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=-elements&page=104",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=102",
"results": [
{
"id": "mp-1181947",
"created_at": "2022-09-04T14:46:17.692203Z",
"structure_string": "Mg12 B8 H36 S4 O52 F4\n1.0\n9.010091 0.000000 0.000000\n0.000000 10.191390 0.000000\n0.000000 0.000000 13.241635\nMg B H S O F\n12 8 36 4 52 4\ndirect\n0.658264 0.940866 0.250000 Mg\n0.158264 0.559134 0.250000 Mg\n0.341736 0.059134 0.750000 Mg\n0.841736 0.440866 0.750000 Mg\n0.615057 0.122357 0.606393 Mg\n0.115057 0.377643 0.893607 Mg\n0.384943 0.877643 0.106393 Mg\n0.884943 0.622357 0.393607 Mg\n0.384943 0.877643 0.393607 Mg\n0.884943 0.622357 0.106393 Mg\n0.615057 0.122357 0.893607 Mg\n0.115057 0.377643 0.606393 Mg\n0.802610 0.362107 0.514797 B\n0.302610 0.137893 0.985203 B\n0.197390 0.637893 0.014797 B\n0.697390 0.862107 0.485203 B\n0.197390 0.637893 0.485203 B\n0.697390 0.862107 0.014797 B\n0.802610 0.362107 0.985203 B\n0.302610 0.137893 0.514797 B\n0.630405 0.703590 0.359637 H\n0.130405 0.796410 0.140363 H\n0.369595 0.296410 0.859637 H\n0.869595 0.203590 0.640363 H\n0.369595 0.296410 0.640363 H\n0.869595 0.203590 0.859637 H\n0.630405 0.703590 0.140363 H\n0.130405 0.796410 0.359637 H\n0.620072 0.293226 0.441901 H\n0.120072 0.206774 0.058099 H\n0.379928 0.706774 0.941901 H\n0.879928 0.793226 0.558099 H\n0.379928 0.706774 0.558099 H\n0.879928 0.793226 0.941901 H\n0.620072 0.293226 0.058099 H\n0.120072 0.206774 0.441901 H\n0.834655 0.382245 0.139943 H\n0.334655 0.117755 0.360057 H\n0.165345 0.617755 0.639943 H\n0.665345 0.882245 0.860057 H\n0.165345 0.617755 0.860057 H\n0.665345 0.882245 0.639943 H\n0.834655 0.382245 0.360057 H\n0.334655 0.117755 0.139943 H\n0.937293 0.989756 0.307208 H\n0.437293 0.510244 0.192792 H\n0.062707 0.010244 0.807208 H\n0.562707 0.489756 0.692792 H\n0.062707 0.010244 0.692792 H\n0.562707 0.489756 0.807208 H\n0.937293 0.989756 0.192792 H\n0.437293 0.510244 0.307208 H\n0.325257 0.382220 0.750000 H\n0.825257 0.117780 0.750000 H\n0.674743 0.617780 0.250000 H\n0.174743 0.882220 0.250000 H\n0.014746 0.261542 0.250000 S\n0.514746 0.238458 0.250000 S\n0.985254 0.738458 0.750000 S\n0.485254 0.761542 0.750000 S\n0.970969 0.821235 0.658019 O\n0.470969 0.678765 0.841981 O\n0.029031 0.178765 0.158019 O\n0.529031 0.321235 0.341981 O\n0.029031 0.178765 0.341981 O\n0.529031 0.321235 0.158019 O\n0.970969 0.821235 0.841981 O\n0.470969 0.678765 0.658019 O\n0.863373 0.325269 0.250000 O\n0.363373 0.174731 0.250000 O\n0.136627 0.674731 0.750000 O\n0.636627 0.825269 0.750000 O\n0.628311 0.132589 0.250000 O\n0.128311 0.367411 0.250000 O\n0.371689 0.867411 0.750000 O\n0.871689 0.632589 0.750000 O\n0.620989 0.878788 0.398262 O\n0.120989 0.621212 0.101738 O\n0.379011 0.121212 0.898262 O\n0.879011 0.378788 0.601738 O\n0.379011 0.121212 0.601738 O\n0.879011 0.378788 0.898262 O\n0.620989 0.878788 0.101738 O\n0.120989 0.621212 0.398262 O\n0.821900 0.120727 0.658195 O\n0.321900 0.379273 0.841805 O\n0.178100 0.879273 0.158195 O\n0.678100 0.620727 0.341805 O\n0.178100 0.879273 0.341805 O\n0.678100 0.620727 0.158195 O\n0.821900 0.120727 0.841805 O\n0.321900 0.379273 0.658195 O\n0.675252 0.281724 0.508778 O\n0.175252 0.218276 0.991222 O\n0.324748 0.718276 0.008778 O\n0.824748 0.781724 0.491222 O\n0.324748 0.718276 0.491222 O\n0.824748 0.781724 0.008778 O\n0.675252 0.281724 0.991222 O\n0.175252 0.218276 0.508778 O\n0.117063 0.049250 0.750000 O\n0.617063 0.450750 0.750000 O\n0.882937 0.950750 0.250000 O\n0.382937 0.549250 0.250000 O\n0.145144 0.574587 0.571613 O\n0.645144 0.925413 0.928387 O\n0.854856 0.425413 0.071613 O\n0.354856 0.074587 0.428387 O\n0.854856 0.425413 0.428387 O\n0.354856 0.074587 0.071613 O\n0.145144 0.574587 0.928387 O\n0.645144 0.925413 0.571613 O\n0.049422 0.372514 0.750000 F\n0.549422 0.127486 0.750000 F\n0.950578 0.627486 0.250000 F\n0.450578 0.872514 0.250000 F\n",
