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=47",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=45",
"results": [
{
"id": "mp-1234197",
"created_at": "2022-09-04T14:42:03.693510Z",
"structure_string": "Mg1 Zn3 Cu2 H14 S2 O18\n1.0\n5.436524 0.206594 -0.394246\n0.230548 6.457981 -0.824996\n-0.762835 -0.519283 11.995739\nMg Zn Cu H S O\n1 3 2 14 2 18\ndirect\n0.482108 0.748308 0.689821 Mg\n0.005782 0.003691 0.013468 Zn\n0.650538 0.835760 0.446661 Zn\n0.566100 0.344961 0.468058 Zn\n0.108077 0.017413 0.505200 Cu\n0.064721 0.526183 0.504012 Cu\n0.762090 0.346888 0.057734 H\n0.167474 0.615163 0.957249 H\n0.598391 0.236587 0.942254 H\n0.350339 0.719718 0.069338 H\n0.723470 0.618870 0.864981 H\n0.192405 0.331786 0.138945 H\n0.484204 0.749488 0.910830 H\n0.423788 0.191998 0.091352 H\n0.942643 0.230481 0.357272 H\n0.992635 0.826790 0.632253 H\n0.370699 0.060115 0.323021 H\n0.723434 0.055932 0.647378 H\n0.412686 0.578031 0.316849 H\n0.743624 0.398513 0.666654 H\n0.127118 0.253471 0.819008 S\n0.793405 0.716662 0.194977 S\n0.016494 0.244810 0.698538 O\n0.881240 0.783646 0.319148 O\n0.398255 0.273023 0.830443 O\n0.523480 0.678662 0.181775 O\n0.005521 0.435403 0.890757 O\n0.934332 0.520695 0.151769 O\n0.076384 0.052981 0.857127 O\n0.831696 0.887618 0.132614 O\n0.422656 0.076579 0.404926 O\n0.678228 0.912972 0.616819 O\n0.444720 0.591220 0.399811 O\n0.597802 0.466922 0.626653 O\n0.936286 0.264031 0.439116 O\n0.148933 0.785275 0.596895 O\n0.256867 0.746315 0.993737 O\n0.690012 0.212804 0.018288 O\n0.610109 0.743878 0.856458 O\n0.266013 0.187189 0.124060 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Mg",
"Zn",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-S-Zn",
"density": 2.8461080355043125,
"density_atomic": 0.09604011223744377,
"volume": 416.49264112797385,
"volume_molar": 6.27044327594206,
"formula_full": "Mg1 Zn3 Cu2 H14 S2 O18",
"formula_reduced": "MgZn3Cu2H14(SO9)2",
"formula_anonymous": "AB2C2D3E14F18",
"energy": -217.34135921,
"energy_per_atom": -5.43353398025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.97535921,
"band_gap": 1.3723,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.760000Z",
"spacegroup": 1
},
{
"id": "mp-729102",
"created_at": "2022-09-04T14:42:03.995463Z",
"structure_string": "Mo8 As4 H72 C24 N4 O48\n1.0\n10.538785 0.000000 0.000000\n0.000000 12.895597 0.000000\n0.000000 5.708202 13.208383\nMo As H C N O\n8 4 72 24 4 48\ndirect\n0.533450 0.208570 0.109714 Mo\n0.033450 0.291430 0.890286 Mo\n0.466550 0.791430 0.890286 Mo\n0.966550 0.708570 0.109714 Mo\n0.366449 0.032414 0.342675 Mo\n0.866449 0.467586 0.657325 Mo\n0.633551 0.967586 0.657325 Mo\n0.133551 0.532414 0.342675 Mo\n0.366687 0.967992 0.134073 As\n0.866687 0.532008 0.865927 As\n0.633313 0.032008 0.865927 As\n0.133313 0.467992 0.134073 As\n0.287364 0.974160 0.969385 H\n0.787364 0.525840 0.030615 H\n0.712636 0.025840 0.030615 H\n0.212636 0.474160 0.969385 H\n0.166744 0.922727 0.065710 H\n0.666744 0.577273 0.934290 H\n0.833256 0.077273 0.934290 H\n0.333256 0.422727 0.065710 H\n0.202306 0.071997 0.007719 