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=-energy_per_atom&page=10122",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=10120",
"results": [
{
"id": "mp-31756",
"created_at": "2022-09-04T14:42:19.887109Z",
"structure_string": "Ba2 Fe1 Re1 O6\n1.0\n4.997264 -0.007304 -2.884748\n-3.329963 4.713579 -0.001318\n-0.004581 0.006847 5.771112\nBa Fe Re O\n2 1 1 6\ndirect\n0.499998 0.249990 0.750006 Ba\n0.500002 0.750009 0.249993 Ba\n0.000001 0.000001 0.999999 Fe\n0.000000 0.500002 0.500002 Re\n0.000003 0.743141 0.743139 O\n0.999997 0.256859 0.256860 O\n0.484999 0.742502 0.742502 O\n0.000000 0.742622 0.257379 O\n0.515001 0.257497 0.257498 O\n0.999999 0.257377 0.742621 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Fe",
"Re",
"O"
],
"chemical_system": "Ba-Fe-O-Re",
"density": 7.491925992678261,
"density_atomic": 0.07363678175081873,
"volume": 135.80169804051513,
"volume_molar": 8.178169410469984,
"formula_full": "Ba2 Fe1 Re1 O6",
"formula_reduced": "Ba2FeReO6",
"formula_anonymous": "ABC2D6",
"energy": -79.30300586,
"energy_per_atom": -7.9303005859999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.92500586,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.602000Z",
"spacegroup": 225
},
{
"id": "mp-1029375",
"created_at": "2022-09-04T14:46:25.928973Z",
"structure_string": "Ba1 C1 N2\n1.0\n5.310687 -2.169985 0.000000\n5.310687 2.169985 0.000000\n4.424016 0.000000 3.652439\nBa C N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 C\n0.419793 0.419793 0.419793 N\n0.580207 0.580207 0.580207 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"C",
"N"
],
"chemical_system": "Ba-C-N",
"density": 3.4983445382072493,
"density_atomic": 0.04751596859188749,
"volume": 84.18222586086415,
"volume_molar": 12.673930340605903,
"formula_full": "Ba1 C1 N2",
"formula_reduced": "BaCN2",
"formula_anonymous": "ABC2",
"energy": -31.72122418,
"energy_per_atom": -7.930306045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.99922418,
"band_gap": 2.8508,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.01e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.726000Z",
"spacegroup": 166
},
{
"id": "mp-771146",
"created_at": "2022-09-04T14:40:15.572875Z",
"structure_string": "Li4 Ti2 Mn6 O16\n1.0\n2.867035 -4.965850 0.000000\n2.867035 4.965850 0.000000\n0.000000 0.000000 9.472382\nLi Ti Mn O\n4 2 6 16\ndirect\n0.333333 0.666667 0.897134 Li\n0.000000 0.000000 0.995118 Li\n0.000000 0.000000 0.495118 Li\n0.666667 0.333333 0.397134 Li\n0.333333 0.666667 0.494699 Ti\n0.666667 0.333333 0.994699 Ti\n0.171165 0.342330 0.215212 Mn\n0.657670 0.828835 0.215212 Mn\n0.171165 0.828835 0.215212 Mn\n0.828835 0.171165 0.715212 Mn\n0.342330 0.171165 0.715212 Mn\n0.828835 0.657670 0.715212 Mn\n0.165700 0.331401 0.598553 O\n0.480799 0.519201 0.337106 O\n0.333333 0.666667 0.107189 O\n0.000000 0.000000 0.307932 O\n0.000000 0.000000 0.807932 O\n0.668599 0.834300 0.598553 O\n0.038402 0.519201 0.337106 O\n0.480799 0.961598 0.337106 O\n0.834300 0.165700 0.098553 O\n0.165700 0.834300 0.598553 O\n0.519201 0.038402 0.837106 O\n0.961598 0.480799 0.837106 O\n0.666667 0.333333 0.607189 O\n0.331401 0.165700 0.098553 O\n0.519201 0.480799 0.837106 O\n0.834300 0.668599 0.098553 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 4.36567097284188,
