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=is_stable&page=12155",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=12153",
"results": [
{
"id": "mp-1207522",
"created_at": "2022-09-04T14:47:37.310171Z",
"structure_string": "Yb4 P4 O8\n1.0\n6.041882 0.000000 0.000000\n0.000000 6.041882 0.000000\n-3.020941 -3.020941 5.796464\nYb P O\n4 4 8\ndirect\n0.625000 0.875000 0.250000 Yb\n0.625000 0.375000 0.250000 Yb\n0.625000 0.375000 0.750000 Yb\n0.125000 0.375000 0.750000 Yb\n0.125000 0.375000 0.250000 P\n0.125000 0.875000 0.250000 P\n0.125000 0.875000 0.750000 P\n0.625000 0.875000 0.750000 P\n0.395297 0.173471 0.346965 O\n0.951668 0.173494 0.346965 O\n0.423494 0.145297 0.846965 O\n0.854703 0.576529 0.153035 O\n0.423471 0.701668 0.846965 O\n0.298332 0.576506 0.153035 O\n0.826506 0.604703 0.653035 O\n0.826529 0.048332 0.653035 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Yb",
"P",
"O"
],
"chemical_system": "O-P-Yb",
"density": 7.408607500673612,
"density_atomic": 0.07561576696085612,
"volume": 211.59608165163084,
"volume_molar": 7.964133674816089,
"formula_full": "Yb4 P4 O8",
"formula_reduced": "YbPO2",
"formula_anonymous": "ABC2",
"energy": -98.76099979,
"energy_per_atom": -6.172562486875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.26499979,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.497000Z",
"spacegroup": 141
},
{
"id": "mp-1214395",
"created_at": "2022-09-04T14:47:37.346589Z",
"structure_string": "Ba8 In8 F40\n1.0\n7.880238 0.000000 0.000000\n0.000000 7.741133 0.000000\n0.000000 1.482910 15.843189\nBa In F\n8 8 40\ndirect\n0.345943 0.999448 0.136774 Ba\n0.654057 0.000552 0.863226 Ba\n0.845943 0.000552 0.363226 Ba\n0.154057 0.999448 0.636774 Ba\n0.847575 0.309918 0.087233 Ba\n0.152425 0.690082 0.912767 Ba\n0.347575 0.690082 0.412767 Ba\n0.652425 0.309918 0.587233 Ba\n0.880487 0.505191 0.338594 In\n0.119513 0.494809 0.661406 In\n0.380487 0.494809 0.161406 In\n0.619513 0.505191 0.838594 In\n0.816567 0.810008 0.124975 In\n0.183433 0.189992 0.875025 In\n0.316567 0.189992 0.375025 In\n0.683433 0.810008 0.624975 In\n0.302102 0.684902 0.067023 F\n0.697898 0.315098 0.932977 F\n0.802102 0.315098 0.432977 F\n0.197898 0.684902 0.567023 F\n0.920707 0.648710 0.040766 F\n0.079293 0.351290 0.959234 F\n0.420707 0.351290 0.459234 F\n0.579293 0.648710 0.540766 F\n0.488199 0.996415 0.609326 F\n0.511801 0.003585 0.390674 F\n0.988199 0.003585 0.890674 F\n0.011801 0.996415 0.109326 F\n0.693715 0.969773 0.206335 F\n0.306285 0.030227 0.793665 F\n0.193715 0.030227 0.293665 F\n0.806285 0.969773 0.706335 F\n0.945754 0.678270 0.228815 F\n0.054246 0.321730 0.771185 F\n0.445754 0.321730 0.271185 F\n0.554246 0.678270 0.728815 F\n0.675882 0.960244 0.033290 F\n0.324118 0.039756 0.966710 F\n0.175882 0.039756 0.466710 F\n0.824118 0.960244 0.533290 F\n0.667874 0.660150 0.350900 F\n0.332126 0.339850 0.649100 F\n0.167874 0.339850 0.149100 F\n0.832126 0.660150 0.850900 F\n0.835388 0.311951 0.258020 F\n0.164612 0.688049 0.741980 F\n0.335388 0.688049 0.241980 F\n0.664612 0.311951 0.758020 F\n0.505961 0.302120 0.099486 F\n0.494039 0.697880 0.900514 F\n0.005961 0.697880 0.400514 F\n0.994039 0.302120 0.599486 F\n0.632712 0.607653 0.145393 F\n0.367288 0.392347 0.854607 F\n0.132712 0.392347 0.354607 F\n0.867288 0.607653 0.645393 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"In",
