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=42",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=40",
"results": [
{
"id": "mp-1233864",
"created_at": "2022-09-04T14:39:05.133198Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n0.287849 -6.109508 -0.093565\n-5.640918 0.287154 0.135921\n0.197459 -0.134365 -7.863947\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.552033 0.510318 0.754699 Sr\n0.882937 0.088550 0.209936 Sr\n0.088584 0.994397 0.751702 Pr\n0.430798 0.436176 0.254126 Pr\n0.204863 0.868022 0.351112 Mg\n0.975423 0.550473 0.991152 Fe\n0.581685 0.969298 0.523884 Fe\n0.994189 0.482453 0.507068 Ru\n0.495617 0.992949 0.996183 Ru\n0.976809 0.393736 0.754262 O\n0.486720 0.073091 0.748827 O\n0.040227 0.580537 0.248348 O\n0.505777 0.884896 0.255903 O\n0.179108 0.187710 0.446560 O\n0.693078 0.328181 0.040169 O\n0.797178 0.818414 0.946689 O\n0.306975 0.695208 0.539349 O\n0.828634 0.793679 0.546890 O\n0.273009 0.704386 0.946525 O\n0.229630 0.172241 0.047461 O\n0.691011 0.296716 0.455827 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Sr",
"Pr",
"Mg",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Mg-O-Pr-Ru-Sr",
"density": 6.068111656489792,
"density_atomic": 0.07773669075813215,
"volume": 270.1427060400453,
"volume_molar": 7.746844766954548,
"formula_full": "Sr2 Pr2 Mg1 Fe2 Ru2 O12",
"formula_reduced": "Sr2Pr2MgFe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -158.6714932,
"energy_per_atom": -7.55578539047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.9154932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0028105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.019000Z",
"spacegroup": 1
},
{
"id": "mp-1211027",
"created_at": "2022-09-04T14:46:53.660655Z",
"structure_string": "Na6 Co6 B6 P12 H24 O66\n1.0\n4.759502 -8.243699 0.000000\n4.759502 8.243699 0.000000\n0.000000 0.000000 15.961628\nNa Co B P H O\n6 6 6 12 24 66\ndirect\n0.193089 0.386177 0.250000 Na\n0.613823 0.806911 0.583333 Na\n0.806911 0.613823 0.750000 Na\n0.386177 0.193089 0.083333 Na\n0.193089 0.806911 0.916667 Na\n0.806911 0.193089 0.416667 Na\n0.553248 0.106496 0.250000 Co\n0.893504 0.446752 0.583333 Co\n0.446752 0.893504 0.750000 Co\n0.106496 0.553248 0.083333 Co\n0.553248 0.446752 0.916667 Co\n0.446752 0.553248 0.416667 Co\n0.847863 0.695727 0.250000 B\n0.304273 0.152137 0.583333 B\n0.152137 0.304273 0.750000 B\n0.695727 0.847863 0.083333 B\n0.847863 0.152137 0.916667 B\n0.152137 0.847863 0.416667 B\n0.388180 0.168005 0.414394 P\n0.831995 0.220175 0.747727 P\n0.611820 0.831995 0.914394 P\n0.168005 0.388180 0.918940 P\n0.779825 0.611820 0.081060 P\n0.168005 0.779825 0.247727 P\n0.220175 0.831995 0.585606 P\n0.831995 0.611820 0.418940 P\n0.220175 0.388180 0.581060 P\n0.779825 0.168005 0.085606 P\n0.611820 0.779825 0.252273 P\n0.388180 0.220175 0.752273 P\n0.186196 0.585479 0.370685 H\n0.414521 0.600717 0.704018 H\n0.813804 0.414521 0.870685 H\n0.585479 0.186196 0.962649 H\n0.399283 0.813804 0.037351 H\n0.585479 0.399283 0.204018 H\n0.600717 0.414521 0.629315 H\n0.414521 0.813804 0.462649 H\n0.600717 0.186196 0.537351 H\n0.399283 0.585479 0.129315 H\n0.813804 0.399283 0.295982 H\n0.186196 0.600717 0.795982 H\n0.317400 0.458347 0.055731 H\n0.541653 0.859053 0.389065 H\n0.682600 0.541653 0.555731 H\n0.458347 0.317400 0.277602 H\n0.140947 0.682600 0.722398 H\n0.458347 0.140947 0.889065 H\n0.859053 0.541653 0.944269 H\n0.541653 0.682600 0.777602 H\n0.859053 0.317400 0.222398 H\n0.140947 0.458347 0.444269 