"nsites": 116,
"nelements": 6,
"elements": [
"Mg",
"B",
"H",
"S",
"O",
"F"
],
"chemical_system": "B-F-H-Mg-O-S",
"density": 1.9811136969586471,
"density_atomic": 0.09540118694461952,
"volume": 1215.9177858797302,
"volume_molar": 6.31243798203041,
"formula_full": "Mg12 B8 H36 S4 O52 F4",
"formula_reduced": "Mg3B2H9SO13F",
"formula_anonymous": "ABC2D3E9F13",
"energy": -713.39144323,
"energy_per_atom": -6.14992623474138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -675.81944323,
"band_gap": 4.2701,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000605,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.300000Z",
"spacegroup": 62
},
{
"id": "mp-1200331",
"created_at": "2022-09-04T14:43:17.767101Z",
"structure_string": "Mg2 B4 H8 C16 N16 O4\n1.0\n-6.239687 6.239687 4.706197\n6.239687 -6.239687 4.706197\n6.239687 6.239687 -4.706197\nMg B H C N O\n2 4 8 16 16 4\ndirect\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.125000 0.659259 0.034259 B\n0.625000 0.090741 0.965741 B\n0.340741 0.375000 0.465741 B\n0.909259 0.875000 0.534259 B\n0.272062 0.184068 0.018266 H\n0.084198 0.565932 0.587994 H\n0.165802 0.253796 0.981734 H\n0.977938 0.496204 0.412006 H\n0.815932 0.834198 0.087994 H\n0.503796 0.915802 0.481734 H\n0.746204 0.727938 0.912006 H\n0.434068 0.022062 0.518266 H\n0.276483 0.643446 0.045249 C\n0.651803 0.106554 0.133037 C\n0.598197 0.231234 0.954751 C\n0.973517 0.518766 0.866963 C\n0.356554 0.401803 0.633037 C\n0.481234 0.348197 0.454751 C\n0.768766 0.723517 0.366963 C\n0.893446 0.026483 0.545249 C\n0.193133 0.851284 0.052245 C\n0.450962 0.898716 0.841849 C\n0.799038 0.140888 0.947755 C\n0.056867 0.609112 0.158151 C\n0.148716 0.200962 0.341849 C\n0.390888 0.549038 0.447755 C\n0.859112 0.806867 0.658151 C\n0.101284 0.943133 0.552245 C\n0.376987 0.619056 0.044066 N\n0.675010 0.130944 0.257931 N\n0.574990 0.332922 0.955934 N\n0.873013 0.417078 0.742069 N\n0.380944 0.425010 0.757931 N\n0.582922 0.324990 0.455934 N\n0.667078 0.623013 0.242069 N\n0.869056 0.126987 0.544066 N\n0.240113 0.989391 0.059001 N\n0.319610 0.760609 0.750722 N\n0.930390 0.181112 0.940999 N\n0.009887 0.568888 0.249278 N\n0.010609 0.069610 0.250722 N\n0.431112 0.680390 0.440999 N\n0.818888 0.759887 0.749278 N\n0.239391 0.990113 0.559001 N\n0.281248 0.281248 0.000000 O\n0.968752 0.468752 0.500000 O\n0.718752 0.718752 0.000000 O\n0.531248 0.031248 0.500000 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Mg",
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "B-C-H-Mg-N-O",
"density": 1.3145171841848067,
"density_atomic": 0.06822040616151162,
"volume": 732.9185329331686,
"volume_molar": 8.827477141872475,
"formula_full": "Mg2 B4 H8 C16 N16 O4",
"formula_reduced": "MgB2H4C8(N4O)2",
"formula_anonymous": "AB2C2D4E8F8",
"energy": -375.99344258,
"energy_per_atom": -7.5198688516,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.46944258,
"band_gap": 5.3302,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005516,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.901000Z",
"spacegroup": 122
},
{
"id": "mp-1199767",
"created_at": "2022-09-04T14:40:04.472746Z",
