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{
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"results": [
{
"id": "mp-1234143",
"created_at": "2022-09-04T14:42:23.439983Z",
"structure_string": "Mg1 V12 Zn6 O24\n1.0\n6.050562 0.038990 -0.009376\n3.059110 5.218100 0.003819\n9.087483 5.282635 15.340016\nMg V Zn O\n1 12 6 24\ndirect\n0.999127 0.995644 0.168264 Mg\n0.000806 0.498850 0.166163 V\n0.498299 0.495922 0.167520 V\n0.003943 0.490787 0.504759 V\n0.501233 0.997641 0.166321 V\n0.500033 0.498889 0.335476 V\n0.495505 0.493118 0.504415 V\n0.999182 0.508566 0.828279 V\n0.493372 0.001735 0.504960 V\n0.505371 0.001640 0.828253 V\n0.497338 0.502289 0.665689 V\n0.505628 0.508249 0.828191 V\n0.873069 0.872245 0.959313 V\n0.154513 0.154871 0.014295 Zn\n0.129247 0.128924 0.373324 Zn\n0.496570 0.496888 0.002147 Zn\n0.125874 0.129825 0.705742 Zn\n0.840572 0.844593 0.321861 Zn\n0.874115 0.874963 0.623386 Zn\n0.243308 0.244054 0.087701 O\n0.266037 0.265033 0.238564 O\n0.247231 0.745878 0.088859 O\n0.745521 0.247260 0.089012 O\n0.260567 0.742065 0.246766 O\n0.265139 0.270063 0.417132 O\n0.748380 0.255863 0.246364 O\n0.741544 0.738379 0.087958 O\n0.266258 0.721099 0.419763 O\n0.259299 0.261611 0.576808 O\n0.750487 0.744851 0.248814 O\n0.720316 0.269716 0.418876 O\n0.275648 0.730468 0.583987 O\n0.252032 0.267079 0.752928 O\n0.737921 0.274203 0.582522 O\n0.728159 0.724005 0.440612 O\n0.273882 0.273877 0.893836 O\n0.261996 0.722867 0.753028 O\n0.738324 0.728193 0.585027 O\n0.718867 0.254350 0.751799 O\n0.272776 0.757734 0.910184 O\n0.736739 0.741041 0.759096 O\n0.740207 0.273487 0.909950 O\n0.755557 0.740771 0.909911 O\n",
"nsites": 43,
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"V",
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"O"
],
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"density_atomic": 0.08908881706803869,
"volume": 482.6643950964143,
"volume_molar": 6.7597044816531655,
"formula_full": "Mg1 V12 Zn6 O24",
"formula_reduced": "MgV12Zn6O24",
"formula_anonymous": "AB6C12D24",
"energy": -333.92330568999995,
"energy_per_atom": -7.765658271860464,
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"band_gap": 0.1303,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.901000Z",
"spacegroup": 1
},
{
"id": "mp-1194646",
"created_at": "2022-09-04T14:42:23.497868Z",
"structure_string": "Gd12 Te8 N4 O4\n1.0\n13.553622 0.000000 0.000000\n0.000000 4.116702 0.000000\n0.000000 0.000000 12.207451\nGd Te N O\n12 8 4 4\ndirect\n0.521643 0.250000 0.621311 Gd\n0.021643 0.250000 0.878689 Gd\n0.478357 0.750000 0.378689 Gd\n0.978357 0.750000 0.121311 Gd\n0.688706 0.250000 0.351149 Gd\n0.188706 0.250000 0.148851 Gd\n0.311294 0.750000 0.648851 Gd\n0.811294 0.750000 0.851149 Gd\n0.895020 0.250000 0.613850 Gd\n0.395020 0.250000 0.886150 Gd\n0.104980 0.750000 0.386150 Gd\n0.604980 0.750000 0.113850 Gd\n0.771961 0.250000 0.072025 Te\n0.271961 0.250000 0.427975 Te\n0.228039 0.750000 0.927975 Te\n0.728039 0.750000 0.572025 Te\n0.934119 0.250000 0.347672 Te\n0.434119 0.250000 0.152328 Te\n0.065881 0.750000 0.652328 Te\n0.565881 0.750000 0.847672 Te\n0.869741 0.250000 0.788909 N\n0.369741 0.250000 0.711091 N\n0.130259 0.750000 0.211091 N\n0.630259 0.750000 0.288909 N\n0.540517 0.250000 0.433016 O\n0.040517 0.250000 0.066984 O\n0.459483 0.750000 0.566984 O\n0.959483 0.750000 0.933016 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Gd",