"density_atomic": 0.10381072882446722,
"volume": 269.7216397290206,
"volume_molar": 5.801077430236323,
"formula_full": "Li4 Ti2 Mn6 O16",
"formula_reduced": "Li2TiMn3O8",
"formula_anonymous": "AB2C3D8",
"energy": -222.0509044,
"energy_per_atom": -7.930389442857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.0509044,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0017408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.096000Z",
"spacegroup": 186
},
{
"id": "mp-557757",
"created_at": "2022-09-04T14:45:52.778322Z",
"structure_string": "Al12 P12 O48\n1.0\n5.229922 12.758396 0.000000\n-5.229922 12.758396 0.000000\n0.000000 6.378213 11.157773\nAl P O\n12 12 48\ndirect\n0.566099 0.566099 0.310464 Al\n0.110830 0.663549 0.486052 Al\n0.204827 0.204827 0.667447 Al\n0.655609 0.655609 0.787849 Al\n0.336451 0.889170 0.513948 Al\n0.716707 0.283293 0.000000 Al\n0.889170 0.336451 0.513948 Al\n0.795173 0.795173 0.332553 Al\n0.663549 0.110830 0.486052 Al\n0.344391 0.344391 0.212151 Al\n0.433901 0.433901 0.689536 Al\n0.283293 0.716707 0.000000 Al\n0.339715 0.339715 0.604262 P\n0.887136 0.331712 0.760257 P\n0.791905 0.791905 0.585225 P\n0.569215 0.569215 0.057848 P\n0.660285 0.660285 0.395738 P\n0.280398 0.719602 0.500000 P\n0.430785 0.430785 0.942152 P\n0.668288 0.112864 0.239743 P\n0.112864 0.668288 0.239743 P\n0.208095 0.208095 0.414775 P\n0.719602 0.280398 0.500000 P\n0.331712 0.887136 0.760257 P\n0.948582 0.707949 0.577195 O\n0.519337 0.756613 0.476934 O\n0.761916 0.490664 0.754732 O\n0.653559 0.412751 0.063618 O\n0.635607 0.635607 0.308025 O\n0.697721 0.974898 0.262457 O\n0.611562 0.340828 0.613232 O\n0.270498 0.270498 0.678110 O\n0.896092 0.286765 0.664357 O\n0.292051 0.051418 0.422805 O\n0.412751 0.653559 0.063618 O\n0.729502 0.729502 0.321890 O\n0.025102 0.302279 0.737543 O\n0.340828 0.611562 0.613232 O\n0.865871 0.245319 0.884552 O\n0.368851 0.368851 0.057998 O\n0.580350 0.580350 0.164027 O\n0.974898 0.697721 0.262457 O\n0.224642 0.224642 0.515198 O\n0.707949 0.948582 0.577195 O\n0.134129 0.754681 0.115448 O\n0.490664 0.761916 0.754732 O\n0.480663 0.243387 0.523066 O\n0.631149 0.631149 0.942002 O\n0.103908 0.713235 0.335643 O\n0.051418 0.292051 0.422805 O\n0.734093 0.734093 0.707423 O\n0.756613 0.519337 0.476934 O\n0.265907 0.265907 0.292577 O\n0.509336 0.238084 0.245268 O\n0.388438 0.659172 0.386768 O\n0.364393 0.364393 0.691975 O\n0.587249 0.346441 0.936382 O\n0.286765 0.896092 0.664357 O\n0.245319 0.865871 0.884552 O\n0.753891 0.144305 0.507487 O\n0.754681 0.134129 0.115448 O\n0.246109 0.855695 0.492513 O\n0.302279 0.025102 0.737543 O\n0.243387 0.480663 0.523066 O\n0.713235 0.103908 0.335643 O\n0.659172 0.388438 0.386768 O\n0.238084 0.509336 0.245268 O\n0.855695 0.246109 0.492513 O\n0.144305 0.753891 0.507487 O\n0.775358 0.775358 0.484802 O\n0.346441 0.587249 0.936382 O\n0.419650 0.419650 0.835973 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.632013214404195,
