 Co2\n1.0\n5.149124 -8.918544 0.000000\n5.149124 8.918544 0.000000\n0.000000 0.000000 6.911038\nEr In Co\n16 6 2\ndirect\n0.534132 0.068264 0.791470 Er\n0.931736 0.465868 0.791470 Er\n0.534132 0.465868 0.791470 Er\n0.465868 0.931736 0.291470 Er\n0.068264 0.534132 0.291470 Er\n0.465868 0.534132 0.291470 Er\n0.821643 0.643286 0.500666 Er\n0.356714 0.178357 0.500666 Er\n0.821643 0.178357 0.500666 Er\n0.178357 0.356714 0.000666 Er\n0.643286 0.821643 0.000666 Er\n0.178357 0.821643 0.000666 Er\n0.666667 0.333333 0.182035 Er\n0.333333 0.666667 0.682035 Er\n0.000000 0.000000 0.779080 Er\n0.000000 0.000000 0.279080 Er\n0.836746 0.673493 0.036918 In\n0.326507 0.163254 0.036918 In\n0.836746 0.163254 0.036918 In\n0.163254 0.326507 0.536918 In\n0.673493 0.836746 0.536918 In\n0.163254 0.836746 0.536918 In\n0.666667 0.333333 0.569676 Co\n0.333333 0.666667 0.069676 Co\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Er",
"In",
"Co"
],
"chemical_system": "Co-Er-In",
"density": 9.11154049105873,
"density_atomic": 0.037810346326184754,
"volume": 634.7468968666734,
"volume_molar": 15.927229832934628,
"formula_full": "Er16 In6 Co2",
"formula_reduced": "Er8In3Co",
"formula_anonymous": "AB3C8",
"energy": -112.21912641,
"energy_per_atom": -4.67579693375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.21912641,
"band_gap": 0.0020999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017424,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.136000Z",
"spacegroup": 186
},
{
"id": "mp-767566",
"created_at": "2022-09-04T14:39:09.278735Z",
"structure_string": "Na4 Tm2 P2 C2 O14\n1.0\n6.936226 0.000000 0.000000\n0.000000 5.332835 0.000000\n0.000000 0.171493 9.191700\nNa Tm P C O\n4 2 2 2 14\ndirect\n0.495649 0.234149 0.776254 Na\n0.004351 0.234149 0.776254 Na\n0.504351 0.765851 0.223746 Na\n0.995649 0.765851 0.223746 Na\n0.750000 0.772996 0.641315 Tm\n0.250000 0.227004 0.358685 Tm\n0.250000 0.709132 0.581103 P\n0.750000 0.290868 0.418897 P\n0.750000 0.731190 0.932810 C\n0.250000 0.268810 0.067190 C\n0.250000 0.292242 0.931332 O\n0.750000 0.950987 0.864205 O\n0.750000 0.535084 0.844464 O\n0.066641 0.796868 0.660197 O\n0.433359 0.796868 0.660197 O\n0.750000 0.182040 0.579312 O\n0.250000 0.416420 0.571793 O\n0.750000 0.583580 0.428207 O\n0.250000 0.817960 0.420688 O\n0.566641 0.203132 0.339803 O\n0.933359 0.203132 0.339803 O\n0.250000 0.464916 0.155536 O\n0.250000 0.049013 0.135795 O\n0.750000 0.707758 0.068668 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Na",
"Tm",
"P",
"C",
"O"
],
"chemical_system": "C-Na-O-P-Tm",
"density": 3.6130932397420197,
"density_atomic": 0.07058851061678623,
"volume": 339.99867386765214,
"volume_molar": 8.531332801018062,
"formula_full": "Na4 Tm2 P2 C2 O14",
"formula_reduced": "Na2TmPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -179.39823406,
"energy_per_atom": -7.474926419166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.78023406,
"band_gap": 4.2239,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.046000Z",