"F"
],
"chemical_system": "Ba-F-In",
"density": 4.771484790940268,
"density_atomic": 0.05794307783823338,
"volume": 966.4657468894196,
"volume_molar": 10.393201370511816,
"formula_full": "Ba8 In8 F40",
"formula_reduced": "BaInF5",
"formula_anonymous": "ABC5",
"energy": -306.19480943,
"energy_per_atom": -5.467764454107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.71480943,
"band_gap": 4.7954,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.468000Z",
"spacegroup": 14
},
{
"id": "mp-1196958",
"created_at": "2022-09-04T14:47:37.363567Z",
"structure_string": "V12 O26\n1.0\n3.752871 0.000000 0.000000\n0.000000 10.252852 0.000000\n0.000000 2.294027 12.006783\nV O\n12 26\ndirect\n0.251346 0.360348 0.082010 V\n0.748654 0.360348 0.582010 V\n0.247676 0.631601 0.909285 V\n0.752324 0.631601 0.409285 V\n0.248014 0.363360 0.780452 V\n0.751986 0.363360 0.280452 V\n0.251741 0.629307 0.210485 V\n0.748259 0.629307 0.710485 V\n0.293412 0.992771 0.151572 V\n0.706588 0.992771 0.651572 V\n0.231948 0.000211 0.855261 V\n0.768052 0.000211 0.355261 V\n0.258325 0.995924 0.313749 O\n0.741675 0.995924 0.813749 O\n0.248630 0.381304 0.614558 O\n0.751370 0.381304 0.114558 O\n0.251749 0.408974 0.240433 O\n0.748251 0.408974 0.740433 O\n0.250054 0.995566 0.996587 O\n0.749946 0.995566 0.496587 O\n0.254484 0.193398 0.110671 O\n0.745516 0.193398 0.610671 O\n0.241762 0.195475 0.818738 O\n0.758238 0.195475 0.318738 O\n0.249358 0.404417 0.935642 O\n0.750642 0.404417 0.435642 O\n0.239553 0.995800 0.675415 O\n0.760447 0.995800 0.175415 O\n0.252302 0.609356 0.376509 O\n0.747698 0.609356 0.876509 O\n0.248207 0.584154 0.750165 O\n0.751793 0.584154 0.250165 O\n0.243189 0.797554 0.882277 O\n0.756811 0.797554 0.382277 O\n0.256597 0.798143 0.173929 O\n0.743403 0.798143 0.673929 O\n0.250126 0.587085 0.055819 O\n0.749874 0.587085 0.555819 O\n",
"nsites": 38,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 3.6923593294799426,
"density_atomic": 0.08225240594016252,
"volume": 461.99256502775705,
"volume_molar": 7.321537517554227,
"formula_full": "V12 O26",
"formula_reduced": "V6O13",
"formula_anonymous": "A6B13",
"energy": -328.53173061,
"energy_per_atom": -8.645571858157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.26973061,
"band_gap": 0.0332000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999408,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.762000Z",
"spacegroup": 7
},
{
"id": "mp-768150",
"created_at": "2022-09-04T14:47:37.488268Z",
"structure_string": "Li2 Bi6 Br4 O8\n1.0\n2.778241 -6.475246 0.000000\n2.778241 6.475246 0.000000\n0.000000 0.000000 11.077326\nLi Bi Br O\n2 6 4 8\ndirect\n0.213170 0.786830 0.750000 Li\n0.786830 0.213170 0.250000 Li\n0.848172 0.151828 0.750000 Bi\n0.338551 0.661449 0.005718 Bi\n0.661449 0.338551 0.994282 Bi\n0.151828 0.848172 0.250000 Bi\n0.338551 0.661449 0.494282 Bi\n0.661449 0.338551 0.505718 Bi\n0.490519 0.509481 0.750000 Br\n0.000000 0.000000 0.000000 Br\n0.509481 0.490519 0.250000 Br\n0.000000 0.000000 0.500000 Br\n0.003484 0.489342 0.876480 O\n0.510658 0.996516 0.876480 O\n0.996516 0.510658 0.123520 O\n0.489342 0.003484 0.123520 O\n0.996516 0.510658 0.376480 O\n0.003484 0.489342 0.623520 O\n0.489342 0.003484 0.376480 O\n0.510658 0.996516 0.623520 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Bi",