"density_atomic": 0.048354142891383796,
"volume": 1489.0140884459695,
"volume_molar": 12.45423949200655,
"formula_full": "Al12 P12 O48",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -570.98958104,
"energy_per_atom": -7.930410847777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -538.01358104,
"band_gap": 5.6583000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.327000Z",
"spacegroup": 12
},
{
"id": "mp-9167",
"created_at": "2022-09-04T14:39:08.588856Z",
"structure_string": "Sr4 C4 N8\n1.0\n4.001494 0.000000 0.000000\n0.000000 5.438244 0.000000\n0.000000 0.000000 12.566052\nSr C N\n4 4 8\ndirect\n0.250000 0.386132 0.630422 Sr\n0.750000 0.613868 0.369578 Sr\n0.750000 0.886132 0.869578 Sr\n0.250000 0.113868 0.130422 Sr\n0.750000 0.884289 0.623033 C\n0.250000 0.384289 0.876967 C\n0.750000 0.615711 0.123033 C\n0.250000 0.115711 0.376967 C\n0.250000 0.316682 0.423343 N\n0.250000 0.183318 0.923343 N\n0.750000 0.683318 0.576657 N\n0.750000 0.816682 0.076657 N\n0.250000 0.918025 0.327533 N\n0.750000 0.081975 0.672467 N\n0.750000 0.418025 0.172467 N\n0.250000 0.581975 0.827533 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"C",
"N"
],
"chemical_system": "C-N-Sr",
"density": 3.1004884823342738,
"density_atomic": 0.058511370511690766,
"volume": 273.4511234325497,
"volume_molar": 10.29225722681843,
"formula_full": "Sr4 C4 N8",
"formula_reduced": "SrCN2",
"formula_anonymous": "ABC2",
"energy": -126.8888691,
"energy_per_atom": -7.93055431875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.0008691,
"band_gap": 3.6025000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.841000Z",
"spacegroup": 62
},
{
"id": "mp-695259",
"created_at": "2022-09-04T14:48:08.267282Z",
"structure_string": "Ba6 Li2 Ti10 Sb6 O42\n1.0\n9.189259 0.000000 0.000000\n4.589421 7.972149 0.000000\n0.025714 0.014896 11.775443\nBa Li Ti Sb O\n6 2 10 6 42\ndirect\n0.601437 0.399856 0.752205 Ba\n0.993430 0.402656 0.245390 Ba\n0.998643 0.595328 0.755294 Ba\n0.402394 0.999199 0.747001 Ba\n0.597319 0.997703 0.252478 Ba\n0.400677 0.599526 0.248227 Ba\n0.993290 0.001919 0.258748 Li\n0.006634 0.998152 0.755418 Li\n0.260836 0.747545 0.593754 Ti\n0.664357 0.670582 0.998343 Ti\n0.996019 0.261584 0.586820 Ti\n0.993773 0.260433 0.903101 Ti\n0.251782 0.008486 0.412575 Ti\n0.998955 0.738524 0.092948 Ti\n0.265137 0.738325 0.906120 Ti\n0.741348 0.010533 0.592714 Ti\n0.744994 0.262679 0.096394 Ti\n0.742085 0.263962 0.411289 Ti\n0.663367 0.672311 0.498708 Sb\n0.246408 0.997130 0.084813 Sb\n0.999264 0.751463 0.417218 Sb\n0.332502 0.336434 0.501495 Sb\n0.334632 0.330554 0.000831 Sb\n0.754598 0.996729 0.916785 Sb\n0.209140 0.791879 0.749067 O\n0.208242 0.995757 0.917455 O\n0.486459 0.680732 0.900024 O\n0.489930 0.681166 0.606034 O\n0.477351 0.830265 0.396997 O\n0.491654 0.829382 0.099400 O\n0.794180 0.196607 0.929473 O\n0.785266 0.213867 0.568801 O\n0.690271 0.481861 0.100807 O\n0.679709 0.490500 0.396336 O\n0.825873 0.477730 0.897082 O\n0.833353 0.491474 0.599050 O\n0.007085 0.198952 0.070410 O\n0.001802 0.210422 0.429016 O\n0.684894 0.825886 0.893954 O\n0.674113 