"Te",
"N",
"O"
],
"chemical_system": "Gd-N-O-Te",
"density": 7.381591244127151,
"density_atomic": 0.041108179277761885,
"volume": 681.1296557506997,
"volume_molar": 14.649495224075203,
"formula_full": "Gd12 Te8 N4 O4",
"formula_reduced": "Gd3Te2NO",
"formula_anonymous": "ABC2D3",
"energy": -312.44849094,
"energy_per_atom": -11.158874676428571,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -304.88049094,
"band_gap": 0.8444999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9999998,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.389000Z",
"spacegroup": 62
},
{
"id": "mp-5605",
"created_at": "2022-09-04T14:42:24.644601Z",
"structure_string": "Ce1 Si2 Ag2\n1.0\n-2.119518 2.119518 5.366796\n2.119518 -2.119518 5.366796\n2.119518 2.119518 -5.366796\nCe Si Ag\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.607850 0.607850 0.000000 Si\n0.392150 0.392150 0.000000 Si\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n",
"nsites": 5,
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"elements": [
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"Si",
"Ag"
],
"chemical_system": "Ag-Ce-Si",
"density": 7.094498185497589,
"density_atomic": 0.05184665083269007,
"volume": 96.43824470234492,
"volume_molar": 11.615293684896907,
"formula_full": "Ce1 Si2 Ag2",
"formula_reduced": "Ce(SiAg)2",
"formula_anonymous": "AB2C2",
"energy": -24.29258783,
"energy_per_atom": -4.858517566,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.43458783,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.6086168,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.917000Z",
"spacegroup": 139
},
{
"id": "mp-1095280",
"created_at": "2022-09-04T14:42:23.447288Z",
"structure_string": "Sr2 Fe4 S4 O2\n1.0\n-3.957935 0.000253 0.000033\n0.000366 -0.000067 -6.478535\n0.000629 -9.741393 -0.000064\nSr Fe S O\n2 4 4 2\ndirect\n0.499945 0.025997 0.498707 Sr\n0.999978 0.974000 0.998694 Sr\n0.500041 0.368415 0.167612 Fe\n0.999913 0.631585 0.667620 Fe\n0.499970 0.367798 0.832958 Fe\n0.000199 0.632211 0.332951 Fe\n0.499973 0.738793 0.800427 S\n0.500120 0.739772 0.199944 S\n0.000085 0.261216 0.300437 S\n0.999874 0.260218 0.699963 S\n0.499950 0.207845 0.000344 O\n0.999952 0.792151 0.500341 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Sr",
"Fe",
"S",
"O"
],
"chemical_system": "Fe-O-S-Sr",
"density": 3.715354033681924,
"density_atomic": 0.048041296191872244,
"volume": 249.78510055334837,
"volume_molar": 12.535341960691815,
"formula_full": "Sr2 Fe4 S4 O2",
"formula_reduced": "SrFe2S2O",
"formula_anonymous": "ABC2D2",
"energy": -81.55364691,