"Br",
"O"
],
"chemical_system": "Bi-Br-Li-O",
"density": 7.146891758887493,
"density_atomic": 0.05018094950561035,
"volume": 398.55762389996136,
"volume_molar": 12.000850560483537,
"formula_full": "Li2 Bi6 Br4 O8",
"formula_reduced": "LiBi3(BrO2)2",
"formula_anonymous": "AB2C3D4",
"energy": -107.78839308,
"energy_per_atom": -5.389419654,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.15639308000002,
"band_gap": 2.5094000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.980000Z",
"spacegroup": 63
},
{
"id": "mp-540064",
"created_at": "2022-09-04T14:47:37.565746Z",
"structure_string": "Li2 Co2 P8 O24\n1.0\n9.161392 0.000000 0.000000\n0.000000 7.253272 0.000000\n0.000000 2.549911 7.216058\nLi Co P O\n2 2 8 24\ndirect\n0.667091 0.378686 0.412518 Li\n0.167091 0.621314 0.587482 Li\n0.999898 0.244026 0.757659 Co\n0.499898 0.755974 0.242341 Co\n0.289083 0.910456 0.868780 P\n0.413588 0.047736 0.478209 P\n0.711891 0.598058 0.640712 P\n0.913588 0.952264 0.521791 P\n0.580566 0.444217 0.022007 P\n0.211891 0.401942 0.359288 P\n0.789083 0.089544 0.131220 P\n0.080566 0.555783 0.977993 P\n0.942173 0.654487 0.987187 O\n0.095035 0.439573 0.842561 O\n0.550109 0.157202 0.476977 O\n0.050109 0.842798 0.523023 O\n0.907839 0.094977 0.994177 O\n0.678035 0.930846 0.172697 O\n0.774109 0.814640 0.581383 O\n0.600247 0.592036 0.496401 O\n0.720635 0.303459 0.076429 O\n0.595035 0.560427 0.157439 O\n0.870237 0.090631 0.317819 O\n0.442173 0.345513 0.012813 O\n0.406278 0.909398 0.366950 O\n0.178035 0.069154 0.827303 O\n0.370237 0.909369 0.682181 O\n0.129967 0.403983 0.175419 O\n0.324540 0.559093 0.328693 O\n0.274109 0.185360 0.418617 O\n0.906278 0.090602 0.633050 O\n0.824540 0.440907 0.671307 O\n0.629967 0.596017 0.824581 O\n0.407839 0.905023 0.005823 O\n0.220635 0.696541 0.923571 O\n0.100247 0.407964 0.503599 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.6440909750843598,
"density_atomic": 0.07507702506577225,
"volume": 479.5075453304351,
"volume_molar": 8.021283148505447,
"formula_full": "Li2 Co2 P8 O24",
"formula_reduced": "LiCo(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -265.10240256,
"energy_per_atom": -7.363955626666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.33840256,
"band_gap": 0.9577,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999351,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.926000Z",
"spacegroup": 4
},
{
"id": "mp-776489",
"created_at": "2022-09-04T14:47:37.630012Z",
"structure_string": "Li8 Fe4 O8 F4\n1.0\n-5.169561 0.000000 0.000000\n2.541293 4.525511 0.000000\n-0.760499 -1.579668 -9.735454\nLi Fe O F\n8 4 8 4\ndirect\n0.800870 0.117616 0.997848 Li\n0.161267 0.307249 0.504347 Li\n0.494348 0.494747 0.006408 Li\n0.524151 0.760837 0.745638 Li\n0.486900 0.223527 0.249613 Li\n0.522508 0.032834 0.498752 Li\n0.828480 0.657305 0.493543 Li\n0.190572 0.868690 0.995501 Li\n0.788231 0.395730 0.752989 Fe\n0.159121 0.079011 0.749741 Fe\n0.170208 0.590710 0.249598 Fe\n0.859012 0.965716 0.249701 Fe\n0.854491 0.075212 0.639265 O\n0.158909 0.222716 0.133340 O\n0.492226 0.132566 0.869246 O\n0.853150 0.304002 0.366887 O\n0.486177 0.357798 0.633059 O\n0.503394 0.853299 0.137642 O\n0.860812 0.786548 0.861515 O\n0.139023 0.929854 0.361551 O\n0.165062 0.456342 0.875360 F\n0.498398 0.632860 0.379570 F\n0.166308 0.712242 0.624752 F\n0.836383 0.542592 0.124137 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.520675014844335,
