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=-nelements&page=64",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=62",
"results": [
{
"id": "mp-1177768",
"created_at": "2022-09-04T14:43:17.274486Z",
"structure_string": "Li4 V2 Fe2 P4 H4 O20\n1.0\n4.740535 -1.933537 4.724984\n-2.064062 7.097945 0.030394\n-6.103287 -1.936900 4.778510\nLi V Fe P H O\n4 2 2 4 4 20\ndirect\n0.570157 0.824330 0.175074 Li\n0.070243 0.824457 0.675070 Li\n0.429851 0.175670 0.824916 Li\n0.929749 0.175521 0.324930 Li\n0.499958 0.999977 0.500004 V\n0.999976 0.999984 0.999977 V\n0.000107 0.500038 0.000117 Fe\n0.500057 0.500183 0.499991 Fe\n0.518771 0.232055 0.157462 P\n0.018721 0.232080 0.657453 P\n0.481225 0.767949 0.842534 P\n0.981276 0.767933 0.342538 P\n0.209849 0.340762 0.150332 H\n0.709842 0.340764 0.650227 H\n0.790159 0.659197 0.849669 H\n0.290124 0.659224 0.349751 H\n0.442419 0.722869 0.395279 O\n0.942451 0.722883 0.895212 O\n0.557559 0.277156 0.604685 O\n0.057551 0.277090 0.104792 O\n0.465046 0.379774 0.261420 O\n0.965052 0.379794 0.761469 O\n0.534938 0.620232 0.738564 O\n0.034960 0.620208 0.238548 O\n0.323408 0.659394 0.980092 O\n0.823417 0.659467 0.480069 O\n0.676607 0.340586 0.019906 O\n0.176579 0.340522 0.519909 O\n0.312537 0.072746 0.058391 O\n0.812542 0.072727 0.558303 O\n0.687442 0.927224 0.941620 O\n0.187434 0.927234 0.441700 O\n0.611936 0.118088 0.273379 O\n0.111938 0.118085 0.773364 O\n0.388056 0.881901 0.726626 O\n0.888061 0.881899 0.226629 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.127689038555305,
"density_atomic": 0.09837824196278872,
"volume": 365.9345733543083,
"volume_molar": 6.121415304694972,
"formula_full": "Li4 V2 Fe2 P4 H4 O20",
"formula_reduced": "Li2VFeP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -262.18089297,
"energy_per_atom": -7.2828025825000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.52889297,
"band_gap": 1.8858000000000008,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.63e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.791000Z",
"spacegroup": 2
},
{
"id": "mp-1193229",
"created_at": "2022-09-04T14:41:06.248187Z",
"structure_string": "Mn1 H12 C8 S2 N2 O2\n1.0\n5.914007 0.000000 0.000000\n-0.922498 8.200480 0.000000\n-1.221846 -2.819028 7.845904\nMn H C S N O\n1 12 8 2 2 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.897934 0.265857 0.608267 H\n0.102066 0.734143 0.391733 H\n0.948960 0.290901 0.829988 H\n0.051040 0.709099 0.170012 H\n0.872308 0.080403 0.678367 H\n0.127692 0.919597 0.321633 H\n0.471542 0.996418 0.762493 H\n0.528458 0.003582 0.237507 H\n0.611898 0.169263 0.947352 H\n0.388102 0.830737 0.052648 H\n0.323444 0.173293 0.847222 H\n0.676556 0.826707 0.152778 H\n0.912077 0.342612 0.307926 C\n0.087923 0.657388 0.692074 C\n0.593847 0.225416 0.714903 C\n0.406153 0.774584 0.285097 C\n0.842620 0.214934 0.703867 C\n0.157380 0.785066 0.296133 C\n0.491672 0.137687 0.825353 C\n0.508328 0.862313 0.174647 C\n0.853680 0.712071 0.759465 S\n0.146320 0.287929 0.240535 S\n0.739370 0.379943 0.355266 N\n0.260630 0.620057 0.644734 N\n0.474533 0.302059 0.638380 O\n0.525467 0.697941 0.361620 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O-S",
"density": 1.2536082931360355,
"density_atomic": 0.07095772226332103,
"volume": 380.50826800505473,
"volume_molar": 8.48694203803794,
"formula_full": "Mn1 H12 C8 S2 N2 O2",
"formula_reduced": "MnH12C8S2(NO)2",
"formula_anonymous": "AB2C2D2E8F12",
"energy": -168.42009051000002,
"energy_per_atom": -6.237781130000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.65009051,
"band_gap": 2.5994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0054126,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.711000Z",
"spacegroup": 2
},
{
"id": "mp-764912",
