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=-volume_molar&page=12120",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=12118",
"results": [
{
"id": "mp-626308",
"created_at": "2022-09-04T14:48:12.415424Z",
"structure_string": "Ca2 H32 O20\n1.0\n6.172528 0.000000 0.000000\n0.318684 6.311196 0.000000\n0.035817 0.496551 11.811763\nCa H O\n2 32 20\ndirect\n0.007488 0.032374 0.536575 Ca\n0.002603 0.003513 0.995638 Ca\n0.721340 0.628542 0.380091 H\n0.959189 0.724421 0.366920 H\n0.059782 0.312371 0.340180 H\n0.285813 0.366170 0.402686 H\n0.270114 0.924097 0.344545 H\n0.347410 0.693788 0.409117 H\n0.674113 0.034178 0.361787 H\n0.629993 0.274483 0.405976 H\n0.059066 0.681258 0.832656 H\n0.300673 0.630639 0.893821 H\n0.699234 0.389134 0.902972 H\n0.936254 0.369141 0.841611 H\n0.720323 0.996721 0.805198 H\n0.620883 0.847748 0.901392 H\n0.366651 0.084986 0.827974 H\n0.363834 0.301380 0.900311 H\n0.186667 0.288254 0.715934 H\n0.283023 0.398924 0.602806 H\n0.726997 0.636007 0.593125 H\n0.971581 0.567307 0.618161 H\n0.613972 0.276292 0.613834 H\n0.553252 0.035930 0.633655 H\n0.280048 0.818603 0.720802 H\n0.382401 0.732807 0.606190 H\n0.712804 0.338225 0.106693 H\n0.959281 0.319450 0.146839 H\n0.078408 0.674737 0.183854 H\n0.278328 0.609850 0.098254 H\n0.364051 0.271071 0.104292 H\n0.386373 0.024683 0.129692 H\n0.715179 0.859791 0.173317 H\n0.613006 0.700956 0.089237 H\n0.493291 0.503903 0.437081 O\n0.475610 0.484317 0.941357 O\n0.491666 0.506713 0.563782 O\n0.489090 0.481564 0.067458 O\n0.815140 0.716642 0.330122 O\n0.170762 0.258969 0.393737 O\n0.223445 0.813235 0.398221 O\n0.739452 0.153259 0.397348 O\n0.192380 0.745430 0.854574 O\n0.831942 0.291777 0.885620 O\n0.748490 0.868494 0.854237 O\n0.268307 0.190761 0.860452 O\n0.144861 0.332253 0.637364 O\n0.873719 0.694429 0.603156 O\n0.674126 0.132408 0.643111 O\n0.319523 0.866687 0.641929 O\n0.836175 0.235701 0.130820 O\n0.135758 0.699556 0.107589 O\n0.276187 0.142200 0.122990 O\n0.662506 0.851058 0.095259 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ca",
"H",
"O"
],
"chemical_system": "Ca-H-O",
"density": 1.5604267743836246,
"density_atomic": 0.11735572992136162,
"volume": 460.1394413053766,
"volume_molar": 5.131526823645808,
"formula_full": "Ca2 H32 O20",
"formula_reduced": "Ca(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -284.19382654000003,
"energy_per_atom": -5.26284863962963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.45382654,
"band_gap": 3.3662,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.880000Z",
"spacegroup": 1
},
{
"id": "mp-504975",
"created_at": "2022-09-04T14:40:19.970472Z",
"structure_string": "Mn1 Al2 P2 H18 O18\n1.0\n5.254029 0.000000 0.000000\n-2.398400 6.585892 0.000000\n-2.084356 -1.803364 10.096357\nMn Al P H O\n1 2 2 18 18\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.990859 0.086795 0.336361 P\n0.009141 0.913205 0.663639 P\n0.167860 0.673470 0.511795 H\n0.832140 0.326530 0.488205 H\n0.377828 0.288924 0.667536 H\n0.622172 0.711076 0.332464 H\n0.299725 0.479396 0.718236 H\n0.700275 0.520604 0.281764 H\n0.663398 0.588112 0.902191 H\n0.336602 0.411888 0.097809 H\n0.806218 0.596514 0.051828 H\n0.193782 0.403486 0.948172 H\n0.695680 0.054977 0.788435 H\n0.304320 0.945023 0.211565 H\n0.462221 0.006001 0.867760 H\n0.537779 0.993999 0.132240 H\n0.910460 0.347898 0.181593 H\n0.089540 0.652102 0.818407 H\n0.102022 0.579152 0.242209 H\n0.897978 0.420848 0.757791 H\n0.194134 0.968301 0.350923 O\n0.805866 0.031699 0.649077 O\n0.128102 0.304111 0.424254 O\n0.871898 0.695889 0.575746 O\n0.904669 0.105638 0.188360 O\n0.095331 0.894362 0.811640 O\n0.278855 0.037930 0.621662 O\n0.721145 0.962070 0.378338 O\n0.357164 0.710625 0.497187 O\n0.642836 0.289375 0.502813 O\n0.442626 0.444740 0.679332 O\n0.557374 0.555260 0.320668 O\n0.736607 0.676464 0.989129 O\n0.263393 0.323536 0.010871 O\n0.667832 0.069114 0.880043 O\n0.332168 0.930886 0.119957 O\n0.914672 0.493248 0.188737 O\n0.085328 0.506752 0.811263 O\n",