"density_atomic": 0.10537406727867125,
"volume": 227.76002312342968,
"volume_molar": 5.715012161458952,
"formula_full": "Li8 Fe4 O8 F4",
"formula_reduced": "Li2FeO2F",
"formula_anonymous": "ABC2D2",
"energy": -150.37778448,
"energy_per_atom": -6.26574102,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.00978448,
"band_gap": 1.6758000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9983324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.090000Z",
"spacegroup": 1
},
{
"id": "mp-1201453",
"created_at": "2022-09-04T14:47:59.605739Z",
"structure_string": "Mn2 Zn2 H44 C10 N20 Cl8 O12\n1.0\n7.820631 0.000000 0.000000\n-2.651868 12.245170 0.000000\n-3.086507 -5.430898 12.432448\nMn Zn H C N Cl O\n2 2 44 10 20 8 12\ndirect\n0.972573 0.773999 0.749275 Mn\n0.027427 0.226001 0.250725 Mn\n0.538215 0.277832 0.699424 Zn\n0.461785 0.722168 0.300576 Zn\n0.022252 0.785807 0.383920 H\n0.977748 0.214193 0.616080 H\n0.889572 0.862003 0.449984 H\n0.110428 0.137997 0.550016 H\n0.222238 0.719015 0.601360 H\n0.777762 0.280985 0.398640 H\n0.218833 0.706541 0.471549 H\n0.781167 0.293459 0.528451 H\n0.470922 0.909853 0.810801 H\n0.529078 0.090147 0.189199 H\n0.475494 0.000591 0.741380 H\n0.524506 0.999409 0.258620 H\n0.796377 0.910085 0.623801 H\n0.203623 0.089915 0.376199 H\n0.647629 0.997742 0.633801 H\n0.352371 0.002258 0.366199 H\n0.483025 0.556871 0.768891 H\n0.516975 0.443129 0.231109 H\n0.530040 0.692345 0.754745 H\n0.469960 0.307655 0.245255 H\n0.030841 0.545932 0.775407 H\n0.969159 0.454068 0.224593 H\n0.193733 0.469448 0.773057 H\n0.806267 0.530552 0.226943 H\n0.278079 0.114067 0.062502 H\n0.721921 0.885933 0.937498 H\n0.339227 0.219126 0.012968 H\n0.660773 0.780874 0.987032 H\n0.141022 0.022500 0.739825 H\n0.858978 0.977500 0.260175 H\n0.273827 0.168510 0.830699 H\n0.726173 0.831490 0.169301 H\n0.933634 0.620045 0.054455 H\n0.066366 0.379955 0.945545 H\n0.774424 0.540473 0.924976 H\n0.225576 0.459527 0.075024 H\n0.162521 0.792488 0.090113 H\n0.837479 0.207512 0.909887 H\n0.168631 0.847159 0.989142 H\n0.831369 0.152841 0.010858 H\n0.723243 0.539574 0.611597 H\n0.276757 0.460426 0.388403 H\n0.731143 0.618689 0.544932 H\n0.268857 0.381311 0.455068 H\n0.056422 0.800517 0.539486 C\n0.943578 0.199483 0.460514 C\n0.664288 0.910452 0.734796 C\n0.335712 0.089548 0.265204 C\n0.269785 0.630683 0.760783 C\n0.730215 0.369317 0.239217 C\n0.211931 0.047642 0.898588 C\n0.788069 0.952358 0.101412 C\n0.964608 0.691324 0.942581 C\n0.035392 0.308676 0.057419 C\n0.986528 0.819129 0.451446 N\n0.013472 0.180871 0.548554 N\n0.179068 0.739621 0.537397 N\n0.820932 0.260379 0.462603 N\n0.545689 0.958651 0.780139 N\n0.454311 0.041349 0.219861 N\n0.716205 0.949115 0.663499 N\n0.283795 0.050885 0.336501 N\n0.443712 0.628704 0.767081 N\n0.556288 0.371296 0.232919 N\n0.149987 0.536502 0.761485 N\n0.850013 0.463498 0.238515 N\n0.304028 0.131473 0.999905 N\n0.695972 0.868527 0.000095 N\n0.206113 0.082964 0.816945 N\n0.793887 