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=band_gap&page=10187",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10185",
"results": [
{
"id": "mp-1205403",
"created_at": "2022-09-04T14:44:11.923441Z",
"structure_string": "Al2 Se2 Cl14\n1.0\n-1.165499 5.356476 3.631103\n-1.148580 5.315206 -6.488824\n-10.169733 0.081956 0.867127\nAl Se Cl\n2 2 14\ndirect\n0.459353 0.398187 0.953201 Al\n0.210225 0.956134 0.517168 Al\n0.998227 0.008037 0.996054 Se\n0.782823 0.561399 0.527499 Se\n0.876441 0.793258 0.953232 Cl\n0.661938 0.190884 0.870541 Cl\n0.134160 0.340842 0.001184 Cl\n0.265665 0.894108 0.070063 Cl\n0.785410 0.049838 0.190259 Cl\n0.281232 0.013366 0.704784 Cl\n0.642319 0.345497 0.508958 Cl\n0.024659 0.463598 0.632388 Cl\n0.412635 0.751658 0.428425 Cl\n0.885834 0.898703 0.555995 Cl\n0.974853 0.569646 0.322831 Cl\n0.481872 0.590174 0.795810 Cl\n0.539895 0.479970 0.124472 Cl\n0.259561 0.155199 0.375334 Cl\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Al",
"Se",
"Cl"
],
"chemical_system": "Al-Cl-Se",
"density": 2.143118017037199,
"density_atomic": 0.0328018391481921,
"volume": 548.7497185349769,
"volume_molar": 18.359155816822284,
"formula_full": "Al2 Se2 Cl14",
"formula_reduced": "AlSeCl7",
"formula_anonymous": "ABC7",
"energy": -64.64312176,
"energy_per_atom": -3.591284542222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.04712176,
"band_gap": 2.5979,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.587000Z",
"spacegroup": 1
},
{
"id": "mp-860959",
"created_at": "2022-09-04T14:40:57.460643Z",
"structure_string": "Li5 Fe5 Si7 O24\n1.0\n7.848702 0.000000 0.000000\n0.047698 7.976885 0.000000\n0.006723 0.053330 9.318297\nLi Fe Si O\n5 5 7 24\ndirect\n0.301154 0.577259 0.745870 Li\n0.756017 0.500261 0.248840 Li\n0.537702 0.254549 0.280065 Li\n0.027318 0.238858 0.966044 Li\n0.243437 0.998600 0.004609 Li\n0.170926 0.615221 0.002678 Fe\n0.417974 0.433265 0.506246 Fe\n0.115550 0.322104 0.258895 Fe\n0.624667 0.177487 0.997251 Fe\n0.914095 0.064783 0.730330 Fe\n0.070447 0.911255 0.253661 Si\n0.666863 0.878502 0.250712 Si\n0.368120 0.846100 0.488667 Si\n0.878076 0.656989 0.757085 Si\n0.595274 0.588385 0.007747 Si\n0.831568 0.381777 0.507796 Si\n0.333073 0.128213 0.740173 Si\n0.375043 0.991173 0.612635 O\n0.870087 0.872851 0.296024 O\n0.541976 0.855595 0.389821 O\n0.855453 0.845453 0.698821 O\n0.194115 0.877649 0.392795 O\n0.139178 0.802654 0.116498 O\n0.641845 0.711200 0.147262 O\n0.740252 0.616080 0.886380 O\n0.364238 0.658433 0.560402 O\n0.072957 0.623609 0.816738 O\n0.405854 0.621226 0.941257 O\n0.838582 0.527162 0.628093 O\n0.086905 0.420274 0.077130 O\n0.640953 0.390838 0.431505 O\n0.948571 0.431423 0.367843 O\n0.615551 0.400827 0.083313 O\n0.327306 0.342823 0.341257 O\n0.360549 0.320448 0.679971 O\n0.876520 0.199076 0.569895 O\n0.823610 0.153569 0.901941 O\n0.094394 0.100162 0.186741 O\n0.444533 0.092531 0.887207 O\n0.141823 0.099044 0.808843 O\n0.610918 0.054917 0.175375 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.546059616286476,
"density_atomic": 0.07027747302306625,
"volume": 583.4017393673661,
"volume_molar": 8.569091205119785,
"formula_full": "Li5 Fe5 Si7 O24",
"formula_reduced": "Li5Fe5Si7O24",
"formula_anonymous": "A5B5C7D24",
"energy": -314.33647837,
