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=nsites&page=10190",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10188",
"results": [
{
"id": "mp-675194",
"created_at": "2022-09-04T14:41:26.251604Z",
"structure_string": "Te21 Mo6 I22\n1.0\n11.031540 0.000000 0.000000\n4.239581 12.481056 0.000000\n2.956405 1.130751 17.681595\nTe Mo I\n21 6 22\ndirect\n0.826084 0.994950 0.659567 Te\n0.536664 0.152747 0.602366 Te\n0.978275 0.822037 0.896964 Te\n0.333042 0.325319 0.208963 Te\n0.393263 0.169907 0.381072 Te\n0.976385 0.937322 0.520750 Te\n0.161297 0.539035 0.610219 Te\n0.855759 0.568942 0.045587 Te\n0.299085 0.208560 0.537282 Te\n0.351471 0.181423 0.050170 Te\n0.654605 0.801145 0.947130 Te\n0.701304 0.822214 0.458318 Te\n0.150298 0.425299 0.939851 Te\n0.872987 0.429010 0.414551 Te\n0.041292 0.128474 0.488474 Te\n0.640047 0.823227 0.615106 Te\n0.609184 0.683187 0.809036 Te\n0.998433 0.169219 0.073503 Te\n0.450839 0.858165 0.378735 Te\n0.663505 0.370610 0.406460 Te\n0.190864 0.946172 0.358806 Te\n0.837426 0.742336 0.824652 Mo\n0.190060 0.380079 0.091623 Mo\n0.296261 0.025652 0.457627 Mo\n0.707641 0.986653 0.539465 Mo\n0.808498 0.598851 0.892479 Mo\n0.149120 0.238067 0.151530 Mo\n0.071634 0.696402 0.723411 I\n0.713648 0.087174 0.399425 I\n0.225804 0.603212 0.961086 I\n0.420556 0.327043 0.860884 I\n0.465262 0.557387 0.380371 I\n0.570568 0.160525 0.155950 I\n0.121991 0.957317 0.125934 I\n0.103665 0.532639 0.201476 I\n0.081431 0.635675 0.476838 I\n0.190822 0.207058 0.702552 I\n0.132606 0.177183 0.919752 I\n0.867640 0.793223 0.073900 I\n0.752878 0.826227 0.279895 I\n0.902715 0.405620 0.566166 I\n0.914561 0.441240 0.797818 I\n0.849089 0.037910 0.861261 I\n0.396912 0.897378 0.914218 I\n0.593622 0.548874 0.702438 I\n0.580342 0.657817 0.128843 I\n0.772824 0.388610 0.024414 I\n0.322171 0.923220 0.593591 I\n0.910771 0.255463 0.237921 I\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Te",
"Mo",
"I"
],
"chemical_system": "I-Mo-Te",
"density": 4.124678347904197,
"density_atomic": 0.02012737626339763,
"volume": 2434.4951551935906,
"volume_molar": 29.920147967579283,
"formula_full": "Te21 Mo6 I22",
"formula_reduced": "Te21(Mo3I11)2",
"formula_anonymous": "A6B21C22",
"energy": -178.26208630000002,
"energy_per_atom": -3.63800176122449,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.0620863,
"band_gap": 0.1655999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.615000Z",
"spacegroup": 1
},
{
"id": "mp-648992",
"created_at": "2022-09-04T14:42:23.320402Z",
"structure_string": "Na6 Mo10 O33\n1.0\n7.683679 0.000000 0.000000\n1.508064 8.069323 0.000000\n3.636842 3.371471 11.300886\nNa Mo O\n6 10 33\ndirect\n0.894871 0.658736 0.215993 Na\n0.366965 0.612526 0.239340 Na\n0.633035 0.387474 0.760660 Na\n0.105129 0.341264 0.784007 Na\n0.855402 0.152789 0.233478 Na\n0.144598 0.847211 0.766522 Na\n0.287589 0.391725 0.017770 Mo\n0.951646 0.230185 0.492791 Mo\n0.712411 0.608275 0.982230 Mo\n0.449436 0.228028 0.499141 Mo\n0.281187 0.983027 0.026148 Mo\n0.323812 0.068551 0.317933 Mo\n0.550564 0.771972 0.500859 Mo\n0.718813 0.016973 0.973852 Mo\n0.048354 0.769815 0.507209 Mo\n0.676188 0.931449 0.682067 Mo\n0.710864 0.541771 0.132960 O\n0.217752 0.187441 0.471849 O\n0.610026 0.075259 0.768030 O\n0.220420 0.010017 0.895341 O\n0.851522 0.813784 0.926439 O\n0.389974 0.924741 0.231970 O\n0.062870 0.616579 0.640868 O\n0.148478 0.186216 0.073561 O\n0.665313 0.713098 0.373373 O\n0.779580 0.989983 0.104659 O\n0.300829 0.835755 0.480907 