"structure_string": "Mg1 B2 H42 C26 N14 O6\n1.0\n9.077599 0.000000 0.000000\n2.600459 11.300741 0.000000\n2.815778 4.717649 11.414674\nMg B H C N O\n1 2 42 26 14 6\ndirect\n0.000000 0.500000 0.500000 Mg\n0.777641 0.854584 0.835497 B\n0.222359 0.145416 0.164503 B\n0.252358 0.675452 0.481228 H\n0.747642 0.324548 0.518772 H\n0.435329 0.746294 0.504713 H\n0.564671 0.253706 0.495287 H\n0.449100 0.700399 0.656649 H\n0.550900 0.299601 0.343351 H\n0.589410 0.628900 0.569290 H\n0.410590 0.371100 0.430710 H\n0.334063 0.381736 0.734151 H\n0.665937 0.618264 0.265849 H\n0.528160 0.409514 0.706746 H\n0.471840 0.590486 0.293254 H\n0.387106 0.477535 0.796030 H\n0.612894 0.522465 0.203970 H\n0.899617 0.542743 0.748903 H\n0.100383 0.457257 0.251097 H\n0.852002 0.507483 0.932138 H\n0.147998 0.492517 0.067862 H\n0.700710 0.415913 0.015211 H\n0.299290 0.584087 0.984789 H\n0.895132 0.341639 0.021891 H\n0.104868 0.658361 0.978109 H\n0.767361 0.242084 0.815129 H\n0.232639 0.757916 0.184871 H\n0.846721 0.179385 0.948867 H\n0.153279 0.820615 0.051133 H\n0.652464 0.254676 0.946219 H\n0.347536 0.745324 0.053781 H\n0.140390 0.237419 0.688224 H\n0.859610 0.762581 0.311776 H\n0.257041 0.053169 0.783023 H\n0.742959 0.946831 0.216977 H\n0.224001 0.923914 0.751971 H\n0.775999 0.076086 0.248029 H\n0.399098 0.987705 0.691940 H\n0.600902 0.012295 0.308060 H\n0.164922 0.137744 0.446582 H\n0.835078 0.862256 0.553418 H\n0.343558 0.040196 0.484791 H\n0.656442 0.959804 0.515209 H\n0.170333 0.974768 0.549343 H\n0.829667 0.025232 0.450657 H\n0.793430 0.843922 0.961750 C\n0.206570 0.156078 0.038250 C\n0.650340 0.774842 0.845310 C\n0.349660 0.225158 0.154690 C\n0.731689 0.000026 0.754152 C\n0.268311 0.999974 0.245848 C\n0.936370 0.798365 0.778499 C\n0.063630 0.201635 0.221501 C\n0.263793 0.582546 0.555740 C\n0.736207 0.417454 0.444260 C\n0.467650 0.666717 0.584612 C\n0.532350 0.333283 0.415388 C\n0.407581 0.451499 0.719208 C\n0.592419 0.548501 0.280792 C\n0.865044 0.454002 0.756283 C\n0.134956 0.545998 0.243717 C\n0.815650 0.413402 0.964424 C\n0.184350 0.586598 0.035576 C\n0.767420 0.256630 0.895107 C\n0.232580 0.743370 0.104893 C\n0.143067 0.221941 0.607483 C\n0.856933 0.778059 0.392517 C\n0.275502 0.012057 0.716369 C\n0.724498 0.987943 0.283631 C\n0.222081 0.062381 0.517492 C\n0.777919 0.937619 0.482508 C\n0.806878 0.835674 0.054263 N\n0.193122 0.164326 0.945737 N\n0.557427 0.716490 0.850971 N\n0.442573 0.283510 0.149029 N\n0.696999 0.106357 0.693313 N\n0.303001 0.893643 0.306687 N\n0.052873 0.756401 0.737074 N\n0.947127 0.243599 0.262926 N\n0.375694 0.566016 0.615969 N\n0.624306 0.433984 0.384031 N\n0.815044 0.379522 0.865901 N\n0.184956 0.620478 0.134099 N\n0.208338 0.104185 0.613417 N\n0.791662 0.895815 0.386583 N\n0.178449 0.500937 0.578910 O\n0.821551 0.499063 0.421090 O\n0.872997 0.428810 0.667644 O\n0.127003 0.571190 0.332356 O\n0.089308 0.308624 0.520169 O\n0.910692 0.691376 0.479831 O\n",
"nsites": 91,
"nelements": 6,
"elements": [
"Mg",
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "B-C-H-Mg-N-O",
"density": 0.9822188517521772,
"density_atomic": 0.07771412546100279,
"volume": 1170.95829696577,
"volume_molar": 7.749094163096426,
"formula_full": "Mg1 B2 H42 C26 N14 O6",
"formula_reduced": "MgB2H42C26(N7O3)2",
"formula_anonymous": "AB2C6D14E26F42",
"energy": -568.85751606,
"energy_per_atom": -6.251181495164835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.73551606,
"band_gap": 4.6877,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3197701,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.506000Z",
"spacegroup": 2
},
{
"id": "mp-1233331",
"created_at": "2022-09-04T14:45:09.240240Z",
