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=11555",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=11553",
"results": [
{
"id": "mp-1179472",
"created_at": "2022-09-04T14:41:12.715563Z",
"structure_string": "Th4 N16 O64\n1.0\n17.376680 0.000000 0.000000\n0.000000 8.023079 0.000000\n0.000000 6.407085 10.633304\nTh N O\n4 16 64\ndirect\n0.623076 0.048846 0.262849 Th\n0.876924 0.048846 0.762849 Th\n0.376924 0.951154 0.737151 Th\n0.123076 0.951154 0.237151 Th\n0.724156 0.344528 0.254234 N\n0.775844 0.344528 0.754234 N\n0.275844 0.655472 0.745766 N\n0.224156 0.655472 0.245766 N\n0.517664 0.359253 0.221139 N\n0.982336 0.359253 0.721139 N\n0.482336 0.640747 0.778861 N\n0.017664 0.640747 0.278861 N\n0.474011 0.875261 0.260377 N\n0.025989 0.875261 0.760377 N\n0.525989 0.124739 0.739623 N\n0.974011 0.124739 0.239623 N\n0.774612 0.854791 0.307457 N\n0.725388 0.854791 0.807457 N\n0.225388 0.145209 0.692543 N\n0.274612 0.145209 0.192543 N\n0.619721 0.870607 0.046492 O\n0.880279 0.870607 0.546492 O\n0.380279 0.129393 0.953508 O\n0.119721 0.129393 0.453508 O\n0.626744 0.656135 0.538481 O\n0.873256 0.656135 0.038481 O\n0.373256 0.343865 0.461519 O\n0.126744 0.343865 0.961519 O\n0.641154 0.549442 0.496792 O\n0.858846 0.549442 0.996792 O\n0.358846 0.450558 0.503208 O\n0.141154 0.450558 0.003208 O\n0.630877 0.040532 0.017371 O\n0.869123 0.040532 0.517371 O\n0.369123 0.959468 0.982629 O\n0.130877 0.959468 0.482629 O\n0.725467 0.298870 0.167770 O\n0.774533 0.298870 0.667770 O\n0.274533 0.701130 0.832230 O\n0.225467 0.701130 0.332230 O\n0.674020 0.245718 0.344045 O\n0.825980 0.245718 0.844045 O\n0.325980 0.754282 0.655955 O\n0.174020 0.754282 0.155955 O\n0.765088 0.467963 0.252578 O\n0.734912 0.467963 0.752578 O\n0.234912 0.532037 0.747422 O\n0.265088 0.532037 0.247422 O\n0.566553 0.373009 0.136781 O\n0.933447 0.373009 0.636781 O\n0.433447 0.626991 0.863219 O\n0.066553 0.626991 0.363219 O\n0.515722 0.188266 0.323454 O\n0.984278 0.188266 0.823454 O\n0.484278 0.811734 0.676546 O\n0.015722 0.811734 0.176546 O\n0.478572 0.495073 0.205370 O\n0.021428 0.495073 0.705370 O\n0.521428 0.504927 0.794630 O\n0.978572 0.504927 0.294630 O\n0.503250 0.021170 0.159475 O\n0.996750 0.021170 0.659475 O\n0.496750 0.978830 0.840525 O\n0.003250 0.978830 0.340525 O\n0.520229 0.800671 0.357604 O\n0.979771 0.800671 0.857604 O\n0.479771 0.199329 0.642396 O\n0.020229 0.199329 0.142396 O\n0.409716 0.813108 0.265223 O\n0.090284 0.813108 0.765223 O\n0.590284 0.186892 0.734777 O\n0.909716 0.186892 0.234777 O\n0.728357 0.891231 0.214052 O\n0.771643 0.891231 0.714052 O\n0.271643 0.108769 0.785948 O\n0.228357 0.108769 0.285948 O\n0.745914 0.902725 0.384287 O\n0.754086 0.902725 0.884287 O\n0.254086 0.097275 0.615713 O\n0.245914 0.097275 0.115713 O\n0.837807 0.784215 0.319541 O\n0.662193 0.784215 0.819541 O\n0.162193 0.215785 0.680459 O\n0.337807 0.215785 0.180459 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Th",
"N",
"O"
],
"chemical_system": "N-O-Th",
"density": 2.4376761036488634,
"density_atomic": 0.05666347223611681,
"volume": 1482.4365095377816,
"volume_molar": 10.627906343094766,
"formula_full": "Th4 N16 O64",
"formula_reduced": "Th(NO4)4",
"formula_anonymous": "AB4C16",
"energy": -538.91863355,
"energy_per_atom": -6.415698018452381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.61463355,
"band_gap": 0.0496999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.013527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.096000Z",
"spacegroup": 14
},
{
"id": "mp-555121",
"created_at": "2022-09-04T14:41:12.522855Z",
"structure_string": "Mg4 As8 S8 O16 F48\n1.0\n10.688228 0.000000 0.000000\n0.000000 10.383970 0.000000\n0.000000 10.119218 12.623513\nMg As S O F\n4 8 8 16 48\ndirect\n0.769988 0.497748 0.746114 Mg\n0.269988 0.502252 0.753886 Mg\n0.230012 0.502252 0.253886 Mg\n0.730012 0.497748 0.246114 Mg\n0.487143 0.682292 0.309108 As\n0.512857 0.317708 0.690892 As\n0.475433 0.229046 0.257653 As\n0.975433 0.770954 0.242347 As\n0.012857 0.682292 0.809108 As\n0.987143 0.317708 0.190892 As\n0.524567 0.770954 0.742347 As\n0.024567 0.229046 0.757653 As\n0.227439 0.174839 0.524104 S\n0.190728 0.775664 0.490790 S\n0.309272 0.775664 0.990790 S\n0.809272 0.224336 0.509210 S\n0.272561 0.174839 0.024104 S\n0.772561 0.825161 0.475896 S\n0.727439 0.825161 0.975896 S\n0.690728 0.224336 0.009210 S\n0.770246 0.658766 0.577831 O\n0.270246 0.341234 0.922169 O\n0.442132 0.770376 0.007600 O\n0.231747 0.668194 0.085668 O\n0.226252 0.039325 0.520919 O\n0.229754 0.341234 0.422169 O\n0.726252 0.960675 0.979081 O\n0.773748 0.960675 0.479081 O\n0.731747 0.331806 0.414332 O\n0.273748 0.039325 0.020919 O\n0.942132 0.229624 0.492400 O\n0.268253 0.668194 0.585668 O\n0.557868 0.229624 0.992400 O\n0.057868 0.770376 0.507600 O\n0.729754 0.658766 0.077831 O\n0.768253 0.331806 0.914332 O\n0.511223 0.876371 0.606462 F\n0.489376 0.888162 0.194856 F\n0.373390 0.720094 0.368921 F\n0.861762 0.350532 0.254774 F\n0.016159 0.469474 0.911830 F\n0.010624 0.888162 0.694856 F\n0.407945 0.889503 