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=11542",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=11540",
"results": [
{
"id": "mp-1190203",
"created_at": "2022-09-04T14:40:41.006162Z",
"structure_string": "Lu2 Cu1 Te2 S2 O14\n1.0\n5.359811 0.000000 0.000000\n-0.968218 8.107488 0.000000\n-2.297369 -3.758942 6.946631\nLu Cu Te S O\n2 1 2 2 14\ndirect\n0.170719 0.233528 0.529513 Lu\n0.829281 0.766472 0.470487 Lu\n0.500000 0.500000 0.000000 Cu\n0.127007 0.764521 0.145138 Te\n0.872993 0.235479 0.854862 Te\n0.587210 0.273488 0.271381 S\n0.412790 0.726512 0.728619 S\n0.383900 0.181755 0.322291 O\n0.616100 0.818245 0.677709 O\n0.298660 0.525201 0.582973 O\n0.701340 0.474799 0.417027 O\n0.812410 0.181629 0.280144 O\n0.187590 0.818371 0.719856 O\n0.458447 0.249725 0.077165 O\n0.541553 0.750275 0.922835 O\n0.886084 0.574231 0.153125 O\n0.113916 0.425769 0.846875 O\n0.446981 0.694914 0.230925 O\n0.553019 0.305086 0.769075 O\n0.125816 0.924691 0.392434 O\n0.874184 0.075309 0.607566 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Lu",
"Cu",
"Te",
"S",
"O"
],
"chemical_system": "Cu-Lu-O-S-Te",
"density": 5.2633344818090215,
"density_atomic": 0.06956796097276112,
"volume": 301.86309482640166,
"volume_molar": 8.656485939494374,
"formula_full": "Lu2 Cu1 Te2 S2 O14",
"formula_reduced": "Lu2CuTe2(SO7)2",
"formula_anonymous": "AB2C2D2E14",
"energy": -145.27728031,
"energy_per_atom": -6.917965729047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.65928031,
"band_gap": 0.6058000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9988168,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.734000Z",
"spacegroup": 2
},
{
"id": "mp-759147",
"created_at": "2022-09-04T14:40:41.230877Z",
"structure_string": "Li16 V8 P8 O32 F8\n1.0\n5.169599 0.000000 0.000000\n0.000000 11.503442 0.000000\n0.000000 0.000000 13.163051\nLi V P O F\n16 8 8 32 8\ndirect\n0.216053 0.176310 0.243188 Li\n0.216053 0.676310 0.756812 Li\n0.231327 0.410308 0.633021 Li\n0.231327 0.910308 0.366979 Li\n0.268673 0.410308 0.133021 Li\n0.268673 0.910308 0.866979 Li\n0.283947 0.676310 0.256812 Li\n0.283947 0.176310 0.743188 Li\n0.716053 0.823690 0.256812 Li\n0.716053 0.323690 0.743188 Li\n0.731327 0.089692 0.133021 Li\n0.731327 0.589692 0.866979 Li\n0.768673 0.089692 0.633021 Li\n0.768673 0.589692 0.366979 Li\n0.783947 0.823690 0.756812 Li\n0.783947 0.323690 0.243188 Li\n0.220542 0.171398 0.512510 V\n0.220542 0.671398 0.487490 V\n0.279458 0.171398 0.012510 V\n0.279458 0.671398 0.987490 V\n0.720542 0.328602 0.012510 V\n0.720542 0.828602 0.987490 V\n0.779458 0.328602 0.512510 V\n0.779458 0.828602 0.487490 V\n0.206204 0.414551 0.869503 P\n0.206204 0.914551 0.130497 P\n0.293796 0.414551 0.369503 P\n0.293796 0.914551 0.630497 P\n0.706204 0.085449 0.369503 P\n0.706204 0.585449 0.630497 P\n0.793796 0.585449 0.130497 P\n0.793796 0.085449 0.869503 P\n0.096535 0.593980 0.123529 O\n0.096535 0.093980 0.876471 O\n0.177511 0.354830 0.466640 O\n0.177511 0.854830 0.533360 O\n0.186715 0.354519 0.273844 O\n0.186715 0.854519 0.726156 O\n0.208851 0.043777 0.629870 O\n0.208851 0.543777 0.370130 O\n0.291149 0.043777 0.129870 