"structure_string": "Mg1 Al2 H4 Pb2 O4 F6\n1.0\n6.100011 0.171471 -2.055968\n-1.634946 7.683278 0.031732\n-0.026942 0.098040 5.443667\nMg Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.029470 0.594150 0.516992 Mg\n0.195664 0.644607 0.105948 Al\n0.824435 0.344992 0.862826 Al\n0.257245 0.375680 0.901025 H\n0.777107 0.610735 0.035322 H\n0.179115 0.882077 0.799467 H\n0.824757 0.187015 0.258070 H\n0.638480 0.908136 0.850031 Pb\n0.338279 0.133311 0.421947 Pb\n0.136613 0.440745 0.883410 O\n0.888973 0.536111 0.103665 O\n0.099980 0.764752 0.807613 O\n0.873967 0.169445 0.109392 O\n0.150585 0.809077 0.314108 F\n0.785880 0.169492 0.613114 F\n0.267350 0.521384 0.406901 F\n0.760667 0.484369 0.580824 F\n0.484646 0.734867 0.165487 F\n0.528453 0.318685 0.826358 F\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Mg",
"Al",
"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-F-H-Mg-O-Pb",
"density": 4.367049876875232,
"density_atomic": 0.07406103246974965,
"volume": 256.54516776768645,
"volume_molar": 8.131321639972752,
"formula_full": "Mg1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "MgAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -107.00942007999998,
"energy_per_atom": -5.632074741052631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.48942008000002,
"band_gap": 0.1345999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.660000Z",
"spacegroup": 1
},
{
"id": "mp-1234634",
"created_at": "2022-09-04T14:42:18.436360Z",
"structure_string": "Mg1 Al2 H4 Pb2 O4 F6\n1.0\n6.004094 -0.528658 -1.533006\n-2.398970 7.315005 0.009150\n0.356480 0.151629 5.302570\nMg Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.500000 0.500000 0.000000 Mg\n0.186875 0.660857 0.177868 Al\n0.813125 0.339143 0.822132 Al\n0.173523 0.548435 0.708729 H\n0.826477 0.451565 0.291271 H\n0.261175 0.900686 0.873457 H\n0.738825 0.099314 0.126543 H\n0.803032 0.877176 0.662672 Pb\n0.196968 0.122824 0.337328 Pb\n0.154515 0.487069 0.871509 O\n0.845485 0.512931 0.128491 O\n0.146237 0.852412 0.985184 O\n0.853763 0.147588 0.014816 O\n0.244194 0.799196 0.469571 F\n0.755806 0.200804 0.530430 F\n0.228086 0.476011 0.372509 F\n0.771914 0.523989 0.627491 F\n0.511522 0.735512 0.166771 F\n0.488478 0.264488 0.833229 F\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Mg",
"Al",
"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-F-H-Mg-O-Pb",
"density": 4.8560985088718684,
"density_atomic": 0.08235483438059611,
"volume": 230.70898196690018,
"volume_molar": 7.312431389478813,
"formula_full": "Mg1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "MgAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -107.22206285,
"energy_per_atom": -5.643266465789473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.70206285,
"band_gap": 1.0779000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.777000Z",
"spacegroup": 2
},
{
"id": "mp-1234742",
"created_at": "2022-09-04T14:48:17.956613Z",
"structure_string": "Mg1 Al2 H4 Pb2 O4 F6\n1.0\n7.282251 -0.175067 -2.252633\n-2.383769 6.792517 -0.072249\n-0.256200 -0.056807 5.141540\nMg Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.563186 0.113537 0.150355 Mg\n0.194603 0.688713 0.165266 Al\n0.823492 0.337834 0.833617 Al\n0.158219 0.434864 0.766522 H\n0.870376 0.538108 0.283880 H\n0.135871 0.866062 0.743842 H\n0.929272 0.155383 0.238135 H\n0.750197 0.792725 0.787511 Pb\n0.270778 0.207632 0.329918 Pb\n0.102941 0.446260 0.908921 O\n0.911351 0.557476 0.120871 O\n0.093291 0.854048 0.905322 O\n0.809871 0.132499 0.062393 O\n0.232294 0.864145 0.453229 F\n0.747661 0.135620 0.550774 F\n0.328233 0.572006 0.440928 F\n0.770829 0.493782 0.555460 F\n0.437965 0.819226 0.120642 F\n0.557070 0.277118 0.819915 F\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Mg",
"Al",
"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-F-H-Mg-O-Pb",