0.741395 F\n0.402885 0.359075 0.760102 F\n0.863055 0.632937 0.245590 F\n0.613712 0.710162 0.364437 F\n0.638238 0.350532 0.754774 F\n0.988777 0.876371 0.106462 F\n0.483841 0.469474 0.411830 F\n0.886288 0.710162 0.864437 F\n0.352469 0.104137 0.274846 F\n0.592055 0.110497 0.258605 F\n0.462257 0.358411 0.119597 F\n0.096201 0.628340 0.260928 F\n0.989376 0.111838 0.305144 F\n0.516159 0.530526 0.588170 F\n0.873390 0.279906 0.131079 F\n0.136945 0.367063 0.754410 F\n0.097115 0.359075 0.260102 F\n0.597115 0.640925 0.239898 F\n0.903799 0.371660 0.739072 F\n0.361762 0.649468 0.245226 F\n0.647531 0.895863 0.725154 F\n0.537743 0.641589 0.880403 F\n0.852469 0.895863 0.225154 F\n0.902885 0.640925 0.739898 F\n0.037743 0.358411 0.619597 F\n0.596201 0.371660 0.239072 F\n0.983841 0.530526 0.088170 F\n0.126610 0.720094 0.868921 F\n0.147531 0.104137 0.774846 F\n0.636945 0.632937 0.745590 F\n0.011223 0.123629 0.893538 F\n0.403799 0.628340 0.760928 F\n0.488777 0.123629 0.393538 F\n0.907945 0.110497 0.758605 F\n0.386288 0.289838 0.635563 F\n0.113712 0.289838 0.135563 F\n0.510624 0.111838 0.805144 F\n0.138238 0.649468 0.745226 F\n0.363055 0.367063 0.254410 F\n0.092055 0.889503 0.241395 F\n0.962257 0.641589 0.380403 F\n0.626610 0.279906 0.631079 F\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Mg",
"As",
"S",
"O",
"F"
],
"chemical_system": "As-F-Mg-O-S",
"density": 2.5138874920120866,
"density_atomic": 0.05995562300452462,
"volume": 1401.0362296403932,
"volume_molar": 10.044330219945394,
"formula_full": "Mg4 As8 S8 O16 F48",
"formula_reduced": "MgAs2S2(OF3)4",
"formula_anonymous": "AB2C2D4E12",
"energy": -447.69910875,
"energy_per_atom": -5.329751294642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -414.53110875,
"band_gap": 4.283,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001906,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.996000Z",
"spacegroup": 14
},
{
"id": "mp-758897",
"created_at": "2022-09-04T14:41:00.556784Z",
"structure_string": "Li12 Cu12 P12 O48\n1.0\n7.577950 0.000000 0.000000\n0.000000 8.576758 0.000000\n0.000000 8.373551 15.123818\nLi Cu P O\n12 12 12 48\ndirect\n0.975557 0.289942 0.932627 Li\n0.029482 0.644364 0.588250 Li\n0.905708 0.003588 0.246422 Li\n0.405708 0.996412 0.253578 Li\n0.529482 0.355636 0.911750 Li\n0.475557 0.710058 0.567373 Li\n0.524443 0.289942 0.432627 Li\n0.470518 0.644364 0.088250 Li\n0.594292 0.003588 0.746422 Li\n0.094292 0.996412 0.753578 Li\n0.970518 0.355636 0.411750 Li\n0.024443 0.710058 0.067373 Li\n0.672870 0.653163 0.405664 Cu\n0.818070 0.320546 0.759611 Cu\n0.676784 0.015372 0.079681 Cu\n0.176784 0.984628 0.420319 Cu\n0.318070 0.679454 0.740389 Cu\n0.172870 0.346837 0.094336 Cu\n0.827130 0.653163 0.905664 Cu\n0.681930 0.320546 0.259611 Cu\n0.823216 0.015372 0.579681 Cu\n0.323216 0.984628 0.920319 Cu\n0.181930 0.679454 0.240389 Cu\n0.327130 0.346837 0.594336 Cu\n0.268057 0.644282 0.409875 P\n0.223478 0.311580 0.770064 P\n0.271901 0.031516 0.075844 P\n0.771901 0.968484 0.424156 P\n0.723478 0.688420 0.729936 P\n0.768057 0.355718 0.090125 P\n0.231943 0.644282 0.909875 P\n0.276522 0.311580 0.270064 P\n0.228099 0.031516 0.575844 P\n0.728099 0.968484 0.924156 P\n0.776522 0.688420 0.229936 P\n0.731943 0.355718 0.590125 P\n0.559334 0.437945 0.604686 O\n0.882599 0.414845 0.630950 O\n0.766514 0.103429 0.958382 O\n0.047025 0.261814 0.823257 O\n0.371875 0.246783 0.840576 O\n0.766741 0.789214 0.284502 O\n0.235173 0.579364 0.509746 O\n0.286331 0.923455 0.178025 O\n0.447562 0.135283 0.037206 O\n0.232379 0.513272 0.702631 O\n0.282811 0.850484 0.362687 O\n0.126072 0.175431 0.045440 O\n0.626072 0.824569 0.454560 O\n0.782811 0.149516 0.137313 O\n0.732379 0.486728 0.797369 O\n0.947562 0.864717 0.462794 O\n0.786331 0.076545 0.321975 O\n0.735173 0.420636 0.990254 O\n0.871875 0.753217 0.659424 O\n0.266741 0.210786 0.215498 O\n0.547025 0.738186 0.676743 O\n0.266514 0.896571 0.541618 O\n0.382599 0.585155 0.869050 O\n0.059334 0.562055 0.895314 O\n0.940666 0.437945 0.104686 O\n0.617401 0.414845 0.130950 O\n0.733486 0.103429 0.458382 O\n0.452975 0.261814 0.323257 O\n0.733259 0.789214 0.784502 O\n0.128125 0.246783 0.340576 O\n0.264827 0.579364 0.009746 O\n0.213669 0.923455 0.678025 O\n0.052438 0.135283 0.537206 O\n0.267621 0.513272 0.202631 O\n0.217189 0.850484 0.862687 O\n0.373928 0.175431 0.545440 O\n0.873928 0.824569 0.954560 O\n0.717189 0.149516 0.637313 O\n0.767621 0.486728 0.297369 O\n0.552438 0.864717 0.962794 O\n0.713669 0.076545 0.821975 O\n0.764827 0.420636 0.490254 O\n0.233259 0.210786 0.715498 O\n0.628125 0.753217 0.159424 O\n0.952975 0.738186 0.176743 O\n0.233486 0.896571 0.041618 O\n0.117401 0.585155 0.369050 O\n0.440666 0.562055 0.395314 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.3541519253765832,
"density_atomic": 0.0854560769942606,
"volume": 982.9611065066983,
"volume_molar": 7.047059696415107,
"formula_full": "Li12 Cu12 P12 O48",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -554.53455817,