"created_at": "2022-09-04T14:41:06.303096Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n10.479273 0.000000 0.037301\n0.000000 6.081369 0.000000\n0.047744 0.000000 14.333826\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.999268 0.499795 0.665328 Li\n0.996193 0.997727 0.000997 Li\n0.996193 0.502273 0.000997 Li\n0.998183 0.001047 0.333434 Li\n0.998183 0.498953 0.333434 Li\n0.999268 0.000205 0.665328 Li\n0.501974 0.999913 0.500142 Li\n0.501974 0.500087 0.500142 Li\n0.502049 0.999396 0.166365 Li\n0.502049 0.500604 0.166365 Li\n0.501746 0.999351 0.833241 Li\n0.501746 0.500649 0.833241 Li\n0.217990 0.750000 0.161504 Mn\n0.218166 0.750000 0.827357 Mn\n0.281699 0.250000 0.994809 Mn\n0.283939 0.250000 0.330139 Mn\n0.217784 0.750000 0.495580 Fe\n0.280014 0.250000 0.661607 Fe\n0.720822 0.750000 0.006412 Fe\n0.719456 0.750000 0.338798 Fe\n0.717662 0.750000 0.670045 Co\n0.782260 0.250000 0.838347 Co\n0.779769 0.250000 0.505224 Co\n0.778333 0.250000 0.169819 Co\n0.092926 0.250000 0.805306 P\n0.090156 0.250000 0.139294 P\n0.093271 0.250000 0.474326 P\n0.406368 0.750000 0.306033 P\n0.405210 0.750000 0.638591 P\n0.407105 0.750000 0.972053 P\n0.599281 0.250000 0.360551 P\n0.598491 0.250000 0.028215 P\n0.598405 0.250000 0.693479 P\n0.902235 0.750000 0.860001 P\n0.902645 0.750000 0.194418 P\n0.902503 0.750000 0.526673 P\n0.040189 0.750000 0.235092 O\n0.040188 0.750000 0.567076 O\n0.039316 0.750000 0.901367 O\n0.096996 0.250000 0.581261 O\n0.097810 0.250000 0.912267 O\n0.095699 0.250000 0.246709 O\n0.160017 0.047740 0.093894 O\n0.160017 0.452260 0.093894 O\n0.163666 0.046562 0.429774 O\n0.163666 0.453438 0.429774 O\n0.163671 0.049178 0.759060 O\n0.163671 0.450822 0.759060 O\n0.336029 0.546520 0.593796 O\n0.336029 0.953480 0.593796 O\n0.337907 0.546969 0.261040 O\n0.337907 0.953031 0.261040 O\n0.337419 0.547404 0.927365 O\n0.337419 0.952596 0.927365 O\n0.400548 0.750000 0.413805 O\n0.401634 0.750000 0.079465 O\n0.400261 0.750000 0.745620 O\n0.462372 0.250000 0.402395 O\n0.460584 0.250000 0.069262 O\n0.459865 0.250000 0.733355 O\n0.545003 0.750000 0.266088 O\n0.545001 0.750000 0.931845 O\n0.544044 0.750000 0.598173 O\n0.603802 0.250000 0.253250 O\n0.603623 0.250000 0.920695 O\n0.603025 0.250000 0.585857 O\n0.667987 0.047001 0.073718 O\n0.668907 0.046529 0.405921 O\n0.667985 0.046147 0.738495 O\n0.667985 0.453853 0.738495 O\n0.667987 0.452999 0.073718 O\n0.668907 0.453471 0.405921 O\n0.832011 0.546669 0.905592 O\n0.832011 0.953331 0.905592 O\n0.833643 0.545487 0.239224 O\n0.832140 0.546928 0.572376 O\n0.833643 0.954513 0.239224 O\n0.832140 0.953072 0.572376 O\n0.899254 0.750000 0.752703 O\n0.900304 0.750000 0.419613 O\n0.900799 0.750000 0.086935 O\n0.954628 0.250000 0.765983 O\n0.951787 0.250000 0.098977 O\n0.955185 0.250000 0.434091 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4572237601110243,
"density_atomic": 0.09195805914236034,
"volume": 913.4599053461919,
"volume_molar": 6.548790629298862,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -633.33193437,
"energy_per_atom": -7.5396658853571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -578.10793437,
"band_gap": 2.0732000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9993166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.051000Z",
"spacegroup": 6
},
{
"id": "mp-1198378",
"created_at": "2022-09-04T14:43:17.684293Z",
"structure_string": "Na8 Li8 Fe8 P8 O32 F8\n1.0\n6.423274 0.000000 0.000000\n0.000000 11.163425 0.000000\n0.000000 0.000000 11.562395\nNa Li Fe P O F\n8 8 8 8 32 8\ndirect\n0.005373 0.222732 0.657134 Na\n0.494627 0.722732 0.842866 Na\n0.505373 0.777268 0.342866 Na\n0.994627 0.277268 0.157134 Na\n0.994627 0.777268 0.342866 Na\n0.505373 0.277268 0.157134 Na\n0.494627 0.222732 0.657134 Na\n0.005373 0.722732 0.842866 Na\n0.250000 0.269501 0.413682 Li\n0.250000 0.769501 0.086318 Li\n0.750000 0.730499 0.586318 Li\n0.750000 0.230499 0.913682 Li\n0.250000 0.444260 0.769396 Li\n0.250000 0.944260 0.730604 Li\n0.750000 0.555740 0.230604 Li\n0.750000 0.055740 0.269396 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.250000 