"energy_per_atom": -6.7961372424999995,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -69.14364691,
"band_gap": 2.0437,
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"is_magnetic": true,
"total_magnetization": 1.14e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.805000Z",
"spacegroup": 59
},
{
"id": "mp-1177430",
"created_at": "2022-09-04T14:42:23.467580Z",
"structure_string": "Li8 Fe4 P6 O24\n1.0\n8.443702 0.000000 0.000000\n4.126512 7.384759 0.000000\n4.216301 2.453826 7.521998\nLi Fe P O\n8 4 6 24\ndirect\n0.127159 0.763842 0.676584 Li\n0.415836 0.136353 0.678783 Li\n0.844553 0.200557 0.961240 Li\n0.241261 0.561147 0.355547 Li\n0.758739 0.438853 0.644453 Li\n0.155447 0.799443 0.038760 Li\n0.584164 0.863647 0.321217 Li\n0.872841 0.236158 0.323416 Li\n0.142541 0.139775 0.568728 Fe\n0.857459 0.860225 0.431272 Fe\n0.344469 0.340948 0.966328 Fe\n0.655531 0.659052 0.033672 Fe\n0.044384 0.451366 0.758929 P\n0.454779 0.740633 0.750556 P\n0.740346 0.051801 0.754360 P\n0.259654 0.948199 0.245640 P\n0.545221 0.259367 0.249444 P\n0.955616 0.548634 0.241071 P\n0.168250 0.490848 0.813165 O\n0.133362 0.243499 0.755753 O\n0.035167 0.598828 0.574280 O\n0.472220 0.785717 0.890599 O\n0.242959 0.859379 0.753305 O\n0.494199 0.525476 0.797902 O\n0.522976 0.168455 0.810649 O\n0.796773 0.842456 0.875088 O\n0.205565 0.946701 0.436806 O\n0.836415 0.472591 0.889603 O\n0.144971 0.848165 0.244242 O\n0.402204 0.205149 0.433809 O\n0.597796 0.794851 0.566191 O\n0.855029 0.151835 0.755758 O\n0.163585 0.527409 0.110397 O\n0.794435 0.053299 0.563194 O\n0.203227 0.157544 0.124912 O\n0.477024 0.831545 0.189351 O\n0.505801 0.474524 0.202098 O\n0.757041 0.140621 0.246695 O\n0.527780 0.214283 0.109401 O\n0.964833 0.401172 0.425720 O\n0.866638 0.756501 0.244247 O\n0.831750 0.509152 0.186835 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.004826295583766,
"density_atomic": 0.08954613643349527,
"volume": 469.0319613196583,
"volume_molar": 6.72518212382347,
"formula_full": "Li8 Fe4 P6 O24",
"formula_reduced": "Li4Fe2(PO4)3",
"formula_anonymous": "A2B3C4D12",
"energy": -305.75189443,
"energy_per_atom": -7.279807010238095,
"energy_above_hull": null,
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"energy_uncorrected": -280.23989443,
"band_gap": 2.1514,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.006000Z",
"spacegroup": 2
},
{
"id": "mp-1174525",
"created_at": "2022-09-04T14:42:23.473706Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.490829 7.444827 0.000000\n-1.490829 7.444827 0.000000\n0.000000 2.942509 9.679823\nLi Mn Co O\n7 2 3 12\ndirect\n0.496434 0.496434 0.265609 Li\n0.171755 0.171755 0.736627 Li\n0.828245 0.828245 0.263373 Li\n0.503566 0.503566 0.734391 Li\n0.163917 0.163917 0.262876 Li\n0.836083 0.836083 0.737124 Li\n0.000000 0.000000 0.500000 Li\n0.336877 0.336877 0.994774 Mn\n0.663123 0.663123 0.005226 Mn\n0.340027 0.340027 0.497803 Co\n0.000000 0.000000 0.000000 Co\n0.659973 0.659973 0.502197 Co\n0.575878 0.575878 0.897451 O\n0.252478 0.252478 0.390268 O\n0.917007 0.917007 0.883892 O\n0.593998 0.593998 0.382316 O\n0.247188 0.247188 0.888242 O\n0.911540 0.911540 0.381155 O\n0.406002 0.406002 0.617684 O\n0.082993 0.082993 0.116108 O\n0.747522 0.747522 0.609732 O\n0.424122 0.424122 0.102549 O\n0.088460 0.088460 0.618845 O\n0.752812 0.752812 0.111758 O\n",