"energy_per_atom": -7.666743374878049,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.56847837,
"band_gap": 2.5980000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.01792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.166000Z",
"spacegroup": 1
},
{
"id": "mp-759915",
"created_at": "2022-09-04T14:44:03.947324Z",
"structure_string": "Li4 Bi2 P6 O20\n1.0\n9.003535 0.000000 0.000000\n0.000000 5.109370 0.000000\n0.000000 1.501833 10.154817\nLi Bi P O\n4 2 6 20\ndirect\n0.076763 0.175700 0.422580 Li\n0.423237 0.175700 0.422580 Li\n0.576763 0.824300 0.577420 Li\n0.923237 0.824300 0.577420 Li\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n0.250000 0.321209 0.786543 P\n0.750000 0.361044 0.499318 P\n0.750000 0.516836 0.943859 P\n0.250000 0.483164 0.056141 P\n0.250000 0.638956 0.500682 P\n0.750000 0.678791 0.213457 P\n0.108466 0.156950 0.800666 O\n0.391534 0.156950 0.800666 O\n0.750000 0.219125 0.925271 O\n0.607653 0.201121 0.518559 O\n0.892347 0.201121 0.518559 O\n0.250000 0.387629 0.436601 O\n0.106490 0.341959 0.104655 O\n0.393510 0.341959 0.104655 O\n0.250000 0.517376 0.895947 O\n0.750000 0.466593 0.336832 O\n0.250000 0.533407 0.663168 O\n0.750000 0.482624 0.104053 O\n0.893510 0.658041 0.895345 O\n0.606490 0.658041 0.895345 O\n0.750000 0.612371 0.563399 O\n0.107653 0.798879 0.481441 O\n0.392347 0.798879 0.481441 O\n0.250000 0.780875 0.074729 O\n0.608466 0.843050 0.199334 O\n0.891534 0.843050 0.199334 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Li-O-P",
"density": 3.382444276634874,
"density_atomic": 0.06850108747232295,
"volume": 467.14586849339025,
"volume_molar": 8.79130679849889,
"formula_full": "Li4 Bi2 P6 O20",
"formula_reduced": "Li2BiP3O10",
"formula_anonymous": "AB2C3D10",
"energy": -227.80853583,
"energy_per_atom": -7.1190167446875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.06853583,
"band_gap": 2.5981,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.64e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.978000Z",
"spacegroup": 11
},
{
"id": "mp-1228185",
"created_at": "2022-09-04T14:47:58.860181Z",
"structure_string": "Ga8 As16 H102 C32 S36 O3\n1.0\n10.222926 0.000404 0.005931\n0.000512 12.891513 0.002519\n0.013752 0.004492 23.888911\nGa As H C S O\n8 16 102 32 36 3\ndirect\n0.000809 0.539197 0.601984 Ga\n0.499078 0.460828 0.102101 Ga\n0.500644 0.960883 0.398036 Ga\n0.998705 0.038800 0.897426 Ga\n0.223673 0.736654 0.644463 Ga\n0.276617 0.264613 0.144690 Ga\n0.723457 0.764790 0.355439 Ga\n0.777089 0.234892 0.855294 Ga\n0.079917 0.573548 0.746270 As\n0.420453 0.426631 0.246475 As\n0.579557 0.926701 0.253633 As\n0.921089 0.073118 0.753547 As\n0.435397 0.934498 0.693277 As\n0.063885 0.064606 0.194007 As\n0.936136 0.564622 0.305996 As\n0.563678 0.434516 0.805758 As\n0.785799 0.347675 0.551040 As\n0.714309 0.652363 0.051151 As\n0.285753 0.152357 0.448984 As\n0.213838 0.847800 0.949151 As\n0.282525 0.594512 0.520892 As\n0.217609 0.405647 0.020681 As\n0.782325 0.905731 0.479402 As\n0.718008 0.094408 0.979466 As\n0.700439 0.396188 0.455251 H\n0.799747 0.603893 0.955154 H\n0.200446 0.103797 0.544819 H\n0.299711 0.896151 0.044831 H\n0.596475 0.077852 0.677565 H\n0.903138 0.921605 0.177600 H\n0.096892 0.421613 0.322442 H\n0.403003 0.578614 0.822228 H\n0.133174 