"nsites": 41,
"nelements": 5,
"elements": [
"Mn",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-Mn-O-P",
"density": 2.2671392495881624,
"density_atomic": 0.11735783471484855,
"volume": 349.3588655552498,
"volume_molar": 5.131434790555195,
"formula_full": "Mn1 Al2 P2 H18 O18",
"formula_reduced": "MnAl2P2(HO)18",
"formula_anonymous": "AB2C2D18E18",
"energy": -253.07094607,
"energy_per_atom": -6.172462099268293,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.03694607,
"band_gap": 3.9537,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0004225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.901000Z",
"spacegroup": 2
},
{
"id": "mp-728290",
"created_at": "2022-09-04T14:45:35.605263Z",
"structure_string": "V4 H48 N12 O20 F8\n1.0\n6.934942 0.000000 0.000000\n0.000000 8.433866 0.000000\n0.000000 0.000000 13.403005\nV H N O F\n4 48 12 20 8\ndirect\n0.834628 0.503074 0.399736 V\n0.665372 0.496926 0.899736 V\n0.334628 0.996926 0.600264 V\n0.165372 0.003074 0.100264 V\n0.809875 0.782218 0.173507 H\n0.690125 0.217782 0.673507 H\n0.309875 0.717782 0.826493 H\n0.190125 0.282218 0.326493 H\n0.643422 0.643395 0.210999 H\n0.856578 0.356605 0.710999 H\n0.143422 0.856605 0.789001 H\n0.356578 0.143395 0.289001 H\n0.650970 0.704511 0.090829 H\n0.849030 0.295489 0.590829 H\n0.150970 0.795489 0.909171 H\n0.349030 0.204511 0.409171 H\n0.569660 0.831643 0.180016 H\n0.930340 0.168357 0.680016 H\n0.069660 0.668357 0.819984 H\n0.430340 0.331643 0.319984 H\n0.998106 0.077063 0.463371 H\n0.501894 0.922937 0.963371 H\n0.498106 0.422937 0.536629 H\n0.001894 0.577063 0.036629 H\n0.931188 0.051409 0.342180 H\n0.568812 0.948591 0.842180 H\n0.431188 0.448591 0.657820 H\n0.068812 0.551409 0.157820 H\n0.840717 0.928732 0.428487 H\n0.659283 0.071268 0.928487 H\n0.340717 0.571268 0.571513 H\n0.159283 0.428732 0.071513 H\n0.773034 0.123686 0.429085 H\n0.726966 0.876314 0.929085 H\n0.273034 0.376314 0.570915 H\n0.226966 0.623686 0.070915 H\n0.760261 0.298684 0.076860 H\n0.739739 0.701316 0.576860 H\n0.260261 0.201316 0.923140 H\n0.239739 0.798684 0.423140 H\n0.669803 0.328920 0.195159 H\n0.830197 0.671080 0.695159 H\n0.169803 0.171080 0.804841 H\n0.330197 0.828920 0.304841 H\n0.565134 0.196018 0.114008 H\n0.934866 0.803982 0.614008 H\n0.065134 0.303982 0.885992 H\n0.434866 0.696018 0.385992 H\n0.785716 0.157365 0.164937 H\n0.714284 0.842635 0.664937 H\n0.285716 0.342635 0.835063 H\n0.214284 0.657365 0.335063 H\n0.668138 0.740557 0.163679 N\n0.831862 0.259443 0.663679 N\n0.168138 0.759443 0.836321 N\n0.331862 0.240557 0.336321 N\n0.885349 0.045020 0.416365 N\n0.614651 0.954980 0.916365 N\n0.385349 0.454980 0.583635 N\n0.114651 0.545020 0.083635 N\n0.694971 0.245250 0.138974 N\n0.805029 0.754750 0.638974 N\n0.194971 0.254750 0.861026 N\n0.305029 0.745250 0.361026 N\n0.993822 0.522884 0.283147 O\n0.506178 0.477116 0.783147 O\n0.493822 0.977116 0.716853 O\n0.006178 0.022884 0.216853 O\n0.773513 0.723179 0.390221 O\n0.726487 0.276821 0.890221 O\n0.273513 0.776821 0.609779 O\n0.226487 0.223179 0.109779 O\n0.641476 0.643412 0.458803 O\n0.858524 0.356588 0.958803 O\n0.141476 0.856588 0.541197 O\n0.358524 0.143412 0.041197 O\n0.996296 0.503042 0.488998 O\n0.503704 0.496958 0.988998 O\n0.496296 0.996958 0.511002 O\n0.003704 0.003042 0.011002 O\n0.954241 0.355934 0.306643 O\n0.545759 0.644066 0.806643 O\n0.454241 0.144066 0.693357 O\n0.045759 0.855934 0.193357 O\n0.681799 0.327986 0.458567 F\n0.818201 0.672014 0.958567 F\n0.181799 0.172014 0.541433 F\n0.318201 0.827986 0.041433 F\n0.587212 0.476354 0.280541 F\n0.912788 0.523646 0.780541 F\n0.087212 0.023646 0.719459 F\n0.412788 0.976354 0.219459 F\n",