0.845741 0.593201 O\n0.996475 0.207651 0.746118 O\n0.839140 0.676026 0.092431 O\n0.825583 0.685110 0.388572 O\n0.212799 0.993037 0.569293 O\n0.201994 0.998128 0.250767 O\n0.167386 0.317040 0.602819 O\n0.165882 0.316707 0.901108 O\n0.005521 0.788926 0.250285 O\n0.322906 0.165728 0.400241 O\n0.320857 0.166761 0.108354 O\n0.995225 0.798542 0.927483 O\n0.993943 0.792766 0.583408 O\n0.164458 0.507734 0.393807 O\n0.175359 0.513212 0.104006 O\n0.315169 0.519732 0.599783 O\n0.314754 0.512815 0.896970 O\n0.212786 0.793600 0.069931 O\n0.198777 0.788658 0.429104 O\n0.510729 0.165452 0.894006 O\n0.512392 0.175019 0.605453 O\n0.518828 0.313108 0.100641 O\n0.516308 0.315490 0.397943 O\n0.793418 0.007655 0.749553 O\n0.796194 0.992044 0.083418 O\n0.804506 0.994214 0.426697 O\n0.795405 0.211014 0.252031 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Ti",
"Sb",
"O"
],
"chemical_system": "Ba-Li-O-Sb-Ti",
"density": 5.233990687897723,
"density_atomic": 0.07650869275373672,
"volume": 862.6470747897667,
"volume_molar": 7.871185016039731,
"formula_full": "Ba6 Li2 Ti10 Sb6 O42",
"formula_reduced": "Ba3LiTi5(SbO7)3",
"formula_anonymous": "AB3C3D5E21",
"energy": -523.4179563600001,
"energy_per_atom": -7.930575096363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.56395636,
"band_gap": 2.3328,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.01e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.561000Z",
"spacegroup": 1
},
{
"id": "mp-705889",
"created_at": "2022-09-04T14:41:12.688288Z",
"structure_string": "Cs8 Zr6 Mn2 P12 O48\n1.0\n10.506859 0.000000 0.000000\n0.000000 10.509579 0.000000\n0.000000 0.001703 10.514298\nCs Zr Mn P O\n8 6 2 12 48\ndirect\n0.067142 0.185463 0.066343 Cs\n0.789479 0.044453 0.717112 Cs\n0.289479 0.955547 0.282888 Cs\n0.567142 0.814537 0.933657 Cs\n0.928812 0.676565 0.428011 Cs\n0.209953 0.535562 0.797574 Cs\n0.709953 0.464438 0.202426 Cs\n0.428812 0.323435 0.571989 Cs\n0.414321 0.166983 0.914013 Zr\n0.640587 0.110146 0.357252 Zr\n0.140587 0.889854 0.642748 Zr\n0.914321 0.833017 0.085987 Zr\n0.587433 0.659853 0.587830 Zr\n0.087433 0.340147 0.412170 Zr\n0.356067 0.604448 0.142068 Mn\n0.856067 0.395552 0.857932 Mn\n0.125061 0.208322 0.727738 P\n0.729180 0.123740 0.041664 P\n0.957779 0.022017 0.374740 P\n0.457779 0.977983 0.625260 P\n0.229180 0.876260 0.958336 P\n0.625061 0.791678 0.272262 P\n0.875899 0.706135 0.769950 P\n0.271168 0.627219 0.456282 P\n0.043595 0.519366 0.122827 P\n0.543595 0.480634 0.877173 P\n0.771168 0.372781 0.543718 P\n0.375899 0.293865 0.230050 P\n0.359174 0.240078 0.092317 O\n0.256534 0.221234 0.797745 O\n0.799678 0.223676 0.965504 O\n0.476302 0.206210 0.298118 O\n0.725433 0.160928 0.185683 O\n0.008686 0.159614 0.359130 O\n0.589278 0.106913 0.992645 O\n0.089139 0.064151 0.723617 O\n0.536745 0.047971 0.521542 O\n0.474913 0.051627 0.752445 O\n0.815885 0.022601 0.414925 O\n0.799050 0.992576 0.029513 O\n0.299050 0.007424 0.970487 O\n0.315885 0.977399 0.585075 O\n0.974913 0.948373 0.247555 O\n0.036745 0.952029 0.478458 O\n0.589139 0.935849 0.276383 O\n0.089278 0.893087 0.007355 O\n0.508686 0.840386 