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=103",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=101",
"results": [
{
"id": "mp-1208640",
"created_at": "2022-09-04T14:46:58.029828Z",
"structure_string": "Sm1 Ga3 B4 O12\n1.0\n3.746326 -4.785939 0.000000\n3.746326 4.785939 0.000000\n-2.367722 0.000000 5.597684\nSm Ga B O\n1 3 4 12\ndirect\n0.500000 0.500000 0.500000 Sm\n0.050036 0.949964 0.500000 Ga\n0.949964 0.500000 0.050036 Ga\n0.500000 0.050036 0.949964 Ga\n0.447402 0.552598 0.000000 B\n0.552598 0.000000 0.447402 B\n0.000000 0.447402 0.552598 B\n0.000000 0.000000 0.000000 B\n0.288057 0.524499 0.126217 O\n0.524499 0.126217 0.288057 O\n0.711943 0.873783 0.475501 O\n0.126217 0.288057 0.524499 O\n0.475501 0.711943 0.873783 O\n0.873783 0.475501 0.711943 O\n0.854704 0.145296 0.000000 O\n0.145296 0.000000 0.854704 O\n0.000000 0.854704 0.145296 O\n0.592420 0.407580 0.000000 O\n0.407580 0.000000 0.592420 O\n0.000000 0.592420 0.407580 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sm",
"Ga",
"B",
"O"
],
"chemical_system": "B-Ga-O-Sm",
"density": 4.920213931445199,
"density_atomic": 0.09963659939665512,
"volume": 200.72945203980353,
"volume_molar": 6.04410507430683,
"formula_full": "Sm1 Ga3 B4 O12",
"formula_reduced": "SmGa3(BO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -155.48523315,
"energy_per_atom": -7.7742616575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.24123315,
"band_gap": 4.6969,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.84e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.566000Z",
"spacegroup": 155
},
{
"id": "mp-646824",
"created_at": "2022-09-04T14:46:58.033205Z",
"structure_string": "Ca6 Ag16\n1.0\n-5.018675 5.018675 5.018675\n5.018675 -5.018675 5.018675\n5.018675 5.018675 -5.018675\nCa Ag\n6 16\ndirect\n0.277568 0.000000 0.277568 Ca\n0.000000 0.722432 0.722432 Ca\n0.722432 0.722432 0.000000 Ca\n0.277568 0.277568 0.000000 Ca\n0.722432 0.000000 0.722432 Ca\n0.000000 0.277568 0.277568 Ca\n0.686824 0.343412 0.343412 Ag\n0.000000 0.343412 0.656588 Ag\n0.343412 0.686824 0.343412 Ag\n0.656588 0.000000 0.343412 Ag\n0.343412 0.343412 0.686824 Ag\n0.656588 0.313176 0.656588 Ag\n0.656588 0.343412 0.000000 Ag\n0.656588 0.656588 0.313176 Ag\n0.343412 0.000000 0.656588 Ag\n0.500000 0.000000 0.000000 Ag\n0.343412 0.656588 0.000000 Ag\n0.313176 0.656588 0.656588 Ag\n0.000000 0.656588 0.343412 Ag\n0.000000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Ca",
"Ag"
],
"chemical_system": "Ag-Ca",
"density": 6.457802266874517,
"density_atomic": 0.043510640061373736,
"volume": 505.6234513895452,
"volume_molar": 13.84061634465845,
"formula_full": "Ca6 Ag16",
"formula_reduced": "Ca3Ag8",
"formula_anonymous": "A3B8",
"energy": -62.49992709000001,
"energy_per_atom": -2.840905776818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.49992709000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.34e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.501000Z",
"spacegroup": 229
},
{
"id": "mp-1193590",
"created_at": "2022-09-04T14:46:58.037061Z",