"nsites": 24,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.07465029369867,
"density_atomic": 0.11169439691409673,
"volume": 214.87201384379387,
"volume_molar": 5.391622969799981,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.17009679,
"energy_per_atom": -6.50708736625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:45.267000Z",
"spacegroup": 12
},
{
"id": "mp-1178268",
"created_at": "2022-09-04T14:42:23.491429Z",
"structure_string": "Gd1 Al1 O3\n1.0\n3.735328 0.000000 0.000000\n0.000000 3.735328 0.000000\n0.000000 0.000000 3.735328\nGd Al O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"O"
],
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"density": 7.399130733331266,
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"volume": 52.11781860191401,
"volume_molar": 6.277216794497451,
"formula_full": "Gd1 Al1 O3",
"formula_reduced": "GdAlO3",
"formula_anonymous": "ABC3",
"energy": -50.73416523,
"energy_per_atom": -10.146833046000001,
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"updated_at": "2021-11-28T01:35:45.984000Z",
"spacegroup": 221
},
{
"id": "mp-1237476",
"created_at": "2022-09-04T14:42:23.469026Z",
"structure_string": "Ni12 Te8 O32\n1.0\n0.000000 0.000000 -4.969017\n-6.454674 -11.262252 0.000000\n-6.489737 11.281692 0.000000\nNi Te O\n12 8 32\ndirect\n0.528812 0.431279 0.357819 Ni\n0.529251 0.931307 0.567885 Ni\n0.536385 0.640035 0.071403 Ni\n0.530484 0.925564 0.358000 Ni\n0.527471 0.636815 0.568298 Ni\n0.536532 0.430831 0.070833 Ni\n0.028812 0.568721 0.642181 Ni\n0.029251 0.068693 0.432115 Ni\n0.036385 0.359965 0.928597 Ni\n0.030484 0.074436 0.642000 Ni\n0.027471 0.363185 0.431702 Ni\n0.036532 0.569168 0.929167 Ni\n0.472802 0.138982 0.861350 Te\n0.472366 0.723072 0.862564 Te\n0.468529 0.140617 0.283985 Te\n0.972802 0.861018 0.138650 Te\n0.972366 0.276928 0.137436 Te\n0.968529 0.859383 0.716015 Te\n0.638556 0.665587 0.332701 Te\n0.138556 0.334413 0.667299 Te\n0.234260 0.205416 0.795168 O\n0.233026 0.589981 0.795015 O\n0.208467 0.202547 0.405165 O\n0.734260 0.794584 0.204832 O\n0.733026 0.410019 0.204985 O\n0.708467 0.797453 0.594835 O\n0.211767 0.323494 0.052800 O\n0.202110 0.731647 0.681570 O\n0.204767 0.947960 0.274112 O\n0.212159 0.729217 0.053130 O\n0.203829 0.950154 0.679411 O\n0.203125 0.323999 0.272675 O\n0.711767 0.676506 0.947200 O\n0.702110 0.268353 0.318430 O\n0.704767 0.052040 0.725888 O\n0.712159 0.270783 0.946870 O\n0.703829 0.049846 0.320589 O\n0.703125 0.676001 0.727325 O\n0.918223 0.402091 0.596526 O\n0.919243 0.194688 0.596631 O\n0.920953 0.403292 0.806481 O\n0.418223 0.597909 0.403474 O\n0.419243 0.805312 0.403369 O\n0.420953 0.596708 0.193519 O\n0.333412 0.479138 0.520474 O\n0.336271 0.042168 0.520677 O\n0.340373 0.478864 0.957621 O\n0.833412 0.520862 0.479526 O\n0.836271 0.957832 0.479323 O\n0.840373 0.521136 0.042379 O\n0.383826 0.058872 0.126080 O\n0.883826 0.941128 0.873920 O\n",