"nsites": 92,
"nelements": 5,
"elements": [
"V",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-V",
"density": 1.8899092188498803,
"density_atomic": 0.11735892371581666,
"volume": 783.9199362698399,
"volume_molar": 5.131387174768703,
"formula_full": "V4 H48 N12 O20 F8",
"formula_reduced": "VH12N3O5F2",
"formula_anonymous": "AB2C3D5E12",
"energy": -502.9003609,
"energy_per_atom": -5.466308270652174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -484.85236090000006,
"band_gap": 2.7016,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.239000Z",
"spacegroup": 19
},
{
"id": "mp-698362",
"created_at": "2022-09-04T14:44:19.247320Z",
"structure_string": "H88 Ir4 C12 N24 O32\n1.0\n9.705013 0.000000 0.000000\n0.000000 10.426053 0.000000\n0.000000 0.000000 13.472595\nH Ir C N O\n88 4 12 24 32\ndirect\n0.647052 0.006902 0.833350 H\n0.352948 0.993098 0.833350 H\n0.147052 0.493098 0.666650 H\n0.852948 0.506902 0.666650 H\n0.352948 0.993098 0.166650 H\n0.647052 0.006902 0.166650 H\n0.852948 0.506902 0.333350 H\n0.147052 0.493098 0.333350 H\n0.597033 0.854261 0.851006 H\n0.402967 0.145739 0.851006 H\n0.097033 0.645739 0.648994 H\n0.902967 0.354261 0.648994 H\n0.402967 0.145739 0.148994 H\n0.597033 0.854261 0.148994 H\n0.902967 0.354261 0.351006 H\n0.097033 0.645739 0.351006 H\n0.728432 0.914077 0.915441 H\n0.271568 0.085923 0.915441 H\n0.228432 0.585923 0.584559 H\n0.771568 0.414077 0.584559 H\n0.271568 0.085923 0.084559 H\n0.728432 0.914077 0.084559 H\n0.771568 0.414077 0.415441 H\n0.228432 0.585923 0.415441 H\n0.550857 0.239106 0.939391 H\n0.449143 0.760894 0.939391 H\n0.050857 0.260894 0.560609 H\n0.949143 0.739106 0.560609 H\n0.449143 0.760894 0.060609 H\n0.550857 0.239106 0.060609 H\n0.949143 0.739106 0.439391 H\n0.050857 0.260894 0.439391 H\n0.688216 0.181058 0.000000 H\n0.311784 0.818942 0.000000 H\n0.188216 0.318942 0.500000 H\n0.811784 0.681058 0.500000 H\n0.018966 0.351508 0.840194 H\n0.981034 0.648492 0.840194 H\n0.518966 0.148492 0.659806 H\n0.481034 0.851508 0.659806 H\n0.981034 0.648492 0.159806 H\n0.018966 0.351508 0.159806 H\n0.481034 0.851508 0.340194 H\n0.518966 0.148492 0.340194 H\n0.915722 0.278410 0.922081 H\n0.084278 0.721590 0.922081 H\n0.415722 0.221590 0.577919 H\n0.584278 0.778410 0.577919 H\n0.084278 0.721590 0.077919 H\n0.915722 0.278410 0.077919 H\n0.584278 0.778410 0.422081 H\n0.415722 0.221590 0.422081 H\n0.853308 0.395751 0.852775 H\n0.146692 0.604249 0.852775 H\n0.353308 0.104249 0.647225 H\n0.646692 0.895751 0.647225 H\n0.146692 0.604249 0.147225 H\n0.853308 0.395751 0.147225 H\n0.646692 0.895751 0.352775 H\n0.353308 0.104249 0.352775 H\n0.746827 0.571496 0.938777 H\n0.253173 0.428504 0.938777 H\n0.246827 0.928504 0.561223 H\n0.753173 0.071496 0.561223 H\n0.253173 0.428504 0.061223 H\n0.746827 0.571496 0.061223 H\n0.753173 0.071496 0.438777 H\n0.246827 0.928504 0.438777 H\n0.824004 0.690595 0.000000 H\n0.175996 0.309405 0.000000 H\n0.324004 0.809405 0.500000 H\n0.675996 0.190595 0.500000 H\n0.767465 0.149011 0.730074 H\n0.232535 0.850989 0.730074 H\n0.267465 0.350989 0.769926 H\n0.732535 0.649011 0.769926 H\n0.232535 0.850989 0.269926 H\n0.767465 0.149011 0.269926 H\n0.732535 0.649011 0.230074 H\n0.267465 