"structure_string": "Gd2 Co18 Si8\n1.0\n-3.855184 3.855184 5.723993\n3.855184 -3.855184 5.723993\n3.855184 3.855184 -5.723993\nGd Co Si\n2 18 8\ndirect\n0.750000 0.750000 0.000000 Gd\n0.250000 0.250000 0.000000 Gd\n0.069951 0.199453 0.269403 Co\n0.930049 0.800547 0.730597 Co\n0.569951 0.300547 0.870498 Co\n0.430049 0.699453 0.129502 Co\n0.800547 0.069951 0.870498 Co\n0.199453 0.930049 0.129502 Co\n0.699453 0.569951 0.269403 Co\n0.300547 0.430049 0.730597 Co\n0.448411 0.948411 0.757936 Co\n0.190474 0.690474 0.242064 Co\n0.948411 0.190474 0.500000 Co\n0.690474 0.448411 0.500000 Co\n0.551589 0.051589 0.242064 Co\n0.809526 0.309526 0.757936 Co\n0.051589 0.809526 0.500000 Co\n0.309526 0.551589 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.047533 0.547533 0.838826 Si\n0.708706 0.208706 0.161174 Si\n0.547533 0.708706 0.500000 Si\n0.208706 0.047533 0.500000 Si\n0.952467 0.452467 0.161174 Si\n0.291294 0.791294 0.838826 Si\n0.452467 0.291294 0.500000 Si\n0.791294 0.952467 0.500000 Si\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Gd",
"Co",
"Si"
],
"chemical_system": "Co-Gd-Si",
"density": 7.807549641945352,
"density_atomic": 0.08228273604364762,
"volume": 340.29009420818414,
"volume_molar": 7.3188387376976625,
"formula_full": "Gd2 Co18 Si8",
"formula_reduced": "GdCo9Si4",
"formula_anonymous": "AB4C9",
"energy": -212.54609361,
"energy_per_atom": -7.590931914642858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.11409361,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.9352677,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.899000Z",
"spacegroup": 140
},
{
"id": "mp-1195111",
"created_at": "2022-09-04T14:46:58.039406Z",
"structure_string": "Ba4 Al8 C8 O44\n1.0\n6.183278 0.000000 0.000000\n0.000000 9.451105 0.000000\n0.000000 0.000000 16.497667\nBa Al C O\n4 8 8 44\ndirect\n0.750000 0.975630 0.911398 Ba\n0.750000 0.524370 0.411398 Ba\n0.250000 0.024370 0.088602 Ba\n0.250000 0.475630 0.588602 Ba\n0.028405 0.155368 0.700827 Al\n0.471595 0.344631 0.200827 Al\n0.528405 0.844631 0.299173 Al\n0.971595 0.655369 0.799173 Al\n0.971595 0.844631 0.299173 Al\n0.528405 0.655369 0.799173 Al\n0.471595 0.155368 0.700827 Al\n0.028405 0.344631 0.200827 Al\n0.250000 0.079310 0.849813 C\n0.250000 0.420690 0.349813 C\n0.750000 0.920690 0.150187 C\n0.750000 0.579310 0.650187 C\n0.250000 0.734759 0.942552 C\n0.250000 0.765241 0.442552 C\n0.750000 0.265241 0.057448 C\n0.750000 0.234759 0.557448 C\n0.066263 0.097493 0.812023 O\n0.433737 0.402507 0.312023 O\n0.566263 0.902507 0.187977 O\n0.933737 0.597493 0.687977 O\n0.933737 0.902507 0.187977 O\n0.566263 0.597493 0.687977 O\n0.433737 0.097493 0.812023 O\n0.066263 0.402507 0.312023 O\n0.250000 0.039282 0.923650 O\n0.250000 0.460718 0.423650 O\n0.750000 0.960718 0.076350 O\n0.750000 0.539282 0.576350 O\n0.064984 0.727349 0.905179 O\n0.435016 0.772651 0.405179 O\n0.564984 0.272651 0.094821 O\n0.935016 0.227349 0.594821 O\n0.935016 0.272651 0.094821 O\n0.564984 0.227349 0.594821 O\n0.435016 0.727349 0.905179 O\n0.064984 0.772651 0.405179 O\n0.250000 0.755735 0.018884 O\n0.250000 0.744265 0.518884 