"energy_per_atom": -6.60160188297619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.55855817,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.5231837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.190000Z",
"spacegroup": 14
},
{
"id": "mp-757818",
"created_at": "2022-09-04T14:42:44.302614Z",
"structure_string": "Li12 Mn12 P12 O48\n1.0\n7.492971 0.000000 0.000000\n0.000000 8.885109 0.000000\n0.000000 8.632106 15.395726\nLi Mn P O\n12 12 12 48\ndirect\n0.981610 0.294949 0.928949 Li\n0.019166 0.643922 0.586568 Li\n0.004987 0.001844 0.237777 Li\n0.504987 0.998156 0.262223 Li\n0.519166 0.356078 0.913432 Li\n0.481610 0.705051 0.571051 Li\n0.518390 0.294949 0.428949 Li\n0.480834 0.643922 0.086568 Li\n0.495013 0.001844 0.737777 Li\n0.995013 0.998156 0.762223 Li\n0.980834 0.356078 0.413432 Li\n0.018390 0.705051 0.071051 Li\n0.690840 0.651417 0.408895 Mn\n0.803575 0.318124 0.762810 Mn\n0.685867 0.013985 0.082315 Mn\n0.185867 0.986015 0.417685 Mn\n0.303575 0.681876 0.737190 Mn\n0.190840 0.348583 0.091105 Mn\n0.809160 0.651417 0.908895 Mn\n0.696425 0.318124 0.262810 Mn\n0.814133 0.013985 0.582315 Mn\n0.314133 0.986015 0.917685 Mn\n0.196425 0.681876 0.237190 Mn\n0.309160 0.348583 0.591105 Mn\n0.260003 0.648973 0.408010 P\n0.228794 0.310764 0.769889 P\n0.257051 0.037402 0.074035 P\n0.757051 0.962598 0.425965 P\n0.728794 0.689236 0.730111 P\n0.760003 0.351027 0.091990 P\n0.239997 0.648973 0.908010 P\n0.271206 0.310764 0.269889 P\n0.242949 0.037402 0.574035 P\n0.742949 0.962598 0.925965 P\n0.771206 0.689236 0.230111 P\n0.739997 0.351027 0.591990 P\n0.436892 0.566243 0.399078 O\n0.888522 0.411025 0.633388 O\n0.385324 0.254041 0.836537 O\n0.217228 0.591967 0.504309 O\n0.783954 0.093382 0.958318 O\n0.763071 0.796594 0.278615 O\n0.260127 0.941308 0.175134 O\n0.054287 0.264799 0.824805 O\n0.438814 0.129279 0.037330 O\n0.232054 0.504804 0.700552 O\n0.114172 0.183375 0.041721 O\n0.275112 0.849762 0.356000 O\n0.775112 0.150238 0.144000 O\n0.614172 0.816625 0.458279 O\n0.732054 0.495196 0.799448 O\n0.938814 0.870721 0.462670 O\n0.554287 0.735201 0.675195 O\n0.760127 0.058692 0.324866 O\n0.263071 0.203406 0.221385 O\n0.283954 0.906618 0.541682 O\n0.717228 0.408033 0.995691 O\n0.885324 0.745959 0.663463 O\n0.388522 0.588975 0.866612 O\n0.936892 0.433757 0.100922 O\n0.063108 0.566243 0.899078 O\n0.611478 0.411025 0.133388 O\n0.114676 0.254041 0.336537 O\n0.282772 0.591967 0.004309 O\n0.716046 0.093382 0.458318 O\n0.736929 0.796594 0.778615 O\n0.239873 0.941308 0.675134 O\n0.445713 0.264799 0.324805 O\n0.061186 0.129279 0.537330 O\n0.267946 0.504804 0.200552 O\n0.385828 0.183375 0.541721 O\n0.224888 0.849762 0.856000 O\n0.724888 0.150238 0.644000 O\n0.767946 0.495196 0.299448 O\n0.885828 0.816625 0.958279 O\n0.561186 0.870721 0.962670 O\n0.945713 0.735201 0.175195 O\n0.739873 0.058692 0.824866 O\n0.236929 0.203406 0.721385 O\n0.216046 0.906618 0.041682 O\n0.782772 0.408033 0.495691 O\n0.614676 0.745959 0.163463 O\n0.111478 0.588975 0.366612 O\n0.563108 0.433757 0.600922 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0492919584464433,
"density_atomic": 0.08195251784659094,
"volume": 1024.9837614170904,
"volume_molar": 7.348329152342829,
"formula_full": "Li12 Mn12 P12 O48",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -648.9352023199999,
"energy_per_atom": -7.7254190752380945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -595.94320232,
"band_gap": 3.608800000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.595000Z",
"spacegroup": 14
},
{
"id": "mp-1200522",
"created_at": "2022-09-04T14:42:48.517086Z",
"structure_string": "Na8 La4 H8 C20 O44\n1.0\n11.821485 0.000000 0.000000\n0.000000 7.910069 0.000000\n0.000000 5.613846 11.909788\nNa La H C O\n8 4 8 20 44\ndirect\n0.793446 0.783395 0.574706 Na\n0.706554 0.783395 0.074706 Na\n0.206554 0.216605 0.425294 Na\n0.293446 0.216605 0.925294 Na\n0.188643 0.220829 0.166371 Na\n0.311357 0.220829 0.666371 Na\n0.811357 0.779171 0.833629 Na\n0.688643 0.779171 0.333629 Na\n0.814561 0.295939 0.825898 La\n0.685439 0.295939 0.325898 La\n0.185439 0.704061 0.174102 La\n0.314561 0.704061 0.674102 La\n0.933854 0.799661 0.370987 H\n0.566146 0.799661 0.870987 H\n0.066146 0.200339 0.629013 H\n0.433854 0.200339 0.129013 H\n0.900864 0.995721 0.362184 H\n0.599136 0.995721 0.862184 H\n0.099136 0.004279 0.637816 H\n0.400864 0.004279 0.137816 H\n0.026109 0.082418 0.010041 C\n0.473891 0.082418 0.510041 C\n0.973891 0.917582 0.989959 C\n0.526109 0.917582 0.489959 C\n0.078374 0.413335 0.738906 C\n0.421626 0.413335 0.238906 C\n0.921626 0.586665 0.261094 C\n0.578374 0.586665 0.761094 C\n0.031283 0.605539 0.727232 C\n0.468717 0.605539 0.227232 C\n0.968717 0.394461 0.272768 C\n0.531283 0.394461 0.772768 C\n0.757883 0.388177 0.551140 C\n0.742117 0.388177 0.051140 C\n0.242117 0.611823 0.448860 C\n0.257883 0.611823 0.948860 C\n0.778513 0.174620 0.601533 C\n0.721487 0.174620 0.101533 C\n0.221487 0.825380 0.398467 C\n0.278513 0.825380 0.898467 C\n0.977141 0.238227 0.966292 O\n0.522859 0.238227 0.466292 O\n0.022859 0.761773 0.033708 O\n0.477141 0.761773 0.533708 O\n0.116004 0.046564 0.069484 