O\n0.291149 0.543777 0.870130 O\n0.313285 0.854519 0.226156 O\n0.313285 0.354519 0.773844 O\n0.322489 0.354830 0.966640 O\n0.322489 0.854830 0.033360 O\n0.403465 0.093980 0.376471 O\n0.403465 0.593980 0.623529 O\n0.596535 0.906020 0.623529 O\n0.596535 0.406020 0.376471 O\n0.677511 0.645170 0.033360 O\n0.677511 0.145170 0.966640 O\n0.686715 0.645481 0.226156 O\n0.686715 0.145481 0.773844 O\n0.708851 0.456223 0.129870 O\n0.708851 0.956223 0.870130 O\n0.791149 0.956223 0.370130 O\n0.791149 0.456223 0.629870 O\n0.813285 0.145481 0.273844 O\n0.813285 0.645481 0.726156 O\n0.822489 0.145170 0.466640 O\n0.822489 0.645170 0.533360 O\n0.903465 0.906020 0.123529 O\n0.903465 0.406020 0.876471 O\n0.000000 0.250000 0.104138 F\n0.000000 0.250000 0.632382 F\n0.000000 0.750000 0.367618 F\n0.000000 0.750000 0.895862 F\n0.500000 0.250000 0.132382 F\n0.500000 0.250000 0.604138 F\n0.500000 0.750000 0.395862 F\n0.500000 0.750000 0.867618 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-O-P-V",
"density": 3.0342335941285774,
"density_atomic": 0.0919795474935476,
"volume": 782.7827159624896,
"volume_molar": 6.547260694473906,
"formula_full": "Li16 V8 P8 O32 F8",
"formula_reduced": "Li2VPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -515.26824492,
"energy_per_atom": -7.156503401666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -475.98824492,
"band_gap": 2.4724,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0019209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.621000Z",
"spacegroup": 60
},
{
"id": "mp-556831",
"created_at": "2022-09-04T14:40:52.956068Z",
"structure_string": "Al4 Se4 S8 N8 Cl20\n1.0\n11.068221 0.000000 0.000000\n0.000000 9.594147 0.000000\n0.000000 9.183972 11.715818\nAl Se S N Cl\n4 4 8 8 20\ndirect\n0.639842 0.716572 0.808691 Al\n0.139842 0.283428 0.691309 Al\n0.860158 0.716572 0.308691 Al\n0.360158 0.283428 0.191309 Al\n0.282420 0.825844 0.611126 Se\n0.782420 0.174156 0.888874 Se\n0.217580 0.825844 0.111126 Se\n0.717580 0.174156 0.388874 Se\n0.461712 0.821477 0.186806 S\n0.248438 0.651960 0.809091 S\n0.751562 0.348040 0.190909 S\n0.538288 0.178523 0.813194 S\n0.748438 0.348040 0.690909 S\n0.251562 0.651960 0.309091 S\n0.038288 0.821477 0.686806 S\n0.961712 0.178523 0.313194 S\n0.125753 0.875930 0.584640 N\n0.609233 0.298510 0.697720 N\n0.109233 0.701490 0.802280 N\n0.374247 0.875930 0.084640 N\n0.890767 0.298510 0.197720 N\n0.625753 0.124070 0.915360 N\n0.390767 0.701490 0.302280 N\n0.874247 0.124070 0.415360 N\n0.633667 0.930354 0.424575 Cl\n0.286928 0.470270 0.602696 Cl\n0.478420 0.383726 0.257729 Cl\n0.287476 0.029894 0.331695 Cl\n0.787476 0.970106 0.168305 Cl\n0.021580 0.383726 0.757729 Cl\n0.978420 0.616274 0.242271 Cl\n0.039117 0.254671 0.580662 Cl\n0.213072 0.470270 0.102696 Cl\n0.133667 0.069646 0.075425 Cl\n0.712524 0.970106 0.668305 Cl\n0.960883 0.745329 0.419338 Cl\n0.866333 0.930354 0.924575 Cl\n0.521580 0.616274 0.742271 Cl\n0.366333 0.069646 0.575425 Cl\n0.539117 0.745329 0.919338 Cl\n0.713072 0.529730 0.397304 Cl\n0.460883 0.254671 0.080662 Cl\n0.212524 0.029894 0.831695 Cl\n0.786928 0.529730 0.897304 Cl\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Al",