0.041925 0.258805 P\n0.250000 0.541925 0.241195 P\n0.750000 0.958075 0.741195 P\n0.750000 0.458075 0.758805 P\n0.250000 0.246106 0.923083 P\n0.250000 0.746106 0.576917 P\n0.750000 0.753894 0.076917 P\n0.750000 0.253894 0.423083 P\n0.050512 0.180661 0.966189 O\n0.449488 0.680661 0.533811 O\n0.550512 0.819339 0.033811 O\n0.949488 0.319339 0.466189 O\n0.949488 0.819339 0.033811 O\n0.550512 0.319339 0.466189 O\n0.449488 0.180661 0.966189 O\n0.050512 0.680661 0.533811 O\n0.250000 0.263552 0.791895 O\n0.250000 0.763552 0.708105 O\n0.750000 0.736448 0.208105 O\n0.750000 0.236448 0.291895 O\n0.250000 0.180272 0.262143 O\n0.250000 0.680272 0.237857 O\n0.750000 0.819728 0.737857 O\n0.750000 0.319728 0.762143 O\n0.250000 0.373215 0.982709 O\n0.250000 0.873215 0.517291 O\n0.750000 0.626785 0.017291 O\n0.750000 0.126785 0.482709 O\n0.250000 0.493232 0.367815 O\n0.250000 0.993232 0.132185 O\n0.750000 0.506768 0.632185 O\n0.750000 0.006768 0.867815 O\n0.549315 0.006880 0.679097 O\n0.950685 0.506880 0.820903 O\n0.049315 0.993120 0.320903 O\n0.450685 0.493120 0.179097 O\n0.450685 0.993120 0.320903 O\n0.049315 0.493120 0.179097 O\n0.950685 0.006880 0.679097 O\n0.549315 0.506880 0.820903 O\n0.250000 0.130400 0.530427 F\n0.250000 0.630400 0.969573 F\n0.750000 0.869600 0.469573 F\n0.750000 0.369600 0.030427 F\n0.250000 0.437551 0.607057 F\n0.250000 0.937551 0.892943 F\n0.750000 0.562449 0.392943 F\n0.750000 0.062449 0.107057 F\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-Na-O-P",
"density": 3.2004751120921897,
"density_atomic": 0.08684219405784872,
"volume": 829.0900613593226,
"volume_molar": 6.934579239198441,
"formula_full": "Na8 Li8 Fe8 P8 O32 F8",
"formula_reduced": "NaLiFePO4F",
"formula_anonymous": "ABCDEF4",
"energy": -484.65292779999993,
"energy_per_atom": -6.731290663888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -440.9249278,
"band_gap": 4.3042,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.378000Z",
"spacegroup": 62
},
{
"id": "mp-1213451",
"created_at": "2022-09-04T14:43:18.909316Z",
"structure_string": "Cu2 Si3 H24 C8 N20 F18\n1.0\n7.635287 0.000000 0.000000\n3.317233 7.862170 0.000000\n0.407404 0.489090 12.216513\nCu Si H C N F\n2 3 24 8 20 18\ndirect\n0.269759 0.334930 0.643040 Cu\n0.730241 0.665070 0.356960 Cu\n0.188779 0.050874 0.317299 Si\n0.811221 0.949126 0.682701 Si\n0.500000 0.500000 0.000000 Si\n0.033676 0.669508 0.518205 H\n0.966324 0.330492 0.481795 H\n0.590115 0.161353 0.490649 H\n0.409885 0.838647 0.509351 H\n0.059675 0.408112 0.229599 H\n0.940325 0.591888 0.770401 H\n0.433332 0.035662 0.801913 H\n0.566668 0.964338 0.198087 H\n0.037010 0.716819 0.998127 H\n0.962990 0.283181 0.001873 H\n0.073784 0.755566 0.395098 H\n0.926216 0.244434 0.604902 H\n0.204985 0.990267 0.077938 H\n0.795015 0.009733 0.922062 H\n0.614739 0.136987 0.013100 H\n0.385261 0.863013 0.986900 H\n0.183408 0.438561 0.112652 H\n0.816592 0.561439 0.887348 H\n0.672827 0.333249 0.206806 H\n0.327173 0.666751 0.793194 H\n0.359440 0.575426 0.272666 H\n0.640560 0.424574 0.727334 H\n0.788851 0.170422 0.305040 H\n0.211149 0.829578 0.694960 H\n0.220692 0.104326 0.930702 C\n0.779308 0.895674 0.069298 C\n0.530054 0.341654 0.353049 C\n0.469946 0.658346 0.646951 C\n0.262417 0.515660 0.430777 C\n0.737583 0.484340 0.569223 C\n0.062625 0.359222 0.851281 C\n0.937375 0.640778 0.148719 C\n0.270702 0.973602 0.002115 N\n0.729298 0.026398 0.997885 N\n0.064963 0.482496 0.162168 N\n0.935037 0.517504 0.837832 N\n0.093301 0.646412 0.441137 N\n0.906699 0.353588 0.558863 N\n0.305344 0.118977 0.835526 N\n0.694656 0.881023 0.164474 N\n0.376225 0.491085 0.338640 N\n0.623775 0.508915 0.661360 N\n0.066638 0.254360 0.941268 N\n0.933362 0.745640 0.058732 N\n0.341945 0.386451 0.503224 N\n0.658055 0.613549 0.496776 N\n0.207670 0.277590 0.783587 N\n0.792330 0.722410 0.216413 N\n0.509998 0.279414 0.453004 N\n0.490002 0.720586 0.546996 