O\n0.750000 0.244265 0.981116 O\n0.750000 0.255735 0.481116 O\n0.250000 0.282538 0.702709 O\n0.250000 0.217462 0.202709 O\n0.750000 0.717462 0.297291 O\n0.750000 0.782538 0.797291 O\n0.750000 0.068124 0.710955 O\n0.750000 0.431876 0.210955 O\n0.250000 0.931876 0.289045 O\n0.250000 0.568124 0.789045 O\n0.250000 0.052549 0.659265 O\n0.250000 0.447451 0.159265 O\n0.750000 0.947451 0.340735 O\n0.750000 0.552549 0.840735 O\n0.750000 0.220036 0.739051 O\n0.750000 0.279964 0.239051 O\n0.250000 0.779964 0.260949 O\n0.250000 0.720036 0.760949 O\n0.250000 0.390884 0.956473 O\n0.250000 0.109116 0.456473 O\n0.750000 0.609116 0.043527 O\n0.750000 0.890884 0.543527 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Al",
"C",
"O"
],
"chemical_system": "Al-Ba-C-O",
"density": 2.6958793714066305,
"density_atomic": 0.06638287840773789,
"volume": 964.1040210232865,
"volume_molar": 9.07182831544411,
"formula_full": "Ba4 Al8 C8 O44",
"formula_reduced": "BaAl2C2O11",
"formula_anonymous": "AB2C2D11",
"energy": -443.62233934,
"energy_per_atom": -6.9315990521875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -423.16233934,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.1971577,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.153000Z",
"spacegroup": 62
},
{
"id": "mp-19460",
"created_at": "2022-09-04T14:46:58.039612Z",
"structure_string": "Ba5 Nd8 Mn4 O21\n1.0\n-7.203802 7.203802 2.973865\n7.203802 -7.203802 2.973865\n7.203802 7.203802 -2.973865\nBa Nd Mn O\n5 8 4 21\ndirect\n0.530742 0.864333 0.395076 Ba\n0.864333 0.469258 0.333591 Ba\n0.135667 0.530742 0.666409 Ba\n0.469258 0.135667 0.604924 Ba\n0.000000 0.000000 0.000000 Ba\n0.410934 0.642954 0.053888 Nd\n0.642954 0.589066 0.232020 Nd\n0.357046 0.410934 0.767980 Nd\n0.589066 0.357046 0.946112 Nd\n0.247151 0.831437 0.078588 Nd\n0.831437 0.752849 0.584287 Nd\n0.168563 0.247151 0.415713 Nd\n0.752849 0.168563 0.921412 Nd\n0.040341 0.747909 0.788250 Mn\n0.747909 0.959659 0.707568 Mn\n0.252091 0.040341 0.292432 Mn\n0.959659 0.252091 0.211750 Mn\n0.901577 0.494779 0.888600 O\n0.494779 0.606180 0.593202 O\n0.012977 0.901577 0.406798 O\n0.606180 0.012977 0.111400 O\n0.098423 0.505221 0.111400 O\n0.505221 0.393820 0.406798 O\n0.987023 0.098423 0.593202 O\n0.393820 0.987023 0.888600 O\n0.068495 0.293673 0.867101 O\n0.293673 0.426572 0.225178 O\n0.201394 0.068495 0.774822 O\n0.426572 0.201394 0.132899 O\n0.931505 0.706327 0.132899 O\n0.706327 0.573428 0.774822 O\n0.798606 0.931505 0.225178 O\n0.573428 0.798606 0.867101 O\n0.622919 0.032113 0.655033 O\n0.500000 0.500000 0.000000 O\n0.377081 0.967887 0.344967 O\n0.967887 0.622919 0.590806 O\n0.032113 0.377081 0.409194 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-Nd-O",
"density": 6.445957335709667,
"density_atomic": 0.061557194812222334,
"volume": 617.3120805117488,
"volume_molar": 9.783000636026852,
"formula_full": "Ba5 Nd8 Mn4 O21",
"formula_reduced": "Ba5Nd8Mn4O21",
"formula_anonymous": "A4B5C8D21",
"energy": -308.74339593,
"energy_per_atom": -8.124826208684212,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.64439593,