"nsites": 52,
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"elements": [
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"Te",
"O"
],
"chemical_system": "Ni-O-Te",
"density": 5.123693503726794,
"density_atomic": 0.07172188254939228,
"volume": 725.022798504898,
"volume_molar": 8.39651797462618,
"formula_full": "Ni12 Te8 O32",
"formula_reduced": "Ni3(TeO4)2",
"formula_anonymous": "A2B3C8",
"energy": -317.82984433,
"energy_per_atom": -6.1121123909615385,
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"updated_at": "2021-11-28T01:35:47.152000Z",
"spacegroup": 4
},
{
"id": "mp-1076758",
"created_at": "2022-09-04T14:42:24.649836Z",
"structure_string": "Sr28 Ca4 Fe20 Co12 O80\n1.0\n0.016194 -0.004073 10.919848\n11.356973 0.006038 0.016492\n-5.678238 15.901285 -5.473188\nSr Ca Fe Co O\n28 4 20 12 80\ndirect\n0.309793 0.063141 0.608552 Sr\n0.308418 0.563969 0.608766 Sr\n0.804897 0.063139 0.608944 Sr\n0.809729 0.567224 0.109032 Sr\n0.806258 0.564444 0.609554 Sr\n0.199391 0.435944 0.389731 Sr\n0.196442 0.436757 0.891969 Sr\n0.200733 0.936114 0.388146 Sr\n0.199503 0.936162 0.893346 Sr\n0.695176 0.435979 0.390542 Sr\n0.700732 0.440039 0.892621 Sr\n0.694263 0.934768 0.389711 Sr\n0.699953 0.936902 0.893776 Sr\n0.051967 0.293435 0.109623 Sr\n0.052636 0.296394 0.608083 Sr\n0.055276 0.795249 0.609201 Sr\n0.559716 0.291728 0.109842 Sr\n0.556422 0.295611 0.608518 Sr\n0.558849 0.798142 0.110047 Sr\n0.560945 0.797468 0.608771 Sr\n0.445585 0.201861 0.387134 Sr\n0.449289 0.204327 0.892000 Sr\n0.450063 0.703679 0.387483 Sr\n0.450998 0.706884 0.893251 Sr\n0.942724 0.201383 0.388559 Sr\n0.946627 0.205341 0.893161 Sr\n0.944858 0.702244 0.389496 Sr\n0.951351 0.705998 0.894038 Sr\n0.301055 0.063219 0.105230 Ca\n0.299824 0.567418 0.105536 Ca\n0.802305 0.065204 0.104807 Ca\n0.054167 0.789129 0.105469 Ca\n0.001246 0.000963 0.498573 Fe\n0.001431 0.498351 0.499205 Fe\n0.257109 0.251989 0.005751 Fe\n0.254095 0.249637 0.499722 Fe\n0.103595 0.085973 0.245723 Fe\n0.108545 0.091078 0.750315 Fe\n0.111385 0.593324 0.250250 Fe\n0.108555 0.590702 0.750051 Fe\n0.605357 0.090022 0.250201 Fe\n0.608688 0.091401 0.751231 Fe\n0.602541 0.587928 0.245213 Fe\n0.608514 0.591467 0.750078 Fe\n0.355856 0.407512 0.245947 Fe\n0.357510 0.408978 0.749595 Fe\n0.351272 0.906587 0.244215 Fe\n0.358647 0.908271 0.749193 Fe\n0.858088 0.407429 0.250260 Fe\n0.856687 0.408042 0.746982 Fe\n0.859790 0.912948 0.249250 Fe\n0.860376 0.910715 0.752622 Fe\n0.008368 0.001540 0.006700 Co\n0.008262 0.504024 0.005803 Co\n0.507776 0.001890 0.004061 Co\n0.506711 0.001012 0.499238 Co\n0.508463 0.504122 0.005822 Co\n0.510246 0.500073 0.501554 Co\n0.258563 0.753469 0.006625 Co\n0.254190 0.747809 0.499009 Co\n0.755632 0.249829 0.001234 Co\n0.751069 0.249379 0.499439 Co\n0.760101 