0.559903 0.847628 H\n0.366619 0.440150 0.347712 H\n0.633429 0.940160 0.152344 H\n0.866312 0.059766 0.652444 H\n0.850533 0.609822 0.775288 H\n0.649813 0.389673 0.275459 H\n0.350214 0.889726 0.224561 H\n0.150100 0.110606 0.724386 H\n0.117390 0.730986 0.495794 H\n0.382594 0.268921 0.995728 H\n0.617386 0.768946 0.504296 H\n0.882586 0.231186 0.004288 H\n0.198314 0.448843 0.810028 H\n0.301477 0.551264 0.310147 H\n0.698490 0.051263 0.189862 H\n0.801378 0.948660 0.690233 H\n0.490196 0.007437 0.787889 H\n0.010308 0.991740 0.288634 H\n0.989711 0.491727 0.211385 H\n0.510206 0.508256 0.711334 H\n0.537767 0.347664 0.556269 H\n0.962283 0.652366 0.056197 H\n0.037746 0.152349 0.443799 H\n0.462364 0.847907 0.943539 H\n0.958182 0.714324 0.795874 H\n0.541711 0.285876 0.295935 H\n0.458335 0.785957 0.204110 H\n0.041858 0.214362 0.703956 H\n0.436960 0.117975 0.654358 H\n0.062954 0.881939 0.154353 H\n0.937066 0.381930 0.345691 H\n0.563126 0.616834 0.845402 H\n0.162418 0.656063 0.434997 H\n0.337763 0.343708 0.934871 H\n0.662013 0.843600 0.565198 H\n0.837686 0.156440 0.065185 H\n0.488713 0.595886 0.464153 H\n0.011441 0.404024 0.964197 H\n0.988599 0.904089 0.535832 H\n0.511354 0.095990 0.035897 H\n0.533576 0.030590 0.611774 H\n0.966638 0.969881 0.112023 H\n0.033376 0.469822 0.388002 H\n0.466265 0.530102 0.887874 H\n0.903257 0.704658 0.723960 H\n0.596611 0.295446 0.223942 H\n0.403414 0.795477 0.276092 H\n0.096490 0.204668 0.775933 H\n0.329752 0.049080 0.766970 H\n0.170739 0.950488 0.267247 H\n0.829282 0.450437 0.232781 H\n0.670543 0.549474 0.732681 H\n0.472944 0.476018 0.502500 H\n0.027074 0.523923 0.002523 H\n0.972952 0.023990 0.497481 H\n0.527217 0.976232 0.997547 H\n0.762302 0.265373 0.455785 H\n0.738504 0.734988 0.956006 H\n0.262235 0.234651 0.544231 H\n0.237884 0.765241 0.044329 H\n0.605708 0.294457 0.619249 H\n0.894192 0.705487 0.119220 H\n0.105965 0.205470 0.380782 H\n0.391880 0.794571 0.880638 H\n0.272413 0.753949 0.461464 H\n0.227587 0.245990 0.961480 H\n0.772386 0.746047 0.538555 H\n0.727498 0.254191 0.038631 H\n0.873760 0.373673 0.453605 H\n0.626383 0.626476 0.953910 H\n0.373726 0.126346 0.546329 H\n0.126442 0.873589 0.046521 H\n0.604281 0.219154 0.555560 H\n0.895740 0.780908 0.055505 H\n0.104224 0.280852 0.444477 H\n0.395818 0.719271 0.944432 H\n0.352998 0.919426 0.792643 H\n0.146815 0.080186 0.293035 H\n0.853202 0.580185 0.206997 H\n0.646908 0.419954 0.706707 H\n0.379719 0.495292 0.439902 H\n0.120213 0.504775 0.939796 H\n0.879790 0.004785 0.560214 H\n0.620002 0.995218 0.060280 H\n0.025910 0.455718 0.826291 H\n0.473970 0.544335 0.326361 H\n0.526027 0.044325 0.173645 H\n0.973804 0.955565 0.673574 H\n0.360492 0.306388 0.706697 H\n0.138782 0.693706 0.206722 H\n0.860948 0.193542 0.293232 H\n0.274921 0.343997 0.656958 H\n0.224967 0.656056 0.157091 H\n0.775109 0.156161 0.343047 H\n0.397232 0.983209 0.769080 C\n0.103035 0.016144 0.269597 C\n0.896978 0.516092 0.230428 C\n0.602894 0.483788 0.730284 C\n0.113949 0.500344 0.815814 C\n0.385869 0.499827 0.315923 C\n0.614127 0.999814 0.184111 C\n0.885720 0.000058 0.684185 C\n0.779859 0.345432 0.469329 C\n0.720500 0.654778 0.969325 C\n0.279836 0.154591 0.530678 C\n0.220355 0.845324 0.030804 C\n0.198256 0.695985 0.472515 C\n0.301806 0.303890 0.972462 C\n0.698101 0.803934 