"spacegroup": 11
},
{
"id": "mp-18495",
"created_at": "2022-09-04T14:39:07.277795Z",
"structure_string": "Sr2 Li2 B18 O30\n1.0\n6.700538 -5.409787 0.000000\n6.700538 5.409787 0.000000\n2.332861 0.000000 8.289799\nSr Li B O\n2 2 18 30\ndirect\n0.492192 0.492192 0.492192 Sr\n0.992192 0.992192 0.992192 Sr\n0.233133 0.233133 0.233133 Li\n0.733133 0.733133 0.733133 Li\n0.625130 0.768866 0.103893 B\n0.711286 0.275309 0.833660 B\n0.333660 0.775309 0.211286 B\n0.211286 0.333660 0.775309 B\n0.268866 0.125130 0.603893 B\n0.603893 0.268866 0.125130 B\n0.125130 0.603893 0.268866 B\n0.275309 0.833660 0.711286 B\n0.768866 0.103893 0.625130 B\n0.103893 0.625130 0.768866 B\n0.280579 0.939762 0.422768 B\n0.422768 0.280579 0.939762 B\n0.939762 0.422768 0.280579 B\n0.780579 0.922768 0.439762 B\n0.439762 0.780579 0.922768 B\n0.922768 0.439762 0.780579 B\n0.833660 0.711286 0.275309 B\n0.775309 0.211286 0.333660 B\n0.769121 0.795330 0.125314 O\n0.125314 0.769121 0.795330 O\n0.231081 0.505055 0.735152 O\n0.505055 0.735152 0.231081 O\n0.795330 0.125314 0.769121 O\n0.005055 0.731081 0.235152 O\n0.731081 0.235152 0.005055 O\n0.235152 0.005055 0.731081 O\n0.274761 0.259737 0.925487 O\n0.259737 0.925487 0.274761 O\n0.925487 0.274761 0.259737 O\n0.759737 0.774761 0.425487 O\n0.774761 0.425487 0.759737 O\n0.425487 0.759737 0.774761 O\n0.269121 0.625314 0.295330 O\n0.295330 0.269121 0.625314 O\n0.307477 0.811263 0.542484 O\n0.542484 0.307477 0.811263 O\n0.811263 0.542484 0.307477 O\n0.807477 0.042484 0.311263 O\n0.311263 0.807477 0.042484 O\n0.042484 0.311263 0.807477 O\n0.274974 0.098397 0.446889 O\n0.446889 0.274974 0.098397 O\n0.098397 0.446889 0.274974 O\n0.774974 0.946889 0.598397 O\n0.598397 0.774974 0.946889 O\n0.946889 0.598397 0.774974 O\n0.735152 0.231081 0.505055 O\n0.625314 0.295330 0.269121 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Sr",
"Li",
"B",
"O"
],
"chemical_system": "B-Li-O-Sr",
"density": 2.386432671682714,
"density_atomic": 0.08652458143449206,
"volume": 600.9852823081185,
"volume_molar": 6.960034547591976,
"formula_full": "Sr2 Li2 B18 O30",
"formula_reduced": "SrLi(B3O5)3",
"formula_anonymous": "ABC9D15",
"energy": -428.16294489,
"energy_per_atom": -8.233902786346153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -407.55294489,
"band_gap": 5.6482,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0024364,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.032000Z",
"spacegroup": 161
},
{
"id": "mp-1079839",
"created_at": "2022-09-04T14:39:09.339802Z",
"structure_string": "Ba2 Gd1 Mo1 O6\n1.0\n6.042211 0.000000 0.000000\n-0.070501 6.053429 0.000000\n-2.981399 -3.025346 4.319797\nBa Gd Mo O\n2 1 1 6\ndirect\n0.253282 0.751691 0.502665 Ba\n0.746718 0.248309 0.497335 Ba\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.000000 Mo\n0.723704 0.734774 0.473645 O\n0.276296 0.265226 0.526355 O\n0.758929 0.286926 0.008942 O\n0.241071 0.713074 0.991058 O\n0.713376 0.759968 0.013044 O\n0.286624 0.240032 0.986956 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"Mo",