O\n0.383996 0.046564 0.569484 O\n0.883996 0.953436 0.930516 O\n0.616004 0.953436 0.430516 O\n0.006507 0.297544 0.734287 O\n0.493493 0.297544 0.234287 O\n0.993493 0.702456 0.265713 O\n0.506507 0.702456 0.765713 O\n0.184259 0.389093 0.749517 O\n0.315741 0.389093 0.249517 O\n0.815741 0.610907 0.250483 O\n0.684259 0.610907 0.750483 O\n0.926140 0.613395 0.745546 O\n0.573860 0.613395 0.245546 O\n0.073860 0.386605 0.254454 O\n0.426140 0.386605 0.754454 O\n0.100635 0.739952 0.698225 O\n0.399365 0.739952 0.198225 O\n0.899365 0.260048 0.301775 O\n0.600635 0.260048 0.801775 O\n0.782409 0.470157 0.612470 O\n0.717591 0.470157 0.112470 O\n0.217591 0.529843 0.387530 O\n0.282409 0.529843 0.887530 O\n0.719556 0.465676 0.452367 O\n0.780444 0.465676 0.952367 O\n0.280444 0.534324 0.547633 O\n0.219556 0.534324 0.047633 O\n0.796709 0.093163 0.706442 O\n0.703291 0.093163 0.206442 O\n0.203291 0.906837 0.293558 O\n0.296709 0.906837 0.793558 O\n0.776302 0.099951 0.533471 O\n0.723698 0.099951 0.033471 O\n0.223698 0.900049 0.466529 O\n0.276302 0.900049 0.966529 O\n0.883928 0.861595 0.404132 O\n0.616072 0.861595 0.904132 O\n0.116072 0.138405 0.595868 O\n0.383928 0.138405 0.095868 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Na",
"La",
"H",
"C",
"O"
],
"chemical_system": "C-H-La-Na-O",
"density": 2.5225484073602233,
"density_atomic": 0.07542632494667068,
"volume": 1113.6695319491073,
"volume_molar": 7.984136525620048,
"formula_full": "Na8 La4 H8 C20 O44",
"formula_reduced": "Na2LaH2C5O11",
"formula_anonymous": "AB2C2D5E11",
"energy": -627.54575904,
"energy_per_atom": -7.470782845714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -595.88575904,
"band_gap": 3.4055000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.188000Z",
"spacegroup": 14
},
{
"id": "mp-764481",
"created_at": "2022-09-04T14:42:44.788288Z",
"structure_string": "Li4 Mn4 V4 P16 O56\n1.0\n8.150588 0.000000 0.000000\n-0.078710 9.975182 0.000000\n-0.407494 -4.463518 12.907531\nLi Mn V P O\n4 4 4 16 56\ndirect\n0.136562 0.871412 0.456971 Li\n0.136557 0.121894 0.206818 Li\n0.642120 0.879471 0.791835 Li\n0.137133 0.372294 0.956386 Li\n0.992492 0.670748 0.061744 Mn\n0.993371 0.421486 0.313583 Mn\n0.007146 0.912748 0.808250 Mn\n0.993721 0.172166 0.562970 Mn\n0.505250 0.838490 0.441159 V\n0.504945 0.089736 0.193348 V\n0.495422 0.582552 0.690350 V\n0.505691 0.340354 0.941607 V\n0.219429 0.900093 0.009595 P\n0.712651 0.846066 0.238902 P\n0.823858 0.388290 0.090940 P\n0.217901 0.649862 0.258577 P\n0.321175 0.356864 0.158427 P\n0.822399 0.887384 0.589852 P\n0.711400 0.595560 0.490411 P\n0.318226 0.858398 0.657961 P\n0.823659 0.138398 0.340891 P\n0.217655 0.400870 0.509467 P\n0.320635 0.107057 0.409018 P\n0.824835 0.640762 0.840737 P\n0.712976 0.346946 0.739112 P\n0.321792 0.606521 0.908125 P\n0.218755 0.149818 0.759033 P\n0.710649 0.098268 0.991051 P\n0.066754 0.858740 0.056572 O\n0.560249 0.903139 0.196017 O\n0.850151 0.973358 0.275285 O\n0.797906 0.724139 0.165558 O\n0.173741 0.692713 0.163588 O\n0.961964 0.462369 0.053419 O\n0.652749 0.424983 0.057919 O\n0.328708 0.349756 0.043675 O\n0.663806 0.816223 0.338450 O\n0.312843 0.770836 0.340727 O\n0.850597 0.222086 0.024904 O\n0.347227 0.522144 0.226432 O\n0.066574 0.608324 0.306822 O\n0.827341 0.405417 0.205499 O\n0.961543 0.963762 0.555718 O\n0.651563 0.925976 0.557814 O\n0.155705 0.306946 0.182874 O\n0.465177 0.280682 0.190227 O\n0.329691 0.849612 0.543058 O\n0.560534 0.653125 0.446227 O\n0.665819 0.066317 0.089751 O\n0.849452 0.722991 0.525767 O\n0.314024 0.020637 0.092050 O\n0.796881 0.473782 0.417091 O\n0.822568 0.904795 0.705599 O\n0.173158 0.443647 0.414170 O\n0.961630 0.213239 0.303700 O\n0.152150 0.813042 0.680427 O\n0.652331 0.175975 0.308355 O\n0.463498 0.786605 0.694409 O\n0.328112 0.099866 0.293958 O\n0.658860 0.568036 0.590245 O\n0.319693 0.520448 0.586362 O\n0.787664 0.974301 0.911924 O\n0.346621 0.271511 0.476063 O\n0.179219 0.945678 0.915427 O\n0.066987 0.355767 0.555317 O\n0.826849 0.155758 0.455624 O\n0.962281 0.720362 0.809008 O\n0.654964 0.681180 0.805720 O\n0.155317 0.055986 0.432802 O\n0.464767 0.030319 0.440325 O\n0.337630 0.599377 0.794227 O\n0.559074 0.398250 0.694214 O\n0.847889 0.475611 0.775416 O\n0.347686 0.771979 0.976143 O\n0.799667 0.224258 0.667171 O\n0.824874 0.654413 0.955190 O\n0.173888 0.192381 0.664156 O\n0.156182 0.557062 0.932057 O\n0.465185 0.531538 0.942126 O\n0.662773 0.316103 0.838661 O\n0.310766 0.271772 0.841838 O\n0.351126 0.024628 0.726620 O\n0.068220 0.103235 0.805916 O\n0.558452 0.151704 0.945634 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.915957137950357,
"density_atomic": 0.08004354973454417,
"volume": 1049.428720722369,
"volume_molar": 7.5235803259248035,
"formula_full": "Li4 Mn4 V4 P16 O56",
"formula_reduced": "LiMnV(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -661.95968431,
"energy_per_atom": -7.880472432261904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -610.01568431,
"band_gap": 1.2397,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.008000Z",