O\n0.289136 0.458229 0.867040 O\n0.334687 0.286902 0.626627 O\n0.699171 0.164245 0.519093 O\n0.063207 0.033145 0.378603 O\n0.487848 0.420132 0.387799 O\n0.151614 0.823429 0.134942 O\n0.937130 0.383421 0.359132 O\n0.535382 0.061296 0.376051 O\n0.327581 0.276287 0.211991 O\n0.512152 0.579868 0.612201 O\n0.936793 0.966855 0.621397 O\n0.848386 0.176571 0.865058 O\n0.113211 0.527212 0.078722 O\n0.100274 0.657697 0.402467 O\n0.672419 0.723713 0.788009 O\n0.483867 0.156193 0.992291 O\n0.464618 0.938704 0.623949 O\n0.500000 0.500000 0.000000 O\n0.782248 0.812559 0.528151 O\n0.886789 0.472788 0.921278 O\n0.899726 0.342303 0.597533 O\n0.516133 0.843807 0.007709 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Na",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O",
"density": 3.851845453030554,
"density_atomic": 0.06993221324452184,
"volume": 700.678524625966,
"volume_molar": 8.611397352666723,
"formula_full": "Na6 Mo10 O33",
"formula_reduced": "Na6Mo10O33",
"formula_anonymous": "A6B10C33",
"energy": -378.97712554,
"energy_per_atom": -7.734227051836734,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.28612554,
"band_gap": 2.721,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011695,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.529000Z",
"spacegroup": 2
},
{
"id": "mp-1256235",
"created_at": "2022-09-04T14:42:26.119124Z",
"structure_string": "Al4 V13 Si2 Sb2 O28\n1.0\n5.463521 -0.058952 1.355045\n1.598847 8.766950 0.349518\n-0.007945 -0.089755 12.148319\nAl V Si Sb O\n4 13 2 2 28\ndirect\n0.061871 0.671393 0.437562 Al\n0.502990 0.327974 0.434635 Al\n0.938556 0.327635 0.562647 Al\n0.496551 0.671702 0.566277 Al\n0.917516 0.637193 0.711801 V\n0.651889 0.353335 0.140834 V\n0.370843 0.356580 0.706667 V\n0.083787 0.361937 0.288539 V\n0.347739 0.646808 0.859264 V\n0.288367 0.998630 0.426066 V\n0.211317 0.648223 0.136426 V\n0.999708 0.999565 0.000069 V\n0.424090 0.001856 0.148083 V\n0.788069 0.351771 0.864120 V\n0.630810 0.642231 0.293741 V\n0.575681 0.998888 0.852034 V\n0.712179 0.000831 0.574160 V\n0.237593 0.314360 0.997458 Si\n0.761537 0.685820 0.002825 Si\n0.865301 0.997184 0.277873 Sb\n0.132120 0.005348 0.722471 Sb\n0.681914 0.390927 0.304633 O\n0.175002 0.373297 0.447412 O\n0.944199 0.345946 0.999995 O\n0.325875 0.126903 0.997062 O\n0.824654 0.627844 0.553276 O\n0.318410 0.607446 0.695886 O\n0.001164 0.122109 0.553640 O\n0.999021 0.877184 0.444662 O\n0.670950 0.873109 0.003071 O\n0.153513 0.887464 0.136018 O\n0.280882 0.391238 0.112777 O\n0.020202 0.611227 0.304867 O\n0.443517 0.878681 0.563191 O\n0.714587 0.113473 0.144727 O\n0.608940 0.609795 0.119865 O\n0.054934 0.656026 0.000339 O\n0.285982 0.886621 0.853816 O\n0.843270 0.112817 0.866173 O\n0.552541 0.121218 0.439816 O\n0.178242 0.121411 0.279833 O\n0.831201 0.878703 0.720208 O\n0.390678 0.390351 0.880581 O\n0.496365 0.120926 0.710757 O\n0.624062 0.371256 0.549278 O\n0.718831 0.608795 0.887453 O\n0.513846 0.879385 0.289451 O\n0.980304 0.387553 0.695422 O\n0.376515 0.629265 0.451042 O\n",
"nsites": 49,
"nelements": 5,
"elements": [
"Al",
"V",
"Si",
"Sb",
"O"
],
"chemical_system": "Al-O-Sb-Si-V",
"density": 4.322457148156329,
"density_atomic": 0.08403335965459915,
"volume": 583.101761031617,
"volume_molar": 7.166369147625062,
"formula_full": "Al4 V13 Si2 Sb2 O28",
"formula_reduced": "Al4V13Si2(SbO14)2",
"formula_anonymous": "A2B2C4D13E28",
"energy": -411.55750035,
"energy_per_atom": -8.399132660204081,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.22150035,