"Se",
"S",
"N",
"Cl"
],
"chemical_system": "Al-Cl-N-S-Se",
"density": 2.0039580730166526,
"density_atomic": 0.035366808387474816,
"volume": 1244.1043454625844,
"volume_molar": 17.027662473871253,
"formula_full": "Al4 Se4 S8 N8 Cl20",
"formula_reduced": "AlSeS2N2Cl5",
"formula_anonymous": "ABC2D2E5",
"energy": -202.0377699,
"energy_per_atom": -4.591767497727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.8697699,
"band_gap": 2.5307,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001501,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.061000Z",
"spacegroup": 14
},
{
"id": "mp-707923",
"created_at": "2022-09-04T14:40:56.451393Z",
"structure_string": "H2 Os12 C36 S4 O38\n1.0\n9.256731 0.000000 0.000000\n-1.779016 12.157072 0.000000\n-3.250645 -0.534488 13.813583\nH Os C S O\n2 12 36 4 38\ndirect\n0.524694 0.579866 0.078713 H\n0.475306 0.420134 0.921287 H\n0.805426 0.544552 0.164031 Os\n0.194574 0.455448 0.835969 Os\n0.061288 0.996675 0.232481 Os\n0.938712 0.003325 0.767519 Os\n0.056832 0.825370 0.391554 Os\n0.943168 0.174630 0.608446 Os\n0.611304 0.464809 0.294865 Os\n0.388696 0.535191 0.705135 Os\n0.589515 0.693583 0.245208 Os\n0.410485 0.306417 0.754792 Os\n0.760892 0.885973 0.183118 Os\n0.239108 0.114027 0.816882 Os\n0.726212 0.411699 0.090244 C\n0.273788 0.588301 0.909756 C\n0.965700 0.477047 0.235721 C\n0.034300 0.522953 0.764279 C\n0.917134 0.604355 0.072035 C\n0.082866 0.395645 0.927965 C\n0.109045 0.946637 0.117311 C\n0.890955 0.053363 0.882689 C\n0.259663 0.066871 0.292794 C\n0.740337 0.933129 0.707206 C\n0.012945 0.130650 0.180678 C\n0.987055 0.869350 0.819322 C\n0.972591 0.787832 0.499361 C\n0.027409 0.212168 0.500639 C\n0.223048 0.920661 0.468006 C\n0.776952 0.079339 0.531994 C\n0.178193 0.710372 0.406056 C\n0.821807 0.289628 0.593944 C\n0.674748 0.323373 0.306282 C\n0.325252 0.676627 0.693718 C\n0.780570 0.527408 0.398086 C\n0.219430 0.472592 0.601914 C\n0.467154 0.443843 0.374067 C\n0.532846 0.556157 0.625933 C\n0.457205 0.428058 0.176811 C\n0.542795 0.571942 0.823189 C\n0.380544 0.650073 0.215099 C\n0.619456 0.349927 0.784901 C\n0.584491 0.741177 0.369969 C\n0.415509 0.258823 0.630031 C\n0.745521 0.843969 0.052192 C\n0.254479 0.156031 0.947808 C\n0.695766 0.019978 0.139601 C\n0.304234 0.980022 0.860399 C\n0.537786 0.848859 0.190462 C\n0.462214 0.151141 0.809538 C\n0.862460 0.724508 0.259623 S\n0.137540 0.275492 0.740377 S\n0.902799 0.969190 0.341725 S\n0.097201 0.030810 0.658275 S\n0.677003 0.332476 0.041805 O\n0.322997 0.667524 0.958195 O\n0.060728 0.434425 0.281266 O\n0.939272 0.565575 0.718734 O\n0.986777 0.633359 0.016216 O\n0.013223 0.366641 0.983784 O\n0.127579 0.914669 0.044542 O\n0.872421 0.085331 0.955458 O\n0.377357 0.118545 0.322939 O\n0.622643 0.881455 0.677061 O\n0.983871 0.216504 0.155262 O\n0.016129 0.783496 0.844738 O\n0.921433 0.770996 0.566166 O\n0.078567 0.229004 0.433834 O\n0.327543 0.974413 0.515899 O\n0.672457 0.025587 0.484101 O\n0.250418 0.639756 0.418175 O\n0.749582 0.360244 0.581825 O\n0.716070 0.238457 0.316161 O\n0.283930 0.761543 0.683839 O\n0.881929 0.559769 0.460877 O\n0.118071 0.440231 