0.527586 C\n0.801757 0.196280 0.027633 C\n0.422243 0.533178 0.476605 C\n0.077775 0.466823 0.976561 C\n0.922229 0.966878 0.523447 C\n0.577839 0.033248 0.023529 C\n0.929411 0.661845 0.761894 C\n0.570621 0.338260 0.261900 C\n0.429432 0.838323 0.238131 C\n0.070728 0.161935 0.737941 C\n0.613580 0.296983 0.573628 C\n0.886467 0.703061 0.073595 C\n0.113607 0.203022 0.426408 C\n0.386431 0.797121 0.926360 C\n0.508657 0.054543 0.654470 C\n0.991134 0.945276 0.154648 C\n0.008879 0.445258 0.345382 C\n0.490583 0.554198 0.845127 C\n0.942163 0.260251 0.584319 S\n0.557582 0.739958 0.083975 S\n0.442204 0.239680 0.415510 S\n0.059118 0.758960 0.915838 S\n0.034304 0.450128 0.686016 S\n0.465232 0.549976 0.185896 S\n0.534718 0.050051 0.314078 S\n0.966349 0.950061 0.813821 S\n0.243094 0.913952 0.650124 S\n0.254362 0.087280 0.149876 S\n0.745647 0.587377 0.350030 S\n0.753591 0.412738 0.850140 S\n0.150656 0.463537 0.540075 S\n0.349473 0.536374 0.039972 S\n0.650679 0.036443 0.459825 S\n0.849801 0.963891 0.960315 S\n0.787402 0.514957 0.574417 S\n0.712511 0.485020 0.074180 S\n0.287272 0.985033 0.425631 S\n0.212247 0.014816 0.925715 S\n0.558872 0.803691 0.692155 S\n0.936330 0.193842 0.194212 S\n0.063948 0.693696 0.305551 S\n0.435050 0.306350 0.805965 S\n0.258839 0.663982 0.732738 S\n0.241481 0.336355 0.232900 S\n0.758497 0.836261 0.267061 S\n0.742141 0.163928 0.767185 S\n0.019623 0.713061 0.610561 S\n0.480439 0.286846 0.110331 S\n0.519434 0.786877 0.389498 S\n0.980502 0.213157 0.889826 S\n0.390161 0.666709 0.590051 S\n0.110222 0.334203 0.090088 S\n0.889780 0.834206 0.409986 S\n0.610509 0.165879 0.910167 S\n0.341621 0.292889 0.667134 O\n0.158495 0.707452 0.167217 O\n0.841352 0.207589 0.332698 O\n",
"nsites": 197,
"nelements": 6,
"elements": [
"Ga",
"As",
"H",
"C",
"S",
"O"
],
"chemical_system": "As-C-Ga-H-O-S",
"density": 1.8175719110411135,
"density_atomic": 0.06257356913075189,
"volume": 3148.2941238073636,
"volume_molar": 9.624096633222747,
"formula_full": "Ga8 As16 H102 C32 S36 O3",
"formula_reduced": "Ga8As16H102C32(S12O)3",
"formula_anonymous": "A3B8C16D32E36F102",
"energy": -966.6830862,
"energy_per_atom": -4.90702074213198,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -946.5140862,
"band_gap": 2.5981,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.98e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.385000Z",
"spacegroup": 1
},
{
"id": "mp-1222190",
"created_at": "2022-09-04T14:42:51.286270Z",
"structure_string": "Mg2 Nb3 Bi3 O14\n1.0\n6.291438 -3.768594 0.000000\n6.291438 3.768594 0.000000\n4.034037 0.000000 6.124626\nMg Nb Bi O\n2 3 3 14\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.000000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.388606 0.388606 0.388606 O\n0.611394 0.611394 0.611394 O\n0.925391 0.318850 0.318850 O\n0.342889 0.912792 0.912792 O\n0.318850 0.318850 0.925391 O\n0.912792 0.912792 0.342889 O\n0.912792 0.342889 0.912792 O\n0.318850 0.925391 0.318850 O\n0.074609 0.681150 0.681150 O\n0.657111 0.087208 0.087208 O\n0.681150 0.681150 0.074609 O\n0.087208 0.087208 0.657111 O\n0.087208 0.657111 0.087208 O\n0.681150 0.074609 0.681150 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-Nb-O",
"density": 6.7367759518234935,
"density_atomic": 0.07575020944991659,
"volume": 290.42823986573444,