"band_gap": 0.5661000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.0004748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.887000Z",
"spacegroup": 2
},
{
"id": "mp-1223764",
"created_at": "2022-09-04T14:42:20.316932Z",
"structure_string": "K2 Ba5 Si12 O30\n1.0\n3.922977 12.082687 0.000000\n-3.922977 12.082687 0.000000\n0.000000 0.291503 8.371149\nK Ba Si O\n2 5 12 30\ndirect\n0.051125 0.050516 0.747402 K\n0.949484 0.948875 0.252598 K\n0.650457 0.645967 0.758980 Ba\n0.354033 0.349543 0.241020 Ba\n0.499583 0.500417 0.500000 Ba\n0.803344 0.805240 0.995422 Ba\n0.194760 0.196656 0.004578 Ba\n0.763439 0.357754 0.051369 Si\n0.357717 0.763857 0.051378 Si\n0.236143 0.642283 0.948622 Si\n0.642246 0.236561 0.948631 Si\n0.060140 0.485822 0.681483 Si\n0.476760 0.071350 0.669036 Si\n0.928650 0.523240 0.330964 Si\n0.514178 0.939860 0.318517 Si\n0.898009 0.301976 0.386359 Si\n0.301581 0.899302 0.386683 Si\n0.100698 0.698419 0.613317 Si\n0.698024 0.101991 0.613641 Si\n0.276533 0.286427 0.690106 O\n0.713573 0.723467 0.309894 O\n0.035617 0.634990 0.684363 O\n0.626409 0.045499 0.685536 O\n0.954501 0.373591 0.314464 O\n0.365010 0.964383 0.315637 O\n0.559930 0.560163 0.999710 O\n0.439837 0.440070 0.000290 O\n0.080443 0.080974 0.392949 O\n0.919026 0.919557 0.607051 O\n0.782243 0.217757 0.000000 O\n0.218039 0.781961 0.000000 O\n0.770050 0.348982 0.250272 O\n0.349819 0.770704 0.250280 O\n0.229296 0.650181 0.749720 O\n0.651018 0.229950 0.749728 O\n0.901781 0.320239 0.957589 O\n0.320448 0.902158 0.958025 O\n0.097842 0.679552 0.041975 O\n0.679761 0.098219 0.042411 O\n0.953068 0.518379 0.829007 O\n0.513966 0.951673 0.802808 O\n0.048327 0.486034 0.197192 O\n0.481621 0.046932 0.170993 O\n0.793963 0.381464 0.554154 O\n0.382258 0.793633 0.553782 O\n0.206367 0.617742 0.446218 O\n0.618536 0.206037 0.445846 O\n0.980083 0.509734 0.513754 O\n0.490266 0.019917 0.486246 O\n",
"nsites": 49,
"nelements": 4,
"elements": [
"K",
"Ba",
"Si",
"O"
],
"chemical_system": "Ba-K-O-Si",
"density": 3.3099176290232375,
"density_atomic": 0.06174499005908788,
"volume": 793.5866529917431,
"volume_molar": 9.753245978721536,
"formula_full": "K2 Ba5 Si12 O30",
"formula_reduced": "K2Ba5(Si2O5)6",
"formula_anonymous": "A2B5C12D30",
"energy": -386.05640119,
"energy_per_atom": -7.87870206510204,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.44640119,
"band_gap": 4.71,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0090825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.780000Z",
"spacegroup": 5
},
{
"id": "mp-850230",
"created_at": "2022-09-04T14:42:19.497246Z",
"structure_string": "Mn9 Zn6 Si4 Sb2 O28\n1.0\n5.604344 0.000000 0.000000\n1.759391 9.154488 0.000000\n2.791478 0.130645 11.496510\nMn Zn Si Sb O\n9 6 4 2 28\ndirect\n0.636696 0.650934 0.291867 Mn\n0.000000 0.000000 0.000000 Mn\n0.922057 0.641630 0.716586 Mn\n0.279530 0.001702 0.425132 Mn\n0.426375 0.005492 0.143961 Mn\n0.573625 0.994508 0.856039 Mn\n0.720470 0.998298 0.574868 Mn\n0.077943 0.358370 0.283414 Mn\n0.363304 0.349066 0.708133 Mn\n0.658811 0.339740 0.137869 Zn\n0.052296 0.673820 0.427425 Zn\n0.203084 0.664613 0.138391 Zn\n0.796916 0.335387 0.861609 Zn\n0.947704 0.326180 0.572575 Zn\n0.341189 0.660260 0.862131 Zn\n0.757468 0.692066 0.003351 Si\n0.521298 0.312938 0.423532 Si\n0.478702 0.687062 0.576468 Si\n0.242532 0.307934 0.996649 Si\n0.138619 0.998561 0.719816 Sb\n0.861381 0.001439 0.280184 Sb\n0.586334 0.887523 0.291019 O\n0.407107 0.870643 0.588930 O\n0.690932 