H\n0.702306 0.428003 0.992281 H\n0.797694 0.928003 0.992281 H\n0.297694 0.571997 0.007719 H\n0.500155 0.813867 0.120603 H\n0.000155 0.686133 0.879397 H\n0.499845 0.186133 0.879397 H\n0.999845 0.313867 0.120603 H\n0.522917 0.824338 0.240664 H\n0.022917 0.675662 0.759336 H\n0.477083 0.175662 0.759336 H\n0.977083 0.324338 0.240664 H\n0.382164 0.757485 0.219122 H\n0.882164 0.742515 0.780878 H\n0.617836 0.242515 0.780878 H\n0.117836 0.257485 0.219122 H\n0.384041 0.443374 0.812132 H\n0.884041 0.056626 0.187868 H\n0.615959 0.556626 0.187868 H\n0.115959 0.943374 0.812132 H\n0.539234 0.452874 0.757566 H\n0.039234 0.047126 0.242434 H\n0.460766 0.547126 0.242434 H\n0.960766 0.952874 0.757566 H\n0.486542 0.561093 0.796161 H\n0.986542 0.938907 0.203839 H\n0.513458 0.438907 0.203839 H\n0.013458 0.061093 0.796161 H\n0.288851 0.424294 0.670129 H\n0.788851 0.075706 0.329871 H\n0.711149 0.575706 0.329871 H\n0.211149 0.924294 0.670129 H\n0.322197 0.521362 0.543169 H\n0.822197 0.978638 0.456831 H\n0.677803 0.478638 0.456831 H\n0.177803 0.021362 0.543169 H\n0.444875 0.427998 0.618461 H\n0.944875 0.072002 0.381539 H\n0.555125 0.572002 0.381539 H\n0.055125 0.927998 0.618461 H\n0.583159 0.592634 0.588928 H\n0.083159 0.907366 0.411072 H\n0.416841 0.407366 0.411072 H\n0.916841 0.092634 0.588928 H\n0.460568 0.690180 0.518489 H\n0.960568 0.809820 0.481511 H\n0.539432 0.309820 0.481511 H\n0.039432 0.190180 0.518489 H\n0.529851 0.701477 0.627830 H\n0.029851 0.798523 0.372170 H\n0.470149 0.298523 0.372170 H\n0.970149 0.201477 0.627830 H\n0.216298 0.576045 0.713246 H\n0.716298 0.923955 0.286754 H\n0.783702 0.423955 0.286754 H\n0.283702 0.076045 0.713246 H\n0.320513 0.692632 0.699150 H\n0.820513 0.807368 0.300850 H\n0.679487 0.307368 0.300850 H\n0.179487 0.192632 0.699150 H\n0.252733 0.680182 0.589622 H\n0.752733 0.819818 0.410378 H\n0.747267 0.319818 0.410378 H\n0.247267 0.180182 0.589622 H\n0.240761 0.986357 0.032241 C\n0.740761 0.513643 0.967759 C\n0.759239 0.013643 0.967759 C\n0.259239 0.486357 0.032241 C\n0.453104 0.824046 0.184402 C\n0.953104 0.675954 0.815598 C\n0.546896 0.175954 0.815598 C\n0.046896 0.324046 0.184402 C\n0.456597 0.500742 0.764491 C\n0.956597 0.999258 0.235509 C\n0.543403 0.499258 0.235509 C\n0.043403 0.000742 0.764491 C\n0.361538 0.478357 0.619455 C\n0.861538 0.021643 0.380545 C\n0.638462 0.521643 0.380545 C\n0.138462 0.978357 0.619455 C\n0.501421 0.642822 0.593595 C\n0.001421 0.857178 0.406405 C\n0.498579 0.357178 0.406405 C\n0.998579 0.142822 0.593595 C\n0.289513 0.633398 0.666343 C\n0.789513 0.866602 0.333657 C\n0.710487 0.366602 0.333657 C\n0.210487 0.133398 0.666343 C\n0.402090 0.564244 0.660288 N\n0.902090 0.935756 0.339712 N\n0.597910 0.435756 0.339712 N\n0.097910 0.064244 0.660288 N\n0.709003 0.158167 0.108274 O\n0.209003 0.341833 0.891726 O\n0.290997 0.841833 0.891726 O\n0.790997 0.658167 0.108274 O\n0.700206 0.246873 0.147873 O\n0.200206 0.253127 0.852127 O\n0.299794 0.753127 0.852127 O\n0.799794 0.746873 0.147873 O\n0.457495 0.285221 0.190023 O\n0.957495 0.214779 0.809977 O\n0.542505 0.714779 0.809977 