"O"
],
"chemical_system": "Ba-Gd-Mo-O",
"density": 6.556346761178886,
"density_atomic": 0.06329061580627661,
"volume": 158.00130671201794,
"volume_molar": 9.51506109283705,
"formula_full": "Ba2 Gd1 Mo1 O6",
"formula_reduced": "Ba2GdMoO6",
"formula_anonymous": "ABC2D6",
"energy": -88.85329847999999,
"energy_per_atom": -8.885329848,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.52929848,
"band_gap": 0.9083,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0007546,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.636000Z",
"spacegroup": 2
},
{
"id": "mp-1244898",
"created_at": "2022-09-04T14:39:09.368506Z",
"structure_string": "Al40 O60\n1.0\n10.151732 -0.081002 -0.074243\n-0.098921 10.429334 0.383136\n-0.079037 0.369234 9.943336\nAl O\n40 60\ndirect\n0.593262 0.125274 0.968741 Al\n0.911499 0.937619 0.545094 Al\n0.431561 0.317847 0.168337 Al\n0.160826 0.387529 0.465963 Al\n0.857208 0.956984 0.242694 Al\n0.346917 0.706868 0.094850 Al\n0.170287 0.085485 0.575111 Al\n0.219695 0.435748 0.759458 Al\n0.272047 0.129022 0.836593 Al\n0.441164 0.401385 0.891480 Al\n0.500899 0.576175 0.623833 Al\n0.179100 0.848768 0.823052 Al\n0.644635 0.870749 0.591992 Al\n0.934564 0.903061 0.799962 Al\n0.574799 0.073966 0.382843 Al\n0.767454 0.668356 0.732355 Al\n0.916950 0.262026 0.099119 Al\n0.774384 0.688341 0.403003 Al\n0.269085 0.140832 0.316440 Al\n0.399529 0.010896 0.120354 Al\n0.997830 0.173747 0.825693 Al\n0.430367 0.783500 0.785180 Al\n0.596018 0.828926 0.146852 Al\n0.094489 0.708458 0.250257 Al\n0.087738 0.030763 0.085774 Al\n0.497665 0.073513 0.670233 Al\n0.945098 0.450692 0.851018 Al\n0.552159 0.565703 0.222085 Al\n0.630197 0.600808 0.951385 Al\n0.899512 0.748488 0.056400 Al\n0.763574 0.157251 0.686625 Al\n0.442245 0.335442 0.477629 Al\n0.298551 0.609378 0.399323 Al\n0.324611 0.846879 0.491027 Al\n0.697864 0.385871 0.419101 Al\n0.952026 0.465639 0.290795 Al\n0.185424 0.453919 0.090617 Al\n0.920569 0.406637 0.589743 Al\n0.884724 0.190105 0.380509 Al\n0.691873 0.360522 0.013554 Al\n0.019621 0.872701 0.160525 O\n0.034982 0.385705 0.163791 O\n0.523758 0.278174 0.025962 O\n0.994464 0.335097 0.435784 O\n0.612419 0.450027 0.867472 O\n0.901677 0.303981 0.754697 O\n0.317567 0.775639 0.921689 O\n0.250208 0.000841 0.444402 O\n0.365031 0.458941 0.039497 O\n0.058799 0.920736 0.670950 O\n0.329152 0.069136 0.685750 O\n0.120314 0.537059 0.358548 O\n0.741116 0.069305 0.325839 O\n0.581683 0.995635 0.095653 O\n0.777045 0.855185 0.121156 O\n0.126482 0.176503 0.717345 O\n0.012941 0.789916 0.909698 O\n0.682679 0.699727 0.558375 O\n0.448918 0.133814 0.260909 O\n0.543210 0.910591 0.730631 O\n0.235352 0.052213 0.171060 O\n0.101295 0.440970 0.627522 O\n0.642370 0.697486 0.285804 O\n0.752646 0.198823 0.023573 O\n0.787345 0.675245 0.921804 O\n0.245664 0.233111 0.467640 O\n0.155834 0.997233 0.913056 O\n0.859064 0.410899 0.993666 O\n0.574129 0.441503 