0.539123 O\n0.378557 0.425274 0.419861 O\n0.621443 0.574726 0.580139 O\n0.365624 0.410117 0.105249 O\n0.634376 0.589883 0.894751 O\n0.250309 0.626894 0.193351 O\n0.749691 0.373106 0.806649 O\n0.580875 0.771014 0.447271 O\n0.419125 0.228986 0.552729 O\n0.746033 0.825922 0.971767 O\n0.253967 0.174078 0.028233 O\n0.645909 0.098495 0.111600 O\n0.354091 0.901505 0.888400 O\n0.428393 0.891754 0.176582 O\n0.571607 0.108246 0.823418 O\n0.616376 0.629828 0.107756 O\n0.383624 0.370172 0.892244 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"H",
"Os",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-Os-S",
"density": 3.6889501980437585,
"density_atomic": 0.05918271080036683,
"volume": 1554.5080439172746,
"volume_molar": 10.175506796763141,
"formula_full": "H2 Os12 C36 S4 O38",
"formula_reduced": "HOs6C18S2O19",
"formula_anonymous": "AB2C6D18E19",
"energy": -765.79762643,
"energy_per_atom": -8.323887243804348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -737.67962643,
"band_gap": 0.3028999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9932583,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.432000Z",
"spacegroup": 2
},
{
"id": "mp-1220920",
"created_at": "2022-09-04T14:40:41.655362Z",
"structure_string": "Na2 Al6 Si6 H4 O24\n1.0\n5.165197 0.000000 -0.415928\n-2.582598 -4.495779 0.207964\n0.076972 0.000000 -19.631691\nNa Al Si H O\n2 6 6 4 24\ndirect\n0.077977 0.184848 0.264666 Na\n0.893128 0.815152 0.764666 Na\n0.333895 0.166245 0.497590 Al\n0.828541 0.161162 0.997099 Al\n0.667380 0.838838 0.497099 Al\n0.167649 0.833755 0.997590 Al\n0.380132 0.854029 0.359457 Al\n0.526102 0.145971 0.859457 Al\n0.478906 0.859013 0.138851 Si\n0.619893 0.140987 0.638851 Si\n0.695853 0.511942 0.357622 Si\n0.823098 0.517275 0.138521 Si\n0.305823 0.482725 0.638521 Si\n0.183911 0.488058 0.857622 Si\n0.024031 0.291544 0.426331 H\n0.273139 0.296638 0.064900 H\n0.976501 0.703362 0.564900 H\n0.732487 0.708456 0.926331 H\n0.451215 0.193891 0.325570 O\n0.697592 0.185787 0.172552 O\n0.511804 0.814213 0.672552 O\n0.257324 0.806109 0.825570 O\n0.029953 0.555407 0.339077 O\n0.574520 0.618721 0.161988 O\n0.955798 0.381279 0.661988 O\n0.474546 0.444593 0.839077 O\n0.627156 0.506525 0.442640 O\n0.874661 0.500908 0.056025 O\n0.373754 0.499092 0.556025 O\n0.120631 0.493475 0.942640 O\n0.403501 0.891625 0.448596 O\n0.482068 0.878876 0.056779 O\n0.603191 0.121124 0.556779 O\n0.511877 0.108375 0.948596 O\n0.661225 0.776457 0.324486 O\n0.136923 0.742514 0.173933 O\n0.394409 0.257486 0.673933 O\n0.884768 0.223543 0.824486 O\n0.017441 0.128003 0.450139 O\n0.095946 0.114134 0.053180 O\n0.981812 0.885866 0.553180 O\n0.889438 0.871997 0.950139 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-Na-O-Si",
"density": 2.7852030744267733,
"density_atomic": 0.09215881347092449,
"volume": 455.73503410230785,
"volume_molar": 6.534525058636901,
"formula_full": "Na2 Al6 Si6 H4 O24",
"formula_reduced": "NaAl3Si3(HO6)2",
"formula_anonymous": "AB2C3D3E12",
"energy": -315.22252448,
"energy_per_atom": -7.505298201904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.73452448,