O\n0.042505 0.785221 0.190023 O\n0.365108 0.204008 0.182153 O\n0.865108 0.295992 0.817847 O\n0.634892 0.795992 0.817847 O\n0.134892 0.704008 0.182153 O\n0.196369 0.092370 0.352086 O\n0.696369 0.407630 0.647914 O\n0.803631 0.907630 0.647914 O\n0.303631 0.592370 0.352086 O\n0.294998 0.131054 0.403632 O\n0.794998 0.368946 0.596368 O\n0.705002 0.868946 0.596368 O\n0.205002 0.631054 0.403632 O\n0.535109 0.087010 0.359157 O\n0.035109 0.412990 0.640843 O\n0.464891 0.912990 0.640843 O\n0.964891 0.587010 0.359157 O\n0.540806 0.047224 0.276766 O\n0.040806 0.452776 0.723234 O\n0.459194 0.952776 0.723234 O\n0.959194 0.547224 0.276766 O\n0.481697 0.071436 0.080979 O\n0.981697 0.428564 0.919021 O\n0.518303 0.928564 0.919021 O\n0.018303 0.571436 0.080979 O\n0.290420 0.987682 0.232502 O\n0.790420 0.512318 0.767498 O\n0.709580 0.012318 0.767498 O\n0.209580 0.487682 0.232502 O\n0.508923 0.308169 0.989439 O\n0.008923 0.191831 0.010561 O\n0.491077 0.691831 0.010561 O\n0.991077 0.808169 0.989439 O\n0.366199 0.899426 0.437376 O\n0.866199 0.600574 0.562624 O\n0.633801 0.100574 0.562624 O\n0.133801 0.399426 0.437376 O\n",
"nsites": 160,
"nelements": 6,
"elements": [
"Mo",
"As",
"H",
"C",
"N",
"O"
],
"chemical_system": "As-C-H-Mo-N-O",
"density": 2.083253756976184,
"density_atomic": 0.08913296056419866,
"volume": 1795.0710824281311,
"volume_molar": 6.756356707867355,
"formula_full": "Mo8 As4 H72 C24 N4 O48",
"formula_reduced": "Mo2AsH18C6NO12",
"formula_anonymous": "ABC2D6E12F18",
"energy": -918.69134922,
"energy_per_atom": -5.741820932625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -883.9033492199999,
"band_gap": 2.7111,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004782,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.812000Z",
"spacegroup": 14
},
{
"id": "mp-556201",
"created_at": "2022-09-04T14:40:20.392089Z",
"structure_string": "Ag2 Sb2 C4 N4 Cl4 F12\n1.0\n8.885760 0.000000 0.000000\n0.000000 7.811020 0.000000\n0.000000 5.410861 9.242905\nAg Sb C N Cl F\n2 2 4 4 4 12\ndirect\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.169574 0.609151 0.539950 C\n0.830426 0.390849 0.460050 C\n0.169574 0.390849 0.960050 C\n0.830426 0.609151 0.039950 C\n0.092863 0.268462 0.961480 N\n0.907137 0.268462 0.461480 N\n0.092863 0.731538 0.538520 N\n0.907137 0.731538 0.038520 N\n0.269315 0.562950 0.956798 Cl\n0.269315 0.437050 0.543202 Cl\n0.730685 0.437050 0.043202 Cl\n0.730685 0.562950 0.456798 Cl\n0.438766 0.858449 0.405725 F\n0.561234 0.858449 0.905725 F\n0.297298 0.899077 0.013761 F\n0.561234 0.141551 0.594275 F\n0.549892 0.769343 0.180577 F\n0.549892 0.230657 0.319423 F\n0.438766 0.141551 0.094275 F\n0.297298 0.100923 0.486239 F\n0.702702 0.100923 0.986239 F\n0.450108 0.230657 0.819423 F\n0.450108 0.769343 0.680577 F\n0.702702 0.899077 0.513761 F\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Ag",
"Sb",
"C",
"N",
"Cl",
"F"
],
"chemical_system": "Ag-C-Cl-F-N-Sb",
"density": 2.415323109677272,
"density_atomic": 0.04364627787014711,
"volume": 641.5209123514115,
"volume_molar": 13.797604409513653,