0.872471 0.004584 O\n0.669307 0.389093 0.303411 O\n0.390853 0.650801 0.460215 O\n0.731535 0.117942 0.152331 O\n0.581714 0.626086 0.121375 O\n0.939954 0.354926 0.000604 O\n0.219689 0.358965 0.436014 O\n0.883497 0.875666 0.714147 O\n0.981664 0.407788 0.714865 O\n0.118378 0.885878 0.153928 O\n0.311341 0.367220 0.112465 O\n0.969058 0.894059 0.417452 O\n0.030942 0.105941 0.582548 O\n0.688659 0.632780 0.887535 O\n0.881622 0.114122 0.846072 O\n0.018336 0.592212 0.285135 O\n0.116503 0.124334 0.285853 O\n0.780311 0.641035 0.563986 O\n0.060046 0.645074 0.999396 O\n0.418286 0.373914 0.878625 O\n0.268465 0.882058 0.847669 O\n0.609147 0.349199 0.539785 O\n0.330693 0.610907 0.696589 O\n0.309068 0.127529 0.995416 O\n0.592893 0.129357 0.411070 O\n0.413666 0.112477 0.708981 O\n",
"nsites": 49,
"nelements": 5,
"elements": [
"Mn",
"Zn",
"Si",
"Sb",
"O"
],
"chemical_system": "Mn-O-Sb-Si-Zn",
"density": 4.759939921138212,
"density_atomic": 0.0830751652901472,
"volume": 589.8272947018914,
"volume_molar": 7.249026515887332,
"formula_full": "Mn9 Zn6 Si4 Sb2 O28",
"formula_reduced": "Mn9Zn6Si4(SbO14)2",
"formula_anonymous": "A2B4C6D9E28",
"energy": -370.81414307,
"energy_per_atom": -7.567635572857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.56614307,
"band_gap": 1.0069,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 44.9984554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.039000Z",
"spacegroup": 2
},
{
"id": "mp-1234580",
"created_at": "2022-09-04T14:42:46.671740Z",
"structure_string": "Rb4 Mg1 H12 Se8 O24\n1.0\n-6.159057 -0.052799 0.000000\n0.000000 0.000000 -6.367227\n-0.181348 -22.608216 0.000000\nRb Mg H Se O\n4 1 12 8 24\ndirect\n0.278166 0.248858 0.379887 Rb\n0.221834 0.248858 0.620113 Rb\n0.796772 0.752678 0.124753 Rb\n0.703228 0.752678 0.875247 Rb\n0.750000 0.194919 -0.000000 Mg\n0.296353 0.026821 0.064769 H\n0.203647 0.026821 0.935231 H\n0.793875 0.937994 0.447166 H\n0.706125 0.937994 0.552834 H\n0.986063 0.459395 0.263153 H\n0.513937 0.459395 0.736847 H\n0.485463 0.540439 0.240563 H\n0.014538 0.540439 0.759437 H\n0.616670 0.279204 0.139690 H\n0.883330 0.279204 0.860310 H\n0.109665 0.726407 0.363274 H\n0.390335 0.726407 0.636726 H\n0.237370 0.301770 0.130462 Se\n0.262630 0.301770 0.869538 Se\n0.730251 0.690661 0.375250 Se\n0.769749 0.690661 0.624750 Se\n0.739893 0.167870 0.255931 Se\n0.760107 0.167870 0.744069 Se\n0.241795 0.834348 0.247588 Se\n0.258205 0.834348 0.752412 Se\n0.221217 0.027195 0.103532 O\n0.278783 0.027195 0.896468 O\n0.692887 0.946648 0.414197 O\n0.807113 0.946648 0.585803 O\n0.521531 0.323875 0.270058 O\n0.978469 0.323875 0.729942 O\n0.021166 0.680311 0.235764 O\n0.478834 0.680311 0.764236 O\n0.516674 0.343735 0.107397 O\n0.983326 0.343735 0.892603 O\n0.008905 0.660030 0.395831 O\n0.491095 0.660030 0.604169 O\n0.783658 0.182639 0.181035 O\n0.716342 0.182639 0.818965 O\n0.281672 0.825068 0.322289 O\n0.218328 0.825068 0.677711 O\n0.111087 0.441538 0.080376 O\n0.388913 0.441538 0.919624 O\n0.612191 0.518724 0.419090 O\n0.887809 0.518724 0.580910 O\n0.964844 0.316532 0.284519 O\n0.535156 0.316532 0.715481 O\n0.464635 0.680217 0.217941 O\n0.035365 0.680217 0.782059 O\n",
"nsites": 49,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"H",
"Se",
"O"
],
"chemical_system": "H-Mg-O-Rb-Se",
"density": 2.610906277967549,
"density_atomic": 0.05527071645181951,
"volume": 886.5454104021646,
"volume_molar": 10.895716839946537,
"formula_full": "Rb4 Mg1 H12 Se8 O24",
"formula_reduced": "Rb4MgH12(SeO3)8",