0.754849 0.005796 Co\n0.754643 0.750045 0.499820 Co\n0.123551 0.120858 0.491976 O\n0.126696 0.123032 0.994616 O\n0.122786 0.618124 0.490745 O\n0.128809 0.622831 0.996216 O\n0.620635 0.120575 0.492343 O\n0.624986 0.123491 0.994328 O\n0.622755 0.623083 0.491090 O\n0.626255 0.625139 0.992043 O\n0.135058 0.381864 0.013184 O\n0.130011 0.374773 0.506583 O\n0.137879 0.882245 0.017671 O\n0.139385 0.872920 0.506530 O\n0.627050 0.384839 0.008058 O\n0.628250 0.377582 0.506382 O\n0.638162 0.884741 0.013463 O\n0.637194 0.876034 0.507741 O\n0.372701 0.122594 0.490874 O\n0.376052 0.119945 0.994707 O\n0.375376 0.624659 0.492591 O\n0.381430 0.614064 0.995686 O\n0.869743 0.121183 0.491711 O\n0.875355 0.117342 0.994785 O\n0.871911 0.620649 0.491784 O\n0.880171 0.623167 0.994525 O\n0.381844 0.383107 0.013408 O\n0.380024 0.380593 0.505379 O\n0.384555 0.884679 0.012853 O\n0.391217 0.887590 0.505697 O\n0.883241 0.383658 0.010098 O\n0.876737 0.377428 0.506067 O\n0.889362 0.884533 0.017851 O\n0.884027 0.877700 0.505935 O\n0.094109 0.098832 0.141966 O\n0.079649 0.090012 0.637689 O\n0.091321 0.608217 0.145080 O\n0.078943 0.589702 0.637856 O\n0.595353 0.098892 0.145984 O\n0.583910 0.095933 0.641643 O\n0.587114 0.595307 0.138458 O\n0.581155 0.593037 0.638741 O\n0.441411 0.407116 0.356515 O\n0.440341 0.402314 0.857209 O\n0.438086 0.908146 0.355206 O\n0.442792 0.901497 0.856570 O\n0.939202 0.406898 0.361768 O\n0.942157 0.398099 0.852625 O\n0.944351 0.912699 0.361621 O\n0.943797 0.904440 0.860581 O\n0.331909 0.284553 0.139600 O\n0.330565 0.296145 0.638538 O\n0.338505 0.784370 0.141272 O\n0.333137 0.796470 0.638543 O\n0.833709 0.288358 0.144067 O\n0.822232 0.297876 0.632785 O\n0.840656 0.795232 0.144196 O\n0.837086 0.795633 0.645008 O\n0.187646 0.197572 0.357096 O\n0.192531 0.202952 0.860486 O\n0.195685 0.703986 0.360959 O\n0.192576 0.702362 0.858714 O\n0.683338 0.200064 0.364301 O\n0.690501 0.205193 0.859787 O\n0.685580 0.702574 0.352835 O\n0.693667 0.704150 0.857871 O\n0.423250 0.060053 0.240261 O\n0.431559 0.063652 0.749680 O\n0.422570 0.560254 0.239769 O\n0.432322 0.563801 0.750243 O\n0.923750 0.066196 0.242018 O\n0.933021 0.065175 0.750708 O\n0.935427 0.559477 0.249050 O\n0.932753 0.563232 0.750255 O\n0.182097 0.436895 0.248810 O\n0.180708 0.435093 0.749451 O\n0.171540 0.926678 0.241284 O\n0.182264 0.936546 0.750238 O\n0.681976 0.436812 0.249794 O\n0.682115 0.436442 0.749298 O\n0.684047 0.938063 0.251021 O\n0.683121 0.937319 0.751212 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
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"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.81432079779733,
"density_atomic": 0.07301723088941794,
"volume": 1972.137237278732,
"volume_molar": 8.247561139534755,
"formula_full": "Sr28 Ca4 Fe20 Co12 O80",
"formula_reduced": "Sr7CaFe5Co3O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1032.11415787,
"energy_per_atom": -7.167459429652778,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -912.37815787,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.608000Z",