"formula_full": "Ag2 Sb2 C4 N4 Cl4 F12",
"formula_reduced": "AgSbC2N2(ClF3)2",
"formula_anonymous": "ABC2D2E2F6",
"energy": -153.17382623999998,
"energy_per_atom": -5.470493794285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.72982624,
"band_gap": 4.2664,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.492000Z",
"spacegroup": 13
},
{
"id": "mp-1221263",
"created_at": "2022-09-04T14:40:20.295364Z",
"structure_string": "Na4 Ca7 Mn1 Si12 H4 O36\n1.0\n7.078986 0.000000 0.000000\n0.793922 9.463235 0.000000\n0.643207 1.511660 11.697937\nNa Ca Mn Si H O\n4 7 1 12 4 36\ndirect\n0.340826 0.599487 0.848496 Na\n0.342227 0.098435 0.350608 Na\n0.657853 0.401709 0.149636 Na\n0.657481 0.901526 0.649185 Na\n0.142039 0.278183 0.869194 Ca\n0.142396 0.774597 0.373488 Ca\n0.857811 0.722995 0.128785 Ca\n0.859259 0.224585 0.629090 Ca\n0.140639 0.033832 0.118438 Ca\n0.860211 0.466660 0.383369 Ca\n0.859575 0.965569 0.881280 Ca\n0.144821 0.535263 0.619406 Mn\n0.143911 0.407063 0.143568 Si\n0.144491 0.903320 0.644030 Si\n0.856591 0.593810 0.853364 Si\n0.855891 0.093363 0.356976 Si\n0.336266 0.688857 0.091484 Si\n0.335283 0.189390 0.591337 Si\n0.664746 0.311132 0.908082 Si\n0.663737 0.810961 0.408296 Si\n0.346320 0.417520 0.372579 Si\n0.346977 0.917326 0.870005 Si\n0.650966 0.583157 0.629757 Si\n0.653352 0.082957 0.129973 Si\n0.532751 0.595149 0.237943 H\n0.532732 0.095380 0.737574 H\n0.465073 0.404805 0.761525 H\n0.466636 0.904632 0.262342 H\n0.173724 0.773155 0.163374 O\n0.173967 0.278157 0.661090 O\n0.826698 0.225459 0.836841 O\n0.826518 0.726325 0.336842 O\n0.269145 0.532975 0.065825 O\n0.267082 0.032245 0.567065 O\n0.736030 0.466011 0.932633 O\n0.730930 0.966829 0.433871 O\n0.541457 0.655096 0.154312 O\n0.540547 0.155551 0.654322 O\n0.459275 0.346053 0.845138 O\n0.458209 0.844605 0.345711 O\n0.386532 0.773091 0.964200 O\n0.388076 0.270952 0.463570 O\n0.613358 0.227448 0.035594 O\n0.613202 0.727306 0.535488 O\n0.542706 0.489952 0.334965 O\n0.543970 0.989230 0.834216 O\n0.450879 0.511877 0.662732 O\n0.456336 0.011059 0.165851 O\n0.178607 0.521446 0.425967 O\n0.177828 0.023643 0.917748 O\n0.825369 0.478788 0.584131 O\n0.822115 0.976913 0.081642 O\n0.055015 0.520476 0.802613 O\n0.055161 0.017370 0.312379 O\n0.944582 0.482346 0.188752 O\n0.944969 0.980315 0.687488 O\n0.274892 0.350417 0.258602 O\n0.277963 0.847255 0.757514 O\n0.715477 0.652500 0.743976 O\n0.723082 0.152211 0.243011 O\n0.126625 0.279410 0.068140 O\n0.128000 0.770896 0.572459 O\n0.877204 0.719570 0.930286 O\n0.873608 0.221404 0.431840 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mn",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-Mn-Na-O-Si",
"density": 2.848939687096481,
"density_atomic": 0.08166952269019462,
"volume": 783.6460639396383,
"volume_molar": 7.373792036038222,
"formula_full": "Na4 Ca7 Mn1 Si12 H4 O36",
"formula_reduced": "Na4Ca7MnSi12(HO9)4",
"formula_anonymous": "AB4C4D7E12F36",
"energy": -480.66575891,
"energy_per_atom": -7.51040248296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.26575891,