0.350989 0.230074 H\n0.660961 0.241720 0.784499 H\n0.339039 0.758281 0.784499 H\n0.160961 0.258281 0.715501 H\n0.839039 0.741719 0.715501 H\n0.339039 0.758281 0.215501 H\n0.660961 0.241720 0.215501 H\n0.839039 0.741719 0.284499 H\n0.160961 0.258281 0.284499 H\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.998359 0.075377 0.000000 C\n0.001641 0.924623 0.000000 C\n0.498359 0.424623 0.500000 C\n0.501641 0.575377 0.500000 C\n0.523324 0.428078 0.827169 C\n0.476676 0.571921 0.827169 C\n0.023324 0.071922 0.672831 C\n0.976676 0.928079 0.672831 C\n0.476676 0.571921 0.172831 C\n0.523324 0.428078 0.172831 C\n0.976676 0.928079 0.327169 C\n0.023324 0.071922 0.327169 C\n0.632899 0.935625 0.886071 N\n0.367101 0.064375 0.886071 N\n0.132899 0.564375 0.613929 N\n0.867101 0.435625 0.613929 N\n0.367101 0.064375 0.113929 N\n0.632899 0.935625 0.113929 N\n0.867101 0.435625 0.386071 N\n0.132899 0.564375 0.386071 N\n0.582361 0.186546 0.000000 N\n0.417639 0.813454 0.000000 N\n0.082361 0.313454 0.500000 N\n0.917639 0.686546 0.500000 N\n0.939781 0.366341 0.890479 N\n0.060219 0.633659 0.890479 N\n0.439781 0.133659 0.609521 N\n0.560219 0.866341 0.609521 N\n0.060219 0.633659 0.109521 N\n0.939781 0.366341 0.109521 N\n0.560219 0.866341 0.390479 N\n0.439781 0.133659 0.390479 N\n0.806186 0.592415 0.000000 N\n0.193814 0.407585 0.000000 N\n0.306186 0.907585 0.500000 N\n0.693814 0.092415 0.500000 N\n0.880502 0.128260 0.000000 O\n0.119498 0.871740 0.000000 O\n0.380502 0.371740 0.500000 O\n0.619498 0.628260 0.500000 O\n0.112818 0.134227 0.000000 O\n0.887182 0.865773 0.000000 O\n0.612818 0.365773 0.500000 O\n0.387182 0.634227 0.500000 O\n0.652129 0.405803 0.824727 O\n0.347871 0.594197 0.824727 O\n0.152129 0.094197 0.675273 O\n0.847871 0.905803 0.675273 O\n0.347871 0.594197 0.175273 O\n0.652129 0.405803 0.175273 O\n0.847871 0.905803 0.324727 O\n0.152129 0.094197 0.324727 O\n0.430466 0.342456 0.832405 O\n0.569534 0.657544 0.832405 O\n0.930466 0.157544 0.667595 O\n0.069534 0.842456 0.667595 O\n0.569534 0.657544 0.167595 O\n0.430466 0.342456 0.167595 O\n0.069534 0.842456 0.332405 O\n0.930466 0.157544 0.332405 O\n0.672130 0.153786 0.756920 O\n0.327870 0.846214 0.756920 O\n0.172130 0.346214 0.743080 O\n0.827870 0.653786 0.743080 O\n0.327870 0.846214 0.243080 O\n0.672130 0.153786 0.243080 O\n0.827870 0.653786 0.256920 O\n0.172130 0.346214 0.256920 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"H",
"Ir",
"C",
"N",
"O"
],
"chemical_system": "C-H-Ir-N-O",
"density": 2.253280141286036,
"density_atomic": 0.11736880376967801,
"volume": 1363.2242543255406,
"volume_molar": 5.130955216871528,
"formula_full": "H88 Ir4 C12 N24 O32",
"formula_reduced": "H22IrC3(N3O4)2",
"formula_anonymous": "AB3C6D8E22",
"energy": -944.7909026,
"energy_per_atom": -5.9049431412499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -914.1429026,
"band_gap": 2.7618,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.696000Z",
"spacegroup": 58
},
{
"id": "mp-850221",
"created_at": "2022-09-04T14:39:08.109713Z",
"structure_string": "H56 Ru2 S4 N12 O20\n1.0\n10.053462 0.000000 0.000000\n0.000000 6.332615 0.000000\n0.000000 1.217439 12.579172\nH Ru S N O\n56 2 4 12 20\ndirect\n0.623323 0.835519 0.332494 H\n0.876677 0.835519 0.832494 H\n0.376677 0.164481 0.667506 H\n0.123323 0.164481 0.167506 H\n0.497158 0.680922 0.371966 H\n0.002842 0.680922 0.871966 H\n0.502842 0.319078 0.628034 H\n0.997158 0.319078 0.128034 H\n0.471202 0.903974 0.298253 H\n0.028798 0.903974 0.798253 H\n0.528798 0.096026 0.701747 H\n0.971202 0.096026 0.201747 H\n0.376925 0.620457 0.522663 H\n0.123075 0.620457 0.022663 H\n0.623075 