H\n0.682600 0.140947 0.610935 H\n0.317400 0.859053 0.110935 H\n0.388075 0.317976 0.379345 O\n0.682024 0.070099 0.712678 O\n0.611925 0.682024 0.879345 O\n0.317976 0.388075 0.953989 O\n0.929901 0.611925 0.046011 O\n0.317976 0.929901 0.212678 O\n0.070099 0.682024 0.620655 O\n0.682024 0.611925 0.453989 O\n0.070099 0.388075 0.546011 O\n0.929901 0.317976 0.120655 O\n0.611925 0.929901 0.287322 O\n0.388075 0.070099 0.787322 O\n0.293849 0.491677 0.110952 O\n0.508323 0.802172 0.444285 O\n0.706151 0.508323 0.610952 O\n0.491677 0.293849 0.222382 O\n0.197828 0.706151 0.777618 O\n0.491677 0.197828 0.944285 O\n0.802172 0.508323 0.889048 O\n0.508323 0.706151 0.722382 O\n0.802172 0.293849 0.277618 O\n0.197828 0.491677 0.389048 O\n0.706151 0.197828 0.555715 O\n0.293849 0.802172 0.055715 O\n0.134307 0.000000 0.000000 O\n0.000000 0.134307 0.333333 O\n0.865693 0.000000 0.500000 O\n0.865693 0.865693 0.666667 O\n0.000000 0.865693 0.833333 O\n0.134307 0.134307 0.166667 O\n0.619317 0.137859 0.123729 O\n0.862141 0.481458 0.457062 O\n0.380683 0.862141 0.623729 O\n0.137859 0.619317 0.209605 O\n0.518542 0.380683 0.790395 O\n0.137859 0.518542 0.957062 O\n0.481458 0.862141 0.876271 O\n0.862141 0.380683 0.709605 O\n0.481458 0.619317 0.290395 O\n0.518542 0.137859 0.376271 O\n0.380683 0.518542 0.542938 O\n0.619317 0.481458 0.042938 O\n0.420303 0.183528 0.512456 O\n0.816472 0.236775 0.845789 O\n0.579697 0.816472 0.012456 O\n0.183528 0.420303 0.820878 O\n0.763225 0.579697 0.179122 O\n0.183528 0.763225 0.345789 O\n0.236775 0.816472 0.487544 O\n0.816472 0.579697 0.320878 O\n0.236775 0.420303 0.679122 O\n0.763225 0.183528 0.987544 O\n0.579697 0.763225 0.154211 O\n0.420303 0.236775 0.654211 O\n0.215257 0.019625 0.399542 O\n0.980375 0.195632 0.732875 O\n0.784743 0.980375 0.899542 O\n0.019625 0.215257 0.933791 O\n0.804368 0.784743 0.066209 O\n0.019625 0.804368 0.232875 O\n0.195632 0.980375 0.600458 O\n0.980375 0.784743 0.433791 O\n0.195632 0.215257 0.566209 O\n0.804368 0.019625 0.100458 O\n0.784743 0.804368 0.267125 O\n0.215257 0.195632 0.767125 O\n",
"nsites": 120,
"nelements": 6,
"elements": [
"Na",
"Co",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Co-H-Na-O-P",
"density": 2.6624034432800645,
"density_atomic": 0.09580549644457163,
"volume": 1252.5377400390187,
"volume_molar": 6.285798814772715,
"formula_full": "Na6 Co6 B6 P12 H24 O66",
"formula_reduced": "NaCoBP2H4O11",
"formula_anonymous": "ABCD2E4F11",
"energy": -794.88753994,
"energy_per_atom": -6.624062832833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -739.71753994,
"band_gap": 0.1210999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.188000Z",
"spacegroup": 178
},
{
"id": "mp-1221464",
"created_at": "2022-09-04T14:39:05.342729Z",
"structure_string": "Na2 Ca5 Ti1 Si4 O16 F2\n1.0\n-5.809622 0.000000 0.000000\n-0.005923 -7.440916 0.000000\n1.939382 1.875309 9.406853\nNa Ca Ti Si O F\n2 5 1 4 16 2\ndirect\n0.998457 0.499684 0.000865 Na\n0.778504 0.593326 0.366081 Na\n0.509030 0.763871 0.012528 Ca\n0.497338 0.235523 0.990636 Ca\n0.792899 0.088560 0.360701 Ca\n0.208325 0.909164 0.638770 Ca\n0.210567 0.410045 0.634895 Ca\n0.001829 0.999927 0.996769 Ti\n0.250864 0.352556 0.283059 Si\n0.749198 0.646965 0.716213 Si\n0.249967 0.786225 0.278339 Si\n0.746814 0.214474 0.721130 Si\n0.751427 0.031754 0.105632 O\n0.248437 0.967782 0.896000 O\n0.527901 0.845053 0.320753 O\n0.466823 0.163605 0.674068 O\n0.522809 0.326336 0.355906 O\n0.473622 0.664431 0.645887 O\n0.216977 0.559716 0.245008 O\n0.785605 0.441002 0.757908 O\n0.164450 0.828331 0.116234 O\n0.832326 0.168581 0.882278 O\n0.090086 0.870694 0.389450 O\n0.919609 0.139690 0.613881 O\n0.192703 0.221645 0.123101 O\n0.806312 0.780957 0.876053 O\n0.075184 0.327698 0.387763 O\n0.941606 0.665926 0.620554 O\n0.683669 0.518543 0.104912 F\n0.306661 0.477936 0.884623 F\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Ti",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Ti",