N\n0.671166 0.275328 0.281971 N\n0.328834 0.724672 0.718029 N\n0.077534 0.091022 0.192248 F\n0.922466 0.908978 0.807752 F\n0.718251 0.388441 0.060709 F\n0.281749 0.611559 0.939291 F\n0.303534 0.840782 0.292057 F\n0.696466 0.159218 0.707943 F\n0.425141 0.338154 0.040110 F\n0.574859 0.661846 0.959890 F\n0.074634 0.266255 0.344785 F\n0.925366 0.733745 0.655215 F\n0.373528 0.094707 0.257207 F\n0.626472 0.905293 0.742793 F\n0.998223 0.013516 0.372892 F\n0.001777 0.986484 0.627108 F\n0.413565 0.596628 0.119831 F\n0.586435 0.403372 0.880169 F\n0.294836 0.019367 0.443012 F\n0.705164 0.980633 0.556988 F\n",
"nsites": 75,
"nelements": 6,
"elements": [
"Cu",
"Si",
"H",
"C",
"N",
"F"
],
"chemical_system": "C-Cu-F-H-N-Si",
"density": 2.1595310157420378,
"density_atomic": 0.10226951716271644,
"volume": 733.3563517335363,
"volume_molar": 5.888500236505901,
"formula_full": "Cu2 Si3 H24 C8 N20 F18",
"formula_reduced": "Cu2Si3H24C8(N10F9)2",
"formula_anonymous": "A2B3C8D18E20F24",
"energy": -472.38219297,
"energy_per_atom": -6.2984292396,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -456.84619297,
"band_gap": 3.4927,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.083000Z",
"spacegroup": 2
},
{
"id": "mp-707443",
"created_at": "2022-09-04T14:41:57.036268Z",
"structure_string": "Na7 Al1 H2 C4 O12 F4\n1.0\n6.543116 0.000000 0.000000\n3.220921 5.946009 0.000000\n1.139325 1.075688 8.778848\nNa Al H C O F\n7 1 2 4 12 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.339864 0.385125 0.641929 Na\n0.660136 0.614875 0.358071 Na\n0.657163 0.119477 0.355069 Na\n0.342837 0.880523 0.644931 Na\n0.500000 0.500000 0.000000 Al\n0.996839 0.227774 0.490495 H\n0.003161 0.772226 0.509505 H\n0.175760 0.111094 0.298519 C\n0.824240 0.888906 0.701481 C\n0.815271 0.387037 0.714742 C\n0.184729 0.612963 0.285258 C\n0.357549 0.992902 0.373757 O\n0.642451 0.007098 0.626243 O\n0.969197 0.228734 0.378718 O\n0.030803 0.771266 0.621282 O\n0.165139 0.131337 0.155873 O\n0.834861 0.868663 0.844127 O\n0.024399 0.256497 0.661858 O\n0.975601 0.743503 0.338142 O\n0.782926 0.392387 0.863981 O\n0.217074 0.607613 0.136019 O\n0.647023 0.505255 0.626479 O\n0.352977 0.494745 0.373521 O\n0.358902 0.393729 0.891750 F\n0.641098 0.606271 0.108250 F\n0.635127 0.213870 0.105618 F\n0.364873 0.786130 0.894382 F\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Na",
"Al",
"H",
"C",
"O",
"F"
],
"chemical_system": "Al-C-F-H-Na-O",
"density": 2.4598764346889164,
"density_atomic": 0.08783620085594267,
"volume": 341.5448267076355,
"volume_molar": 6.856103407610627,
"formula_full": "Na7 Al1 H2 C4 O12 F4",
"formula_reduced": "Na7AlH2C4(O3F)4",
"formula_anonymous": "AB2C4D4E7F12",
"energy": -193.3478904,
"energy_per_atom": -6.44492968,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.2558904,
"band_gap": 4.805499999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002394,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.689000Z",
"spacegroup": 2
},
{
"id": "mp-1223621",
"created_at": "2022-09-04T14:43:20.452879Z",
"structure_string": "K1 Al1 Si3 Ni3 H2 O12\n1.0\n-5.330736 0.000000 0.000000\n2.662265 4.624728 0.000000\n-0.877085 -1.545444 -10.382445\nK Al Si Ni H O\n1 1 3 3 2 12\ndirect\n0.999808 0.008088 0.024338 K\n0.666182 0.409867 0.231196 Al\n0.333847 0.742179 0.225963 Si\n0.332194 0.588248 0.765243 Si\n0.665873 0.253012 0.765157 Si\n0.336833 0.165077 0.496149 Ni\n0.663749 0.827371 0.495957 Ni\n0.999248 0.503256 0.496034 Ni\n0.000156 0.107729 0.310689 H\n0.005562 0.899275 0.693432 H\n0.999406 0.136259 0.404398 O\n0.003311 0.869563 0.599720 O\n0.664175 0.464437 0.400351 O\n0.334589 0.795362 0.386670 O\n0.330927 0.538820 0.609818 O\n0.665887 0.199270 0.609758 O\n0.570675 0.639898 0.170637 O\n0.417025 0.043988 0.170769 O\n0.473823 0.414673 0.822973 O\n0.525014 0.940617 0.824966 O\n0.012762 0.487025 0.171384 O\n0.998957 0.465985 0.824400 O\n",
"nsites": 22,
"nelements": 6,