0.546866 O\n0.288409 0.815150 0.677696 O\n0.408306 0.846211 0.179578 O\n0.209894 0.759335 0.377307 O\n0.825810 0.519712 0.432001 O\n0.388760 0.597221 0.249660 O\n0.955507 0.109592 0.215658 O\n0.871452 0.057998 0.805927 O\n0.315474 0.299004 0.825983 O\n0.612993 0.153513 0.781158 O\n0.412669 0.687661 0.512867 O\n0.928470 0.639499 0.211260 O\n0.533720 0.382927 0.312258 O\n0.782212 0.273882 0.538897 O\n0.180417 0.636931 0.113793 O\n0.651516 0.495476 0.108351 O\n0.406359 0.078517 0.948483 O\n0.742019 0.020543 0.579664 O\n0.807057 0.329830 0.276392 O\n0.515929 0.926516 0.468716 O\n0.531431 0.699059 0.046180 O\n0.827149 0.826732 0.688893 O\n0.874667 0.539903 0.706736 O\n0.990151 0.083845 0.486667 O\n0.522655 0.181061 0.513614 O\n0.375939 0.521149 0.751834 O\n0.324036 0.454800 0.490094 O\n0.266877 0.305175 0.216127 O\n0.571751 0.671528 0.772585 O\n0.036082 0.185673 0.994345 O\n0.116066 0.463639 0.900280 O\n0.868201 0.841449 0.403192 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.2213242437082585,
"density_atomic": 0.09513056607688145,
"volume": 1051.1868490216198,
"volume_molar": 6.330395169869063,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -766.3849145,
"energy_per_atom": -7.663849145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -725.1649145,
"band_gap": 3.6405,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0082614,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.860000Z",
"spacegroup": 1
},
{
"id": "mp-557132",
"created_at": "2022-09-04T14:39:09.318922Z",
"structure_string": "Os8 O12 F28\n1.0\n10.391784 0.000000 0.000000\n0.000000 5.734113 0.000000\n0.000000 2.245681 12.460548\nOs O F\n8 12 28\ndirect\n0.249404 0.008824 0.998772 Os\n0.749404 0.991176 0.501228 Os\n0.750596 0.991176 0.001228 Os\n0.511679 0.343786 0.283532 Os\n0.250596 0.008824 0.498772 Os\n0.988321 0.343786 0.783532 Os\n0.011679 0.656214 0.216468 Os\n0.488321 0.656214 0.716468 Os\n0.558549 0.478617 0.637886 O\n0.074545 0.402503 0.667247 O\n0.656634 0.476047 0.250376 O\n0.941451 0.478617 0.137886 O\n0.058549 0.521383 0.862114 O\n0.343366 0.523953 0.749624 O\n0.925455 0.597497 0.332753 O\n0.441451 0.521383 0.362114 O\n0.574545 0.597497 0.832753 O\n0.843366 0.476047 0.750376 O\n0.156634 0.523953 0.249624 O\n0.425455 0.402503 0.167247 O\n0.391141 0.192401 0.942778 F\n0.831240 0.090815 0.368425 F\n0.176116 0.270123 0.049719 F\n0.843592 0.897719 0.139208 F\n0.944873 0.027546 0.775984 F\n0.608859 0.807599 0.057222 F\n0.331240 0.909185 0.131575 F\n0.316213 0.745436 0.944895 F\n0.156408 0.102281 0.860792 F\n0.676116 0.729877 0.450281 F\n0.823884 0.729877 0.950281 F\n0.183787 0.745436 0.444895 F\n0.683787 0.254564 0.055105 F\n0.656408 0.897719 0.639208 F\n0.902157 0.189605 0.946673 F\n0.597843 0.189605 0.446673 F\n0.891141 0.807599 0.557222 F\n0.323884 0.270123 0.549719 F\n0.168760 0.909185 0.631575 F\n0.402157 0.810395 0.553327 F\n0.343592 0.102281 0.360792 F\n0.816213 0.254564 0.555105 F\n0.668760 0.090815 0.868425 F\n0.444873 0.972454 0.724016 F\n0.055127 0.972454 0.224016 F\n0.097843 0.810395 0.053327 F\n0.108859 0.192401 0.442778 F\n0.555127 0.027546 0.275984 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Os",