"volume_molar": 7.949998823411346,
"formula_full": "Mg2 Nb3 Bi3 O14",
"formula_reduced": "Mg2Nb3Bi3O14",
"formula_anonymous": "A2B3C3D14",
"energy": -170.78382448,
"energy_per_atom": -7.762901112727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.16582448,
"band_gap": 2.5981000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.689000Z",
"spacegroup": 166
},
{
"id": "mp-1216944",
"created_at": "2022-09-04T14:47:13.999095Z",
"structure_string": "Ti1 Nb6 Tl2 O18\n1.0\n3.843070 6.663227 0.000000\n-3.843070 6.663227 0.000000\n0.000000 0.022611 8.300360\nTi Nb Tl O\n1 6 2 18\ndirect\n0.998009 0.001991 0.500000 Ti\n0.333916 0.836104 0.847197 Nb\n0.830574 0.338386 0.847810 Nb\n0.829243 0.835777 0.848315 Nb\n0.661614 0.169426 0.152190 Nb\n0.163896 0.666084 0.152803 Nb\n0.164223 0.170757 0.151685 Nb\n0.624888 0.687964 0.296897 Tl\n0.312036 0.375112 0.703103 Tl\n0.897218 0.552278 0.838202 O\n0.551886 0.896213 0.838902 O\n0.551002 0.552747 0.838054 O\n0.103787 0.448114 0.161098 O\n0.447722 0.102782 0.161798 O\n0.447253 0.448998 0.161946 O\n0.241192 0.878253 0.635781 O\n0.880146 0.240063 0.637182 O\n0.881433 0.878703 0.637097 O\n0.759937 0.119854 0.362818 O\n0.121747 0.758808 0.364219 O\n0.121297 0.118567 0.362903 O\n0.714737 0.142940 0.898085 O\n0.143289 0.714504 0.896944 O\n0.142377 0.141979 0.897347 O\n0.285496 0.856711 0.103056 O\n0.857060 0.285263 0.101915 O\n0.858021 0.857623 0.102653 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Ti",
"Nb",
"Tl",
"O"
],
"chemical_system": "Nb-O-Ti-Tl",
"density": 5.086167127035912,
"density_atomic": 0.06351465387621909,
"volume": 425.09875048078055,
"volume_molar": 9.481498193686585,
"formula_full": "Ti1 Nb6 Tl2 O18",
"formula_reduced": "TiNb6Tl2O18",
"formula_anonymous": "AB2C6D18",
"energy": -240.3353259,
"energy_per_atom": -8.901308366666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.9693259,
"band_gap": 2.5982,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.196000Z",
"spacegroup": 5
},
{
"id": "mp-22102",
"created_at": "2022-09-04T14:39:36.192979Z",
"structure_string": "Na3 Ir1 N6 O12\n1.0\n5.528013 -4.043959 0.000000\n5.528013 4.043959 0.000000\n2.569698 0.000000 6.348952\nNa Ir N O\n3 1 6 12\ndirect\n0.734097 0.734097 0.734097 Na\n0.265903 0.265903 0.265903 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ir\n0.173376 0.799070 0.799070 N\n0.799070 0.799070 0.173376 N\n0.799070 0.173376 0.799070 N\n0.200930 0.826624 0.200930 N\n0.826624 0.200930 0.200930 N\n0.200930 0.200930 0.826624 N\n0.282239 0.912449 0.282239 O\n0.717761 0.087551 0.717761 O\n0.717761 0.717761 0.087551 O\n0.087551 0.717761 0.717761 O\n0.629237 0.240980 0.240980 O\n0.240980 0.240980 0.629237 O\n0.240980 0.629237 0.240980 O\n0.759020 0.370763 0.759020 O\n0.370763 0.759020 0.759020 O\n0.759020 0.759020 0.370763 O\n0.912449 0.282239 0.282239 O\n0.282239 0.282239 0.912449 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Ir",
"N",
"O"
],
"chemical_system": "Ir-N-Na-O",
"density": 3.1426272470555663,
"density_atomic": 0.07750234477861435,
"volume": 283.86237942662325,
"volume_molar": 7.770269115343879,
"formula_full": "Na3 Ir1 N6 O12",
"formula_reduced": "Na3Ir(NO2)6",
"formula_anonymous": "AB3C6D12",
"energy": -146.25333157,