"formula_anonymous": "AB4C8D12E24",
"energy": -256.81292995,
"energy_per_atom": -5.241080203061225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.32492995,
"band_gap": 1.4912999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.264000Z",
"spacegroup": 3
},
{
"id": "mp-767392",
"created_at": "2022-09-04T14:42:45.930985Z",
"structure_string": "Li7 Ti7 Nb5 O30\n1.0\n2.583214 -4.474258 0.000000\n2.583214 4.474258 0.000000\n0.000000 0.000000 23.826242\nLi Ti Nb O\n7 7 5 30\ndirect\n0.666667 0.333333 0.274875 Li\n0.333333 0.666667 0.080503 Li\n0.333333 0.666667 0.373444 Li\n0.333333 0.666667 0.628055 Li\n0.333333 0.666667 0.923189 Li\n0.666667 0.333333 0.529166 Li\n0.000000 0.000000 0.202717 Li\n0.666667 0.333333 0.885734 Ti\n0.666667 0.333333 0.011417 Ti\n0.666667 0.333333 0.691085 Ti\n0.000000 0.000000 0.590123 Ti\n0.000000 0.000000 0.713981 Ti\n0.000000 0.000000 0.981451 Ti\n0.000000 0.000000 0.104532 Ti\n0.666667 0.333333 0.404363 Nb\n0.333333 0.666667 0.202902 Nb\n0.333333 0.666667 0.501870 Nb\n0.333333 0.666667 0.799396 Nb\n0.000000 0.000000 0.308621 Nb\n0.254743 0.334351 0.148320 O\n0.342599 0.305411 0.351426 O\n0.337691 0.338252 0.745115 O\n0.606342 0.606748 0.452731 O\n0.311773 0.031644 0.043900 O\n0.719870 0.688227 0.043900 O\n0.393252 0.999594 0.452731 O\n0.661748 0.999439 0.745115 O\n0.962812 0.657401 0.351426 O\n0.665649 0.920392 0.148320 O\n0.000561 0.662309 0.745115 O\n0.694589 0.037188 0.351426 O\n0.662179 0.961365 0.553782 O\n0.079608 0.745257 0.148320 O\n0.699702 0.055689 0.948709 O\n0.968356 0.280130 0.043900 O\n0.604239 0.611304 0.847247 O\n0.000406 0.393658 0.452731 O\n0.953282 0.269576 0.653604 O\n0.673091 0.711844 0.252574 O\n0.007064 0.395761 0.847247 O\n0.730424 0.683706 0.653604 O\n0.038753 0.326909 0.252574 O\n0.299186 0.337821 0.553782 O\n0.944311 0.644013 0.948709 O\n0.355987 0.300298 0.948709 O\n0.038635 0.700814 0.553782 O\n0.288156 0.961247 0.252574 O\n0.316294 0.046718 0.653604 O\n0.388696 0.992936 0.847247 O\n",
"nsites": 49,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O-Ti",
"density": 4.004384558034862,
"density_atomic": 0.08896703699018531,
"volume": 550.7657853706603,
"volume_molar": 6.768957316926664,
"formula_full": "Li7 Ti7 Nb5 O30",
"formula_reduced": "Li7Ti7Nb5O30",
"formula_anonymous": "A5B7C7D30",
"energy": -418.78740619,
"energy_per_atom": -8.546681758979592,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.17740619000006,
"band_gap": 2.1219,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026269,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.550000Z",
"spacegroup": 143
},
{
"id": "mp-767715",
"created_at": "2022-09-04T14:43:18.065937Z",
"structure_string": "Li34 Sb9 S6\n1.0\n-4.949373 4.949373 9.382660\n4.949373 -4.949373 9.382660\n4.949373 4.949373 -9.382660\nLi Sb S\n34 9 6\ndirect\n0.718235 0.152319 0.870554 Li\n0.054791 0.345065 0.148500 Li\n0.152319 0.281765 0.434084 Li\n0.487102 0.357923 0.692999 Li\n0.656028 0.549459 0.726116 Li\n0.929912 0.656028 0.106568 Li\n0.794103 0.487102 0.129179 Li\n0.654935 0.803436 0.709726 Li\n0.073821 0.573821 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.426179 0.926179 0.500000 Li\n0.093710 0.945209 0.290274 Li\n0.357923 0.664924 0.870821 Li\n0.549459 0.823344 0.893432 Li\n0.823344 0.929912 0.273884 Li\n0.803436 0.093710 0.148500 Li\n0.664924 0.794103 0.307001 Li\n0.847681 0.718235 0.565916 Li\n0.335076 0.205897 0.692999 Li\n0.196564 0.906290 0.851500 Li\n0.176656 0.070088 0.726116 Li\n0.281765 