0.379543 0.477337 H\n0.876925 0.379543 0.977337 H\n0.378459 0.716468 0.641741 H\n0.121541 0.716468 0.141741 H\n0.621541 0.283532 0.358259 H\n0.878459 0.283532 0.858259 H\n0.271001 0.804377 0.550390 H\n0.228999 0.804377 0.050390 H\n0.728999 0.195623 0.449610 H\n0.771001 0.195623 0.949610 H\n0.034529 0.150380 0.411331 H\n0.465471 0.150380 0.911331 H\n0.965471 0.849620 0.588669 H\n0.534529 0.849620 0.088669 H\n0.891380 0.047273 0.423523 H\n0.608620 0.047273 0.923523 H\n0.108620 0.952727 0.576477 H\n0.391380 0.952727 0.076477 H\n0.767482 0.390319 0.657805 H\n0.732518 0.390319 0.157805 H\n0.232518 0.609681 0.342195 H\n0.267482 0.609681 0.842195 H\n0.791485 0.141719 0.685257 H\n0.708515 0.141719 0.185257 H\n0.208515 0.858281 0.314743 H\n0.291485 0.858281 0.814743 H\n0.097194 0.566390 0.640072 H\n0.402806 0.566390 0.140072 H\n0.902806 0.433610 0.359928 H\n0.597194 0.433610 0.859928 H\n0.995977 0.351220 0.653726 H\n0.504023 0.351220 0.153726 H\n0.004023 0.648780 0.346274 H\n0.495977 0.648780 0.846274 H\n0.139380 0.339697 0.581081 H\n0.360620 0.339697 0.081081 H\n0.860620 0.660303 0.418919 H\n0.639380 0.660303 0.918919 H\n0.144908 0.334442 0.714934 H\n0.355092 0.334442 0.214935 H\n0.855092 0.665558 0.285066 H\n0.644908 0.665558 0.785066 H\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.676689 0.811889 0.578200 S\n0.823311 0.811889 0.078200 S\n0.323311 0.188111 0.421800 S\n0.176689 0.188111 0.921800 S\n0.527802 0.836612 0.360214 N\n0.972198 0.836612 0.860214 N\n0.472198 0.163388 0.639786 N\n0.027802 0.163388 0.139786 N\n0.367168 0.755152 0.561660 N\n0.132832 0.755152 0.061660 N\n0.632832 0.244848 0.438340 N\n0.867168 0.244848 0.938340 N\n0.095712 0.400790 0.647086 N\n0.404288 0.400790 0.147086 N\n0.904288 0.599210 0.352914 N\n0.595712 0.599210 0.852914 N\n0.715747 0.882129 0.686566 O\n0.784253 0.882129 0.186566 O\n0.284253 0.117871 0.313434 O\n0.215747 0.117871 0.813434 O\n0.648791 0.574049 0.596695 O\n0.851209 0.574049 0.096695 O\n0.351209 0.425951 0.403305 O\n0.148791 0.425951 0.903305 O\n0.805107 0.835403 0.509905 O\n0.694893 0.835403 0.009905 O\n0.194893 0.164597 0.490095 O\n0.305107 0.164597 0.990095 O\n0.943428 0.155909 0.380484 O\n0.556572 0.155909 0.880484 O\n0.056572 0.844091 0.619516 O\n0.443428 0.844091 0.119516 O\n0.832086 0.283546 0.690104 O\n0.667914 0.283546 0.190104 O\n0.167914 0.716454 0.309896 O\n0.332086 0.716454 0.809896 O\n",
"nsites": 94,
"nelements": 5,
"elements": [
"H",
"Ru",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-Ru-S",
"density": 1.8141082795837842,
"density_atomic": 0.11737539644250525,
"volume": 800.8492652550455,
"volume_molar": 5.130667024370703,
"formula_full": "H56 Ru2 S4 N12 O20",
"formula_reduced": "H28RuS2(N3O5)2",
"formula_anonymous": "AB2C6D10E28",
"energy": -512.36915491,
"energy_per_atom": -5.450735690531915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.29715491,
"band_gap": 2.3276000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.803000Z",
"spacegroup": 14
},
{
"id": "mp-1175418",
"created_at": "2022-09-04T14:42:49.023828Z",
"structure_string": "Li9 Co7 O16\n1.0\n2.898044 4.929980 0.000000\n-2.898044 4.929980 0.000000\n0.000000 1.737471 9.540966\nLi Co O\n9 7 16\ndirect\n0.378127 0.869888 0.753870 Li\n0.621873 0.130112 0.246130 Li\n0.869888 0.378127 0.753870 Li\n0.874559 0.874559 0.755718 Li\n0.125441 0.125441 0.244282 Li\n0.376645 0.376645 0.755547 Li\n0.623355 0.623355 0.244453 Li\n0.130112 0.621873 0.246130 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.250144 0.250144 0.499400 Co\n0.749856 0.749856 0.500600 Co\n0.750089 0.249911 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.249911 