"energy_per_atom": -6.647878707727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.00933157,
"band_gap": 2.5985,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004724,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.131000Z",
"spacegroup": 166
},
{
"id": "mp-1222111",
"created_at": "2022-09-04T14:47:17.740885Z",
"structure_string": "Mg4 Co4 Si4 O16\n1.0\n4.816366 0.000000 0.000000\n0.000000 6.091477 0.000000\n0.000000 0.000000 10.296332\nMg Co Si O\n4 4 4 16\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.498825 0.750000 0.775131 Co\n0.001175 0.750000 0.275131 Co\n0.501175 0.250000 0.224869 Co\n0.998825 0.250000 0.724869 Co\n0.927041 0.750000 0.594083 Si\n0.572959 0.750000 0.094083 Si\n0.072959 0.250000 0.405917 Si\n0.427041 0.250000 0.905917 Si\n0.265697 0.750000 0.590664 O\n0.234303 0.750000 0.090664 O\n0.734303 0.250000 0.409336 O\n0.765697 0.250000 0.909336 O\n0.723190 0.750000 0.946855 O\n0.776810 0.750000 0.446855 O\n0.276810 0.250000 0.053145 O\n0.223190 0.250000 0.553145 O\n0.776217 0.967287 0.661617 O\n0.723783 0.532713 0.161617 O\n0.223783 0.467287 0.338383 O\n0.276217 0.032713 0.838383 O\n0.223783 0.032713 0.338383 O\n0.276217 0.467287 0.838383 O\n0.776217 0.532713 0.661617 O\n0.723783 0.967287 0.161617 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Mg",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Mg-O-Si",
"density": 3.854953379970808,
"density_atomic": 0.09269011114600323,
"volume": 302.08184728460486,
"volume_molar": 6.497069304959693,
"formula_full": "Mg4 Co4 Si4 O16",
"formula_reduced": "MgCoSiO4",
"formula_anonymous": "ABCD4",
"energy": -209.65887163,
"energy_per_atom": -7.487816843928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.11487163,
"band_gap": 2.5985,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0000163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.276000Z",
"spacegroup": 62
},
{
"id": "mp-1110919",
"created_at": "2022-09-04T14:44:41.563639Z",
"structure_string": "K2 Ce1 Ag1 Br6\n1.0\n0.000000 5.740887 5.740887\n5.740887 0.000000 5.740887\n5.740887 5.740887 0.000000\nK Ce Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ag\n0.751558 0.248442 0.248442 Br\n0.248442 0.248442 0.751558 Br\n0.248442 0.751558 0.751558 Br\n0.248442 0.751558 0.248442 Br\n0.751558 0.248442 0.751558 Br\n0.751558 0.751558 0.248442 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ce",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Ce-K",
"density": 3.5351199244655507,
"density_atomic": 0.026426096016271414,
"volume": 378.41382222492007,
"volume_molar": 22.78861302968085,
"formula_full": "K2 Ce1 Ag1 Br6",
"formula_reduced": "K2CeAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.82179778,
"energy_per_atom": -3.882179778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.61779778,
"band_gap": 2.5986,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9962569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.906000Z",
"spacegroup": 225
},
{
"id": "mp-1029331",
"created_at": "2022-09-04T14:48:28.649055Z",