"band_gap": 4.573499999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.345000Z",
"spacegroup": 9
},
{
"id": "mp-1355553",
"created_at": "2022-09-04T14:40:42.433356Z",
"structure_string": "Li2 Mn2 V2 P6 O24\n1.0\n-8.259223 0.000000 0.000000\n3.993037 7.236850 0.000000\n-0.036863 -4.485626 -7.606021\nLi Mn V P O\n2 2 2 6 24\ndirect\n0.744956 0.812028 0.368590 Li\n0.251852 0.067289 0.889285 Li\n0.850320 0.144876 0.570342 Mn\n0.156936 0.861130 0.435554 Mn\n0.351157 0.639808 0.047507 V\n0.661741 0.356494 0.954888 V\n0.457901 0.951858 0.248631 P\n0.744180 0.532929 0.248640 P\n0.034453 0.247290 0.253506 P\n0.969813 0.758401 0.752254 P\n0.261390 0.468482 0.754359 P\n0.540183 0.043230 0.751998 P\n0.478066 0.156902 0.096355 O\n0.257091 0.877490 0.266652 O\n0.463967 0.809120 0.182029 O\n0.523844 0.512067 0.186136 O\n0.776328 0.508502 0.103596 O\n0.834346 0.218864 0.109929 O\n0.626186 0.954824 0.411740 O\n0.860260 0.733222 0.267235 O\n0.770713 0.367476 0.422280 O\n0.172458 0.461104 0.181932 O\n0.111367 0.103086 0.270376 O\n0.011804 0.214611 0.425279 O\n0.976988 0.784366 0.574578 O\n0.887005 0.896981 0.736349 O\n0.833059 0.541007 0.821891 O\n0.227638 0.630146 0.579959 O\n0.135631 0.264252 0.746414 O\n0.380782 0.032798 0.586211 O\n0.168637 0.793537 0.890669 O\n0.224468 0.494634 0.897697 O\n0.477515 0.481943 0.818291 O\n0.531723 0.180024 0.823845 O\n0.742808 0.120288 0.736537 O\n0.510199 0.832993 0.900540 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9055357046776358,
"density_atomic": 0.07918742435349645,
"volume": 454.61764028710263,
"volume_molar": 7.6049206160777185,
"formula_full": "Li2 Mn2 V2 P6 O24",
"formula_reduced": "LiMnV(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -117.20789457,
"energy_per_atom": -3.2557748491666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.31189457,
"band_gap": 0.0712999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9900068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.547000Z",
"spacegroup": 1
},
{
"id": "mp-772819",
"created_at": "2022-09-04T14:40:53.189682Z",
"structure_string": "K6 Cu2 P2 C2 O14\n1.0\n7.289833 0.000000 0.000000\n0.000000 5.524699 0.000000\n0.000000 0.134307 9.539665\nK Cu P C O\n6 2 2 2 14\ndirect\n0.750000 0.241178 0.921786 K\n0.984475 0.748682 0.720224 K\n0.515525 0.748682 0.720224 K\n0.484475 0.251318 0.279776 K\n0.015525 0.251318 0.279776 K\n0.250000 0.758822 0.078214 K\n0.250000 0.234049 0.640852 Cu\n0.750000 0.765951 0.359148 Cu\n0.750000 0.287803 0.574994 P\n0.250000 0.712197 0.425006 P\n0.250000 0.267386 0.909016 C\n0.750000 0.732614 0.090984 C\n0.750000 0.753316 0.955947 O\n0.250000 0.073569 0.830562 O\n0.250000 0.474912 0.845093 O\n0.922323 0.250129 0.669574 O\n0.577677 0.250129 0.669574 O\n0.750000 0.560355 0.522282 O\n0.250000 0.882184 0.552757 O\n0.750000 0.117816 0.447243 O\n0.250000 0.439645 0.477718 O\n0.422323 0.749871 0.330426 O\n0.077677 0.749871 0.330426 O\n0.750000 0.525088 0.154907 O\n0.750000 0.926431 0.169438 O\n0.250000 0.246684 0.044053 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"K",
"Cu",
"P",
"C",
"O"
],
"chemical_system": "C-Cu-K-O-P",
"density": 2.9028716116007987,
"density_atomic": 0.0676727808389338,