"density": 2.860746400602591,
"density_atomic": 0.07377387903841645,
"volume": 406.64799507665884,
"volume_molar": 8.162971553744754,
"formula_full": "Na2 Ca5 Ti1 Si4 O16 F2",
"formula_reduced": "Na2Ca5TiSi4(O8F)2",
"formula_anonymous": "AB2C2D4E5F16",
"energy": -222.22477457,
"energy_per_atom": -7.407492485666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.30877457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0009355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.639000Z",
"spacegroup": 1
},
{
"id": "mp-761124",
"created_at": "2022-09-04T14:39:05.383059Z",
"structure_string": "K2 Li2 Mn2 P2 C2 O14\n1.0\n0.141714 0.000243 5.394190\n0.000908 6.317385 0.000260\n-9.992684 -0.001432 -0.021475\nK Li Mn P C O\n2 2 2 2 2 14\ndirect\n0.234752 0.424288 0.757125 K\n0.765265 0.924329 0.242881 K\n0.230035 0.913996 0.883761 Li\n0.770071 0.413965 0.116257 Li\n0.773746 0.783020 0.637818 Mn\n0.225635 0.282796 0.362230 Mn\n0.706231 0.277602 0.558443 P\n0.293704 0.777505 0.441565 P\n0.733750 0.733915 0.902810 C\n0.266372 0.233857 0.097202 C\n0.229091 0.177191 0.976115 O\n0.927946 0.768677 0.825935 O\n0.519208 0.758443 0.845108 O\n0.767093 0.088616 0.654530 O\n0.763083 0.472375 0.650950 O\n0.148052 0.773472 0.570016 O\n0.419775 0.278542 0.526551 O\n0.580240 0.778649 0.473398 O\n0.851964 0.273373 0.430003 O\n0.236959 0.972251 0.348967 O\n0.233127 0.588456 0.345502 O\n0.480868 0.258376 0.154894 O\n0.072040 0.268409 0.174072 O\n0.770991 0.677081 0.023847 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"K",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-K-Li-Mn-O-P",
"density": 2.4964675565641525,
"density_atomic": 0.07048391744152246,
"volume": 340.50320798232855,
"volume_molar": 8.543992698754742,
"formula_full": "K2 Li2 Mn2 P2 C2 O14",
"formula_reduced": "KLiMnPCO7",
"formula_anonymous": "ABCDEF7",
"energy": -179.19248712,
"energy_per_atom": -7.46635363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.23848712,
"band_gap": 0.4788,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0006378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.337000Z",
"spacegroup": 4
},
{
"id": "mp-1197081",
"created_at": "2022-09-04T14:39:05.305463Z",
"structure_string": "Na2 Mn4 Si6 B2 H4 O22\n1.0\n6.921192 0.000000 0.000000\n-1.679858 7.448413 0.000000\n-1.925109 -2.085713 8.562837\nNa Mn Si B H O\n2 4 6 2 4 22\ndirect\n0.112555 0.351331 0.185158 Na\n0.887445 0.648669 0.814842 Na\n0.870702 0.124535 0.390338 Mn\n0.129298 0.875465 0.609662 Mn\n0.381001 0.130478 0.401567 Mn\n0.618999 0.869522 0.598433 Mn\n0.268900 0.471577 0.617053 Si\n0.731100 0.528423 0.382947 Si\n0.538439 0.256790 0.783851 Si\n0.461561 0.743210 0.216149 Si\n0.982592 0.258947 0.772649 Si\n0.017408 0.741053 0.227351 Si\n0.278131 0.127050 0.966805 B\n0.721869 0.872950 0.033195 B\n0.702818 0.137264 0.083573 H\n0.297182 0.862736 0.916427 H\n0.452650 0.237871 0.182656 H\n0.547350 0.762129 0.817344 H\n0.559633 0.922101 0.364195 O\n0.440367 0.077899 0.635805 O\n0.187263 0.314524 0.452438 O\n0.812737 0.685476 0.547562 O\n0.477497 