0.917036 0.183055 N\n0.879101 0.614359 0.978558 N\n0.120899 0.385641 0.021442 N\n0.116835 0.781335 0.011873 N\n0.883165 0.218665 0.988127 N\n0.510436 0.371173 0.581716 Cl\n0.489564 0.628827 0.418284 Cl\n0.373109 0.080767 0.608181 Cl\n0.626891 0.919233 0.391819 Cl\n0.845603 0.292962 0.759816 Cl\n0.154397 0.707038 0.240184 Cl\n0.441104 0.367911 0.839736 Cl\n0.558896 0.632089 0.160264 Cl\n0.007915 0.841404 0.623515 O\n0.992085 0.158596 0.376485 O\n0.726944 0.836297 0.764395 O\n0.273056 0.163703 0.235605 O\n0.223145 0.720299 0.753698 O\n0.776855 0.279701 0.246302 O\n0.140393 0.939797 0.883506 O\n0.859607 0.060203 0.116494 O\n0.899505 0.677257 0.845025 O\n0.100495 0.322743 0.154975 O\n0.803488 0.608523 0.606821 O\n0.196512 0.391477 0.393179 O\n",
"nsites": 98,
"nelements": 7,
"elements": [
"Mn",
"Zn",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O-Zn",
"density": 1.6191277305227554,
"density_atomic": 0.08231193482561111,
"volume": 1190.5928369637545,
"volume_molar": 7.316242502085164,
"formula_full": "Mn2 Zn2 H44 C10 N20 Cl8 O12",
"formula_reduced": "MnZnH22C5N10(Cl2O3)2",
"formula_anonymous": "ABC4D5E6F10G22",
"energy": -589.02075794,
"energy_per_atom": -6.010415897346938,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.30875794,
"band_gap": 4.0945,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9995307,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.223000Z",
"spacegroup": 2
},
{
"id": "mp-1197058",
"created_at": "2022-09-04T14:47:37.365150Z",
"structure_string": "Mg4 H16 Se4 O20\n1.0\n-6.456322 0.000000 1.026869\n0.037456 0.000000 -7.774941\n0.000000 -8.975752 0.000000\nMg H Se O\n4 16 4 20\ndirect\n0.844980 0.012955 0.138542 Mg\n0.344980 0.512955 0.361458 Mg\n0.155020 0.987045 0.861458 Mg\n0.655020 0.487045 0.638542 Mg\n0.066772 0.143379 0.361834 H\n0.566772 0.643379 0.138166 H\n0.933228 0.856621 0.638166 H\n0.433228 0.356621 0.861834 H\n0.831639 0.128770 0.423615 H\n0.331639 0.628770 0.076385 H\n0.168361 0.871230 0.576385 H\n0.668361 0.371230 0.923615 H\n0.985592 0.296010 0.986981 H\n0.485592 0.796010 0.513019 H\n0.014408 0.703990 0.013019 H\n0.514408 0.203990 0.486981 H\n0.931310 0.370695 0.145927 H\n0.431310 0.870695 0.354073 H\n0.068690 0.629305 0.854073 H\n0.568690 0.129305 0.645927 H\n0.602624 0.836588 0.844571 Se\n0.102624 0.336588 0.655429 Se\n0.397376 0.163412 0.155429 Se\n0.897376 0.663412 0.344571 Se\n0.678181 0.764324 0.672590 O\n0.178181 0.264324 0.827410 O\n0.321819 0.235676 0.327410 O\n0.821819 0.735676 0.172591 O\n0.464564 0.998794 0.795254 O\n0.964564 0.498794 0.704746 O\n0.535436 0.001206 0.204746 O\n0.035436 0.501206 0.295254 O\n0.830633 0.959431 0.910405 O\n0.330633 0.459431 0.589595 O\n0.169367 0.040569 0.089595 O\n0.669367 0.540569 0.410405 O\n0.922115 0.079758 0.353029 O\n0.422115 0.579758 0.146971 O\n0.077885 0.920242 0.646971 O\n0.577885 0.420242 0.853029 O\n0.875466 0.288224 0.063823 O\n0.375466 0.788224 0.436177 O\n0.124534 0.711776 0.936177 O\n0.624534 0.211776 0.563823 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"H",
"Se",
"O"
],
"chemical_system": "H-Mg-O-Se",
"density": 2.763198991246917,
"density_atomic": 0.09773102214842849,
"volume": 450.2152851033853,
"volume_molar": 6.161954134536631,
"formula_full": "Mg4 H16 Se4 O20",