"volume": 384.2017377988636,
"volume_molar": 8.898911327928342,
"formula_full": "K6 Cu2 P2 C2 O14",
"formula_reduced": "K3CuPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -169.00569165,
"energy_per_atom": -6.500218909615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.38769165,
"band_gap": 0.2125999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0057337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.449000Z",
"spacegroup": 11
},
{
"id": "mp-684724",
"created_at": "2022-09-04T14:40:41.012418Z",
"structure_string": "Fe4 H16 S8 N4 O32\n1.0\n-2.560902 4.189232 -0.001565\n-4.693532 0.011156 10.210031\n11.611326 4.198390 4.689856\nFe H S N O\n4 16 8 4 32\ndirect\n0.250402 0.248244 0.748871 Fe\n0.000193 0.998200 0.998492 Fe\n0.499981 0.498200 0.498581 Fe\n0.750258 0.748227 0.248871 Fe\n0.614745 0.698015 0.927327 H\n0.864568 0.947984 0.677324 H\n0.364579 0.447962 0.177318 H\n0.114737 0.198032 0.427307 H\n0.772648 0.631983 0.830871 H\n0.022475 0.882142 0.580789 H\n0.522489 0.382112 0.080780 H\n0.272684 0.131956 0.330867 H\n0.425890 0.632236 0.830541 H\n0.675694 0.882328 0.580478 H\n0.175702 0.382299 0.080472 H\n0.925903 0.132205 0.330534 H\n0.685514 0.545522 0.917340 H\n0.935451 0.795555 0.667181 H\n0.435454 0.295539 0.167172 H\n0.185516 0.045539 0.417352 H\n0.683087 0.213346 0.580937 S\n0.932906 0.463177 0.330604 S\n0.432940 0.963165 0.830593 S\n0.182859 0.713332 0.080937 S\n0.567847 0.033545 0.167032 S\n0.817479 0.284001 0.917123 S\n0.317419 0.784025 0.417126 S\n0.067502 0.533842 0.666994 S\n0.624737 0.626438 0.876162 N\n0.874595 0.876495 0.626061 N\n0.374604 0.376470 0.126055 N\n0.124742 0.126441 0.376156 N\n0.696800 0.111761 0.508691 O\n0.948711 0.361541 0.258383 O\n0.448704 0.861545 0.758372 O\n0.196710 0.611746 0.008698 O\n0.552674 0.136900 0.240717 O\n0.802032 0.387665 0.990528 O\n0.302014 0.887684 0.490533 O\n0.052471 0.637322 0.740567 O\n0.714888 0.325578 0.530565 O\n0.964713 0.575372 0.280275 O\n0.464725 0.075370 0.780267 O\n0.214858 0.825540 0.030566 O\n0.916104 0.183408 0.673331 O\n0.165358 0.433484 0.423164 O\n0.665341 0.933472 0.923154 O\n0.415598 0.683408 0.173364 O\n0.402993 0.240148 0.616652 O\n0.652065 0.489704 0.365980 O\n0.152059 0.989704 0.865965 O\n0.902843 0.740174 0.116695 O\n0.846514 0.010521 0.132074 O\n0.096731 0.260729 0.882513 O\n0.596710 0.760712 0.382544 O\n0.346140 0.510840 0.632046 O\n0.332228 0.064699 0.076863 O\n0.582236 0.315293 0.826727 O\n0.082206 0.815310 0.326728 O\n0.832025 0.564832 0.576783 O\n0.539864 0.923068 0.219381 O\n0.788874 0.173720 0.969631 O\n0.288744 0.673772 0.469628 O\n0.039468 0.423418 0.719368 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Fe",
"H",
"S",
"N",
"O"
],
"chemical_system": "Fe-H-N-O-S",
"density": 2.5294240169803297,
"density_atomic": 0.09162136286687342,
"volume": 698.527046503254,
"volume_molar": 6.572856560483846,
"formula_full": "Fe4 H16 S8 N4 O32",
"formula_reduced": "FeH4S2NO8",
"formula_anonymous": "ABC2D4E8",
"energy": -408.75292986,
"energy_per_atom": -6.3867645290625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.30092986,