"structure_string": "Li2 Hf4 N6\n1.0\n3.318752 -5.660959 0.000000\n3.318752 5.660959 0.000000\n0.000000 0.000000 4.354185\nLi Hf N\n2 4 6\ndirect\n0.632017 0.632017 0.750000 Li\n0.367983 0.367983 0.250000 Li\n0.015896 0.335387 0.750000 Hf\n0.335387 0.015896 0.750000 Hf\n0.984104 0.664613 0.250000 Hf\n0.664613 0.984104 0.250000 Hf\n0.963675 0.330766 0.250000 N\n0.330766 0.963675 0.250000 N\n0.036325 0.669234 0.750000 N\n0.669234 0.036325 0.750000 N\n0.690976 0.690976 0.250000 N\n0.309024 0.309024 0.750000 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Hf",
"N"
],
"chemical_system": "Hf-Li-N",
"density": 8.240250888103507,
"density_atomic": 0.07334652849345381,
"volume": 163.60692518761815,
"volume_molar": 8.210532773255217,
"formula_full": "Li2 Hf4 N6",
"formula_reduced": "LiHf2N3",
"formula_anonymous": "AB2C3",
"energy": -113.69723827,
"energy_per_atom": -9.474769855833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.53123827,
"band_gap": 2.5987,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:41.210000Z",
"spacegroup": 63
},
{
"id": "mp-776757",
"created_at": "2022-09-04T14:42:10.428541Z",
"structure_string": "Li4 Co2 Ni3 Sn1 P6 O24\n1.0\n8.407678 0.000000 0.000000\n3.855166 7.591995 0.000000\n3.851370 2.423031 7.196681\nLi Co Ni Sn P O\n4 2 3 1 6 24\ndirect\n0.746667 0.147904 0.352083 Li\n0.294949 0.844388 0.640174 Li\n0.636179 0.294664 0.848210 Li\n0.848948 0.636940 0.297863 Li\n0.016581 0.001162 0.998814 Co\n0.487749 0.503463 0.498840 Co\n0.142939 0.147563 0.145081 Ni\n0.355639 0.355867 0.352533 Ni\n0.646089 0.646847 0.650180 Ni\n0.852756 0.847924 0.851913 Sn\n0.250437 0.542824 0.953508 P\n0.551568 0.954290 0.251668 P\n0.944876 0.248309 0.542910 P\n0.057041 0.744683 0.440883 P\n0.439217 0.055365 0.747438 P\n0.746287 0.440803 0.054433 P\n0.109895 0.303665 0.498552 O\n0.314107 0.515175 0.105643 O\n0.056394 0.910463 0.257832 O\n0.545309 0.101911 0.309861 O\n0.021158 0.809698 0.603222 O\n0.251283 0.595862 0.427289 O\n0.248622 0.075514 0.901785 O\n0.446351 0.240596 0.586396 O\n0.173022 0.398351 0.987629 O\n0.599497 0.424584 0.250727 O\n0.100453 0.752075 0.919518 O\n0.393459 0.004575 0.183727 O\n0.600458 0.015656 0.819508 O\n0.898214 0.246822 0.076967 O\n0.404906 0.565332 0.754921 O\n0.812667 0.601042 0.020638 O\n0.565184 0.757073 0.407492 O\n0.757587 0.915321 0.098751 O\n0.748782 0.406142 0.569978 O\n0.956295 0.178209 0.401855 O\n0.475800 0.895927 0.686029 O\n0.921424 0.096601 0.749889 O\n0.682618 0.477186 0.896581 O\n0.898585 0.676218 0.481678 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Co",
"Ni",
"Sn",
"P",
"O"
],
"chemical_system": "Co-Li-Ni-O-P-Sn",
"density": 3.6518521632165806,
"density_atomic": 0.08707545545777447,
"volume": 459.3716999780405,
"volume_molar": 6.916002596070623,
"formula_full": "Li4 Co2 Ni3 Sn1 P6 O24",
"formula_reduced": "Li4Co2Ni3Sn(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -275.03688814,
"energy_per_atom": -6.875922203499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.64988814,
"band_gap": 2.5987000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2733478,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.218000Z",
"spacegroup": 1
},
{
"id": "mp-1227544",
"created_at": "2022-09-04T14:47:31.775655Z",