"band_gap": 4.1171,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0127462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.867000Z",
"spacegroup": 1
},
{
"id": "mp-1204398",
"created_at": "2022-09-04T14:42:07.522873Z",
"structure_string": "Co4 Mo4 H96 N24 Cl4 O28\n1.0\n8.537980 0.000000 0.000000\n0.000000 8.846672 0.000000\n0.000000 0.000000 18.699070\nCo Mo H N Cl O\n4 4 96 24 4 28\ndirect\n0.178535 0.750000 0.332416 Co\n0.321465 0.750000 0.832416 Co\n0.821465 0.250000 0.667584 Co\n0.678535 0.250000 0.167584 Co\n0.392172 0.750000 0.098821 Mo\n0.107828 0.750000 0.598821 Mo\n0.607828 0.250000 0.901179 Mo\n0.892172 0.250000 0.401179 Mo\n0.138476 0.501444 0.396719 H\n0.361524 0.998556 0.896719 H\n0.861524 0.001444 0.603281 H\n0.638476 0.498556 0.103281 H\n0.861524 0.498556 0.603281 H\n0.638476 0.001444 0.103281 H\n0.138476 0.998556 0.396719 H\n0.361524 0.501444 0.896719 H\n0.189458 0.632017 0.455710 H\n0.310542 0.867983 0.955710 H\n0.810542 0.132017 0.544290 H\n0.689458 0.367983 0.044290 H\n0.810542 0.367983 0.544290 H\n0.689458 0.132017 0.044290 H\n0.189458 0.867983 0.455710 H\n0.310542 0.632017 0.955710 H\n0.326612 0.551593 0.406102 H\n0.173388 0.948407 0.906102 H\n0.673388 0.051593 0.593898 H\n0.826612 0.448407 0.093898 H\n0.673388 0.448407 0.593898 H\n0.826612 0.051593 0.093898 H\n0.326612 0.948407 0.406102 H\n0.173388 0.551593 0.906102 H\n0.424923 0.750000 0.252836 H\n0.075077 0.750000 0.752836 H\n0.575077 0.250000 0.747164 H\n0.924923 0.250000 0.247164 H\n0.462053 0.657495 0.328446 H\n0.037947 0.842505 0.828446 H\n0.537947 0.157495 0.671554 H\n0.962053 0.342505 0.171554 H\n0.537947 0.342505 0.671554 H\n0.962053 0.157495 0.171554 H\n0.462053 0.842505 0.328446 H\n0.037947 0.657495 0.828446 H\n0.885633 0.750000 0.310251 H\n0.614367 0.750000 0.810251 H\n0.114367 0.250000 0.689749 H\n0.385633 0.250000 0.189749 H\n0.918969 0.844657 0.384806 H\n0.581031 0.655343 0.884806 H\n0.081031 0.344657 0.615194 H\n0.418969 0.155343 0.115194 H\n0.081031 0.155343 0.615194 H\n0.418969 0.344657 0.115194 H\n0.918969 0.655343 0.384806 H\n0.581031 0.844657 0.884806 H\n0.043291 0.626780 0.228778 H\n0.456709 0.873220 0.728778 H\n0.956709 0.126780 0.771222 H\n0.543291 0.373220 0.271222 H\n0.956709 0.373220 0.771222 H\n0.543291 0.126780 0.271222 H\n0.043291 0.873220 0.228778 H\n0.456709 0.626780 0.728778 H\n0.108021 0.492815 0.283384 H\n0.391979 0.007185 0.783384 H\n0.891979 0.992815 0.716616 H\n0.608021 0.507185 0.216616 H\n0.891979 0.507185 0.716616 H\n0.608021 0.992815 0.216616 H\n0.108021 0.007185 0.283384 H\n0.391979 0.492815 0.783384 H\n0.231502 0.573936 0.225441 H\n0.268498 0.926064 0.725441 H\n0.768498 0.073936 0.774559 H\n0.731502 0.426064 0.274559 H\n0.768498 0.426064 0.774559 H\n0.731502 0.073936 0.274559 H\n0.231502 0.926064 0.225441 H\n0.268498 0.573936 0.725441 H\n0.711642 0.750000 0.012538 H\n0.788358 0.750000 0.512538 H\n0.288358 0.250000 0.987462 H\n0.211642 0.250000 0.487462 H\n0.869089 0.750000 0.055280 H\n0.630911 0.750000 0.555280 H\n0.130911 0.250000 0.944720 H\n0.369089 0.250000 0.444720 H\n0.589415 0.437618 0.418542 H\n0.910585 0.062382 