"elements": [
"K",
"Al",
"Si",
"Ni",
"H",
"O"
],
"chemical_system": "Al-H-K-Ni-O-Si",
"density": 3.3762486340773727,
"density_atomic": 0.08595075017534085,
"volume": 255.96053501708437,
"volume_molar": 7.006501685808141,
"formula_full": "K1 Al1 Si3 Ni3 H2 O12",
"formula_reduced": "KAlSi3Ni3(HO6)2",
"formula_anonymous": "ABC2D3E3F12",
"energy": -158.25982044999998,
"energy_per_atom": -7.193628202272726,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.39282045,
"band_gap": 3.2453,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0060634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.190000Z",
"spacegroup": 1
},
{
"id": "mp-772567",
"created_at": "2022-09-04T14:43:21.352641Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.823354 0.000000 0.000000\n-0.052018 8.858879 0.000000\n-0.002448 -0.185706 10.220159\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.250752 0.916161 0.378394 Na\n0.000272 0.744299 0.626009 Na\n0.499337 0.743959 0.625921 Na\n0.000392 0.741856 0.123733 Na\n0.500160 0.741826 0.122991 Na\n0.500646 0.254516 0.874460 Na\n0.502131 0.256886 0.376363 Na\n0.998640 0.255841 0.375606 Na\n0.240961 0.919441 0.875337 Li\n0.979470 0.267666 0.882484 Li\n0.758135 0.090317 0.628144 Li\n0.754195 0.092206 0.122425 Li\n0.749816 0.641232 0.885918 Mn\n0.750561 0.636347 0.389218 Mn\n0.247712 0.356965 0.614778 Mn\n0.246353 0.355823 0.107856 Mn\n0.245610 0.593281 0.851616 P\n0.250362 0.588250 0.353298 P\n0.753578 0.402259 0.649794 P\n0.748956 0.403719 0.142985 P\n0.759037 0.955078 0.867582 C\n0.750313 0.947559 0.365161 C\n0.248182 0.058335 0.641023 C\n0.249375 0.051261 0.127955 C\n0.250981 0.914096 0.661062 O\n0.251490 0.908304 0.149281 O\n0.751874 0.913970 0.988655 O\n0.751459 0.910571 0.487824 O\n0.748776 0.853760 0.773275 O\n0.751325 0.843061 0.273691 O\n0.068237 0.694244 0.891895 O\n0.432742 0.681974 0.895080 O\n0.067577 0.681241 0.395838 O\n0.434252 0.682115 0.395056 O\n0.247962 0.573481 0.699591 O\n0.749182 0.562630 0.590005 O\n0.249137 0.568821 0.200980 O\n0.750348 0.563818 0.083290 O\n0.233001 0.432143 0.910174 O\n0.767365 0.422778 0.802195 O\n0.251242 0.428872 0.413639 O\n0.754306 0.424631 0.294904 O\n0.568027 0.307307 0.614074 O\n0.930162 0.306669 0.601595 O\n0.564841 0.309131 0.103708 O\n0.927218 0.306508 0.096875 O\n0.243535 0.151049 0.740901 O\n0.246118 0.146911 0.227055 O\n0.249881 0.111804 0.523617 O\n0.250014 0.100954 0.009265 O\n0.775672 0.096405 0.836708 O\n0.748333 0.087666 0.330719 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.8259489633243717,
"density_atomic": 0.08417226582143557,
"volume": 617.7806845584228,
"volume_molar": 7.154542771576885,
"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -375.45374168,
"energy_per_atom": -7.220264263076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.54574168,
"band_gap": 3.2927,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0045427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.090000Z",
"spacegroup": 1
},
{
"id": "mp-557395",
"created_at": "2022-09-04T14:41:58.109712Z",
"structure_string": "Li4 C8 S8 N4 O16 F24\n1.0\n5.529015 0.000000 0.000000\n0.000000 9.825327 0.000000\n0.000000 0.000000 16.594631\nLi C S N O F\n4 8 8 4 16 24\ndirect\n0.250000 0.345198 0.750000 Li\n0.750000 0.654802 0.250000 Li\n0.250000 0.845198 0.750000 Li\n0.750000 0.154802 0.250000 Li\n0.749669 0.093666 0.907929 C\n0.750331 0.093666 0.592071 C\n0.749669 0.593666 0.592071 C\n0.250331 0.906334 0.092071 C\n0.249669 0.906334 0.407929 C\n0.750331 0.593666 0.907929 C\n0.249669 0.406334 0.092071 C\n0.250331 0.406334 0.407929 C\n0.070276 0.418327 0.312017 S\n0.429724 0.918327 0.312017 S\n0.929724 0.081673 0.812017 S\n0.570276 0.081673 0.687983 S\n0.570276 0.581673 0.812017 S\n0.070276 0.918327 0.187983 S\n0.929724 0.581673 0.687983 S\n0.429724 0.418327 0.187983 S\n0.250000 0.986097 0.250000 N\n0.750000 0.513903 0.750000 N\n0.250000 0.486097 