0.214164 0.940392 O\n0.522503 0.785836 0.059608 O\n0.913888 0.077767 0.627848 O\n0.086112 0.922233 0.372152 O\n0.126285 0.227832 0.926455 O\n0.873715 0.772168 0.073545 O\n0.673447 0.314633 0.395727 O\n0.326553 0.685367 0.604273 O\n0.092098 0.444148 0.718021 O\n0.907902 0.555852 0.281979 O\n0.791288 0.321031 0.828728 O\n0.208712 0.678969 0.171272 O\n0.475472 0.437803 0.730796 O\n0.524528 0.562197 0.269204 O\n0.803352 0.071593 0.124525 O\n0.196648 0.928407 0.875475 O\n0.321573 0.141815 0.139556 O\n0.678427 0.858185 0.860444 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Mn",
"Si",
"B",
"H",
"O"
],
"chemical_system": "B-H-Mn-Na-O-Si",
"density": 3.05408725468643,
"density_atomic": 0.09061449361427418,
"volume": 441.4304864988943,
"volume_molar": 6.645891313629053,
"formula_full": "Na2 Mn4 Si6 B2 H4 O22",
"formula_reduced": "NaMn2Si3BH2O11",
"formula_anonymous": "ABC2D2E3F11",
"energy": -312.09582247,
"energy_per_atom": -7.802395561749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.30982247,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0006068,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.867000Z",
"spacegroup": 2
},
{
"id": "mp-770929",
"created_at": "2022-09-04T14:39:05.308928Z",
"structure_string": "Na3 Li3 Mn2 P2 C2 O14\n1.0\n8.815864 0.334648 0.105590\n0.256113 6.752439 -0.052669\n0.045958 -0.039498 5.160699\nNa Li Mn P C O\n3 3 2 2 2 14\ndirect\n0.084387 0.210119 0.743455 Na\n0.245226 0.517555 0.247964 Na\n0.751350 0.491527 0.754237 Na\n0.295037 0.054786 0.215627 Li\n0.714387 0.951251 0.778341 Li\n0.906801 0.805992 0.262388 Li\n0.359482 0.758230 0.778547 Mn\n0.650091 0.235345 0.223205 Mn\n0.422100 0.244582 0.712740 P\n0.584951 0.750799 0.289135 P\n0.035901 0.762292 0.737739 C\n0.954415 0.237147 0.260519 C\n0.100969 0.236718 0.281508 O\n0.062576 0.752802 0.983436 O\n0.148542 0.766550 0.569783 O\n0.326966 0.078233 0.823239 O\n0.338012 0.444790 0.800006 O\n0.428754 0.230098 0.409395 O\n0.419432 0.780946 0.187662 O\n0.587706 0.221335 0.811053 O\n0.575858 0.768607 0.591863 O\n0.662651 0.547940 0.204399 O\n0.688597 0.910549 0.180758 O\n0.866562 0.236597 0.466690 O\n0.891290 0.235047 0.035695 O\n0.897956 0.770162 0.650615 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.759115231605815,
"density_atomic": 0.08476957829082364,
"volume": 306.7138061109656,
"volume_molar": 7.104129667059934,
"formula_full": "Na3 Li3 Mn2 P2 C2 O14",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -188.783342,
"energy_per_atom": -7.26089776923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.829342,
"band_gap": 3.4453,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0015223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.969000Z",
"spacegroup": 1
},
{
"id": "mp-1233627",
"created_at": "2022-09-04T14:47:41.025412Z",
"structure_string": "Mg1 V1 Cr2 Fe3 P6 O24\n1.0\n8.690525 0.005673 0.245581\n4.311993 -7.545324 -0.034694\n4.109974 -2.675889 -7.284084\nMg V Cr Fe P O\n1 1 2 3 6 24\ndirect\n0.636434 0.125787 0.103996 Mg\n0.269437 0.239782 0.251370 V\n0.029555 0.994318 0.985197 Cr\n0.493077 0.501787 0.512062 Cr\n0.064641 0.643698 0.648023 Fe\n0.465199 0.843782 0.839353 Fe\n0.894580 0.366864 0.372057 Fe\n0.272538 0.249826 0.544145 P\n0.263129 0.944353 0.244404 P\n0.253124 0.551595 0.954094 P\n0.781131 0.445572 0.024646 P\n0.769366 0.032909 0.741501 P\n0.751195 0.745392 0.460410 P\n0.097218 0.117348 0.298456 O\n0.093940 0.492503 0.122953 O\n0.100529 0.303692 0.481060 O\n0.268045 0.083814 0.725744 