"spacegroup": 1
},
{
"id": "mp-654900",
"created_at": "2022-09-04T14:42:49.636872Z",
"structure_string": "Cu4 H36 C16 N4 O24\n1.0\n7.399085 0.000000 0.000000\n0.000000 9.623263 0.000000\n0.000000 0.000000 14.723649\nCu H C N O\n4 36 16 4 24\ndirect\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.350327 0.568814 0.250000 H\n0.149673 0.068814 0.250000 H\n0.764839 0.247489 0.450973 H\n0.420174 0.162495 0.379699 H\n0.107584 0.167831 0.750000 H\n0.510728 0.836664 0.160499 H\n0.235161 0.752511 0.549027 H\n0.649673 0.431186 0.750000 H\n0.920174 0.337505 0.620301 H\n0.392416 0.667831 0.750000 H\n0.304214 0.392874 0.250000 H\n0.892416 0.832169 0.250000 H\n0.695786 0.607126 0.750000 H\n0.264839 0.252511 0.549027 H\n0.489272 0.163336 0.839501 H\n0.079826 0.662495 0.379699 H\n0.579826 0.837505 0.620301 H\n0.264839 0.252511 0.950973 H\n0.920174 0.337505 0.879699 H\n0.735161 0.747489 0.049027 H\n0.195786 0.892874 0.250000 H\n0.235161 0.752511 0.950973 H\n0.510728 0.836664 0.339501 H\n0.989272 0.336664 0.160499 H\n0.850327 0.931186 0.750000 H\n0.735161 0.747489 0.450973 H\n0.989272 0.336664 0.339501 H\n0.420174 0.162495 0.120301 H\n0.607584 0.332169 0.250000 H\n0.010728 0.663336 0.839501 H\n0.079826 0.662495 0.120301 H\n0.489272 0.163336 0.660499 H\n0.579826 0.837505 0.879699 H\n0.764839 0.247489 0.049027 H\n0.804214 0.107126 0.750000 H\n0.010728 0.663336 0.660499 H\n0.323067 0.157997 0.436003 C\n0.176933 0.657997 0.436003 C\n0.323067 0.157997 0.063997 C\n0.291087 0.925164 0.750000 C\n0.823067 0.342003 0.563997 C\n0.676933 0.842003 0.936003 C\n0.075020 0.055554 0.750000 C\n0.424980 0.555554 0.750000 C\n0.791087 0.574836 0.250000 C\n0.708913 0.074836 0.250000 C\n0.176933 0.657997 0.063997 C\n0.676933 0.842003 0.563997 C\n0.208913 0.425164 0.750000 C\n0.924980 0.944446 0.250000 C\n0.823067 0.342003 0.936003 C\n0.575020 0.444446 0.250000 C\n0.397103 0.469927 0.250000 N\n0.602897 0.530073 0.750000 N\n0.102897 0.969927 0.250000 N\n0.897103 0.030073 0.750000 N\n0.188929 0.979548 0.680964 O\n0.688929 0.520452 0.180964 O\n0.311071 0.479548 0.819036 O\n0.811071 0.020452 0.319036 O\n0.150555 0.760890 0.001955 O\n0.204624 0.064432 0.058535 O\n0.295376 0.564432 0.058535 O\n0.688929 0.520452 0.319036 O\n0.795376 0.935568 0.941465 O\n0.849445 0.239110 0.501955 O\n0.650555 0.739110 0.998045 O\n0.704624 0.435568 0.558535 O\n0.811071 0.020452 0.180964 O\n0.650555 0.739110 0.501955 O\n0.849445 0.239110 0.998045 O\n0.795376 0.935568 0.558535 O\n0.204624 0.064432 0.441465 O\n0.704624 0.435568 0.941465 O\n0.295376 0.564432 0.441465 O\n0.150555 0.760890 0.498045 O\n0.311071 0.479548 0.680964 O\n0.349445 0.260890 0.498045 O\n0.349445 0.260890 0.001955 O\n0.188929 0.979548 0.819036 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O",
"density": 1.4614093296455501,
"density_atomic": 0.0801241543420795,
"volume": 1048.372999250302,
"volume_molar": 7.516011631510349,
"formula_full": "Cu4 H36 C16 N4 O24",
"formula_reduced": "CuH9C4NO6",
"formula_anonymous": "ABC4D6E9",
"energy": -469.32332929,
"energy_per_atom": -5.587182491547619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.39132929,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.524000Z",
"spacegroup": 62
},
{
"id": "mp-735566",
"created_at": "2022-09-04T14:42:25.125658Z",
"structure_string": "K4 Fe8 P8 H20 O44\n1.0\n9.800687 0.000000 0.000000\n0.000000 9.866073 0.000000\n0.000000 7.652525 9.636161\nK Fe P H O\n4 8 8 20 44\ndirect\n0.696029 0.381299 0.601709 K\n0.803971 0.381299 0.101709 K\n0.303971 0.618701 0.398291 K\n0.196029 0.618701 0.898291 K\n0.053713 0.977764 0.128854 Fe\n0.446287 0.977764 0.628854 Fe\n0.946287 0.022236 0.871146 Fe\n0.553713 0.022236 0.371146 Fe\n0.726072 0.709146 0.192453 Fe\n0.773928 0.709146 0.692453 Fe\n0.273928 0.290854 0.807547 Fe\n0.226072 0.290854 0.307547 Fe\n0.527702 0.352747 0.354993 P\n0.972298 0.352747 0.854993 P\n0.472298 0.647253 0.645007 P\n0.027702 0.647253 0.145007 P\n0.677170 0.839457 0.871242 P\n0.822830 0.839457 0.371242 P\n0.322830 0.160543 0.128758 P\n0.177170 0.160543 0.628758 P\n0.798779 0.042357 0.033095 H\n0.701221 0.042357 0.533095 H\n0.201221 0.957643 0.966905 H\n0.298779 0.957643 0.466905 H\n0.472016 0.852935 0.103963 H\n0.027984 0.852935 0.603963 H\n0.527984 0.147065 0.896037 H\n0.972016 0.147065 0.396037 H\n0.521412 0.932756 0.180173 H\n0.978588 0.932756 0.680173 H\n0.478588 0.067244 0.819827 H\n0.021412 0.067244 0.319827 H\n0.586727 0.197120 0.040919 H\n0.913273 0.197120 0.540919 H\n0.413273 0.802880 0.959081 H\n0.086727 0.802880 0.459081 H\n0.639871 0.345733 0.888763 H\n0.860129 0.345733 0.388763 H\n0.360129 0.654267 0.111237 H\n0.139871 0.654267 0.611237 H\n0.592742 0.262603 0.299585 O\n0.907258 0.262603 0.799585 O\n0.407258 0.737397 0.700415 O\n0.092742 0.737397 0.200415 O\n0.621433 0.495173 0.329211 O\n0.878567 0.495173 0.829211 O\n0.378567 0.504827 0.670789 O\n0.121433 0.504827 0.170789 O\n0.505777 0.221573 0.515016 O\n0.994223 0.221573 0.015016 O\n0.494223 0.778427 0.484984 O\n0.005777 0.778427 0.984984 O\n0.887735 0.564927 0.218416 