0.250000 N\n0.750000 0.013903 0.750000 N\n0.117848 0.482875 0.670245 O\n0.882152 0.017125 0.170245 O\n0.117848 0.982875 0.829755 O\n0.503065 0.279303 0.204477 O\n0.882152 0.517125 0.329755 O\n0.003065 0.220697 0.795523 O\n0.496935 0.220697 0.704477 O\n0.382152 0.482875 0.829755 O\n0.503065 0.779303 0.295523 O\n0.996935 0.279303 0.295523 O\n0.996935 0.779303 0.204477 O\n0.382152 0.982875 0.670245 O\n0.496935 0.720697 0.795523 O\n0.617848 0.517125 0.170245 O\n0.617848 0.017125 0.329755 O\n0.003065 0.720697 0.704477 O\n0.671835 0.469331 0.569901 F\n0.608689 0.145736 0.533595 F\n0.391311 0.354264 0.033595 F\n0.171835 0.030669 0.430099 F\n0.442628 0.823845 0.103339 F\n0.891311 0.145736 0.966405 F\n0.608689 0.645736 0.966405 F\n0.108689 0.854264 0.033595 F\n0.171835 0.530669 0.069901 F\n0.057372 0.323845 0.103339 F\n0.671835 0.969331 0.930099 F\n0.891311 0.645736 0.533595 F\n0.328165 0.030669 0.069901 F\n0.557372 0.676155 0.603339 F\n0.942628 0.176155 0.603339 F\n0.057372 0.823845 0.396661 F\n0.942628 0.676155 0.896661 F\n0.828165 0.469331 0.930099 F\n0.828165 0.969331 0.569901 F\n0.391311 0.854264 0.466405 F\n0.108689 0.354264 0.466405 F\n0.442628 0.323845 0.396661 F\n0.557372 0.176155 0.896661 F\n0.328165 0.530669 0.430099 F\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Li",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-Li-N-O-S",
"density": 2.115243723017908,
"density_atomic": 0.0709933373903729,
"volume": 901.4930464260545,
"volume_molar": 8.482684405842056,
"formula_full": "Li4 C8 S8 N4 O16 F24",
"formula_reduced": "LiC2S2N(O2F3)2",
"formula_anonymous": "ABC2D2E4F6",
"energy": -379.6435296,
"energy_per_atom": -5.93193015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.1195296,
"band_gap": 5.8133,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.451000Z",
"spacegroup": 56
},
{
"id": "mp-1223475",
"created_at": "2022-09-04T14:41:58.582773Z",
"structure_string": "K2 Na2 Ca2 Th2 Si16 O40\n1.0\n7.631823 0.000000 0.000000\n0.000000 7.631823 0.000000\n0.000000 0.000000 14.967468\nK Na Ca Th Si O\n2 2 2 2 16 40\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.250000 Na\n0.500000 0.000000 0.750000 Na\n0.500000 0.000000 0.250000 Ca\n0.000000 0.500000 0.750000 Ca\n0.000000 0.000000 0.250000 Th\n0.000000 0.000000 0.750000 Th\n0.256925 0.335276 0.391725 Si\n0.743075 0.664724 0.391725 Si\n0.662828 0.260812 0.392583 Si\n0.337172 0.739188 0.392583 Si\n0.739188 0.337172 0.892583 Si\n0.260812 0.662828 0.892583 Si\n0.335276 0.256925 0.891725 Si\n0.664724 0.743075 0.891725 Si\n0.739188 0.662828 0.607417 Si\n0.260812 0.337172 0.607417 Si\n0.335276 0.743075 0.608275 Si\n0.664724 0.256925 0.608275 Si\n0.256925 0.664724 0.108275 Si\n0.743075 0.335276 0.108275 Si\n0.662828 0.739188 0.107417 Si\n0.337172 0.260812 0.107417 Si\n0.102841 0.240688 0.338301 O\n0.897159 0.759312 0.338301 O\n0.746673 0.103304 0.335873 O\n0.253327 0.896696 0.335873 O\n0.896696 0.253327 0.835873 O\n0.103304 0.746673 0.835873 O\n0.240688 0.102841 0.838301 O\n0.759312 0.897159 0.838301 O\n0.896696 0.746673 0.664127 O\n0.103304 0.253327 0.664127 O\n0.240688 0.897159 0.661699 O\n0.759312 0.102841 0.661699 O\n0.102841 0.759312 0.161699 O\n0.897159 0.240688 0.161699 O\n0.746673 0.896696 0.164127 O\n0.253327 0.103304 0.164127 O\n0.230847 0.311191 0.500013 O\n0.769153 0.688809 0.500013 O\n0.688809 0.230847 0.499987 O\n0.311191 0.769153 0.499987 O\n0.769153 0.311191 0.999987 O\n0.230847 0.688809 0.999987 O\n0.311191 0.230847 0.000013 O\n0.688809 0.769153 0.000013 O\n0.451910 0.254455 0.365392 O\n0.548090 0.745545 0.365392 O\n0.741765 0.454263 0.366873 O\n0.258235 0.545737 0.366873 O\n0.545737 0.258235 0.866873 O\n0.454263 0.741765 0.866873 O\n0.254455 0.451910 0.865392 O\n0.745545 0.548090 0.865392 O\n0.545737 0.741765 0.633127 O\n0.454263 0.258235 0.633127 O\n0.254455 0.548090 0.634608 O\n0.745545 0.451910 0.634608 O\n0.451910 0.745545 0.134608 O\n0.548090 0.254455 0.134608 O\n0.741765 0.545737 0.133127 O\n0.258235 0.454263 0.133127 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"K",