0.847681 0.129446 Li\n0.450541 0.176656 0.106568 Li\n0.642077 0.335076 0.129179 Li\n0.906290 0.054791 0.709726 Li\n0.750000 0.250000 0.500000 Li\n0.926179 0.426179 0.500000 Li\n0.573821 0.073821 0.500000 Li\n0.345065 0.196564 0.290274 Li\n0.205897 0.512898 0.870821 Li\n0.070088 0.343972 0.893432 Li\n0.343972 0.450541 0.273884 Li\n0.512898 0.642077 0.307001 Li\n0.945209 0.654935 0.851500 Li\n0.785599 0.347981 0.819551 Sb\n0.347981 0.528430 0.562383 Sb\n0.500000 0.500000 0.000000 Sb\n0.966048 0.785599 0.437617 Sb\n0.471570 0.033952 0.819551 Sb\n0.528430 0.966048 0.180449 Sb\n0.033952 0.214401 0.562383 Sb\n0.652019 0.471570 0.437617 Sb\n0.214401 0.652019 0.180449 Sb\n0.315233 0.101780 0.417013 S\n0.898220 0.315233 0.213453 S\n0.816484 0.816484 0.000000 S\n0.101780 0.684767 0.786547 S\n0.684767 0.898220 0.582987 S\n0.183516 0.183516 0.000000 S\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 2.753033861207133,
"density_atomic": 0.05329785610994761,
"volume": 919.3615574127108,
"volume_molar": 11.29903001647381,
"formula_full": "Li34 Sb9 S6",
"formula_reduced": "Li34(Sb3S2)3",
"formula_anonymous": "A6B9C34",
"energy": -170.56193921000002,
"energy_per_atom": -3.4808559022448984,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.81593921,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6361651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.974000Z",
"spacegroup": 87
},
{
"id": "mp-26164",
"created_at": "2022-09-04T14:46:59.829025Z",
"structure_string": "Cr9 P8 O32\n1.0\n9.180025 0.000000 0.000000\n-2.961547 8.129331 0.000000\n-2.023593 -2.390092 8.252755\nCr P O\n9 8 32\ndirect\n0.942703 0.694221 0.202174 Cr\n0.562861 0.122548 0.290417 Cr\n0.500000 0.500000 0.000000 Cr\n0.532304 0.295911 0.671580 Cr\n0.467696 0.704089 0.328420 Cr\n0.437139 0.877452 0.709583 Cr\n0.000000 0.000000 0.000000 Cr\n0.057297 0.305779 0.797826 Cr\n0.000000 0.500000 0.500000 Cr\n0.297156 0.964377 0.381410 P\n0.096896 0.385676 0.162576 P\n0.278705 0.473665 0.664711 P\n0.339148 0.125586 0.936121 P\n0.660852 0.874414 0.063879 P\n0.721295 0.526335 0.335289 P\n0.903104 0.614324 0.837424 P\n0.702844 0.035623 0.618590 P\n0.444394 0.266191 0.867659 O\n0.970231 0.505763 0.725236 O\n0.675099 0.050886 0.149426 O\n0.713588 0.099097 0.470074 O\n0.899623 0.668428 0.426275 O\n0.739557 0.366458 0.380904 O\n0.928271 0.789637 0.807675 O\n0.831706 0.859763 0.096667 O\n0.874421 0.077406 0.725407 O\n0.125579 0.922594 0.274593 O\n0.005623 0.652713 0.016539 O\n0.029769 0.494237 0.274764 O\n0.324901 0.949114 0.850574 O\n0.286412 0.900903 0.529926 O\n0.100377 0.331572 0.573725 O\n0.260443 0.633542 0.619096 O\n0.071729 0.210363 0.192325 O\n0.168294 0.140237 0.903333 O\n0.289535 0.485117 0.847532 O\n0.710465 0.514883 0.152468 O\n0.276928 0.500089 0.189505 O\n0.581801 0.827050 0.879479 O\n0.417185 0.443136 0.621100 O\n0.583253 0.840972 0.567033 O\n0.390821 0.887175 0.279378 O\n0.555606 0.733809 0.132341 O\n0.416747 0.159028 0.432967 O\n0.582815 0.556864 0.378900 O\n0.418199 0.172950 0.120521 O\n0.723072 0.499911 0.810495 O\n0.609179 0.112825 0.720622 O\n0.994377 0.347287 0.983461 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.310216450010325,
"density_atomic": 0.07956067457782375,
"volume": 615.8821586168144,
"volume_molar": 7.569242960741027,
"formula_full": "Cr9 P8 O32",
"formula_reduced": "Cr9(PO4)8",
"formula_anonymous": "A8B9C32",
"energy": -409.35819820000006,
"energy_per_atom": -8.354248942857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.3831982,