"band_gap": 1.8889,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000432,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.707000Z",
"spacegroup": 87
},
{
"id": "mp-972272",
"created_at": "2022-09-04T14:46:58.045376Z",
"structure_string": "Tm1 Al1 Au2\n1.0\n0.000000 3.388926 3.388926\n3.388926 0.000000 3.388926\n3.388926 3.388926 0.000000\nTm Al Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Al",
"Au"
],
"chemical_system": "Al-Au-Tm",
"density": 12.582693229885226,
"density_atomic": 0.05138587290262353,
"volume": 77.84240636682418,
"volume_molar": 11.719448205953386,
"formula_full": "Tm1 Al1 Au2",
"formula_reduced": "TmAlAu2",
"formula_anonymous": "ABC2",
"energy": -17.6666127,
"energy_per_atom": -4.416653175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.6666127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.740000Z",
"spacegroup": 225
},
{
"id": "mp-1289779",
"created_at": "2022-09-04T14:46:58.056118Z",
"structure_string": "Mn4 Fe2 Re2 O12\n1.0\n5.316887 0.000410 -0.002089\n0.000404 5.406275 -0.000210\n0.008079 -0.000297 7.860004\nMn Fe Re O\n4 2 2 12\ndirect\n0.000114 0.044963 0.757655 Mn\n0.499776 0.545252 0.742068 Mn\n0.508173 0.449987 0.258484 Mn\n0.992046 0.949628 0.241641 Mn\n0.499337 0.998640 0.501060 Fe\n0.000606 0.499203 0.998734 Fe\n0.003185 0.499353 0.499568 Re\n0.496746 0.999760 0.000494 Re\n0.160415 0.797879 0.575612 O\n0.659490 0.704634 0.073827 O\n0.840326 0.204234 0.426087 O\n0.339762 0.298076 0.924545 O\n0.181603 0.825751 0.947129 O\n0.694179 0.683320 0.441815 O\n0.805574 0.183384 0.058257 O\n0.318705 0.325341 0.552920 O\n0.618780 0.926916 0.767930 O\n0.123612 0.568491 0.267971 O\n0.376560 0.068338 0.231953 O\n0.881011 0.426850 0.732251 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"Re",
"O"
],
"chemical_system": "Fe-Mn-O-Re",
"density": 6.58423614083731,
"density_atomic": 0.08852205614143596,
"volume": 225.9323932562641,
"volume_molar": 6.802983372164486,
"formula_full": "Mn4 Fe2 Re2 O12",
"formula_reduced": "Mn2FeReO6",
"formula_anonymous": "ABC2D6",
"energy": -175.77923406,
"energy_per_atom": -8.788961703,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.35123406,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9988664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.385000Z",
"spacegroup": 4
},
{
"id": "mp-722623",
"created_at": "2022-09-04T14:46:58.058068Z",
"structure_string": "Li66 Be24 H35\n1.0\n-10.446833 0.000000 0.000000\n-0.013164 -11.003789 0.000000\n0.433932 1.171619 12.578063\nLi Be H\n66 24 35\ndirect\n0.560238 0.915371 0.171920 Li\n0.010803 0.948986 0.215134 Li\n0.345042 0.210113 0.045893 Li\n0.845219 0.250883 0.087936 Li\n0.886071 0.790862 0.066344 Li\n0.384621 0.737628 0.062690 Li\n0.460684 0.430046 0.141888 Li\n0.894462 0.441987 0.245376 Li\n0.686779 0.701828 0.523089 Li\n0.061352 0.669595 0.567811 Li\n0.022644 0.125003 0.547853 Li\n0.561383 0.213723 0.595061 Li\n0.163274 0.444587 0.609310 Li\n0.254150 0.960968 0.617182 Li\n0.591383 0.974521 0.595971 Li\n0.662435 0.468615 0.595780 Li\n0.673762 0.587034 0.878357 Li\n0.339977 