"O",
"F"
],
"chemical_system": "F-O-Os",
"density": 5.022551180707107,
"density_atomic": 0.06464690484743754,
"volume": 742.4949440855189,
"volume_molar": 9.315435555981926,
"formula_full": "Os8 O12 F28",
"formula_reduced": "Os2O3F7",
"formula_anonymous": "A2B3C7",
"energy": -293.99599171,
"energy_per_atom": -6.124916493958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.81599171,
"band_gap": 0.2419,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0059157,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.571000Z",
"spacegroup": 14
},
{
"id": "mp-1245772",
"created_at": "2022-09-04T14:39:09.834217Z",
"structure_string": "Na4 Mg4 N4\n1.0\n6.637975 0.000000 0.000000\n0.000000 3.745103 0.000000\n0.000000 0.000000 6.207072\nNa Mg N\n4 4 4\ndirect\n0.543191 0.250000 0.845148 Na\n0.043191 0.250000 0.654852 Na\n0.456809 0.750000 0.154852 Na\n0.956809 0.750000 0.345148 Na\n0.644890 0.250000 0.416334 Mg\n0.144890 0.250000 0.083666 Mg\n0.355110 0.750000 0.583666 Mg\n0.855110 0.750000 0.916334 Mg\n0.814266 0.250000 0.111177 N\n0.314266 0.250000 0.388823 N\n0.185734 0.750000 0.888823 N\n0.685734 0.750000 0.611177 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Mg",
"N"
],
"chemical_system": "Mg-N-Na",
"density": 2.638723049647582,
"density_atomic": 0.07776695317632548,
"volume": 154.3071897492462,
"volume_molar": 7.743830141249914,
"formula_full": "Na4 Mg4 N4",
"formula_reduced": "NaMgN",
"formula_anonymous": "ABC",
"energy": -49.35198092,
"energy_per_atom": -4.112665076666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.90798092,
"band_gap": 0.9534999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.66e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.615000Z",
"spacegroup": 62
},
{
"id": "mp-1188532",
"created_at": "2022-09-04T14:39:09.890084Z",
"structure_string": "Lu8 S12\n1.0\n3.786572 0.000000 0.000000\n0.000000 10.378732 0.000000\n0.000000 0.000000 10.448394\nLu S\n8 12\ndirect\n0.250000 0.188005 0.493871 Lu\n0.250000 0.311995 0.993871 Lu\n0.750000 0.811995 0.506129 Lu\n0.750000 0.688005 0.006129 Lu\n0.750000 0.494779 0.691282 Lu\n0.750000 0.005221 0.191282 Lu\n0.250000 0.505221 0.308718 Lu\n0.250000 0.994779 0.808718 Lu\n0.250000 0.626792 0.545223 S\n0.250000 0.873208 0.045223 S\n0.750000 0.373208 0.454777 S\n0.750000 0.126792 0.954777 S\n0.750000 0.053345 0.619246 S\n0.750000 0.446655 0.119246 S\n0.250000 0.946655 0.380754 S\n0.250000 0.553345 0.880754 S\n0.250000 0.305129 0.729321 S\n0.250000 0.194871 0.229321 S\n0.750000 0.694871 0.270679 S\n0.750000 0.805129 0.770679 S\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Lu",
"S"
],
"chemical_system": "Lu-S",
"density": 7.216547684967911,
"density_atomic": 0.04870683812882307,
"volume": 410.61996155658215,
"volume_molar": 12.364056036797633,