0.918542 H\n0.410585 0.937618 0.581458 H\n0.089415 0.562382 0.081458 H\n0.410585 0.562382 0.581458 H\n0.089415 0.937618 0.081458 H\n0.589415 0.062382 0.418542 H\n0.910585 0.437618 0.918542 H\n0.589534 0.605667 0.447787 H\n0.910466 0.894333 0.947787 H\n0.410466 0.105667 0.552213 H\n0.089534 0.394333 0.052213 H\n0.410466 0.394333 0.552213 H\n0.089534 0.105667 0.052213 H\n0.589534 0.894333 0.447787 H\n0.910466 0.605667 0.947787 H\n0.212193 0.591257 0.405440 N\n0.287807 0.908743 0.905440 N\n0.787807 0.091257 0.594560 N\n0.712193 0.408743 0.094560 N\n0.787807 0.408743 0.594560 N\n0.712193 0.091257 0.094560 N\n0.212193 0.908743 0.405440 N\n0.287807 0.591257 0.905440 N\n0.405588 0.750000 0.307042 N\n0.094412 0.750000 0.807042 N\n0.594412 0.250000 0.692958 N\n0.905588 0.250000 0.192958 N\n0.950748 0.750000 0.356762 N\n0.549252 0.750000 0.856762 N\n0.049252 0.250000 0.643238 N\n0.450748 0.250000 0.143238 N\n0.138349 0.593029 0.259337 N\n0.361651 0.906971 0.759337 N\n0.861651 0.093029 0.740663 N\n0.638349 0.406971 0.240663 N\n0.861651 0.406971 0.740663 N\n0.638349 0.093029 0.240663 N\n0.138349 0.906971 0.259337 N\n0.361651 0.593029 0.759337 N\n0.831244 0.750000 0.186352 Cl\n0.668756 0.750000 0.686352 Cl\n0.168756 0.250000 0.813648 Cl\n0.331244 0.250000 0.313648 Cl\n0.417167 0.914860 0.153826 O\n0.082833 0.585140 0.653826 O\n0.582833 0.414860 0.846174 O\n0.917167 0.085140 0.346174 O\n0.582833 0.085140 0.846174 O\n0.917167 0.414860 0.346174 O\n0.417167 0.585140 0.153826 O\n0.082833 0.914860 0.653826 O\n0.526615 0.750000 0.024595 O\n0.973385 0.750000 0.524595 O\n0.473385 0.250000 0.975405 O\n0.026615 0.250000 0.475405 O\n0.197326 0.750000 0.061887 O\n0.302674 0.750000 0.561887 O\n0.802674 0.250000 0.938113 O\n0.697326 0.250000 0.438113 O\n0.829427 0.750000 0.006016 O\n0.670573 0.750000 0.506016 O\n0.170573 0.250000 0.993984 O\n0.329427 0.250000 0.493984 O\n0.543900 0.538629 0.410715 O\n0.956100 0.961371 0.910715 O\n0.456100 0.038629 0.589285 O\n0.043900 0.461371 0.089285 O\n0.456100 0.461371 0.589285 O\n0.043900 0.038629 0.089285 O\n0.543900 0.961371 0.410715 O\n0.956100 0.538629 0.910715 O\n",
"nsites": 160,
"nelements": 6,
"elements": [
"Co",
"Mo",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-Mo-N-O",
"density": 1.9307364401898082,
"density_atomic": 0.1132830456081333,
"volume": 1412.3914054488714,
"volume_molar": 5.316012407392084,
"formula_full": "Co4 Mo4 H96 N24 Cl4 O28",
"formula_reduced": "CoMoH24N6ClO7",
"formula_anonymous": "ABCD6E7F24",
"energy": -885.7648146400002,
"energy_per_atom": -5.536030091500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -836.04881464,
"band_gap": 3.4214,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0823182,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.232000Z",
"spacegroup": 62
},
{
"id": "mp-1234370",
"created_at": "2022-09-04T14:40:20.397822Z",