O\n0.432886 0.203283 0.378991 O\n0.278162 0.414806 0.561507 O\n0.244528 0.935605 0.083807 O\n0.280928 0.756979 0.409834 O\n0.598319 0.592156 0.979160 O\n0.257998 0.566082 0.771352 O\n0.815785 0.246536 0.037458 O\n0.597073 0.981833 0.822369 O\n0.429325 0.005807 0.187747 O\n0.244054 0.741428 0.936834 O\n0.757600 0.432760 0.217857 O\n0.423954 0.376072 0.015504 O\n0.724458 0.238633 0.587177 O\n0.812609 0.043032 0.889492 O\n0.718936 0.585781 0.447994 O\n0.581096 0.813019 0.605059 O\n0.774885 0.897546 0.271286 O\n0.929107 0.654813 0.517641 O\n0.945271 0.503643 0.885923 O\n0.938949 0.897474 0.653848 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"V",
"Cr",
"Fe",
"P",
"O"
],
"chemical_system": "Cr-Fe-Mg-O-P-V",
"density": 3.1591587892706974,
"density_atomic": 0.07679683857266821,
"volume": 481.79066596588,
"volume_molar": 7.841651911623434,
"formula_full": "Mg1 V1 Cr2 Fe3 P6 O24",
"formula_reduced": "MgVCr2Fe3(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -296.63246067,
"energy_per_atom": -8.017093531621622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.67846067,
"band_gap": 0.7658,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.805000Z",
"spacegroup": 1
},
{
"id": "mp-1197013",
"created_at": "2022-09-04T14:47:41.956578Z",
"structure_string": "B8 As4 H52 C12 Br12 N4\n1.0\n11.556031 0.000000 0.000000\n0.000000 6.780312 0.000000\n-4.207610 0.000000 18.255279\nB As H C Br N\n8 4 52 12 12 4\ndirect\n0.793857 0.614933 0.147028 B\n0.206143 0.114933 0.352972 B\n0.206143 0.385067 0.852972 B\n0.793857 0.885067 0.647028 B\n0.688007 0.564633 0.313716 B\n0.311993 0.064633 0.186284 B\n0.311993 0.435367 0.686284 B\n0.688007 0.935367 0.813716 B\n0.820207 0.514692 0.255774 As\n0.179793 0.014692 0.244226 As\n0.179793 0.485308 0.744226 As\n0.820207 0.985308 0.755774 As\n0.595987 0.515040 0.273196 H\n0.404013 0.015040 0.226804 H\n0.404013 0.484960 0.726804 H\n0.595987 0.984960 0.773196 H\n0.695933 0.738048 0.328979 H\n0.304067 0.238048 0.171021 H\n0.304067 0.261952 0.671021 H\n0.695933 0.761952 0.828979 H\n0.853842 0.297800 0.255300 H\n0.146158 0.797800 0.244700 H\n0.146158 0.702200 0.744700 H\n0.853842 0.202200 0.755300 H\n0.939864 0.596731 0.295582 H\n0.060136 0.096731 0.204418 H\n0.060136 0.403269 0.704418 H\n0.939864 0.903269 0.795582 H\n0.827343 0.635426 0.452485 H\n0.172657 0.135426 0.047515 H\n0.172657 0.364574 0.547515 H\n0.827343 0.864574 0.952485 H\n0.823939 0.393723 0.490757 H\n0.176061 0.893723 0.009243 H\n0.176061 0.606277 0.509243 H\n0.823939 0.106277 0.990757 H\n0.892701 0.430849 0.415094 H\n0.107299 0.930849 0.084906 H\n0.107299 0.569151 0.584906 H\n0.892701 0.069151 0.915094 H\n0.608886 0.418532 0.472450 H\n0.391114 0.918532 0.027550 H\n0.391114 0.581468 0.527550 H\n0.608886 0.081468 0.972450 H\n0.621024 0.663265 0.437942 H\n0.378976 0.163265 0.062058 H\n0.378976 0.336735 0.562058 H\n0.621024 0.836735 0.937942 H\n0.521021 0.490100 0.384315 H\n0.478979 0.990100 0.115685 H\n0.478979 0.509900 0.615685 H\n0.521021 0.009900 0.884315 H\n0.762859 0.168312 0.351951 H\n0.237141 0.668312 0.148049 H\n0.237141 0.831688 0.648049 H\n0.762859 0.331688 0.851951 H\n0.691187 0.147983 0.427059 H\n0.308813 0.647983 0.072941 H\n0.308813 0.852017 0.572941 H\n0.691187 0.352017 0.927059 H\n0.604581 0.195783 0.336603 H\n0.395419 0.695783 0.163397 H\n0.395419 0.804217 0.663397 H\n0.604581 0.304217 0.836603 H\n0.819985 0.477343 0.440282 C\n0.180015 0.977343 0.059718 C\n0.180015 0.522657 0.559718 C\n0.819985 0.022657 0.940282 