"formula_reduced": "MgH4SeO5",
"formula_anonymous": "ABC4D5",
"energy": -245.68413272,
"energy_per_atom": -5.5837302890909095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.94413272,
"band_gap": 4.7945,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011711,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.422000Z",
"spacegroup": 14
},
{
"id": "mp-752574",
"created_at": "2022-09-04T14:47:37.388523Z",
"structure_string": "Co6 O7 F5\n1.0\n3.105824 4.506400 0.000000\n-3.105824 4.506400 0.000000\n0.000000 3.106408 6.834889\nCo O F\n6 7 5\ndirect\n0.696299 0.679307 0.854581 Co\n0.669661 0.658273 0.327803 Co\n0.341727 0.330339 0.672197 Co\n0.320693 0.303701 0.145419 Co\n0.003660 0.996340 0.500000 Co\n0.980213 0.019787 0.000000 Co\n0.964248 0.353737 0.330451 O\n0.646263 0.035752 0.669549 O\n0.216113 0.228451 0.964918 O\n0.771549 0.783887 0.035082 O\n0.361369 0.956937 0.332591 O\n0.043063 0.638631 0.667409 O\n0.682925 0.317075 0.000000 O\n0.573902 0.571365 0.628634 F\n0.896455 0.892523 0.299059 F\n0.428635 0.426098 0.371366 F\n0.107477 0.103545 0.700941 F\n0.295748 0.704252 0.000000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.865461803417835,
"density_atomic": 0.09408154996819762,
"volume": 191.32337855918126,
"volume_molar": 6.400979535345309,
"formula_full": "Co6 O7 F5",
"formula_reduced": "Co6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -113.6472358,
"energy_per_atom": -6.313735322222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.7002358,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9989494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.199000Z",
"spacegroup": 5
},
{
"id": "mp-568887",
"created_at": "2022-09-04T14:47:37.442263Z",
"structure_string": "Rb2 Cr2 Cl6\n1.0\n3.550666 6.189340 0.000000\n-3.550666 6.189340 0.000000\n0.000000 0.251316 6.307595\nRb Cr Cl\n2 2 6\ndirect\n0.665821 0.665821 0.754806 Rb\n0.334179 0.334179 0.245194 Rb\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.842414 0.317695 0.219848 Cl\n0.317695 0.842414 0.219848 Cl\n0.836788 0.836788 0.309545 Cl\n0.157586 0.682305 0.780152 Cl\n0.682305 0.157586 0.780152 Cl\n0.163212 0.163212 0.690455 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Cr",
"Cl"
],
"chemical_system": "Cl-Cr-Rb",
"density": 2.9208256081964095,
"density_atomic": 0.03607049000329744,
"volume": 277.2349363450797,
"volume_molar": 16.695478102597097,
"formula_full": "Rb2 Cr2 Cl6",
"formula_reduced": "RbCrCl3",
"formula_anonymous": "ABC3",
"energy": -49.67126563999999,
"energy_per_atom": -4.967126563999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.98726564,
"band_gap": 0.1532999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000732,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.331000Z",
"spacegroup": 12
},
{
"id": "mp-776317",
"created_at": "2022-09-04T14:47:37.827300Z",