0.750089 0.500000 Co\n0.163993 0.700708 0.891976 O\n0.434082 0.932100 0.381756 O\n0.700708 0.163993 0.891976 O\n0.696507 0.696507 0.894179 O\n0.928538 0.928538 0.384892 O\n0.185123 0.185123 0.893304 O\n0.429792 0.429792 0.382920 O\n0.932100 0.434082 0.381756 O\n0.565918 0.067900 0.618244 O\n0.836007 0.299292 0.108024 O\n0.067900 0.565918 0.618244 O\n0.071462 0.071462 0.615108 O\n0.303493 0.303493 0.105821 O\n0.570208 0.570208 0.617080 O\n0.814877 0.814877 0.106696 O\n0.299292 0.836007 0.108024 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.4523480388031835,
"density_atomic": 0.11737551264566641,
"volume": 272.62926720159857,
"volume_molar": 5.130661944948994,
"formula_full": "Li9 Co7 O16",
"formula_reduced": "Li9Co7O16",
"formula_anonymous": "A7B9C16",
"energy": -201.4207081,
"energy_per_atom": -6.294397128125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.9627081,
"band_gap": 0.6335000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998914,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.966000Z",
"spacegroup": 12
},
{
"id": "mp-626143",
"created_at": "2022-09-04T14:48:15.391362Z",
"structure_string": "Mg1 H2 O2\n1.0\n1.585117 2.757685 0.000000\n-1.585117 2.757685 0.000000\n0.000000 0.421957 4.872083\nMg H O\n1 2 2\ndirect\n0.030475 0.969525 0.000000 Mg\n0.807008 0.587576 0.592471 H\n0.412424 0.192992 0.407529 H\n0.716138 0.658660 0.784642 O\n0.341340 0.283862 0.215358 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mg",
"H",
"O"
],
"chemical_system": "H-Mg-O",
"density": 2.2735974596783657,
"density_atomic": 0.1173868232686906,
"volume": 42.594218505728996,
"volume_molar": 5.130167588073937,
"formula_full": "Mg1 H2 O2",
"formula_reduced": "Mg(HO)2",
"formula_anonymous": "AB2C2",
"energy": -28.28231701,
"energy_per_atom": -5.656463402,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.90831701,
"band_gap": 4.2054,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.085000Z",
"spacegroup": 5
},
{
"id": "mp-754464",
"created_at": "2022-09-04T14:48:26.049885Z",
"structure_string": "Li3 Co4 Ni1 O8\n1.0\n-0.040093 2.977503 -4.943900\n1.602314 -2.509924 -4.943900\n-5.034279 1.482724 -2.516288\nLi Co Ni O\n3 4 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Ni\n0.479211 0.253543 0.774333 O\n0.003126 0.255960 0.769735 O\n0.486224 0.772862 0.769735 O\n0.977032 0.761768 0.784737 O\n0.022968 0.238232 0.215263 O\n0.513776 0.227138 0.230265 O\n0.996874 0.744040 0.230265 O\n0.520789 0.746457 0.225667 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 5.400486211907776,
"density_atomic": 0.11739794883097902,
"volume": 136.28858220543214,
"volume_molar": 5.129681412637148,
"formula_full": "Li3 Co4 Ni1 O8",
"formula_reduced": "Li3Co4NiO8",
"formula_anonymous": "AB3C4D8",
"energy": -102.92732693,
"energy_per_atom": -6.432957933125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.33832693,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9957814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:39.197000Z",
"spacegroup": 12
},
{
"id": "mp-1180666",
"created_at": "2022-09-04T14:42:23.766318Z",