C\n0.606406 0.507836 0.423273 C\n0.393594 0.007836 0.076727 C\n0.393594 0.492164 0.576727 C\n0.606406 0.992164 0.923273 C\n0.689620 0.222725 0.374884 C\n0.310380 0.722725 0.125116 C\n0.310380 0.777275 0.625116 C\n0.689620 0.277275 0.874884 C\n0.935491 0.531545 0.106460 Br\n0.064509 0.031545 0.393540 Br\n0.064509 0.468455 0.893540 Br\n0.935491 0.968455 0.606460 Br\n0.781133 0.912584 0.149573 Br\n0.218867 0.412584 0.350427 Br\n0.218867 0.087416 0.850427 Br\n0.781133 0.587416 0.649573 Br\n0.642599 0.489971 0.088812 Br\n0.357401 0.989971 0.411188 Br\n0.357401 0.510029 0.911188 Br\n0.642599 0.010029 0.588812 Br\n0.703911 0.439844 0.388044 N\n0.296089 0.939844 0.111956 N\n0.296089 0.560156 0.611956 N\n0.703911 0.060156 0.888044 N\n",
"nsites": 92,
"nelements": 6,
"elements": [
"B",
"As",
"H",
"C",
"Br",
"N"
],
"chemical_system": "As-B-Br-C-H-N",
"density": 1.8546745380060223,
"density_atomic": 0.06431925060584011,
"volume": 1430.3649239291124,
"volume_molar": 9.362890119638921,
"formula_full": "B8 As4 H52 C12 Br12 N4",
"formula_reduced": "B2AsH13C3Br3N",
"formula_anonymous": "ABC2D3E3F13",
"energy": -440.8330203399999,
"energy_per_atom": -4.791663264565217,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -432.98102034,
"band_gap": 4.675000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1075605,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.897000Z",
"spacegroup": 14
},
{
"id": "mp-699459",
"created_at": "2022-09-04T14:47:40.071813Z",
"structure_string": "Cs2 Li2 H8 S4 N4 O12\n1.0\n-5.595736 0.000000 0.000000\n-0.469126 -8.038934 0.000000\n2.334421 2.525255 9.376918\nCs Li H S N O\n2 2 8 4 4 12\ndirect\n0.802875 0.242026 0.085028 Cs\n0.197125 0.757974 0.914972 Cs\n0.645508 0.387326 0.708751 Li\n0.354492 0.612674 0.291249 Li\n0.098471 0.270418 0.504546 H\n0.901529 0.729582 0.495454 H\n0.200622 0.464638 0.512449 H\n0.799378 0.535362 0.487551 H\n0.286230 0.031232 0.645528 H\n0.713770 0.968768 0.354472 H\n0.981686 0.046953 0.640412 H\n0.018314 0.953047 0.359588 H\n0.392217 0.256179 0.383704 S\n0.607783 0.743821 0.616296 S\n0.198252 0.251618 0.814847 S\n0.801748 0.748382 0.185153 S\n0.149282 0.344831 0.445564 N\n0.850718 0.655169 0.554436 N\n0.140127 0.114073 0.653262 N\n0.859873 0.885927 0.346738 N\n0.316545 0.080775 0.299989 O\n0.683455 0.919225 0.700011 O\n0.437811 0.368092 0.296706 O\n0.562189 0.631908 0.703294 O\n0.604764 0.257515 0.504496 O\n0.395236 0.742485 0.495504 O\n0.416670 0.348126 0.819418 O\n0.583330 0.651874 0.180582 O\n0.243213 0.157260 0.925520 O\n0.756787 0.842740 0.074480 O\n0.977445 0.359947 0.816655 O\n0.022555 0.640053 0.183345 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Cs",
"Li",
"H",
"S",
"N",
"O"
],
"chemical_system": "Cs-H-Li-N-O-S",
"density": 2.6141165086073865,
"density_atomic": 0.07586372796210931,
"volume": 421.80895745042517,
"volume_molar": 7.938102861235348,
"formula_full": "Cs2 Li2 H8 S4 N4 O12",
"formula_reduced": "CsLiH4S2(NO3)2",
"formula_anonymous": "ABC2D2E4F6",
"energy": -188.73597927,
"energy_per_atom": -5.8979993521875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.04797927,
"band_gap": 5.5265,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006283,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.869000Z",
"spacegroup": 2
},
{
"id": "mp-744831",
"created_at": "2022-09-04T14:46:58.539444Z",