0.640870 O\n0.225433 0.839072 0.814317 O\n0.976302 0.793790 0.701882 O\n0.299678 0.776324 0.034496 O\n0.756534 0.778766 0.202255 O\n0.859174 0.759922 0.907683 O\n0.642368 0.742047 0.411395 O\n0.747100 0.725486 0.697122 O\n0.202387 0.727844 0.543008 O\n0.524521 0.716729 0.200959 O\n0.266866 0.671215 0.318810 O\n0.990855 0.659747 0.142109 O\n0.408556 0.609968 0.510308 O\n0.920901 0.568941 0.765005 O\n0.458753 0.549911 0.971484 O\n0.528872 0.549082 0.742719 O\n0.182895 0.518713 0.083065 O\n0.198633 0.497919 0.476056 O\n0.698633 0.502081 0.523944 O\n0.682895 0.481287 0.916935 O\n0.028872 0.450918 0.257281 O\n0.958753 0.450089 0.028516 O\n0.420901 0.431059 0.234995 O\n0.908556 0.390032 0.489692 O\n0.490855 0.340253 0.857891 O\n0.766866 0.328785 0.681190 O\n0.024521 0.283271 0.799041 O\n0.702387 0.272156 0.456992 O\n0.247100 0.274514 0.302878 O\n0.142368 0.257953 0.588605 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Cs",
"Zr",
"Mn",
"P",
"O"
],
"chemical_system": "Cs-Mn-O-P-Zr",
"density": 4.090673852509968,
"density_atomic": 0.06545986227549212,
"volume": 1161.0168026347048,
"volume_molar": 9.199745539725436,
"formula_full": "Cs8 Zr6 Mn2 P12 O48",
"formula_reduced": "Cs4Zr3Mn(PO4)6",
"formula_anonymous": "AB3C4D6E24",
"energy": -602.73028407,
"energy_per_atom": -7.930661632500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -566.41828407,
"band_gap": 2.7516000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9978858,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.448000Z",
"spacegroup": 4
},
{
"id": "mp-43114",
"created_at": "2022-09-04T14:41:23.453164Z",
"structure_string": "Ca6 Ti2 Al4 Si6 O26 F4\n1.0\n5.422948 0.000000 0.000000\n1.790454 6.847985 0.000000\n0.720651 1.411526 14.734466\nCa Ti Al Si O F\n6 2 4 6 26 4\ndirect\n0.613411 0.474160 0.774988 Ca\n0.281414 0.802640 0.446098 Ca\n0.940547 0.140933 0.112319 Ca\n0.718586 0.197360 0.553902 Ca\n0.386589 0.525840 0.225012 Ca\n0.059453 0.859067 0.887681 Ca\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.166477 0.331997 0.664294 Al\n0.166704 0.832679 0.665061 Al\n0.833523 0.668003 0.335706 Al\n0.833296 0.167321 0.334939 Al\n0.588216 0.976879 0.766910 Si\n0.252057 0.312604 0.438668 Si\n0.922099 0.644944 0.110677 Si\n0.747943 0.687396 0.561332 Si\n0.411784 0.023121 0.233090 Si\n0.077901 0.355056 0.889323 Si\n0.456889 0.814870 0.586271 O\n0.503612 0.184613 0.699864 O\n0.121094 0.150788 0.256623 O\n0.283320 0.361394 0.543331 O\n0.377648 0.842923 0.764393 O\n0.170809 0.520437 0.371220 O\n0.957840 0.821207 0.565056 O\n0.046711 0.301879 0.785803 O\n0.796198 0.496055 0.914342 O\n0.953289 0.698121 0.214197 O\n0.042160 0.178793 0.434944 O\n0.853098 0.845590 0.039733 O\n0.829191 0.479563 0.628780 O\n0.622352 0.157077 0.235607 O\n0.716680 0.638606 0.456669 O\n0.596735 0.226928 0.021977 O\n0.878906 0.849212 0.743377 O\n0.619071 0.030804 0.871065 O\n0.712613 0.512393 0.107543 O\n0.496388 0.815387 0.300136 O\n0.287387 0.487607 0.892457 O\n0.380929 0.969196 0.128935 O\n0.543111 0.185130 0.413729 O\n0.403265 0.773072 0.978023 O\n0.146902 0.154410 0.960267 O\n0.203802 0.503945 0.085658 O\n0.255328 0.559650 0.687710 F\n0.921803 0.894954 0.359244 F\n0.078197 0.105046 0.640756 F\n0.744672 0.440350 0.312290 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Ca",