"band_gap": 1.1319,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.002317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.090000Z",
"spacegroup": 2
},
{
"id": "mp-555865",
"created_at": "2022-09-04T14:46:41.405857Z",
"structure_string": "Na2 Sr7 Al6 F34\n1.0\n5.500059 8.129948 0.000000\n-5.500059 8.129948 0.000000\n0.000000 1.449596 7.230542\nNa Sr Al F\n2 7 6 34\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.551805 0.156927 0.302724 Sr\n0.739746 0.739746 0.118258 Sr\n0.260254 0.260254 0.881742 Sr\n0.843073 0.448195 0.697276 Sr\n0.156927 0.551805 0.302724 Sr\n0.448195 0.843073 0.697276 Sr\n0.000000 0.000000 0.000000 Sr\n0.132567 0.647021 0.798179 Al\n0.168313 0.168313 0.456574 Al\n0.867433 0.352979 0.201821 Al\n0.647021 0.132567 0.798179 Al\n0.831687 0.831687 0.543426 Al\n0.352979 0.867433 0.201821 Al\n0.778375 0.221900 0.794964 F\n0.989341 0.223025 0.370698 F\n0.221625 0.778100 0.205036 F\n0.885958 0.651994 0.457907 F\n0.037801 0.517743 0.811905 F\n0.348006 0.114042 0.542093 F\n0.754131 0.754131 0.762891 F\n0.245869 0.245869 0.237109 F\n0.252744 0.514183 0.964383 F\n0.444799 0.744372 0.391359 F\n0.223025 0.989341 0.370698 F\n0.998606 0.262211 0.007181 F\n0.776975 0.010659 0.629302 F\n0.747256 0.485817 0.035617 F\n0.737789 0.001394 0.992819 F\n0.262211 0.998606 0.007181 F\n0.517743 0.037801 0.811905 F\n0.010659 0.776975 0.629302 F\n0.114042 0.348006 0.542093 F\n0.255628 0.555201 0.608641 F\n0.778100 0.221625 0.205036 F\n0.101310 0.101310 0.683512 F\n0.962199 0.482257 0.188095 F\n0.898690 0.898690 0.316488 F\n0.744372 0.444799 0.391359 F\n0.001394 0.737789 0.992819 F\n0.651994 0.885958 0.457907 F\n0.482257 0.962199 0.188095 F\n0.485817 0.747256 0.035617 F\n0.514183 0.252744 0.964383 F\n0.221900 0.778375 0.794964 F\n0.555201 0.255628 0.608641 F\n0.422778 0.422778 0.280600 F\n0.577222 0.577222 0.719400 F\n",
"nsites": 49,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Al",
"F"
],
"chemical_system": "Al-F-Na-Sr",
"density": 3.767636333251713,
"density_atomic": 0.07577747241773496,
"volume": 646.6301716937717,
"volume_molar": 7.947138599189512,
"formula_full": "Na2 Sr7 Al6 F34",
"formula_reduced": "Na2Sr7Al6F34",
"formula_anonymous": "A2B6C7D34",
"energy": -296.78657871,
"energy_per_atom": -6.056868953265306,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.07857871,
"band_gap": 6.8999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.49e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.679000Z",
"spacegroup": 12
},
{
"id": "mp-1195805",
"created_at": "2022-09-04T14:46:56.874782Z",
"structure_string": "Ga41 Mo8\n1.0\n6.496287 -7.074050 0.000000\n6.496287 7.074050 0.000000\n-1.206912 0.000000 9.528237\nGa Mo\n41 8\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.265869 0.634177 0.611141 Ga\n0.611141 0.265869 0.634177 Ga\n0.634177 0.611141 0.265869 Ga\n0.734131 0.365823 0.388859 Ga\n0.388859 0.734131 0.365823 Ga\n0.365823 0.388859 0.734131 Ga\n0.675226 0.778550 0.538743 Ga\n0.538743 0.675226 0.778550 Ga\n0.778550 0.538743 0.675226 Ga\n0.324774 0.221450 0.461257 Ga\n0.461257 0.324774 0.221450 Ga\n0.221450 0.461257 0.324774 Ga\n0.778064 0.074541 0.449247 Ga\n0.449247 0.778064 0.074541 Ga\n0.074541 0.449247 0.778064 Ga\n0.221936 0.925459 0.550753 Ga\n0.550753 0.221936 0.925459 Ga\n0.925459 0.550753 0.221936 Ga\n0.968668 0.786547 0.598910 Ga\n0.598910 0.968668 0.786547 Ga\n0.786547 0.598910 0.968668 Ga\n0.031332 0.213453 0.401090 Ga\n0.401090 0.031332 0.213453 