0.355719 0.876605 Li\n0.424081 0.104527 0.779860 Li\n0.847006 0.011546 0.682959 Li\n0.204304 0.044487 0.913636 Li\n0.348022 0.614576 0.844349 Li\n0.890600 0.103276 0.894015 Li\n0.884369 0.537640 0.019894 Li\n0.624109 0.078445 0.944935 Li\n0.105548 0.131776 0.133033 Li\n0.464205 0.783686 0.599172 Li\n0.438864 0.549708 0.644807 Li\n0.670517 0.685203 0.106994 Li\n0.121743 0.677029 0.119316 Li\n0.882210 0.529634 0.714249 Li\n0.924996 0.864024 0.510781 Li\n0.777467 0.128348 0.506704 Li\n0.874046 0.553963 0.473458 Li\n0.372821 0.000786 0.450966 Li\n0.276965 0.520022 0.449117 Li\n0.093206 0.281748 0.951108 Li\n0.173417 0.798429 0.936357 Li\n0.608870 0.811205 0.954839 Li\n0.622099 0.321696 0.976027 Li\n0.720032 0.609464 0.300354 Li\n0.764724 0.128418 0.252297 Li\n0.311952 0.595978 0.244054 Li\n0.326752 0.040897 0.242584 Li\n0.078200 0.888247 0.743740 Li\n0.624578 0.907202 0.771339 Li\n0.570201 0.365721 0.772897 Li\n0.079985 0.405777 0.779621 Li\n0.906520 0.715694 0.861643 Li\n0.839238 0.347340 0.858135 Li\n0.181160 0.176012 0.743437 Li\n0.352007 0.875588 0.790429 Li\n0.972523 0.213674 0.346124 Li\n0.567191 0.126927 0.371065 Li\n0.531804 0.510126 0.397704 Li\n0.079052 0.590174 0.345576 Li\n0.567032 0.138782 0.135475 Li\n0.450835 0.299790 0.306119 Li\n0.142183 0.413297 0.145903 Li\n0.124099 0.979870 0.409999 Li\n0.667319 0.910647 0.400931 Li\n0.211317 0.307912 0.317617 Li\n0.751030 0.357575 0.415235 Li\n0.935167 0.759446 0.306915 Li\n0.442471 0.787602 0.343898 Li\n0.231096 0.224744 0.503498 Li\n0.996421 0.972739 0.006664 Be\n0.360382 0.336042 0.665650 Be\n0.111432 0.577708 0.917469 Be\n0.252717 0.723472 0.647556 Be\n0.665253 0.329447 0.219157 Be\n0.777210 0.902770 0.231345 Be\n0.036899 0.396284 0.451064 Be\n0.196043 0.807012 0.298279 Be\n0.781043 0.282155 0.670154 Be\n0.862339 0.754636 0.661020 Be\n0.392392 0.960997 0.021262 Be\n0.492553 0.533788 0.990853 Be\n0.711205 0.167526 0.779597 Be\n0.948540 0.215333 0.720775 Be\n0.246536 0.774959 0.465169 Be\n0.877932 0.992587 0.365951 Be\n0.686743 0.468273 0.123103 Be\n0.284338 0.522700 0.019749 Be\n0.925013 0.335019 0.577091 Be\n0.419523 0.361377 0.513887 Be\n0.217180 0.892162 0.124351 Be\n0.798716 0.998207 0.090854 Be\n0.109031 0.653815 0.764345 Be\n0.679279 0.697951 0.710909 Be\n0.735282 0.039042 0.802761 H\n0.024447 0.639248 0.997370 H\n0.041267 0.087586 0.975414 H\n0.769912 0.307775 0.557696 H\n0.200220 0.069091 0.525715 H\n0.613121 0.744386 0.805406 H\n0.244520 0.018053 0.761357 H\n0.979326 0.684268 0.714323 H\n0.597014 0.073585 0.497695 H\n0.389237 0.251047 0.569438 H\n0.931359 0.869907 0.661565 H\n0.225819 0.548742 0.121521 H\n0.179544 0.610647 0.670724 H\n0.461679 0.079175 0.026971 H\n0.017265 0.098964 0.697760 H\n0.781286 0.688057 0.975402 H\n0.533359 0.649910 0.955742 H\n0.468548 0.942378 0.692625 H\n0.588991 0.641201 0.629446 H\n0.091183 0.520589 0.478396 H\n0.076493 0.927341 0.090512 H\n0.881325 0.708513 0.548284 H\n0.606829 0.225981 0.261037 H\n0.698269 0.537911 0.455937 H\n0.485331 0.869785 0.046689 H\n0.174908 0.457658 0.951571 H\n0.566762 0.542602 0.096624 H\n0.253081 0.669557 0.533507 H\n0.375606 0.703362 0.698905 H\n0.777067 0.566932 0.152766 H\n0.860317 0.946058 0.985803 H\n0.900427 0.600826 0.338555 H\n0.251804 0.208508 0.913089 H\n0.221040 0.776980 0.064845 H\n0.720428 0.216248 0.893926 H\n",