"spacegroup": 1
},
{
"id": "mp-1223896",
"created_at": "2022-09-04T14:42:23.507369Z",
"structure_string": "Hg1 Br1 N1\n1.0\n4.387605 0.000000 0.000000\n0.000000 4.387605 0.000000\n0.000000 0.000000 4.228061\nHg Br N\n1 1 1\ndirect\n0.000000 0.000000 0.500000 Hg\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 N\n",
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"elements": [
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"Br",
"N"
],
"chemical_system": "Br-Hg-N",
"density": 6.008127480997742,
"density_atomic": 0.03685742282489951,
"volume": 81.3947305608495,
"volume_molar": 16.339017485323648,
"formula_full": "Hg1 Br1 N1",
"formula_reduced": "HgBrN",
"formula_anonymous": "ABC",
"energy": -7.725229219999999,
"energy_per_atom": -2.5750764066666663,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -6.83022922,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:47.635000Z",
"spacegroup": 123
},
{
"id": "mp-1516596",
"created_at": "2022-09-04T14:42:23.509124Z",
"structure_string": "Eu2 Nb1 Fe1 O6\n1.0\n0.000000 -4.015824 -4.015824\n4.015824 -0.000000 -4.015824\n4.015824 -4.015824 0.000000\nEu Nb Fe O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 -0.000000 Fe\n0.749815 0.250185 0.250185 O\n0.250185 0.749815 0.749815 O\n0.749815 0.250185 0.749815 O\n0.250185 0.749815 0.250185 O\n0.749815 0.749815 0.250185 O\n0.250185 0.250185 0.749815 O\n",
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"elements": [
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],
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"density": 7.034137911129999,
"density_atomic": 0.07720510032485146,
"volume": 129.52512150005083,
"volume_molar": 7.800185136294084,
"formula_full": "Eu2 Nb1 Fe1 O6",
"formula_reduced": "Eu2NbFeO6",
"formula_anonymous": "ABC2D6",
"energy": -97.70205663,
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"updated_at": "2021-11-28T01:35:47.443000Z",
"spacegroup": 225
},
{
"id": "mp-975059",
"created_at": "2022-09-04T14:42:23.542756Z",
"structure_string": "Mn2 Tl6\n1.0\n3.351516 -5.804996 0.000000\n3.351516 5.804996 0.000000\n0.000000 0.000000 5.458475\nMn Tl\n2 6\ndirect\n0.333333 0.666667 0.750000 Mn\n0.666667 0.333333 0.250000 Mn\n0.170885 0.341770 0.250000 Tl\n0.658230 0.829115 0.250000 Tl\n0.170885 0.829115 0.250000 Tl\n0.829115 0.658230 0.750000 Tl\n0.341770 0.170885 0.750000 Tl\n0.829115 0.170885 0.750000 Tl\n",
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"elements": [
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"Tl"
],
"chemical_system": "Mn-Tl",
"density": 10.446436902919686,
"density_atomic": 0.03766564804074178,
"volume": 212.39512436761063,
"volume_molar": 15.988416695993216,
"formula_full": "Mn2 Tl6",
"formula_reduced": "MnTl3",
"formula_anonymous": "AB3",
"energy": -29.37824716,
"energy_per_atom": -3.672280895,
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"updated_at": "2021-11-28T01:35:43.354000Z",
"spacegroup": 194
}
]
}