"structure_string": "Ca8 Al9 Fe3 Si12 H4 O52\n1.0\n5.698856 0.000000 0.000000\n0.000000 10.345840 0.000000\n0.000000 2.370824 16.128116\nCa Al Fe Si H O\n8 9 3 12 4 52\ndirect\n0.000000 0.514704 0.907918 Ca\n0.000000 0.014934 0.408409 Ca\n0.500000 0.485111 0.091722 Ca\n0.500000 0.985148 0.591760 Ca\n0.000000 0.454776 0.698175 Ca\n0.000000 0.954964 0.197811 Ca\n0.500000 0.545122 0.302218 Ca\n0.500000 0.045894 0.802293 Ca\n0.750055 0.250042 0.249853 Al\n0.749640 0.749583 0.750168 Al\n0.250360 0.749583 0.750168 Al\n0.249945 0.250042 0.249853 Al\n0.750008 0.499904 0.500060 Al\n0.749357 0.002130 0.999560 Al\n0.250643 0.002130 0.999560 Al\n0.249992 0.499904 0.500060 Al\n0.500000 0.259534 0.967770 Al\n0.500000 0.757855 0.465005 Fe\n0.000000 0.742674 0.034770 Fe\n0.000000 0.242132 0.535176 Fe\n0.000000 0.250927 0.066014 Si\n0.000000 0.750809 0.567575 Si\n0.500000 0.749533 0.932516 Si\n0.500000 0.249114 0.432466 Si\n0.500000 0.476715 0.797257 Si\n0.500000 0.980326 0.294718 Si\n0.000000 0.519730 0.205287 Si\n0.000000 0.019752 0.705471 Si\n0.000000 0.193767 0.854814 Si\n0.000000 0.693207 0.354416 Si\n0.500000 0.806852 0.145613 Si\n0.500000 0.306874 0.645803 Si\n0.500000 0.189980 0.135410 H\n0.500000 0.689620 0.635650 H\n0.000000 0.810295 0.864360 H\n0.000000 0.310183 0.364344 H\n0.754215 0.139418 0.903894 O\n0.756107 0.636330 0.403512 O\n0.257226 0.864723 0.096268 O\n0.256187 0.363665 0.596428 O\n0.742774 0.864723 0.096268 O\n0.743813 0.363665 0.596428 O\n0.245785 0.139418 0.903894 O\n0.243893 0.636330 0.403512 O\n0.500000 0.255868 0.173441 O\n0.500000 0.755697 0.673501 O\n0.000000 0.744001 0.826554 O\n0.000000 0.244162 0.326385 O\n0.000000 0.237602 0.169149 O\n0.000000 0.735728 0.670575 O\n0.500000 0.763906 0.829758 O\n0.500000 0.263739 0.329561 O\n0.500000 0.407463 0.892652 O\n0.500000 0.918001 0.390885 O\n0.000000 0.581864 0.108970 O\n0.000000 0.081998 0.609165 O\n0.500000 0.363812 0.735379 O\n0.500000 0.863920 0.235367 O\n0.000000 0.636143 0.264612 O\n0.000000 0.135756 0.765158 O\n0.000000 0.348372 0.832393 O\n0.000000 0.847869 0.332704 O\n0.500000 0.652109 0.167184 O\n0.500000 0.152167 0.667176 O\n0.500000 0.097193 0.034779 O\n0.500000 0.589136 0.538630 O\n0.000000 0.911595 0.961294 O\n0.000000 0.410928 0.461260 O\n0.763313 0.326006 0.024487 O\n0.768963 0.830231 0.526498 O\n0.269072 0.669653 0.973543 O\n0.268844 0.169744 0.473464 O\n0.730928 0.669653 0.973543 O\n0.731156 0.169744 0.473464 O\n0.236687 0.326006 0.024487 O\n0.231037 0.830231 0.526498 O\n0.734862 0.566533 0.773793 O\n0.737041 0.067784 0.272102 O\n0.237016 0.432337 0.227766 O\n0.236950 0.932154 0.727801 O\n0.762984 0.432337 0.227766 O\n0.763050 0.932154 0.727801 O\n0.265138 0.566533 0.773793 O\n0.262959 0.067784 0.272102 O\n0.000000 0.092909 0.052190 O\n0.000000 0.593402 0.552096 O\n0.500000 0.907002 0.948229 O\n0.500000 0.406651 0.447820 O\n",
"nsites": 88,
"nelements": 6,
"elements": [
"Ca",
"Al",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-Fe-H-O-Si",
"density": 3.3249367554691798,
"density_atomic": 0.0925434301667107,
"volume": 950.9048869430708,
"volume_molar": 6.507367134708021,
"formula_full": "Ca8 Al9 Fe3 Si12 H4 O52",
"formula_reduced": "Ca8Al9Fe3Si12(HO13)4",
"formula_anonymous": "A3B4C8D9E12F52",
"energy": -686.3367567299999,
"energy_per_atom": -7.799281326477272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -643.84475673,
"band_gap": 2.5988,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0009594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.895000Z",
"spacegroup": 6
}
]
}