Ga\n0.213453 0.401090 0.031332 Ga\n0.057068 0.739056 0.873813 Ga\n0.873813 0.057068 0.739056 Ga\n0.739056 0.873813 0.057068 Ga\n0.942932 0.260944 0.126187 Ga\n0.126187 0.942932 0.260944 Ga\n0.260944 0.126187 0.942932 Ga\n0.124417 0.176145 0.679311 Ga\n0.679311 0.124417 0.176145 Ga\n0.176145 0.679311 0.124417 Ga\n0.875583 0.823855 0.320689 Ga\n0.320689 0.875583 0.823855 Ga\n0.823855 0.320689 0.875583 Ga\n0.801685 0.801685 0.801685 Mo\n0.198315 0.198315 0.198315 Mo\n0.292500 0.612455 0.887449 Mo\n0.887449 0.292500 0.612455 Mo\n0.612455 0.887449 0.292500 Mo\n0.707500 0.387545 0.112551 Mo\n0.112551 0.707500 0.387545 Mo\n0.387545 0.112551 0.707500 Mo\n",
"nsites": 49,
"nelements": 2,
"elements": [
"Ga",
"Mo"
],
"chemical_system": "Ga-Mo",
"density": 6.875757393531337,
"density_atomic": 0.055952591337414245,
"volume": 875.7413879995723,
"volume_molar": 10.762934505900407,
"formula_full": "Ga41 Mo8",
"formula_reduced": "Ga41Mo8",
"formula_anonymous": "A8B41",
"energy": -217.45050782,
"energy_per_atom": -4.4377654657142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.45050782,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.777000Z",
"spacegroup": 148
},
{
"id": "mp-1234293",
"created_at": "2022-09-04T14:45:17.886872Z",
"structure_string": "K8 Mg1 Co2 Mo8 O30\n1.0\n10.613644 0.084910 0.111096\n-5.235035 9.145039 -0.147367\n0.085404 -0.083396 8.482530\nK Mg Co Mo O\n8 1 2 8 30\ndirect\n0.086651 0.697307 0.154052 K\n0.589329 0.918528 0.137020 K\n0.416895 0.107093 0.852679 K\n0.015483 0.014505 0.012737 K\n0.899527 0.315635 0.855120 K\n0.708255 0.647313 0.887836 K\n0.315720 0.414906 0.157920 K\n0.017542 0.012018 0.507807 K\n0.692965 0.475421 0.544465 Mg\n0.333252 0.665234 0.477620 Co\n0.655139 0.195841 0.477003 Co\n0.982766 0.331501 0.364961 Mo\n0.030752 0.694831 0.644827 Mo\n0.339882 0.014907 0.366781 Mo\n0.664861 0.360807 0.138523 Mo\n0.663599 0.947750 0.641045 Mo\n0.321747 0.665595 0.861313 Mo\n0.674863 0.694575 0.356439 Mo\n0.324977 0.347953 0.643224 Mo\n0.481855 0.799905 0.669364 O\n0.655909 0.491851 0.319664 O\n0.720616 0.919123 0.445364 O\n0.478242 0.647121 0.348564 O\n0.164609 0.527052 0.953465 O\n0.140606 0.510806 0.359418 O\n0.288882 0.031135 0.562956 O\n0.355490 0.850834 0.349864 O\n0.521192 0.358867 0.033739 O\n0.871209 0.514757 0.662072 O\n0.320399 0.520722 0.667359 O\n0.813244 0.342093 0.339656 O\n0.967007 0.248069 0.548492 O\n0.726874 0.680316 0.562886 O\n0.337007 0.828772 0.946838 O\n0.821963 0.500276 0.046612 O\n0.208034 0.000478 0.229442 O\n0.029870 0.760639 0.456849 O\n0.665751 0.201480 0.056265 O\n0.779992 0.954846 0.792065 O\n0.998942 0.222873 0.210275 O\n0.513681 0.181677 0.320182 O\n0.507327 0.374913 0.664772 O\n0.197362 0.680931 0.661724 O\n0.260220 0.280871 0.452397 O\n0.649952 0.114229 0.670556 O\n0.785612 0.788337 0.189424 O\n0.021623 0.810386 0.795510 O\n0.464228 0.654802 0.954947 O\n0.211846 0.223867 0.788530 O\n",
"nsites": 49,
"nelements": 5,
"elements": [
"K",
"Mg",
"Co",
"Mo",
"O"
],
"chemical_system": "Co-K-Mg-Mo-O",
"density": 3.4186549870583884,
"density_atomic": 0.059255053295781845,
"volume": 826.9336921428123,
"volume_molar": 10.163083863817391,
"formula_full": "K8 Mg1 Co2 Mo8 O30",
"formula_reduced": "K8MgCo2(Mo4O15)2",
"formula_anonymous": "AB2C8D8E30",
"energy": -360.26346678,
"energy_per_atom": -7.3523156485714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.76146678,
"band_gap": 1.4856999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.489000Z",
"spacegroup": 1
}
]
}