"nsites": 125,
"nelements": 3,
"elements": [
"Li",
"Be",
"H"
],
"chemical_system": "Be-H-Li",
"density": 0.8150208289237363,
"density_atomic": 0.08645086458997206,
"volume": 1445.9080379688821,
"volume_molar": 6.965969384531227,
"formula_full": "Li66 Be24 H35",
"formula_reduced": "Li66Be24H35",
"formula_anonymous": "A24B35C66",
"energy": -341.66327315,
"energy_per_atom": -2.7333061852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.39827315,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5099892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.825000Z",
"spacegroup": 1
},
{
"id": "mp-864620",
"created_at": "2022-09-04T14:46:58.064146Z",
"structure_string": "Ca1 Sm1 Cd2\n1.0\n0.000000 3.823255 3.823255\n3.823255 0.000000 3.823255\n3.823255 3.823255 0.000000\nCa Sm Cd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sm\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Sm",
"Cd"
],
"chemical_system": "Ca-Cd-Sm",
"density": 6.169349951156693,
"density_atomic": 0.035787404340802305,
"volume": 111.77116847894662,
"volume_molar": 16.827542737247292,
"formula_full": "Ca1 Sm1 Cd2",
"formula_reduced": "CaSmCd2",
"formula_anonymous": "ABC2",
"energy": -9.9995696,
"energy_per_atom": -2.4998924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.9995696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.007896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.830000Z",
"spacegroup": 225
},
{
"id": "mp-755471",
"created_at": "2022-09-04T14:46:58.070800Z",
"structure_string": "Lu4 Cr4 O12\n1.0\n5.211401 0.000000 0.000000\n0.000000 5.563408 0.000000\n0.000000 0.000000 7.575313\nLu Cr O\n4 4 12\ndirect\n0.022737 0.927292 0.750000 Lu\n0.477263 0.427292 0.750000 Lu\n0.522737 0.572708 0.250000 Lu\n0.977263 0.072708 0.250000 Lu\n0.000000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.125806 0.450346 0.250000 O\n0.187895 0.193595 0.563595 O\n0.187895 0.193595 0.936405 O\n0.312105 0.693595 0.563595 O\n0.312105 0.693595 0.936405 O\n0.374194 0.950346 0.250000 O\n0.625806 0.049654 0.750000 O\n0.687895 0.306405 0.063595 O\n0.687895 0.306405 0.436405 O\n0.812105 0.806405 0.063595 O\n0.812105 0.806405 0.436405 O\n0.874194 0.549654 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Lu",
"Cr",
"O"
],
"chemical_system": "Cr-Lu-O",
"density": 8.31542932423977,
"density_atomic": 0.091061334609105,
"volume": 219.6321862166102,
"volume_molar": 6.613279704114793,
"formula_full": "Lu4 Cr4 O12",
"formula_reduced": "LuCrO3",
"formula_anonymous": "ABC3",
"energy": -181.14794279,
"energy_per_atom": -9.0573971395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.90794279,
"band_gap": 2.2649000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0002331,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.776000Z",
"spacegroup": 62
},
{
"id": "mp-973623",
"created_at": "2022-09-04T14:46:56.180133Z",