"structure_string": "Mn4 H48 C8 N4 Cl12 O8\n1.0\n6.700707 -9.636358 0.000000\n6.700707 9.636358 0.000000\n0.000000 0.000000 11.798537\nMn H C N Cl O\n4 48 8 4 12 8\ndirect\n0.378950 0.378950 0.614379 Mn\n0.621050 0.621050 0.385621 Mn\n0.121050 0.121050 0.114379 Mn\n0.878950 0.878950 0.885621 Mn\n0.817807 0.778445 0.724215 H\n0.221555 0.182193 0.275785 H\n0.721555 0.682193 0.224215 H\n0.317807 0.278445 0.775785 H\n0.182193 0.221555 0.275785 H\n0.778445 0.817807 0.724215 H\n0.278445 0.317807 0.775785 H\n0.682193 0.721555 0.224215 H\n0.508202 0.252129 0.009210 H\n0.747871 0.491798 0.990790 H\n0.247871 0.991798 0.509210 H\n0.008202 0.752129 0.490790 H\n0.491798 0.747871 0.990790 H\n0.252129 0.508202 0.009210 H\n0.752129 0.008202 0.490790 H\n0.991798 0.247871 0.509210 H\n0.598096 0.340067 0.564395 H\n0.659933 0.401904 0.435605 H\n0.159933 0.901904 0.064395 H\n0.098096 0.840067 0.935605 H\n0.401904 0.659933 0.435605 H\n0.340067 0.598096 0.564395 H\n0.840067 0.098096 0.935605 H\n0.901904 0.159933 0.064395 H\n0.307671 0.969953 0.915986 H\n0.030047 0.692329 0.084014 H\n0.530047 0.192329 0.415986 H\n0.807671 0.469953 0.584014 H\n0.692329 0.030047 0.084014 H\n0.969953 0.307671 0.915986 H\n0.469953 0.807671 0.584014 H\n0.192329 0.530047 0.415986 H\n0.293501 0.816079 0.884283 H\n0.183921 0.706499 0.115717 H\n0.683921 0.206499 0.384283 H\n0.793501 0.316079 0.615717 H\n0.706499 0.183921 0.115717 H\n0.816079 0.293501 0.884283 H\n0.316079 0.793501 0.615717 H\n0.206499 0.683921 0.384283 H\n0.618285 0.146839 0.518515 H\n0.853161 0.381715 0.481485 H\n0.353161 0.881715 0.018515 H\n0.118285 0.646839 0.981485 H\n0.381715 0.853161 0.481485 H\n0.146839 0.618285 0.518515 H\n0.646839 0.118285 0.981485 H\n0.881715 0.353161 0.018515 H\n0.287286 0.878793 0.951437 C\n0.121207 0.712714 0.048563 C\n0.621207 0.212714 0.451437 C\n0.787286 0.378793 0.548563 C\n0.712714 0.121207 0.048563 C\n0.878793 0.287286 0.951437 C\n0.378793 0.787286 0.548563 C\n0.212714 0.621207 0.451437 C\n0.662881 0.337119 0.500000 N\n0.162881 0.837119 0.000000 N\n0.337119 0.662881 0.500000 N\n0.837119 0.162881 0.000000 N\n0.146870 0.146870 0.930760 Cl\n0.853130 0.853130 0.069240 Cl\n0.353130 0.353130 0.430760 Cl\n0.646870 0.646870 0.569240 Cl\n0.513254 0.263387 0.900541 Cl\n0.736613 0.486746 0.099459 Cl\n0.236613 0.986746 0.400541 Cl\n0.013254 0.763387 0.599459 Cl\n0.486746 0.736613 0.099459 Cl\n0.263387 0.513254 0.900541 Cl\n0.763387 0.013254 0.599459 Cl\n0.986746 0.236613 0.400541 Cl\n0.170616 0.007178 0.154024 O\n0.992822 0.829384 0.845976 O\n0.492822 0.329384 0.654024 O\n0.670616 0.507178 0.345976 O\n0.829384 0.992822 0.845976 O\n0.007178 0.170616 0.154024 O\n0.507178 0.670616 0.345976 O\n0.329384 0.492822 0.654024 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O",
"density": 1.0611389489359193,
"density_atomic": 0.0551299473125006,
"volume": 1523.6727784964376,
"volume_molar": 10.923538028911723,
"formula_full": "Mn4 H48 C8 N4 Cl12 O8",
"formula_reduced": "MnH12C2NCl3O2",
"formula_anonymous": "ABC2D2E3F12",
"energy": -402.60858075,
"energy_per_atom": -4.792959294642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.62858075,
"band_gap": 1.1092,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0473416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.128000Z",
"spacegroup": 64
},
{
"id": "mp-766537",
"created_at": "2022-09-04T14:46:53.501975Z",