O\n0.612265 0.564927 0.718416 O\n0.112265 0.435073 0.781584 O\n0.387735 0.435073 0.281584 O\n0.729658 0.715099 0.844820 O\n0.770342 0.715099 0.344820 O\n0.270342 0.284901 0.155180 O\n0.229658 0.284901 0.655180 O\n0.531022 0.908642 0.807384 O\n0.968978 0.908642 0.307384 O\n0.468978 0.091358 0.192616 O\n0.031022 0.091358 0.692616 O\n0.770669 0.999524 0.805509 O\n0.729331 0.999524 0.305509 O\n0.229331 0.000476 0.194491 O\n0.270669 0.000476 0.694491 O\n0.663643 0.735480 0.029407 O\n0.836357 0.735480 0.529407 O\n0.336357 0.264520 0.970593 O\n0.163643 0.264520 0.470593 O\n0.856387 0.942639 0.062152 O\n0.643613 0.942639 0.562152 O\n0.143613 0.057361 0.937848 O\n0.356387 0.057361 0.437848 O\n0.544609 0.850893 0.160875 O\n0.955391 0.850893 0.660875 O\n0.455391 0.149107 0.839125 O\n0.044609 0.149107 0.339125 O\n0.651859 0.222159 0.969237 O\n0.848141 0.222159 0.469237 O\n0.348141 0.777841 0.030763 O\n0.151859 0.777841 0.530763 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"K",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-K-O-P",
"density": 2.807020834365457,
"density_atomic": 0.0901517983474762,
"volume": 931.7617789080031,
"volume_molar": 6.680000699252373,
"formula_full": "K4 Fe8 P8 H20 O44",
"formula_reduced": "KFe2P2H5O11",
"formula_anonymous": "AB2C2D5E11",
"energy": -568.58051072,
"energy_per_atom": -6.768815603809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.30451072,
"band_gap": 2.4267,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.008117,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.590000Z",
"spacegroup": 14
},
{
"id": "mp-757541",
"created_at": "2022-09-04T14:42:25.665758Z",
"structure_string": "Li12 Si12 Bi12 O48\n1.0\n5.966679 0.000000 0.000000\n0.000000 8.948948 0.000000\n0.000000 0.000000 21.120764\nLi Si Bi O\n12 12 12 48\ndirect\n0.918475 0.239002 0.994621 Li\n0.418475 0.760998 0.005379 Li\n0.608620 0.745169 0.169907 Li\n0.929863 0.258610 0.162129 Li\n0.429863 0.758610 0.337871 Li\n0.108620 0.245169 0.330093 Li\n0.918475 0.260998 0.494621 Li\n0.418475 0.739002 0.505379 Li\n0.608620 0.754831 0.669907 Li\n0.929863 0.241390 0.662129 Li\n0.429863 0.741390 0.837871 Li\n0.108620 0.254831 0.830093 Li\n0.976907 0.940576 0.079056 Si\n0.540927 0.444753 0.086717 Si\n0.009267 0.553144 0.248335 Si\n0.509267 0.053144 0.251665 Si\n0.040927 0.944753 0.413283 Si\n0.476907 0.440576 0.420944 Si\n0.976907 0.559424 0.579056 Si\n0.540927 0.055247 0.586717 Si\n0.009267 0.946856 0.748335 Si\n0.509267 0.446856 0.751665 Si\n0.040927 0.555247 0.913283 Si\n0.476907 0.059424 0.920944 Si\n0.057256 0.514840 0.076870 Bi\n0.447047 0.022419 0.093604 Bi\n0.028733 0.981105 0.241335 Bi\n0.528733 0.481105 0.258665 Bi\n0.947047 0.522419 0.406396 Bi\n0.557256 0.014840 0.423130 Bi\n0.057256 0.985160 0.576870 Bi\n0.447047 0.477581 0.593604 Bi\n0.028733 0.518895 0.741335 Bi\n0.528733 0.018895 0.758665 Bi\n0.947047 0.977581 0.906396 Bi\n0.557256 0.485160 0.923130 Bi\n0.458881 0.967496 0.987280 O\n0.958881 0.032504 0.012720 O\n0.529271 0.565299 0.027709 O\n0.775901 0.344579 0.081164 O\n0.314421 0.337986 0.080337 O\n0.204659 0.830932 0.078217 O\n0.743902 0.855151 0.098332 O\n0.047329 0.064797 0.134759 O\n0.529840 0.539559 0.152665 O\n0.037396 0.459999 0.182578 O\n0.442764 0.927530 0.196906 O\n0.284376 0.164489 0.253294 O\n0.740166 0.144220 0.231379 O\n0.784376 0.664489 0.246706 O\n0.240166 0.644220 0.268621 O\n0.942764 0.427530 0.303094 O\n0.537396 0.959999 0.317422 O\n0.029840 0.039559 0.347335 O\n0.547329 0.564797 0.365241 O\n0.243902 0.355151 0.401668 O\n0.704659 0.330932 0.421783 O\n0.814421 0.837986 0.419663 O\n0.275901 0.844579 0.418836 O\n0.029271 0.065299 0.472291 O\n0.458881 0.532504 0.487280 O\n0.958881 0.467496 0.512720 O\n0.529271 0.934701 0.527709 O\n0.775901 0.155421 0.581164 O\n0.314421 0.162014 0.580337 O\n0.204659 0.669068 0.578217 O\n0.743902 0.644849 0.598332 O\n0.047329 0.435203 0.634759 O\n0.529840 0.960441 0.652665 O\n0.037396 0.040001 0.682578 O\n0.442764 0.572470 0.696906 O\n0.740166 0.355780 0.731379 O\n0.284376 0.335511 0.753294 O\n0.240166 0.855780 0.768621 O\n0.784376 0.835511 0.746706 O\n0.942764 0.072470 0.803094 O\n0.537396 0.540001 0.817422 O\n0.029840 0.460441 0.847335 O\n0.547329 0.935203 0.865241 O\n0.243902 0.144849 0.901668 O\n0.704659 0.169068 0.921783 O\n0.814421 0.662014 0.919663 O\n0.275901 0.655421 0.918836 O\n0.029271 0.434701 0.972291 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Si",
"density": 5.442182767908469,
"density_atomic": 0.0744843451213276,
"volume": 1127.7537563520543,
"volume_molar": 8.085109361155732,
"formula_full": "Li12 Si12 Bi12 O48",
"formula_reduced": "LiSiBiO4",
"formula_anonymous": "ABCD4",
"energy": -578.84702162,
"energy_per_atom": -6.891035971666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -545.87102162,
"band_gap": 3.1417,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.302000Z",
"spacegroup": 33
},
{
"id": "mp-1204282",
"created_at": "2022-09-04T14:42:27.235602Z",