"density": 4.518955342803404,
"density_atomic": 0.0766372053923472,
"volume": 247.92135755379846,
"volume_molar": 7.857985855785598,
"formula_full": "Mg1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "MgAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -106.89824348,
"energy_per_atom": -5.626223341052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.37824348,
"band_gap": 0.2526999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:00.744000Z",
"spacegroup": 1
},
{
"id": "mp-1234851",
"created_at": "2022-09-04T14:40:03.852381Z",
"structure_string": "Mg1 Al2 H4 Pb2 O4 F6\n1.0\n7.442135 -0.326249 -1.532511\n-2.732337 7.096492 -0.393866\n0.248490 -0.176079 4.821068\nMg Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.500000 0.000000 0.500000 Mg\n0.158890 0.671892 0.152714 Al\n0.841110 0.328108 0.847286 Al\n0.158107 0.499434 0.662637 H\n0.841893 0.500566 0.337363 H\n0.106457 0.835099 0.765704 H\n0.893543 0.164901 0.234296 H\n0.741481 0.777464 0.921617 Pb\n0.258519 0.222536 0.078383 Pb\n0.099753 0.482921 0.833052 O\n0.900247 0.517079 0.166948 O\n0.079821 0.845459 0.958838 O\n0.920179 0.154541 0.041162 O\n0.222594 0.847480 0.490228 F\n0.777406 0.152520 0.509773 F\n0.257642 0.533974 0.373461 F\n0.742358 0.466026 0.626539 F\n0.415016 0.827165 0.129198 F\n0.584984 0.172835 0.870802 F\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Mg",
"Al",
"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-F-H-Mg-O-Pb",
"density": 4.4493707027902145,
"density_atomic": 0.07545711576005287,
"volume": 251.79865157340978,
"volume_molar": 7.980878541859311,
"formula_full": "Mg1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "MgAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -106.75239048,
"energy_per_atom": -5.618546867368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.23239048,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.99e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.369000Z",
"spacegroup": 2
},
{
"id": "mp-1234616",
"created_at": "2022-09-04T14:43:10.735401Z",
"structure_string": "Mg1 Al2 Ga2 Cu4 As4 O20\n1.0\n-0.035471 0.009758 5.897376\n7.582783 -0.016353 -1.369636\n-0.019164 10.400989 0.015551\nMg Al Ga Cu As O\n1 2 2 4 4 20\ndirect\n0.643703 0.330633 0.066317 Mg\n0.436804 0.128272 0.320717 Al\n0.066300 0.857308 0.818958 Al\n0.569202 0.873435 0.682994 Ga\n0.943568 0.122189 0.184110 Ga\n0.874369 0.517056 0.368518 Cu\n0.592066 0.548627 0.845390 Cu\n0.112346 0.538686 0.644303 Cu\n0.327971 0.481749 0.173769 Cu\n0.591943 0.281539 0.606807 As\n0.921568 0.721393 0.100656 As\n0.431536 0.730075 0.400290 As\n0.100564 0.270574 0.887025 As\n0.644387 0.117575 0.709499 O\n0.850990 0.881373 0.200017 O\n0.374069 0.895047 0.300718 O\n0.135046 0.091068 0.798667 O\n0.846645 0.392320 0.538683 O\n0.675296 0.596099 0.032648 O\n0.172243 0.627960 0.466428 O\n0.356227 0.355610 0.966491 O\n0.694875 0.219814 0.237357 O\n0.775567 0.776645 0.780665 O\n0.271681 0.771645 0.727902 O\n0.233430 0.217006 0.229775 O\n0.453117 0.426594 0.688702 O\n0.022727 0.563867 0.190354 O\n0.550768 0.574666 0.314499 O\n0.990738 0.432263 0.812142 O\n0.417798 0.183135 0.484659 O\n0.113046 0.818655 0.986801 O\n0.633238 0.822127 0.511982 O\n0.894922 0.201067 0.009661 O\n",
"nsites": 33,
"nelements": 6,
"elements": [
"Mg",
"Al",
"Ga",
"Cu",
"As",
"O"
],
"chemical_system": "Al-As-Cu-Ga-Mg-O",
"density": 3.9013437888495677,
"density_atomic": 0.07102749329972377,
"volume": 464.6088221182985,
"volume_molar": 8.47860522767938,
"formula_full": "Mg1 Al2 Ga2 Cu4 As4 O20",
"formula_reduced": "MgAl2Ga2Cu4(AsO5)4",
"formula_anonymous": "AB2C2D4E4F20",
"energy": -211.66003874,