"structure_string": "Li11 V12 O24 F24\n1.0\n4.891963 0.000000 0.000000\n0.128173 7.843607 0.000000\n0.262275 2.147478 22.129695\nLi V O F\n11 12 24 24\ndirect\n0.759950 0.974740 0.875904 Li\n0.249899 0.362573 0.790683 Li\n0.247144 0.867911 0.801343 Li\n0.222185 0.771496 0.694111 Li\n0.754321 0.307923 0.543081 Li\n0.252407 0.201469 0.468286 Li\n0.251150 0.695258 0.457043 Li\n0.221262 0.109056 0.360214 Li\n0.758273 0.635890 0.207779 Li\n0.245347 0.028810 0.124933 Li\n0.214874 0.460258 0.043874 Li\n0.227539 0.211362 0.940593 V\n0.273731 0.718025 0.944854 V\n0.769872 0.121828 0.719799 V\n0.716666 0.609094 0.719416 V\n0.270973 0.052615 0.612802 V\n0.220599 0.542274 0.607553 V\n0.774573 0.453574 0.387232 V\n0.717080 0.942553 0.386115 V\n0.275356 0.387707 0.275359 V\n0.220184 0.874203 0.273938 V\n0.723148 0.273807 0.055317 V\n0.768474 0.790708 0.056172 V\n0.962169 0.302153 0.988960 O\n0.106323 0.018482 0.938856 O\n0.554005 0.804152 0.988869 O\n0.371861 0.519035 0.941911 O\n0.892594 0.314080 0.726312 O\n0.063711 0.015333 0.680868 O\n0.596337 0.806933 0.727174 O\n0.447543 0.531398 0.676765 O\n0.561994 0.145495 0.655160 O\n0.954758 0.637895 0.653797 O\n0.102127 0.348688 0.606796 O\n0.376137 0.855333 0.608181 O\n0.595573 0.140256 0.394053 O\n0.892583 0.647854 0.393042 O\n0.060657 0.353594 0.347032 O\n0.447777 0.864943 0.343332 O\n0.555319 0.473446 0.323435 O\n0.375786 0.188360 0.273694 O\n0.955411 0.971405 0.320807 O\n0.099235 0.681671 0.273113 O\n0.616504 0.473251 0.059902 O\n0.452142 0.199751 0.008891 O\n0.894340 0.982823 0.058783 O\n0.053383 0.688959 0.012493 O\n0.554235 0.181397 0.898087 F\n0.974054 0.736685 0.894351 F\n0.092731 0.318559 0.869299 F\n0.446884 0.831202 0.872989 F\n0.583550 0.498120 0.791196 F\n0.454260 0.123519 0.770503 F\n0.922381 0.004426 0.794523 F\n0.060999 0.645843 0.764590 F\n0.971540 0.067883 0.562749 F\n0.549303 0.515074 0.565516 F\n0.442774 0.166455 0.540521 F\n0.091891 0.649616 0.535696 F\n0.925548 0.336898 0.462004 F\n0.584067 0.831254 0.457760 F\n0.457263 0.455361 0.438398 F\n0.060762 0.980047 0.431285 F\n0.961815 0.394660 0.231475 F\n0.087370 0.982940 0.203157 F\n0.547261 0.847109 0.232108 F\n0.442558 0.497225 0.208121 F\n0.571846 0.165383 0.124642 F\n0.906747 0.677843 0.126971 F\n0.054143 0.283365 0.099517 F\n0.447319 0.815559 0.100764 F\n",
"nsites": 71,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.9873304883285114,
"density_atomic": 0.08361494940464294,
"volume": 849.130454608127,
"volume_molar": 7.202229748243565,
"formula_full": "Li11 V12 O24 F24",
"formula_reduced": "Li11V12(OF)24",
"formula_anonymous": "A11B12C24D24",
"energy": -482.14851864,
"energy_per_atom": -6.7908242061971835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.17251864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4822819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.676000Z",
"spacegroup": 1
},
{
"id": "mp-600561",
"created_at": "2022-09-04T14:47:37.851634Z",
"structure_string": "Li1 Rh1\n1.0\n1.339255 -2.319658 0.000000\n1.339255 2.319658 0.000000\n0.000000 0.000000 4.363905\nLi Rh\n1 1\ndirect\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.000000 Rh\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Li",
"Rh"
],
"chemical_system": "Li-Rh",
"density": 6.7273310890219,
"density_atomic": 0.07376281405636842,
"volume": 27.11393302418791,
"volume_molar": 8.164196061443604,
"formula_full": "Li1 Rh1",
"formula_reduced": "LiRh",
"formula_anonymous": "AB",
"energy": -9.65124457,
"energy_per_atom": -4.825622285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.65124457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.125000Z",
"spacegroup": 187
}
]
}