"structure_string": "Li16 Be8 H32\n1.0\n6.983421 0.000000 -0.441225\n0.000000 8.237050 0.000000\n-0.004173 0.000000 8.290810\nLi Be H\n16 8 32\ndirect\n0.686074 0.423555 0.942000 Li\n0.313926 0.923555 0.558000 Li\n0.313926 0.576445 0.058000 Li\n0.686074 0.076445 0.442000 Li\n0.120203 0.285522 0.919134 Li\n0.879797 0.785522 0.580866 Li\n0.879797 0.714478 0.080866 Li\n0.120203 0.214478 0.419134 Li\n0.837698 0.415183 0.591481 Li\n0.162302 0.915183 0.908519 Li\n0.162302 0.584817 0.408519 Li\n0.837698 0.084817 0.091481 Li\n0.415619 0.570701 0.708304 Li\n0.584381 0.070701 0.791696 Li\n0.584381 0.429299 0.291696 Li\n0.415619 0.929299 0.208304 Li\n0.964345 0.431277 0.197786 Be\n0.035655 0.931277 0.302214 Be\n0.035655 0.568723 0.802214 Be\n0.964345 0.068723 0.697786 Be\n0.483420 0.294088 0.564463 Be\n0.516580 0.794088 0.935537 Be\n0.516580 0.705912 0.435537 Be\n0.483420 0.205912 0.064463 Be\n0.218278 0.499404 0.850641 H\n0.781722 0.999404 0.649359 H\n0.781722 0.500596 0.149359 H\n0.218278 0.000597 0.350641 H\n0.972706 0.406894 0.370732 H\n0.027294 0.906894 0.129268 H\n0.027294 0.593106 0.629268 H\n0.972706 0.093106 0.870732 H\n0.646863 0.297775 0.468162 H\n0.353137 0.797775 0.031838 H\n0.353137 0.702225 0.531838 H\n0.646863 0.202225 0.968162 H\n0.446020 0.375168 0.091321 H\n0.553980 0.875168 0.408679 H\n0.553980 0.624832 0.908679 H\n0.446020 0.124832 0.591321 H\n0.001770 0.283730 0.116761 H\n0.998230 0.783730 0.383239 H\n0.998230 0.716270 0.883239 H\n0.001770 0.216270 0.616761 H\n0.544775 0.371157 0.713558 H\n0.455225 0.871157 0.786442 H\n0.455225 0.628843 0.286442 H\n0.544775 0.128843 0.213558 H\n0.900959 0.442664 0.826248 H\n0.099041 0.942664 0.673752 H\n0.099041 0.557336 0.173752 H\n0.900959 0.057336 0.326248 H\n0.326984 0.373300 0.478422 H\n0.673016 0.873300 0.021578 H\n0.673016 0.626700 0.521578 H\n0.326984 0.126700 0.978422 H\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Be",
"H"
],
"chemical_system": "Be-H-Li",
"density": 0.7500442955617296,
"density_atomic": 0.11742618430835584,
"volume": 476.8953392281447,
"volume_molar": 5.128447965392565,
"formula_full": "Li16 Be8 H32",
"formula_reduced": "Li2BeH4",
"formula_anonymous": "AB2C4",
"energy": -191.50320989,
"energy_per_atom": -3.419700176607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.77520989,
"band_gap": 4.5911,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001885,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.101000Z",
"spacegroup": 14
},
{
"id": "mp-12022",
"created_at": "2022-09-04T14:41:47.385365Z",
"structure_string": "Hg2 B8 O14\n1.0\n4.241802 0.000000 0.000000\n0.000000 4.448256 0.000000\n0.000000 0.000000 10.831686\nHg B O\n2 8 14\ndirect\n0.392695 0.176845 0.500000 Hg\n0.892695 0.823155 0.000000 Hg\n0.408523 0.326311 0.879383 B\n0.931120 0.172987 0.248777 B\n0.431120 0.827013 0.251223 B\n0.908523 0.673689 0.620617 B\n0.908523 0.673689 0.379383 B\n0.408523 0.326311 0.120617 B\n0.931120 0.172987 0.751223 B\n0.431120 0.827013 0.748777 B\n0.072195 0.266971 0.134838 O\n0.572195 0.733029 0.365162 O\n0.480148 0.644395 0.858296 O\n0.980148 0.355605 0.641704 O\n0.980148 0.355605 0.358296 O\n0.480148 0.644395 0.141704 O\n0.575976 0.132933 0.779103 O\n0.075976 0.867067 0.720897 O\n0.075976 0.867067 0.279103 O\n0.575976 0.132933 0.220897 O\n0.516552 0.233003 0.000000 O\n0.016552 0.766997 0.500000 O\n0.072195 0.266971 0.865162 O\n0.572195 0.733029 0.634838 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Hg",
"B",
"O"
],
"chemical_system": "B-Hg-O",
"density": 5.782094457860213,
"density_atomic": 0.11742890581356595,
"volume": 204.3789800622276,
"volume_molar": 5.1283291096665335,
"formula_full": "Hg2 B8 O14",
"formula_reduced": "HgB4O7",
"formula_anonymous": "AB4C7",
"energy": -181.21861903,
"energy_per_atom": -7.550775792916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.60061903,
"band_gap": 1.7969,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000665,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.489000Z",
"spacegroup": 31
},
{
"id": "mp-777762",
"created_at": "2022-09-04T14:45:19.657099Z",