"energy_per_atom": -6.413940567878788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.92003874,
"band_gap": 0.0176999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.767000Z",
"spacegroup": 1
},
{
"id": "mp-1234148",
"created_at": "2022-09-04T14:46:26.441080Z",
"structure_string": "Mg1 Al2 Ga2 Cu4 As4 O20\n1.0\n-0.164151 0.024892 5.627067\n7.502981 0.003292 -1.476230\n0.016108 10.503224 0.043740\nMg Al Ga Cu As O\n1 2 2 4 4 20\ndirect\n0.553374 0.880535 0.970333 Mg\n0.448497 0.136672 0.323550 Al\n0.043687 0.875340 0.820547 Al\n0.541624 0.871469 0.669384 Ga\n0.947370 0.137332 0.185363 Ga\n0.915817 0.469048 0.358703 Cu\n0.583168 0.508353 0.852058 Cu\n0.078195 0.540333 0.647003 Cu\n0.411620 0.466323 0.147365 Cu\n0.558002 0.279300 0.605247 As\n0.959818 0.732130 0.109844 As\n0.443536 0.730078 0.389067 As\n0.040024 0.268943 0.897502 As\n0.599190 0.113869 0.710796 O\n0.916077 0.892360 0.214858 O\n0.419219 0.904013 0.286544 O\n0.113664 0.110354 0.798096 O\n0.840796 0.378116 0.541506 O\n0.672386 0.663558 0.038287 O\n0.162705 0.640283 0.456985 O\n0.309631 0.375327 0.970429 O\n0.750586 0.238101 0.283434 O\n0.720852 0.809661 0.808897 O\n0.226420 0.776313 0.722716 O\n0.266296 0.225159 0.217266 O\n0.430335 0.435090 0.682255 O\n0.063462 0.562862 0.177515 O\n0.563816 0.572907 0.310272 O\n0.914407 0.427354 0.824139 O\n0.376001 0.171807 0.484738 O\n0.164880 0.833653 0.981467 O\n0.643130 0.822383 0.509861 O\n0.831832 0.127164 0.010225 O\n",
"nsites": 33,
"nelements": 6,
"elements": [
"Mg",
"Al",
"Ga",
"Cu",
"As",
"O"
],
"chemical_system": "Al-As-Cu-Ga-Mg-O",
"density": 4.111231368982404,
"density_atomic": 0.07484868658553165,
"volume": 440.8894999418593,
"volume_molar": 8.045753418957238,
"formula_full": "Mg1 Al2 Ga2 Cu4 As4 O20",
"formula_reduced": "MgAl2Ga2Cu4(AsO5)4",
"formula_anonymous": "AB2C2D4E4F20",
"energy": -211.03154912,
"energy_per_atom": -6.3948954278787875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.29154912,
"band_gap": 0.0091999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.988983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.543000Z",
"spacegroup": 1
},
{
"id": "mp-1223700",
"created_at": "2022-09-04T14:42:46.556186Z",
"structure_string": "Mg1 Al8 Fe3 Si8 H16 O40\n1.0\n10.212879 6.938491 0.000000\n-10.212879 6.938491 0.000000\n0.000000 0.004905 5.177627\nMg Al Fe Si H O\n1 8 3 8 16 40\ndirect\n0.124086 0.875914 0.000000 Mg\n0.461381 0.538619 0.500000 Al\n0.962325 0.037675 0.000000 Al\n0.538655 0.461345 0.000000 Al\n0.039312 0.960688 0.500000 Al\n0.440869 0.942188 0.000845 Al\n0.557340 0.057323 0.500247 Al\n0.942677 0.442660 0.499753 Al\n0.057812 0.559131 0.999155 Al\n0.374684 0.625316 0.000000 Fe\n0.874862 0.125138 0.500000 Fe\n0.625340 0.374660 0.500000 Fe\n0.572828 0.814353 0.334244 Si\n0.685754 0.926912 0.834329 Si\n0.814769 0.573946 0.833658 Si\n0.927935 0.686313 0.332963 Si\n0.426054 0.185231 0.166342 Si\n0.313687 0.072065 0.667037 Si\n0.185647 0.427172 0.665756 Si\n0.073088 0.314246 0.165671 Si\n0.597947 0.676746 0.837006 H\n0.823289 0.901979 0.337635 H\n0.676764 0.598059 0.336212 H\n0.902040 0.823137 0.834745 H\n0.401941 0.323236 0.663788 H\n0.176863 0.097960 0.165255 H\n0.323254 0.402053 0.162994 H\n0.098021 0.176711 0.662365 H\n0.209510 0.614588 0.310781 H\n0.885618 0.290359 0.811744 H\n0.614278 0.209502 0.811214 H\n0.288159 0.885396 0.306536 H\n0.790498 0.385722 0.188786 H\n0.114604 0.711841 0.693464 H\n0.385412 0.790490 0.689219 H\n0.709641 0.114382 0.188256 H\n0.409236 0.792538 0.868182 O\n0.707526 0.090124 0.366996 O\n0.792532 0.409784 0.367551 O\n0.089105 0.710150 0.871318 O\n0.590216 