"band_gap": 1.9116,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.8e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.804000Z",
"spacegroup": 146
},
{
"id": "mp-769474",
"created_at": "2022-09-04T14:40:55.142937Z",
"structure_string": "Na8 Mn4 P4 C4 O28\n1.0\n5.194535 0.000000 0.000000\n-0.015754 6.676257 0.000000\n-0.378851 -0.193413 17.897724\nNa Mn P C O\n8 4 4 4 28\ndirect\n0.755027 0.009596 0.125029 Na\n0.752393 0.486253 0.124799 Na\n0.244367 0.508155 0.380603 Na\n0.241606 0.992584 0.380844 Na\n0.754662 0.008398 0.621604 Na\n0.754253 0.491835 0.621847 Na\n0.249098 0.994182 0.871909 Na\n0.769816 0.727060 0.956137 Na\n0.222775 0.747984 0.177888 Mn\n0.779365 0.250792 0.324141 Mn\n0.220891 0.751995 0.676028 Mn\n0.787158 0.261530 0.827386 Mn\n0.294682 0.249117 0.212018 P\n0.704599 0.750003 0.289726 P\n0.286866 0.251266 0.712314 P\n0.704574 0.752821 0.788455 P\n0.275964 0.752721 0.033822 C\n0.726298 0.250542 0.462804 C\n0.271912 0.749216 0.538242 C\n0.732730 0.246501 0.962484 C\n0.713317 0.243529 0.032527 O\n0.059253 0.747249 0.072351 O\n0.487571 0.746985 0.074202 O\n0.224599 0.058963 0.165678 O\n0.224996 0.437033 0.165977 O\n0.596728 0.249492 0.226667 O\n0.830544 0.748738 0.211835 O\n0.161084 0.250291 0.288361 O\n0.400854 0.750012 0.276818 O\n0.779267 0.562782 0.334937 O\n0.780491 0.939250 0.335208 O\n0.523016 0.250977 0.418803 O\n0.944484 0.252295 0.424763 O\n0.277117 0.751612 0.468253 O\n0.726048 0.248592 0.532393 O\n0.052645 0.747615 0.575113 O\n0.474557 0.748395 0.582527 O\n0.226894 0.064532 0.663076 O\n0.222816 0.439292 0.666305 O\n0.584301 0.251103 0.732429 O\n0.848507 0.752542 0.713824 O\n0.134832 0.243814 0.785613 O\n0.409313 0.764433 0.769016 O\n0.762873 0.567986 0.836335 O\n0.774934 0.934711 0.839700 O\n0.537436 0.247553 0.915069 O\n0.956068 0.252995 0.928905 O\n0.269268 0.762576 0.963597 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.7384082125401754,
"density_atomic": 0.07733279512627672,
"volume": 620.6939749380687,
"volume_molar": 7.787305179085338,
"formula_full": "Na8 Mn4 P4 C4 O28",
"formula_reduced": "Na2MnPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -354.87707635000004,
"energy_per_atom": -7.393272423958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.96907635,
"band_gap": 0.6295999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9995214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.905000Z",
"spacegroup": 1
},
{
"id": "mp-1214708",
"created_at": "2022-09-04T14:40:41.208519Z",
"structure_string": "Ba2 Er1 Zn2 Cu1 O7\n1.0\n3.922082 0.000000 0.000000\n0.000000 4.002538 0.000000\n0.000000 0.000000 11.651258\nBa Er Zn Cu O\n2 1 2 1 7\ndirect\n0.500000 0.500000 0.180533 Ba\n0.500000 0.500000 0.819467 Ba\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.343207 Zn\n0.000000 0.000000 0.656793 Zn\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.380298 O\n0.500000 0.000000 0.619702 O\n0.000000 0.500000 0.379572 O\n0.000000 0.500000 0.620428 O\n0.000000 0.000000 0.161936 O\n0.000000 0.000000 0.838064 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Ba",
"Er",
"Zn",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Er-O-Zn",