"structure_string": "Li12 V1 Cr3 P4 C4 O28\n1.0\n6.488313 0.000000 0.000000\n0.000000 8.600119 0.000000\n0.000000 0.793070 9.978988\nLi V Cr P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.910215 0.620636 Li\n0.000000 0.908339 0.119834 Li\n0.224554 0.726144 0.876480 Li\n0.775446 0.726144 0.876480 Li\n0.225157 0.725145 0.376203 Li\n0.774843 0.725145 0.376203 Li\n0.721721 0.274000 0.623023 Li\n0.278279 0.274000 0.623023 Li\n0.723213 0.274690 0.124266 Li\n0.276787 0.274690 0.124266 Li\n0.500000 0.092390 0.879172 Li\n0.500000 0.094180 0.379337 Li\n0.000000 0.329787 0.396267 V\n0.500000 0.664841 0.607256 Cr\n0.500000 0.664111 0.108854 Cr\n0.000000 0.334733 0.892071 Cr\n0.000000 0.588763 0.640857 P\n0.000000 0.586799 0.142791 P\n0.500000 0.411076 0.858316 P\n0.500000 0.410032 0.359285 P\n0.500000 0.968707 0.647096 C\n0.500000 0.968854 0.147485 C\n0.000000 0.031620 0.851680 C\n0.000000 0.035212 0.350467 C\n0.500000 0.935834 0.523731 O\n0.000000 0.886450 0.822069 O\n0.500000 0.934968 0.023846 O\n0.500000 0.854590 0.741971 O\n0.000000 0.889923 0.322815 O\n0.500000 0.855473 0.242633 O\n0.187046 0.689069 0.586426 O\n0.812954 0.689069 0.586426 O\n0.186381 0.687927 0.088447 O\n0.813619 0.687927 0.088447 O\n0.500000 0.578211 0.905459 O\n0.000000 0.576813 0.796352 O\n0.500000 0.577888 0.405953 O\n0.000000 0.572411 0.299392 O\n0.500000 0.420657 0.702706 O\n0.000000 0.423037 0.591358 O\n0.500000 0.421350 0.203395 O\n0.000000 0.421386 0.094200 O\n0.312959 0.311815 0.913721 O\n0.687041 0.311815 0.913721 O\n0.684322 0.309743 0.415031 O\n0.315678 0.309743 0.415031 O\n0.000000 0.142351 0.755046 O\n0.500000 0.111724 0.679761 O\n0.000000 0.146267 0.254354 O\n0.000000 0.066978 0.974519 O\n0.500000 0.112163 0.179118 O\n0.000000 0.074801 0.472724 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Li-O-P-V",
"density": 2.714162868938741,
"density_atomic": 0.09338574554113047,
"volume": 556.8301639472088,
"volume_molar": 6.4486723590460935,
"formula_full": "Li12 V1 Cr3 P4 C4 O28",
"formula_reduced": "Li12VCr3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -382.87121044,
"energy_per_atom": -7.362907893076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.93821044,
"band_gap": 1.9837,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9992342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.535000Z",
"spacegroup": 6
},
{
"id": "mp-1218883",
"created_at": "2022-09-04T14:39:06.719864Z",
"structure_string": "Sr2 Ce1 Eu1 Cu2 Ru1 O10\n1.0\n2.757917 2.754192 0.000000\n-2.757917 2.754192 0.000000\n0.000000 2.744289 14.470642\nSr Ce Eu Cu Ru O\n2 1 1 2 1 10\ndirect\n0.575212 0.575212 0.841196 Sr\n0.417173 0.417173 0.152500 Sr\n0.293366 0.293366 0.412160 Ce\n0.704135 0.704135 0.590787 Eu\n0.141137 0.141137 0.713880 Cu\n0.854858 0.854858 0.286073 Cu\n0.972774 0.972774 0.000318 Ru\n0.062765 0.062765 0.866099 O\n0.926074 0.926074 0.136416 O\n0.645883 0.146563 0.704518 O\n0.146563 0.645883 0.704518 O\n0.348206 0.848898 0.299535 O\n0.848898 0.348206 0.299535 O\n0.752719 0.252706 0.494105 O\n0.252706 0.752719 0.494105 O\n0.474413 0.954117 0.002127 O\n0.954117 0.474413 0.002127 O\n",
"nsites": 17,
"nelements": 6,
"elements": [
"Sr",
"Ce",
"Eu",
"Cu",
"Ru",
"O"
],
"chemical_system": "Ce-Cu-Eu-O-Ru-Sr",
"density": 6.461952007932866,
"density_atomic": 0.07733137317971936,
"volume": 219.83315827706465,
"volume_molar": 7.787448369763778,
"formula_full": "Sr2 Ce1 Eu1 Cu2 Ru1 O10",
"formula_reduced": "Sr2CeEuCu2RuO10",
"formula_anonymous": "ABCD2E2F10",
"energy": -128.06651369,
"energy_per_atom": -7.533324334705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.19651369,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9050614,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.413000Z",
"spacegroup": 8
}
]
}