"formula_full": "Lu8 S12",
"formula_reduced": "Lu2S3",
"formula_anonymous": "A2B3",
"energy": -132.13829328,
"energy_per_atom": -6.606914664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.10229328,
"band_gap": 0.7199,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003761,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.864000Z",
"spacegroup": 62
},
{
"id": "mp-22947",
"created_at": "2022-09-04T14:39:09.925310Z",
"structure_string": "K2 Re1 Cl6\n1.0\n0.000000 5.051585 5.051585\n5.051585 0.000000 5.051585\n5.051585 5.051585 0.000000\nK Re Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Re\n0.764585 0.764585 0.235415 Cl\n0.235415 0.764585 0.235415 Cl\n0.235415 0.764585 0.764585 Cl\n0.235415 0.235415 0.764585 Cl\n0.764585 0.235415 0.235415 Cl\n0.764585 0.235415 0.764585 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"Re",
"Cl"
],
"chemical_system": "Cl-K-Re",
"density": 3.0730185720287277,
"density_atomic": 0.034908365843679845,
"volume": 257.81785490338126,
"volume_molar": 17.251282362993535,
"formula_full": "K2 Re1 Cl6",
"formula_reduced": "K2ReCl6",
"formula_anonymous": "AB2C6",
"energy": -40.91260132,
"energy_per_atom": -4.545844591111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.22860132,
"band_gap": 1.0776,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9999495,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.294000Z",
"spacegroup": 225
},
{
"id": "mp-697653",
"created_at": "2022-09-04T14:39:09.996954Z",
"structure_string": "Mg4 H32 N8 F16\n1.0\n5.770364 0.000000 0.000000\n0.000000 5.885887 0.000000\n0.000000 0.316230 13.840688\nMg H N F\n4 32 8 16\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.563684 0.353572 0.629610 H\n0.063684 0.646428 0.870390 H\n0.436316 0.646428 0.370390 H\n0.936316 0.353572 0.129610 H\n0.314399 0.495480 0.643083 H\n0.814399 0.504520 0.856917 H\n0.685601 0.504520 0.356917 H\n0.185601 0.495480 0.143083 H\n0.510083 0.499015 0.734426 H\n0.010083 0.500985 0.765574 H\n0.489917 0.500985 0.265574 H\n0.989917 0.499015 0.234426 H\n0.567627 0.635371 0.625495 H\n0.067627 0.364629 0.874505 H\n0.432373 0.364629 0.374505 H\n0.932373 0.635371 0.125495 H\n0.986073 0.989211 0.734828 H\n0.486073 0.010789 0.765172 H\n0.013927 0.010789 0.265172 H\n0.513927 0.989211 0.234828 H\n0.963686 0.822252 0.635907 H\n0.463686 0.177748 0.864093 H\n0.036314 0.177748 0.364093 H\n0.536314 0.822252 0.135907 H\n0.191503 0.996691 0.646547 H\n0.691503 0.003309 0.853453 H\n0.808497 0.003309 0.353453 H\n0.308497 0.996691 0.146547 H\n0.923902 0.101335 0.620905 H\n0.423902 0.898665 0.879095 H\n0.076098 0.898665 0.379095 H\n0.576098 0.101335 0.120905 H\n0.491111 0.495805 0.659097 N\n0.991111 0.504195 0.840903 N\n0.508889 0.504195 0.340903 N\n0.008889 0.495805 0.159097 N\n0.013441 0.979060 0.660228 N\n0.513441 0.020940 0.839772 N\n0.986559 0.020940 0.339772 N\n0.486559 0.979060 0.160228 N\n0.476806 0.000000 0.643308 F\n0.976806 0.000000 0.856692 F\n0.523194 0.000000 0.356692 F\n0.023194 0.000000 0.143308 F\n0.020506 0.494302 0.645605 F\n0.520506 0.505698 0.854395 F\n0.979494 0.505698 0.354395 F\n0.479494 0.494302 0.145605 F\n0.242400 0.756303 0.486298 F\n0.742400 0.243697 0.013702 F\n0.757600 0.243697 0.513702 F\n0.257600 0.756303 0.986298 F\n0.257240 0.258552 0.489369 F\n0.757240 0.741448 0.010631 F\n0.742760 0.741448 0.510631 F\n0.242760 0.258552 0.989369 F\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Mg",