"density": 6.7933517747377845,
"density_atomic": 0.07107525066252028,
"volume": 182.9047365830145,
"volume_molar": 8.472908225951038,
"formula_full": "Ba2 Er1 Zn2 Cu1 O7",
"formula_reduced": "Ba2ErZn2CuO7",
"formula_anonymous": "ABC2D2E7",
"energy": -80.70691461999999,
"energy_per_atom": -6.208224201538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.89791462,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.920000Z",
"spacegroup": 47
},
{
"id": "mp-1516737",
"created_at": "2022-09-04T14:40:53.076383Z",
"structure_string": "Na1 Nd1 Hf1 Ti1 O6\n1.0\n0.000000 -3.992390 -3.992390\n3.992390 0.000000 -3.992390\n3.992390 -3.992390 0.000000\nNa Nd Hf Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Nd\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.743789 0.256211 0.256211 O\n0.256211 0.743789 0.743789 O\n0.743789 0.256211 0.743789 O\n0.256211 0.743789 0.256211 O\n0.743789 0.743789 0.256211 O\n0.256211 0.256211 0.743789 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Hf",
"Ti",
"O"
],
"chemical_system": "Hf-Na-Nd-O-Ti",
"density": 6.387758344530512,
"density_atomic": 0.07857260047622215,
"volume": 127.27082900897783,
"volume_molar": 7.6644284693395575,
"formula_full": "Na1 Nd1 Hf1 Ti1 O6",
"formula_reduced": "NaNdHfTiO6",
"formula_anonymous": "ABCDE6",
"energy": -87.94869839,
"energy_per_atom": -8.794869839,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.82669839,
"band_gap": 2.2438,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.398000Z",
"spacegroup": 216
},
{
"id": "mp-1218634",
"created_at": "2022-09-04T14:40:53.246616Z",
"structure_string": "Sr4 La1 Cr1 Fe4 O15\n1.0\n2.764873 8.273419 0.000000\n-2.764873 8.273419 0.000000\n0.000000 1.821567 6.529707\nSr La Cr Fe O\n4 1 1 4 15\ndirect\n0.599639 0.599639 0.101162 Sr\n0.999960 0.999960 0.500662 Sr\n0.400152 0.400152 0.899100 Sr\n0.199871 0.199871 0.699078 Sr\n0.799041 0.799041 0.299412 La\n0.198927 0.198927 0.199204 Cr\n0.599457 0.599457 0.600481 Fe\n0.000428 0.000428 0.999026 Fe\n0.400381 0.400381 0.399594 Fe\n0.799454 0.799454 0.800822 Fe\n0.298045 0.298045 0.298494 O\n0.500265 0.500265 0.498687 O\n0.898053 0.898053 0.905489 O\n0.702593 0.702593 0.693004 O\n0.101703 0.101703 0.104879 O\n0.095836 0.602846 0.592338 O\n0.299679 0.800122 0.801464 O\n0.701360 0.192146 0.201947 O\n0.502593 0.999641 0.006846 O\n0.900789 0.407021 0.397857 O\n0.602846 0.095836 0.592338 O\n0.800122 0.299679 0.801464 O\n0.192146 0.701360 0.201947 O\n0.999641 0.502593 0.006846 O\n0.407021 0.900789 0.397857 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Sr",
"La",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sr",
"density": 5.585014777761065,
"density_atomic": 0.08368663627797526,
"volume": 298.73347898653117,
"volume_molar": 7.196060240725571,
"formula_full": "Sr4 La1 Cr1 Fe4 O15",
"formula_reduced": "Sr4LaCrFe4O15",
"formula_anonymous": "ABC4D4E15",
"energy": -189.90980583,
"energy_per_atom": -7.5963922332000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.58180583,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9616084,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.228000Z",
"spacegroup": 8
}
]
}