"Na",
"Ca",
"Th",
"Si",
"O"
],
"chemical_system": "Ca-K-Na-O-Si-Th",
"density": 3.348126396010324,
"density_atomic": 0.07341335243693661,
"volume": 871.7760172439631,
"volume_molar": 8.203059198492706,
"formula_full": "K2 Na2 Ca2 Th2 Si16 O40",
"formula_reduced": "KNaCaTh(Si2O5)4",
"formula_anonymous": "ABCDE8F20",
"energy": -520.43998924,
"energy_per_atom": -8.131874831875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -492.95998924,
"band_gap": 4.908,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1234264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.057000Z",
"spacegroup": 112
},
{
"id": "mp-1223058",
"created_at": "2022-09-04T14:41:07.632197Z",
"structure_string": "Mg3 Co1 B8 P8 H32 O52\n1.0\n-7.858659 0.002144 0.034062\n-0.001762 0.002254 -8.454922\n0.004008 -14.763030 0.003954\nMg Co B P H O\n3 1 8 8 32 52\ndirect\n0.249235 0.802673 0.534773 Mg\n0.249266 0.302844 0.965294 Mg\n0.750702 0.197308 0.465147 Mg\n0.750064 0.697578 0.034878 Co\n0.582385 0.726674 0.833368 B\n0.417566 0.773425 0.333517 B\n0.417554 0.273294 0.166643 B\n0.582437 0.226646 0.666574 B\n0.082953 0.440100 0.781826 B\n0.917044 0.059889 0.281881 B\n0.917057 0.560115 0.218030 B\n0.083035 0.940299 0.717837 B\n0.430933 0.435805 0.786672 P\n0.569070 0.064053 0.286720 P\n0.568687 0.564270 0.213480 P\n0.430959 0.935969 0.713047 P\n0.931219 0.224026 0.662871 P\n0.068496 0.276067 0.162968 P\n0.068740 0.776111 0.337050 P\n0.931986 0.724012 0.837015 P\n0.642041 0.689930 0.616328 H\n0.357666 0.809858 0.116230 H\n0.357910 0.310053 0.383660 H\n0.642516 0.189754 0.884022 H\n0.774943 0.499067 0.397363 H\n0.225006 0.000907 0.897393 H\n0.225018 0.500951 0.602672 H\n0.775421 0.996697 0.103026 H\n0.035034 0.723710 0.131254 H\n0.965275 0.777501 0.631647 H\n0.965381 0.277411 0.868232 H\n0.034835 0.222569 0.368286 H\n0.855359 0.885580 0.473594 H\n0.145309 0.614736 0.973540 H\n0.144670 0.114448 0.526393 H\n0.854655 0.386452 0.027088 H\n0.723538 0.921897 0.551771 H\n0.277075 0.578206 0.051965 H\n0.276513 0.078090 0.448236 H\n0.724606 0.423363 0.947893 H\n0.754227 0.515824 0.504199 H\n0.245860 0.984211 0.004230 H\n0.245786 0.484185 0.495820 H\n0.755046 0.015010 0.995313 H\n0.456756 0.668490 0.950637 H\n0.543247 0.829772 0.450188 H\n0.543160 0.329624 0.049898 H\n0.456763 0.170284 0.549861 H\n0.775224 0.574339 0.655886 H\n0.224968 0.925783 0.155942 H\n0.224718 0.425561 0.344133 H\n0.775168 0.074161 0.844016 H\n0.752939 0.289089 0.689814 O\n0.246990 0.211036 0.189706 O\n0.247146 0.710966 0.310222 O\n0.753230 0.788886 0.810967 O\n0.953969 0.069229 0.719242 O\n0.045630 0.430655 0.219485 O\n0.046036 0.930851 0.280664 O\n0.953848 0.569180 0.780492 O\n0.756809 0.439518 0.453109 O\n0.243072 0.060523 0.953137 O\n0.243241 0.560484 0.546908 O\n0.754913 0.939138 0.046856 O\n0.930591 0.659990 0.137669 O\n0.070632 0.840109 0.637382 O\n0.070598 0.340097 0.862377 O\n0.929362 0.160161 0.362321 O\n0.949159 0.198324 0.561570 O\n0.050184 0.302068 0.061633 O\n0.050751 0.801729 0.438322 O\n0.953440 0.698721 0.938364 O\n0.755244 0.643991 0.603880 O\n0.244718 0.856531 0.103728 O\n0.244812 0.356102 0.396202 O\n0.755478 0.143185 0.896376 O\n0.748258 0.985315 0.279240 O\n0.251721 0.514688 0.779297 O\n0.251782 0.014967 0.720474 O\n0.748088 0.486080 0.220063 O\n0.447701 0.335265 0.871825 O\n0.552294 0.164609 0.371792 O\n0.549030 0.664939 0.128511 O\n0.447695 0.835557 0.627927 O\n0.060558 0.352272 0.694730 O\n0.939523 0.147513 0.194655 O\n0.939448 0.647802 0.305143 O\n0.060625 0.852455 0.804807 O\n0.745213 0.939230 0.487317 O\n0.255214 0.560472 0.987498 O\n0.254827 0.060838 0.512696 O\n0.743194 0.437650 0.012921 O\n0.569100 0.707459 0.931075 O\n0.429403 0.793609 0.431192 O\n0.429379 0.293504 0.068981 O\n0.570570 0.206521 0.568848 O\n0.561339 0.074276 0.716830 O\n0.438885 0.425412 0.217229 O\n0.438854 0.925621 0.283156 O\n0.561375 0.574111 0.783214 O\n0.454709 0.341688 0.697291 O\n0.545106 0.158152 0.197298 O\n0.545335 0.658262 0.302963 O\n0.454895 0.841591 0.802291 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Mg",