"structure_string": "U6 Mo12 O66\n1.0\n3.406623 17.424504 0.000000\n-3.406623 17.424504 0.000000\n0.000000 0.086044 11.745708\nU Mo O\n6 12 66\ndirect\n0.799065 0.200935 0.750000 U\n0.200935 0.799065 0.250000 U\n0.137042 0.530983 0.419216 U\n0.469017 0.862958 0.080784 U\n0.862958 0.469017 0.580784 U\n0.530983 0.137042 0.919216 U\n0.011499 0.677558 0.761691 Mo\n0.322442 0.988501 0.738309 Mo\n0.988501 0.322442 0.238309 Mo\n0.677558 0.011499 0.261691 Mo\n0.661392 0.318143 0.408199 Mo\n0.681857 0.338608 0.091801 Mo\n0.338608 0.681857 0.591801 Mo\n0.318143 0.661392 0.908199 Mo\n0.993484 0.653298 0.076064 Mo\n0.346702 0.006516 0.423936 Mo\n0.006516 0.346702 0.923936 Mo\n0.653298 0.993484 0.576064 Mo\n0.083718 0.481844 0.414575 O\n0.518156 0.916282 0.085425 O\n0.916282 0.518156 0.585425 O\n0.481844 0.083718 0.914575 O\n0.978732 0.681959 0.603066 O\n0.318041 0.021268 0.896934 O\n0.021268 0.318041 0.396934 O\n0.681959 0.978732 0.103066 O\n0.843859 0.258729 0.760800 O\n0.741271 0.156141 0.739200 O\n0.156141 0.741271 0.239200 O\n0.258729 0.843859 0.260800 O\n0.567680 0.432320 0.250000 O\n0.432320 0.567680 0.750000 O\n0.899786 0.770078 0.918922 O\n0.229922 0.100214 0.581078 O\n0.100214 0.229922 0.081078 O\n0.770078 0.899786 0.418922 O\n0.679306 0.431274 0.396437 O\n0.568726 0.320694 0.103563 O\n0.320694 0.568726 0.603563 O\n0.431274 0.679306 0.896437 O\n0.054371 0.732913 0.750925 O\n0.267087 0.945629 0.749075 O\n0.945629 0.267087 0.249075 O\n0.732913 0.054371 0.250925 O\n0.937132 0.611724 0.074757 O\n0.388276 0.062868 0.425243 O\n0.062868 0.388276 0.925243 O\n0.611724 0.937132 0.574757 O\n0.602077 0.279242 0.415179 O\n0.720758 0.397923 0.084821 O\n0.397923 0.720758 0.584821 O\n0.279242 0.602077 0.915179 O\n0.254049 0.413703 0.794928 O\n0.586297 0.745951 0.705072 O\n0.745951 0.586297 0.205072 O\n0.413703 0.254049 0.294928 O\n0.255430 0.414685 0.042298 O\n0.585315 0.744570 0.457702 O\n0.744570 0.585315 0.957702 O\n0.414685 0.255430 0.542298 O\n0.922356 0.078734 0.373623 O\n0.921266 0.077644 0.126377 O\n0.077644 0.921266 0.626377 O\n0.078734 0.922356 0.873623 O\n0.178255 0.592638 0.424570 O\n0.407362 0.821745 0.075430 O\n0.821745 0.407362 0.575430 O\n0.592638 0.178255 0.924570 O\n0.011823 0.766329 0.065045 O\n0.233671 0.988177 0.434955 O\n0.988177 0.233671 0.934955 O\n0.766329 0.011823 0.565045 O\n0.651486 0.354629 0.566636 O\n0.645371 0.348514 0.933364 O\n0.348514 0.645371 0.433364 O\n0.354629 0.651486 0.066636 O\n0.981510 0.689054 0.235461 O\n0.310946 0.018490 0.264539 O\n0.018490 0.310946 0.764539 O\n0.689054 0.981510 0.735461 O\n0.947066 0.611113 0.763975 O\n0.388887 0.052934 0.736025 O\n0.052934 0.388887 0.236025 O\n0.611113 0.947066 0.263975 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"U",
"Mo",
"O"
],
"chemical_system": "Mo-O-U",
"density": 4.329216068171344,
"density_atomic": 0.06024008717310833,
"volume": 1394.4202928958955,
"volume_molar": 9.996899145737512,
"formula_full": "U6 Mo12 O66",
"formula_reduced": "UMo2O11",
"formula_anonymous": "AB2C11",
"energy": -667.20881775,
"energy_per_atom": -7.9429621160714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -583.44281775,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.040411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.236000Z",
"spacegroup": 15
},
{
"id": "mp-1200795",
"created_at": "2022-09-04T14:42:26.715752Z",
"structure_string": "K4 Al12 Si12 H8 O48\n1.0\n9.086528 0.000000 0.000000\n0.000000 5.233547 0.000000\n0.000000 2.009336 20.341065\nK Al Si H O\n4 12 12 8 48\ndirect\n0.597840 0.000000 0.250000 K\n0.402160 0.000000 0.750000 K\n0.102970 0.500000 0.250000 K\n0.897030 0.500000 0.750000 K\n0.086083 0.251484 0.001279 Al\n0.260328 0.037160 0.135014 Al\n0.086083 0.748516 0.498721 Al\n0.260328 0.962840 0.364986 Al\n0.913917 0.748516 0.998721 Al\n0.739672 0.962840 0.864986 Al\n0.913917 0.251484 0.501279 Al\n0.739672 0.037160 0.635014 Al\n0.584410 0.752587 0.999021 Al\n0.584410 0.247413 0.500979 Al\n0.415590 0.247413 0.000979 Al\n0.415590 0.752587 0.499021 Al\n0.930363 0.039497 0.134337 Si\n0.930363 0.960503 0.365663 Si\n0.069637 0.960503 0.865663 Si\n0.069637 0.039497 0.634337 Si\n0.431006 0.518237 0.135104 Si\n0.756788 0.551401 0.133406 Si\n0.431006 0.481763 0.364896 Si\n0.756788 0.448599 0.366594 Si\n0.568994 0.481763 0.864896 Si\n0.243212 0.448599 0.866594 Si\n0.568994 0.518237 0.635104 Si\n0.243212 0.551401 0.633406 Si\n0.657189 0.136772 0.053652 H\n0.657189 0.863228 0.446348 H\n0.342811 0.863228 0.946348 H\n0.342811 0.136772 0.553652 H\n0.144147 0.623658 0.067189 H\n0.144147 0.376342 0.432811 H\n0.855853 0.376342 0.932811 H\n0.855853 0.623658 0.567189 H\n0.944032 0.036683 0.054205 O\n0.250286 0.124882 0.049928 O\n0.565848 0.045013 0.048035 O\n0.085273 0.083942 0.169477 O\n0.811830 0.256726 0.156233 O\n0.863660 0.758431 0.166186 O\n0.944032 0.963317 0.445795 O\n0.250286 0.875118 0.450072 O\n0.565848 0.954987 0.451965 O\n0.085273 0.916058 0.330523 O\n0.811830 0.743274 0.343767 O\n0.863660 0.241569 0.333814 O\n0.055968 0.963317 0.945795 O\n0.749714 0.875118 0.950072 O\n0.434152 0.954987 0.951965 O\n0.914727 0.916058 0.830523 O\n0.188170 