"structure_string": "Li10 Cr3 Co2 Ni3 O16\n1.0\n5.873797 0.000000 0.000000\n2.897315 5.121391 0.000000\n0.034645 0.047486 9.623153\nLi Cr Co Ni O\n10 3 2 3 16\ndirect\n0.188817 0.191276 0.061015 Li\n0.592630 0.206002 0.055044 Li\n0.317238 0.364032 0.283690 Li\n0.192103 0.620772 0.052838 Li\n0.979124 0.012618 0.987165 Li\n0.984402 0.022267 0.480914 Li\n0.800243 0.813207 0.554931 Li\n0.788848 0.402512 0.553942 Li\n0.638973 0.684244 0.782985 Li\n0.374381 0.808878 0.551901 Li\n0.640465 0.184227 0.785379 Cr\n0.150098 0.184004 0.786157 Cr\n0.817152 0.362246 0.285617 Cr\n0.315685 0.354609 0.530703 Co\n0.653018 0.683060 0.031908 Co\n0.149480 0.675902 0.787042 Ni\n0.820771 0.847903 0.286594 Ni\n0.329238 0.847091 0.287518 Ni\n0.644788 0.200239 0.410187 O\n0.467814 0.039475 0.659537 O\n0.319172 0.338027 0.903613 O\n0.148490 0.200382 0.409095 O\n0.473834 0.496076 0.659007 O\n0.975402 0.023446 0.675092 O\n0.013454 0.493312 0.657576 O\n0.157762 0.680855 0.416251 O\n0.964282 0.523385 0.154351 O\n0.812925 0.348128 0.904958 O\n0.509336 0.519873 0.156933 O\n0.658055 0.678023 0.403419 O\n0.804164 0.853446 0.910188 O\n0.510703 0.975334 0.156858 O\n0.316579 0.852324 0.913996 O\n0.988309 0.026277 0.179824 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Cr-Li-Ni-O",
"density": 4.447483968843803,
"density_atomic": 0.11745044300952744,
"volume": 289.4837952824236,
"volume_molar": 5.127388714499349,
"formula_full": "Li10 Cr3 Co2 Ni3 O16",
"formula_reduced": "Li10Cr3Co2Ni3O16",
"formula_anonymous": "A2B3C3D10E16",
"energy": -221.64869248,
"energy_per_atom": -6.5190791905882355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.76069248,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.401000Z",
"spacegroup": 1
},
{
"id": "mp-1246094",
"created_at": "2022-09-04T14:39:33.193014Z",
"structure_string": "Co16 C4 N16\n1.0\n9.675526 0.000000 0.000000\n0.000000 2.763239 0.000000\n0.000000 0.000000 11.463259\nCo C N\n16 4 16\ndirect\n0.114155 0.250000 0.151069 Co\n0.614155 0.250000 0.348931 Co\n0.885845 0.750000 0.848931 Co\n0.385845 0.750000 0.651069 Co\n0.864106 0.250000 0.100643 Co\n0.364106 0.250000 0.399357 Co\n0.135894 0.750000 0.899357 Co\n0.635894 0.750000 0.600643 Co\n0.438793 0.250000 0.856929 Co\n0.938793 0.250000 0.643071 Co\n0.561207 0.750000 0.143071 Co\n0.061207 0.750000 0.356929 Co\n0.183380 0.250000 0.725489 Co\n0.683380 0.250000 0.774511 Co\n0.816620 0.750000 0.274511 Co\n0.316620 0.750000 0.225489 Co\n0.351456 0.250000 0.006733 C\n0.851456 0.250000 0.493267 C\n0.648544 0.750000 0.993267 C\n0.148544 0.750000 0.506733 C\n0.710308 0.250000 0.204005 N\n0.210308 0.250000 0.295995 N\n0.289692 0.750000 0.795995 N\n0.789692 0.750000 0.704005 N\n0.016753 0.250000 0.832094 N\n0.516753 0.250000 0.667906 N\n0.983247 0.750000 0.167906 N\n0.483247 0.750000 0.332094 N\n0.212015 0.250000 0.004654 N\n0.712015 0.250000 0.495346 N\n0.787985 0.750000 0.995346 N\n0.287985 0.750000 0.504654 N\n0.420466 0.250000 0.109130 N\n0.920466 0.250000 0.390870 N\n0.579534 0.750000 0.890870 N\n0.079534 0.750000 0.609130 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Co",
"C",
"N"
],
"chemical_system": "C-Co-N",
"density": 6.583445295788314,
"density_atomic": 0.11746307388474024,
"volume": 306.4792943808429,
"volume_molar": 5.12683736329698,
"formula_full": "Co16 C4 N16",
"formula_reduced": "Co4CN4",
"formula_anonymous": "AB4C4",
"energy": -277.17660032000003,
"energy_per_atom": -7.6993500088888895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.40060032,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1977392,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.924000Z",
"spacegroup": 62
}
]
}