"Co",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Co-H-Mg-O-P",
"density": 2.252064681251642,
"density_atomic": 0.10602284606107443,
"volume": 980.9206587426528,
"volume_molar": 5.680040655134788,
"formula_full": "Mg3 Co1 B8 P8 H32 O52",
"formula_reduced": "Mg3CoB8P8(H8O13)4",
"formula_anonymous": "AB3C8D8E32F52",
"energy": -691.98105216,
"energy_per_atom": -6.653663963076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -654.61905216,
"band_gap": 3.5011,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.999985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.873000Z",
"spacegroup": 1
},
{
"id": "mp-1210347",
"created_at": "2022-09-04T14:43:34.123521Z",
"structure_string": "P2 H34 C8 S4 N16 O8\n1.0\n7.327925 -0.020583 2.284211\n-0.198560 7.677490 2.568844\n-0.174346 0.113292 13.620684\nP H C S N O\n2 34 8 4 16 8\ndirect\n0.639134 0.354465 0.347942 P\n0.360866 0.645535 0.652058 P\n0.963313 0.162330 0.109904 H\n0.036687 0.837670 0.890096 H\n0.551043 0.656143 0.199142 H\n0.448957 0.343857 0.800858 H\n0.234764 0.348168 0.350577 H\n0.765236 0.651832 0.649423 H\n0.474686 0.840163 0.110874 H\n0.525314 0.159837 0.889126 H\n0.193402 0.310747 0.645813 H\n0.806598 0.689253 0.354187 H\n0.287347 0.551392 0.056616 H\n0.712653 0.448608 0.943384 H\n0.568830 0.362226 0.454643 H\n0.431170 0.637774 0.545357 H\n0.158633 0.390586 0.827448 H\n0.841367 0.609414 0.172552 H\n0.003142 0.337897 0.352047 H\n0.996858 0.662103 0.647953 H\n0.275787 0.104005 0.634619 H\n0.724213 0.895995 0.365381 H\n0.434878 0.244882 0.123689 H\n0.565122 0.755118 0.876311 H\n0.496965 0.363736 0.183535 H\n0.503035 0.636264 0.816465 H\n0.418362 0.100410 0.361324 H\n0.581638 0.899590 0.638676 H\n0.686583 0.092235 0.638228 H\n0.313417 0.907765 0.361772 H\n0.100412 0.513756 0.173229 H\n0.899588 0.486244 0.826771 H\n0.879262 0.089871 0.362314 H\n0.120738 0.910129 0.637686 H\n0.742833 0.260297 0.104367 H\n0.257167 0.739703 0.895633 H\n0.148403 0.110758 0.360567 C\n0.851597 0.889242 0.639433 C\n0.006990 0.148059 0.641050 C\n0.993010 0.851941 0.358950 C\n0.260280 0.208438 0.945142 C\n0.739720 0.791562 0.054858 C\n0.052619 0.675410 0.034368 C\n0.947381 0.324590 0.965632 C\n0.234435 0.062685 0.070859 S\n0.765565 0.937315 0.929141 S\n0.164794 0.711928 0.350650 S\n0.835206 0.288072 0.649350 S\n0.123974 0.309729 0.909861 N\n0.876026 0.690271 0.090138 N\n0.174675 0.192635 0.637423 N\n0.825325 0.807365 0.362577 N\n0.307549 0.035928 0.361830 N\n0.692451 0.964072 0.638170 N\n0.155188 0.571549 0.092491 N\n0.844812 0.428451 0.907509 N\n0.123419 0.276098 0.358427 N\n0.876581 0.723902 0.641573 N\n0.580251 0.766229 0.130917 N\n0.419749 0.233771 0.869083 N\n0.002420 0.020160 0.362575 N\n0.997580 0.979840 0.637425 N\n0.879905 0.246112 0.070545 N\n0.120095 0.753888 0.929455 N\n0.678152 0.161830 0.357188 O\n0.321848 0.838170 0.642812 O\n0.187874 0.525527 0.702523 O\n0.812126 0.474473 0.297476 O\n0.517297 0.340591 0.112700 O\n0.482703 0.659409 0.887300 O\n0.489303 0.424368 0.290464 O\n0.510697 0.575632 0.709536 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"P",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-S",
"density": 1.456064413039948,
"density_atomic": 0.09385660547536269,
"volume": 767.1276798829035,
"volume_molar": 6.416320651593147,
"formula_full": "P2 H34 C8 S4 N16 O8",
"formula_reduced": "PH17C4S2(N2O)4",
"formula_anonymous": "AB2C4D4E8F17",
"energy": -438.72568737,
"energy_per_atom": -6.093412324583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -425.44168737,
"band_gap": 3.0984,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.885000Z",
"spacegroup": 2
}
]
}