"Ti",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-Ca-F-O-Si-Ti",
"density": 3.3521931233289686,
"density_atomic": 0.08772201439106406,
"volume": 547.1830569920154,
"volume_molar": 6.865027897277123,
"formula_full": "Ca6 Ti2 Al4 Si6 O26 F4",
"formula_reduced": "Ca3TiAl2Si3O13F2",
"formula_anonymous": "AB2C2D3E3F13",
"energy": -380.6720721,
"energy_per_atom": -7.93066816875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.9620721,
"band_gap": 3.0993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0058458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.798000Z",
"spacegroup": 2
},
{
"id": "mp-548598",
"created_at": "2022-09-04T14:40:42.948093Z",
"structure_string": "U1 Bi2 O6\n1.0\n1.948311 -3.374573 0.000000\n1.948311 3.374573 0.000000\n0.000000 0.000000 9.760119\nU Bi O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 U\n0.666667 0.333333 0.342741 Bi\n0.333333 0.666667 0.657259 Bi\n0.666667 0.333333 0.580690 O\n0.333333 0.666667 0.419310 O\n0.666667 0.333333 0.955383 O\n0.333333 0.666667 0.044617 O\n0.000000 0.000000 0.209708 O\n0.000000 0.000000 0.790292 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"U",
"Bi",
"O"
],
"chemical_system": "Bi-O-U",
"density": 9.729638349116847,
"density_atomic": 0.07012619758664401,
"volume": 128.34005421269424,
"volume_molar": 8.587576351276397,
"formula_full": "U1 Bi2 O6",
"formula_reduced": "U(BiO3)2",
"formula_anonymous": "AB2C6",
"energy": -71.37611732,
"energy_per_atom": -7.930679702222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.25411732,
"band_gap": 1.593,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000185,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.314000Z",
"spacegroup": 164
},
{
"id": "mp-1220722",
"created_at": "2022-09-04T14:47:54.968754Z",
"structure_string": "Na2 Yb2 Ti2 Nb2 O12 F2\n1.0\n-3.593720 3.755330 5.178886\n3.593720 -3.755330 5.178886\n3.593720 3.755330 -5.178886\nNa Yb Ti Nb O F\n2 2 2 2 12 2\ndirect\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.926378 0.176378 0.750000 O\n0.319419 0.569419 0.750000 O\n0.937677 0.579972 0.764514 O\n0.315458 0.173163 0.735486 O\n0.937677 0.173163 0.357705 O\n0.315458 0.579972 0.142295 O\n0.073622 0.823622 0.250000 O\n0.680581 0.430581 0.250000 O\n0.062323 0.420028 0.235486 O\n0.684542 0.826837 0.264514 O\n0.062323 0.826837 0.642295 O\n0.684542 0.420028 0.857705 O\n0.633754 0.883754 0.750000 F\n0.366246 0.116246 0.250000 F\n",
"nsites": 22,
"nelements": 6,
"elements": [
"Na",
"Yb",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-Na-Nb-O-Ti-Yb",
"density": 5.36703794381446,
"density_atomic": 0.07869261818304298,
"volume": 279.568789398097,
"volume_molar": 7.652739099355164,
"formula_full": "Na2 Yb2 Ti2 Nb2 O12 F2",
"formula_reduced": "NaYbTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -174.4759493,