"H",
"N",
"F"
],
"chemical_system": "F-H-Mg-N",
"density": 1.9269601815710289,
"density_atomic": 0.12763754485232123,
"volume": 470.0811197004847,
"volume_molar": 4.71815778575788,
"formula_full": "Mg4 H32 N8 F16",
"formula_reduced": "MgH8(NF2)2",
"formula_anonymous": "AB2C4D8",
"energy": -307.58185089999995,
"energy_per_atom": -5.126364181666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.3018509,
"band_gap": 5.9988,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.39e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.668000Z",
"spacegroup": 14
},
{
"id": "mp-1044397",
"created_at": "2022-09-04T14:39:10.044608Z",
"structure_string": "Ti2 Zn2 P6 W2 O24\n1.0\n8.698914 -0.179602 -0.125250\n4.441199 7.481919 -0.125250\n4.441199 2.468095 7.064227\nTi Zn P W O\n2 2 6 2 24\ndirect\n0.146640 0.146640 0.146640 Ti\n0.646640 0.646640 0.646640 Ti\n0.001941 0.001941 0.001941 Zn\n0.501941 0.501941 0.501941 Zn\n0.041480 0.448471 0.759201 P\n0.448471 0.759201 0.041480 P\n0.759201 0.041480 0.448471 P\n0.259201 0.948471 0.541480 P\n0.541480 0.259201 0.948471 P\n0.948471 0.541480 0.259201 P\n0.357894 0.357894 0.357894 W\n0.857894 0.857894 0.857894 W\n0.093991 0.502356 0.330944 O\n0.330944 0.093991 0.502356 O\n0.051517 0.253972 0.918000 O\n0.502356 0.330944 0.093991 O\n0.002356 0.593991 0.830944 O\n0.235480 0.432980 0.602860 O\n0.253972 0.918000 0.051517 O\n0.432980 0.602860 0.235480 O\n0.193349 0.001578 0.377344 O\n0.602860 0.235480 0.432980 O\n0.102860 0.932980 0.735480 O\n0.377344 0.193349 0.001578 O\n0.593991 0.830944 0.002356 O\n0.918000 0.051517 0.253972 O\n0.418000 0.753972 0.551517 O\n0.830944 0.002356 0.593991 O\n0.551517 0.418000 0.753972 O\n0.735480 0.102860 0.932980 O\n0.753972 0.551517 0.418000 O\n0.001578 0.377344 0.193349 O\n0.501578 0.693349 0.877344 O\n0.932980 0.735480 0.102860 O\n0.693349 0.877344 0.501578 O\n0.877344 0.501578 0.693349 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Zn",
"P",
"W",
"O"
],
"chemical_system": "O-P-Ti-W-Zn",
"density": 4.10409608540877,
"density_atomic": 0.07643556726617035,
"volume": 470.9849260964831,
"volume_molar": 7.878715335531162,
"formula_full": "Ti2 Zn2 P6 W2 O24",
"formula_reduced": "TiZnP3WO12",
"formula_anonymous": "ABCD3E12",
"energy": -288.86537303,
"energy_per_atom": -8.024038139722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.50137303,
"band_gap": 0.7962000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9994605,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.795000Z",
"spacegroup": 161
},
{