"structure_string": "Ge1 Bi3\n1.0\n0.000000 3.866821 3.866821\n3.866821 0.000000 3.866821\n3.866821 3.866821 0.000000\nGe Bi\n1 3\ndirect\n0.000000 0.000000 0.000000 Ge\n0.250000 0.250000 0.250000 Bi\n0.750000 0.750000 0.750000 Bi\n0.500000 0.500000 0.500000 Bi\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ge",
"Bi"
],
"chemical_system": "Bi-Ge",
"density": 10.046042852736113,
"density_atomic": 0.034591372187289124,
"volume": 115.63577120741779,
"volume_molar": 17.409372277555626,
"formula_full": "Ge1 Bi3",
"formula_reduced": "GeBi3",
"formula_anonymous": "AB3",
"energy": -15.37244438,
"energy_per_atom": -3.843111095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.37244438,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069472,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.789000Z",
"spacegroup": 225
},
{
"id": "mp-669516",
"created_at": "2022-09-04T14:46:58.674991Z",
"structure_string": "La10 Er9 S27\n1.0\n3.921876 -0.000230 0.411555\n1.689524 14.646374 2.791000\n0.006755 0.008466 18.877044\nLa Er S\n10 9 27\ndirect\n0.127452 0.953621 0.791017 La\n0.039642 0.607244 0.307056 La\n0.115767 0.158685 0.608252 La\n0.957881 0.392829 0.693163 La\n0.869267 0.045885 0.209880 La\n0.819497 0.464366 0.897195 La\n0.796715 0.677808 0.720643 La\n0.876802 0.840677 0.392245 La\n0.198438 0.320791 0.280047 La\n0.180952 0.534423 0.103230 La\n0.178514 0.716213 0.923960 Er\n0.821535 0.283433 0.076576 Er\n0.571446 0.380360 0.471338 Er\n0.999266 0.000824 0.000134 Er\n0.746457 0.907314 0.587679 Er\n0.241995 0.091209 0.413103 Er\n0.423802 0.617926 0.528522 Er\n0.531372 0.806023 0.140758 Er\n0.471439 0.193987 0.859695 Er\n0.676746 0.803291 0.840782 S\n0.322304 0.195745 0.159324 S\n0.294640 0.912424 0.485498 S\n0.605873 0.454615 0.332268 S\n0.453583 0.993315 0.101784 S\n0.453382 0.697094 0.385914 S\n0.241374 0.826961 0.680288 S\n0.542391 0.302315 0.614624 S\n0.856424 0.727585 0.552778 S\n0.749998 0.171523 0.320258 S\n0.595284 0.624368 0.185883 S\n0.138865 0.271170 0.446127 S\n0.081369 0.812781 0.036846 S\n0.545958 0.006739 0.899035 S\n0.715316 0.399701 0.169160 S\n0.392717 0.545290 0.667998 S\n0.282154 0.600131 0.831310 S\n0.694307 0.086354 0.515570 S\n0.300439 0.393075 0.007689 S\n0.922616 0.188585 0.963096 S\n0.700611 0.605266 0.992239 S\n0.025218 0.181599 0.765571 S\n0.643290 0.025825 0.685228 S\n0.406587 0.375613 0.813997 S\n0.997427 0.498702 0.500501 S\n0.976566 0.815753 0.235773 S\n0.350897 0.973178 0.315159 S\n",
"nsites": 46,
"nelements": 3,
"elements": [
"La",
"Er",
"S"
],
"chemical_system": "Er-La-S",
"density": 5.75895069151196,
"density_atomic": 0.04242755433284171,
"volume": 1084.2010745925315,
"volume_molar": 14.19393800725975,
"formula_full": "La10 Er9 S27",
"formula_reduced": "La10(ErS3)9",
"formula_anonymous": "A9B10C27",
"energy": -315.69510122,
"energy_per_atom": -6.862936983043479,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.11410122,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003356,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.102000Z",
"spacegroup": 12
}
]
}