0.207468 0.632449 O\n0.289850 0.910895 0.128682 O\n0.207462 0.590764 0.131818 O\n0.909876 0.292474 0.633004 O\n0.503781 0.905323 0.318827 O\n0.594570 0.995589 0.819044 O\n0.905859 0.505134 0.818278 O\n0.995525 0.594231 0.318806 O\n0.494866 0.094141 0.181722 O\n0.405769 0.004475 0.681194 O\n0.094677 0.496219 0.681173 O\n0.004411 0.405430 0.180956 O\n0.534451 0.601322 0.823499 O\n0.899305 0.964668 0.323652 O\n0.601400 0.534437 0.323419 O\n0.967454 0.897264 0.823455 O\n0.465563 0.398600 0.676581 O\n0.102736 0.032546 0.176545 O\n0.398678 0.465549 0.176501 O\n0.035332 0.100695 0.676348 O\n0.657374 0.833342 0.076175 O\n0.666470 0.842682 0.575745 O\n0.835212 0.659523 0.576354 O\n0.842322 0.666689 0.076711 O\n0.340477 0.164788 0.423646 O\n0.333311 0.157678 0.923289 O\n0.166658 0.342626 0.923825 O\n0.157318 0.333530 0.424255 O\n0.480657 0.681611 0.349653 O\n0.819073 0.018243 0.849174 O\n0.681995 0.481462 0.848490 O\n0.022100 0.818776 0.340626 O\n0.518538 0.318005 0.151510 O\n0.181224 0.977900 0.659374 O\n0.318389 0.519343 0.650347 O\n0.981757 0.180927 0.150826 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Mg",
"Al",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Al-Fe-H-Mg-O-Si",
"density": 2.9157654659551446,
"density_atomic": 0.10357134603653703,
"volume": 733.7936882001065,
"volume_molar": 5.814485367290253,
"formula_full": "Mg1 Al8 Fe3 Si8 H16 O40",
"formula_reduced": "MgAl8Fe3Si8(H2O5)8",
"formula_anonymous": "AB3C8D8E16F40",
"energy": -546.26832814,
"energy_per_atom": -7.187741159736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -512.02032814,
"band_gap": 3.5984,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0005008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.496000Z",
"spacegroup": 5
},
{
"id": "mp-1222235",
"created_at": "2022-09-04T14:46:07.735232Z",
"structure_string": "Mg3 Al12 Fe1 Si4 B4 O36\n1.0\n5.826722 0.000000 0.000000\n0.000000 10.438354 0.000000\n0.000000 0.006195 11.123895\nMg Al Fe Si B O\n3 12 1 4 4 36\ndirect\n0.500000 0.907566 0.219052 Mg\n0.000000 0.407589 0.280812 Mg\n0.000000 0.092167 0.780967 Mg\n0.250072 0.500000 0.499210 Al\n0.749899 0.999884 0.999981 Al\n0.749928 0.500000 0.499210 Al\n0.250101 0.999884 0.999981 Al\n0.500000 0.726462 0.947812 Al\n0.500000 0.773884 0.447844 Al\n0.000000 0.273400 0.052216 Al\n0.000000 0.226323 0.551913 Al\n0.250032 0.999913 0.499994 Al\n0.750051 0.500005 0.000644 Al\n0.749968 0.999913 0.499994 Al\n0.249949 0.500005 0.000644 Al\n0.500000 0.592751 0.718215 Fe\n0.500000 0.935019 0.763741 Si\n0.500000 0.566195 0.263864 Si\n0.000000 0.065965 0.236220 Si\n0.000000 0.432809 0.737140 Si\n0.000000 0.751135 0.500308 B\n0.000000 0.749020 0.000254 B\n0.500000 0.249034 0.499760 B\n0.500000 0.250952 0.999723 B\n0.000000 0.047162 0.599833 O\n0.000000 0.452916 0.099737 O\n0.500000 0.952972 0.400214 O\n0.500000 0.546466 0.903146 O\n0.204109 0.680780 0.000956 O\n0.795753 0.819152 0.501021 O\n0.704442 0.319156 0.998946 O\n0.295730 0.180865 0.498991 O\n0.295558 0.319156 0.998946 O\n0.704270 0.180865 0.498991 O\n0.795891 0.680780 0.000956 O\n0.204247 0.819152 0.501021 O\n0.500000 0.777538 0.790374 O\n0.500000 0.724839 0.288410 O\n0.000000 0.224829 0.211580 O\n0.000000 0.274845 0.711653 O\n0.500000 0.617960 0.519648 O\n0.500000 0.881616 0.022643 O\n0.000000 0.381579 0.477638 O\n0.000000 0.118465 0.977567 O\n0.500000 0.973760 0.620057 O\n0.500000 0.526270 0.120677 O\n0.000000 0.026437 0.379822 O\n0.000000 0.473765 0.879896 O\n0.000000 0.621427 0.496579 O\n0.000000 0.878489 0.996495 O\n0.500000 0.378479 0.503747 O\n0.500000 0.121615 0.003507 O\n0.224883 0.492088 0.669714 O\n0.772338 0.007055 0.170875 O\n0.727835 0.506917 0.329000 O\n0.272019 0.993336 0.829136 O\n0.272165 0.506917 0.329000 O\n0.727981 0.993336 0.829136 O\n0.775117 0.492088 0.669714 O\n0.227662 0.007055 0.170875 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Mg",