"energy_per_atom": -7.930724968181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.3079493,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0011035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.877000Z",
"spacegroup": 74
},
{
"id": "mp-1208851",
"created_at": "2022-09-04T14:39:33.636365Z",
"structure_string": "Sr4 Gd2 Bi2 O12\n1.0\n4.898416 0.000000 -3.429349\n0.000000 6.141597 0.000000\n4.904358 0.000000 7.007466\nSr Gd Bi O\n4 2 2 12\ndirect\n0.012520 0.453323 0.252135 Sr\n0.987480 0.546677 0.747865 Sr\n0.487480 0.953323 0.247865 Sr\n0.512520 0.046677 0.752135 Sr\n0.000000 0.000000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.903204 0.038841 0.241201 O\n0.096796 0.961159 0.758799 O\n0.596796 0.538841 0.258799 O\n0.403204 0.461159 0.741201 O\n0.195137 0.714247 0.055143 O\n0.804863 0.285753 0.944857 O\n0.304863 0.214247 0.444857 O\n0.695137 0.785753 0.555143 O\n0.289163 0.197091 0.047872 O\n0.710837 0.802909 0.952128 O\n0.210837 0.697091 0.452128 O\n0.789163 0.302909 0.547872 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Gd",
"Bi",
"O"
],
"chemical_system": "Bi-Gd-O-Sr",
"density": 6.7399803409315435,
"density_atomic": 0.063672508665156,
"volume": 314.10730343886627,
"volume_molar": 9.457991975264424,
"formula_full": "Sr4 Gd2 Bi2 O12",
"formula_reduced": "Sr2GdBiO6",
"formula_anonymous": "ABC2D6",
"energy": -158.61474762,
"energy_per_atom": -7.930737381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.37074762,
"band_gap": 1.5339,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9998137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.970000Z",
"spacegroup": 14
},
{
"id": "mp-1225766",
"created_at": "2022-09-04T14:40:19.542131Z",
"structure_string": "Dy3 Th3 Fe18\n1.0\n-2.572847 -4.456301 0.000000\n2.572847 -4.456301 0.000000\n0.000000 2.970868 16.575764\nDy Th Fe\n3 3 18\ndirect\n0.428834 0.428834 0.286502 Dy\n0.929477 0.929477 0.788432 Dy\n0.071116 0.071116 0.213349 Dy\n0.570819 0.570819 0.712457 Th\n0.000051 0.000051 0.000152 Th\n0.499307 0.499307 0.497921 Th\n0.459464 0.958488 0.376441 Fe\n0.959389 0.458884 0.877157 Fe\n0.958488 0.958488 0.376441 Fe\n0.458884 0.458884 0.877157 Fe\n0.958488 0.459464 0.376441 Fe\n0.458884 0.959389 0.877157 Fe\n0.040476 0.541497 0.123470 Fe\n0.541339 0.040881 0.623102 Fe\n0.541497 0.541497 0.123470 Fe\n0.040881 0.040881 0.623102 Fe\n0.541497 0.040476 0.123470 Fe\n0.040881 0.541339 0.623102 Fe\n0.333402 0.333402 0.000207 Fe\n0.833666 0.833666 0.500998 Fe\n0.166469 0.166469 0.499408 Fe\n0.666334 0.666334 0.999001 Fe\n0.750020 0.750020 0.250059 Fe\n0.250334 0.250334 0.751002 Fe\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Dy",
"Th",
"Fe"
],
"chemical_system": "Dy-Fe-Th",
"density": 9.56242290037736,
"density_atomic": 0.06314212782421345,
"volume": 380.0948879457399,
"volume_molar": 9.537437155690304,
"formula_full": "Dy3 Th3 Fe18",
"formula_reduced": "DyThFe6",
"formula_anonymous": "ABC6",
"energy": -190.3380009,
"energy_per_atom": -7.9307500375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.3380009,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.4803323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.147000Z",
"spacegroup": 160
}
]
}