0.743274 0.843767 O\n0.136340 0.241569 0.833814 O\n0.055968 0.036683 0.554205 O\n0.749714 0.124882 0.549928 O\n0.434152 0.045013 0.548035 O\n0.914727 0.083942 0.669477 O\n0.188170 0.256726 0.656233 O\n0.136340 0.758431 0.666186 O\n0.450489 0.532492 0.054310 O\n0.751760 0.608799 0.054018 O\n0.058249 0.545616 0.048831 O\n0.594414 0.586131 0.166218 O\n0.307173 0.716359 0.156141 O\n0.388864 0.234626 0.168917 O\n0.450489 0.467508 0.445690 O\n0.751760 0.391201 0.445982 O\n0.058249 0.454384 0.451169 O\n0.594414 0.413869 0.333782 O\n0.307173 0.283641 0.343859 O\n0.388864 0.765374 0.331083 O\n0.549511 0.467508 0.945690 O\n0.248240 0.391201 0.945982 O\n0.941751 0.454384 0.951169 O\n0.405586 0.413869 0.833782 O\n0.692827 0.283641 0.843859 O\n0.611136 0.765374 0.831083 O\n0.549511 0.532492 0.554310 O\n0.248240 0.608799 0.554018 O\n0.941751 0.545616 0.548831 O\n0.405586 0.586131 0.666218 O\n0.692827 0.716359 0.656141 O\n0.611136 0.234626 0.668917 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"K",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-K-O-Si",
"density": 2.7350195625430938,
"density_atomic": 0.08683833753154685,
"volume": 967.3146951884503,
"volume_molar": 6.934887206715884,
"formula_full": "K4 Al12 Si12 H8 O48",
"formula_reduced": "KAl3Si3(HO6)2",
"formula_anonymous": "AB2C3D3E12",
"energy": -631.86368473,
"energy_per_atom": -7.522186722976191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -598.88768473,
"band_gap": 4.8237000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3509263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.531000Z",
"spacegroup": 13
},
{
"id": "mp-1203718",
"created_at": "2022-09-04T14:42:27.922077Z",
"structure_string": "V4 H44 C12 Cl8 O16\n1.0\n9.459436 0.000000 0.000000\n0.000000 11.160740 0.000000\n-7.953685 0.000000 10.385716\nV H C Cl O\n4 44 12 8 16\ndirect\n0.132828 0.806596 0.906649 V\n0.132828 0.693404 0.406649 V\n0.867172 0.193404 0.093351 V\n0.867172 0.306596 0.593351 V\n0.021822 0.573865 0.833079 H\n0.021822 0.926135 0.333079 H\n0.978178 0.426135 0.166921 H\n0.978178 0.073865 0.666921 H\n0.189876 0.738232 0.732772 H\n0.189876 0.761768 0.232772 H\n0.810124 0.261768 0.267228 H\n0.810124 0.238232 0.767228 H\n0.237361 0.104183 0.948657 H\n0.237361 0.395817 0.448657 H\n0.762639 0.895817 0.051343 H\n0.762639 0.604183 0.551343 H\n0.452860 0.057342 0.086497 H\n0.452860 0.442658 0.586497 H\n0.547140 0.942658 0.913503 H\n0.547140 0.557342 0.413503 H\n0.256183 0.027680 0.076385 H\n0.256183 0.472320 0.576385 H\n0.743817 0.972320 0.923615 H\n0.743817 0.527680 0.423615 H\n0.837895 0.645501 0.907492 H\n0.837895 0.854499 0.407492 H\n0.162105 0.354499 0.092508 H\n0.162105 0.145501 0.592508 H\n0.754901 0.543517 0.775805 H\n0.754901 0.956483 0.275805 H\n0.245099 0.456483 0.224195 H\n0.245099 0.043517 0.724195 H\n0.707292 0.701193 0.745324 H\n0.707292 0.798807 0.245324 H\n0.292708 0.298807 0.254676 H\n0.292708 0.201193 0.754676 H\n0.493975 0.643168 0.971488 H\n0.493975 0.856832 0.471488 H\n0.506025 0.356832 0.028512 H\n0.506025 0.143168 0.528512 H\n0.463519 0.661538 0.823324 H\n0.463519 0.838462 0.323324 H\n0.536481 0.338462 0.176676 H\n0.536481 0.161538 0.676676 H\n0.350364 0.542785 0.840256 H\n0.350364 0.957215 0.340256 H\n0.649636 0.457215 0.159744 H\n0.649636 0.042785 0.659744 H\n0.310623 0.033992 0.022503 C\n0.310623 0.466008 0.522503 C\n0.689377 0.966008 0.977497 C\n0.689377 0.533992 0.477497 C\n0.805873 0.634094 0.812081 C\n0.805873 0.865906 0.312081 C\n0.194127 0.365906 0.187919 C\n0.194127 0.134094 0.687919 C\n0.398814 0.635493 0.866505 C\n0.398814 0.864507 0.366505 C\n0.601186 0.364507 0.133495 C\n0.601186 0.135493 0.633495 C\n0.315992 0.677086 0.078024 Cl\n0.315992 0.822914 0.578024 Cl\n0.684008 0.322914 0.921976 Cl\n0.684008 0.177086 0.421976 Cl\n0.947361 0.879925 0.688509 Cl\n0.947361 0.620075 0.188509 Cl\n0.052639 0.120075 0.311491 Cl\n0.052639 0.379925 0.811491 Cl\n0.015728 0.857474 0.949043 O\n0.015728 0.642526 0.449043 O\n0.984272 0.142526 0.050957 O\n0.984272 0.357474 0.550957 O\n0.292135 0.923655 0.961597 O\n0.292135 0.576345 0.461597 O\n0.707865 0.076345 0.038403 O\n0.707865 0.423655 0.538403 O\n0.962368 0.651881 0.818118 O\n0.962368 0.848119 0.318118 O\n0.037632 0.348119 0.181882 O\n0.037632 0.151881 0.681882 O\n0.253109 0.716495 0.823252 O\n0.253109 0.783505 0.323252 O\n0.746891 0.283505 0.176748 O\n0.746891 0.216495 0.676748 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"V",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-V",
"density": 1.4112509045660981,
"density_atomic": 0.07660984953166627,
"volume": 1096.4647563402282,
"volume_molar": 7.860791786976139,
"formula_full": "V4 H44 C12 Cl8 O16",
"formula_reduced": "VH11C3(ClO2)2",
"formula_anonymous": "AB2C3D4E11",
"energy": -458.69327601,
"energy_per_atom": -5.460634238214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.98927601,
"band_gap": 2.5048,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0539329,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.730000Z",
"spacegroup": 14
}
]
}