"Al",
"Fe",
"Si",
"B",
"O"
],
"chemical_system": "Al-B-Fe-Mg-O-Si",
"density": 2.9061988650973762,
"density_atomic": 0.08868252510218307,
"volume": 676.5707215808969,
"volume_molar": 6.7906735324248855,
"formula_full": "Mg3 Al12 Fe1 Si4 B4 O36",
"formula_reduced": "Mg3Al12FeSi4(BO9)4",
"formula_anonymous": "AB3C4D4E12F36",
"energy": -479.93522191,
"energy_per_atom": -7.998920365166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -452.94722191,
"band_gap": 3.7922,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995882,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.080000Z",
"spacegroup": 6
},
{
"id": "mp-1222184",
"created_at": "2022-09-04T14:40:58.264026Z",
"structure_string": "Mg2 Al12 Fe2 Si4 B4 O36\n1.0\n5.829509 0.000000 0.000000\n0.000000 10.443973 0.000000\n0.000000 0.000000 11.167540\nMg Al Fe Si B O\n2 12 2 4 4 36\ndirect\n0.000000 0.157193 0.719252 Mg\n0.000000 0.842807 0.219252 Mg\n0.749949 0.250065 0.500914 Al\n0.250051 0.749935 0.000914 Al\n0.250051 0.250065 0.500914 Al\n0.749949 0.749935 0.000914 Al\n0.750020 0.749944 0.499251 Al\n0.249980 0.250056 0.999251 Al\n0.249980 0.749944 0.499251 Al\n0.750020 0.250056 0.999251 Al\n0.000000 0.023272 0.947986 Al\n0.000000 0.976728 0.447986 Al\n0.500000 0.476351 0.052217 Al\n0.500000 0.523649 0.552217 Al\n0.500000 0.343093 0.281635 Fe\n0.500000 0.656907 0.781635 Fe\n0.000000 0.816637 0.763172 Si\n0.000000 0.183363 0.263172 Si\n0.500000 0.685536 0.235748 Si\n0.500000 0.314464 0.735748 Si\n0.500000 0.998942 0.500157 B\n0.500000 0.001058 0.000157 B\n0.000000 0.500980 0.499814 B\n0.000000 0.499020 0.999814 B\n0.000000 0.131607 0.522145 O\n0.000000 0.868393 0.022145 O\n0.500000 0.367678 0.480484 O\n0.500000 0.632322 0.980484 O\n0.728196 0.255754 0.670871 O\n0.271804 0.744246 0.170871 O\n0.224956 0.242684 0.330530 O\n0.775044 0.757316 0.830530 O\n0.775044 0.242684 0.330530 O\n0.224956 0.757316 0.830530 O\n0.271804 0.255754 0.670871 O\n0.728196 0.744246 0.170871 O\n0.500000 0.703202 0.596364 O\n0.500000 0.296798 0.096364 O\n0.000000 0.797500 0.400724 O\n0.000000 0.202500 0.900724 O\n0.000000 0.776315 0.620670 O\n0.000000 0.223685 0.120670 O\n0.500000 0.723955 0.378844 O\n0.500000 0.276045 0.878844 O\n0.704378 0.069086 0.000958 O\n0.295622 0.930914 0.500958 O\n0.204060 0.430807 0.999101 O\n0.795940 0.569193 0.499101 O\n0.795940 0.430807 0.999101 O\n0.204060 0.569193 0.499101 O\n0.295622 0.069086 0.000958 O\n0.704378 0.930914 0.500958 O\n0.500000 0.128514 0.496086 O\n0.500000 0.871486 0.996086 O\n0.000000 0.371488 0.503636 O\n0.000000 0.628512 0.003636 O\n0.000000 0.974749 0.788899 O\n0.000000 0.025251 0.288899 O\n0.500000 0.528020 0.208918 O\n0.500000 0.471980 0.708918 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Mg",
"Al",
"Fe",
"Si",
"B",
"O"
],
"chemical_system": "Al-B-Fe-Mg-O-Si",
"density": 2.968929383796746,
"density_atomic": 0.08824620060617869,
"volume": 679.9159577165865,
"volume_molar": 6.824249337232487,
"formula_full": "Mg2 Al12 Fe2 Si4 B4 O36",
"formula_reduced": "MgAl6FeSi2(BO9)2",
"formula_anonymous": "ABC2D2E6F18",
"energy": -483.4455124000001,
"energy_per_atom": -8.057425206666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.2015124,
"band_gap": 3.727300000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9995284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.438000Z",
"spacegroup": 26
}
]
}