"id": "mp-1214763",
"created_at": "2022-09-04T14:39:17.130154Z",
"structure_string": "As4 C12 S12 N4 F40\n1.0\n8.167660 0.000000 0.000000\n0.000000 10.759155 0.000000\n0.000000 2.055217 12.978585\nAs C S N F\n4 12 12 4 40\ndirect\n0.875384 0.704489 0.727180 As\n0.124616 0.295511 0.272820 As\n0.375384 0.295511 0.772820 As\n0.624616 0.704489 0.227180 As\n0.307720 0.881091 0.540029 C\n0.692280 0.118909 0.459971 C\n0.807720 0.118909 0.959971 C\n0.192280 0.881091 0.040029 C\n0.037125 0.940935 0.980099 C\n0.962875 0.059065 0.019901 C\n0.537125 0.059065 0.519901 C\n0.462875 0.940935 0.480099 C\n0.260179 0.770238 0.992391 C\n0.739821 0.229762 0.007609 C\n0.760179 0.229762 0.507609 C\n0.239821 0.770238 0.492391 C\n0.268613 0.539845 0.971992 S\n0.731387 0.460155 0.028008 S\n0.768613 0.460155 0.528008 S\n0.231387 0.539845 0.471992 S\n0.460142 0.624082 0.875664 S\n0.539858 0.375918 0.124336 S\n0.960142 0.375918 0.624336 S\n0.039858 0.624082 0.375664 S\n0.424458 0.802045 0.907159 S\n0.575542 0.197955 0.092841 S\n0.924458 0.197955 0.592841 S\n0.075542 0.802045 0.407159 S\n0.301183 0.659152 0.516857 N\n0.698817 0.340848 0.483143 N\n0.801183 0.340848 0.983143 N\n0.198817 0.659152 0.016857 N\n0.347927 0.840179 0.640060 F\n0.652073 0.159821 0.359940 F\n0.847927 0.159821 0.859940 F\n0.152073 0.840179 0.140060 F\n0.064248 0.734216 0.784607 F\n0.935752 0.265784 0.215393 F\n0.564248 0.265784 0.715393 F\n0.435752 0.734216 0.284607 F\n0.981630 0.621205 0.636931 F\n0.018370 0.378795 0.363069 F\n0.481630 0.378795 0.863069 F\n0.518370 0.621205 0.136931 F\n0.896721 0.844881 0.639206 F\n0.103279 0.155119 0.360794 F\n0.396721 0.155119 0.860794 F\n0.603279 0.844881 0.139206 F\n0.764870 0.783403 0.814281 F\n0.235130 0.216597 0.185719 F\n0.264870 0.216597 0.685719 F\n0.735130 0.783403 0.314281 F\n0.361462 0.438963 0.685961 F\n0.638538 0.561037 0.314039 F\n0.861462 0.561037 0.814039 F\n0.138538 0.438963 0.185961 F\n0.189512 0.330569 0.831779 F\n0.810488 0.669431 0.168221 F\n0.689512 0.669431 0.668221 F\n0.310488 0.330569 0.331779 F\n0.186829 0.969795 0.535584 F\n0.813171 0.030205 0.464416 F\n0.686829 0.030205 0.964416 F\n0.313171 0.969795 0.035584 F\n0.921285 0.849498 0.986752 F\n0.078715 0.150502 0.013248 F\n0.421285 0.150502 0.513248 F\n0.578715 0.849498 0.486752 F\n0.083403 0.975378 0.879613 F\n0.916597 0.024622 0.120387 F\n0.583403 0.024622 0.620387 F\n0.416597 0.975378 0.379613 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"As",
"C",
"S",
"N",
"F"
],
"chemical_system": "As-C-F-N-S",
"density": 2.3943909349314483,
"density_atomic": 0.0631290618927906,
"volume": 1140.5206705316568,
"volume_molar": 9.539411135598918,
"formula_full": "As4 C12 S12 N4 F40",
"formula_reduced": "AsC3S3NF10",
"formula_anonymous": "ABC3D3E10",
"energy": -395.29767564,
"energy_per_atom": -5.490245495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.37367564,
"band_gap": 0.6846,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.701000Z",
"spacegroup": 14
}
]
}