"structure_string": "Ba6 Ca1 Nb2 Ir1 Cl2 O12\n1.0\n6.075697 -0.000478 -0.000309\n-3.038263 5.261088 0.000046\n-0.000804 -0.000320 15.221761\nBa Ca Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.333443 0.666657 0.353011 Ba\n0.333213 0.666726 0.795930 Ba\n0.666557 0.333343 0.646989 Ba\n0.666645 0.333327 0.933812 Ba\n0.333355 0.666673 0.066188 Ba\n0.666787 0.333274 0.204070 Ba\n0.000000 -0.000000 0.500000 Ca\n0.000071 0.000001 0.818208 Nb\n-0.000071 0.999999 0.181792 Nb\n0.000000 -0.000000 0.000000 Ir\n0.666602 0.333945 0.429970 Cl\n0.333398 0.666055 0.570030 Cl\n0.154551 0.309176 0.916674 O\n0.320647 0.160333 0.758815 O\n0.160371 0.320709 0.241189 O\n0.839629 0.679291 0.758811 O\n0.839679 0.160331 0.758789 O\n0.845449 0.690824 0.083326 O\n0.160321 0.839669 0.241211 O\n0.309147 0.154544 0.083318 O\n0.845448 0.154571 0.083358 O\n0.690853 0.845456 0.916682 O\n0.679353 0.839667 0.241185 O\n0.154552 0.845429 0.916642 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Ca",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Ca-Cl-Ir-Nb-O",
"density": 5.136410041792236,
"density_atomic": 0.049328101764634605,
"volume": 486.53808156888397,
"volume_molar": 12.208336717950754,
"formula_full": "Ba6 Ca1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6CaNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -171.1206027,
"energy_per_atom": -7.1300251125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.6486027,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.429000Z",
"spacegroup": 164
},
{
"id": "mp-773906",
"created_at": "2022-09-04T14:42:08.168685Z",
"structure_string": "K4 Na4 Zr4 Si12 H16 O44\n1.0\n6.812709 0.000000 0.000000\n0.000000 11.946177 0.000000\n0.000000 0.000000 13.132721\nK Na Zr Si H O\n4 4 4 12 16 44\ndirect\n0.912086 0.250763 0.350503 K\n0.587914 0.250763 0.850503 K\n0.412086 0.750763 0.149497 K\n0.087914 0.750763 0.649497 K\n0.828755 0.497938 0.108571 Na\n0.671245 0.497938 0.608571 Na\n0.328755 0.997938 0.391429 Na\n0.171245 0.997938 0.891429 Na\n0.147793 0.249193 0.052656 Zr\n0.352207 0.249193 0.552656 Zr\n0.647793 0.749193 0.447344 Zr\n0.852207 0.749193 0.947344 Zr\n0.646131 0.212779 0.110235 Si\n0.853869 0.212779 0.610235 Si\n0.112355 0.281780 0.786844 Si\n0.387645 0.281780 0.286844 Si\n0.389051 0.497930 0.414793 Si\n0.110949 0.497930 0.914793 Si\n0.146131 0.712779 0.389765 Si\n0.353869 0.712779 0.889765 Si\n0.887645 0.781780 0.213156 Si\n0.612355 0.781780 0.713156 Si\n0.889051 0.997930 0.085207 Si\n0.610949 0.997930 0.585207 Si\n0.266029 0.012768 0.166137 H\n0.233971 0.012768 0.666137 H\n0.492223 0.011199 0.179805 H\n0.007777 0.011199 0.679805 H\n0.450166 0.484704 0.191871 H\n0.049834 0.484704 0.691871 H\n0.378880 0.485980 0.079207 H\n0.121120 0.485980 0.579207 H\n0.766029 0.512768 0.333863 H\n0.733971 0.512768 0.833863 H\n0.992223 0.511199 0.320195 H\n0.507777 0.511199 0.820195 H\n0.950166 0.984704 0.308129 H\n0.549834 0.984704 0.808129 H\n0.621120 0.985980 0.920793 H\n0.878880 0.985980 0.420793 H\n0.980168 0.017846 0.375300 O\n0.519832 0.017846 0.875300 O\n0.083886 0.075305 0.071238 O\n0.416114 0.075305 0.571238 O\n0.695291 0.075972 0.112116 O\n0.804709 0.075972 0.612116 O\n0.363678 0.214863 0.393332 O\n0.136322 0.214863 0.893332 O\n0.453607 0.233233 0.040761 O\n0.046393 0.233233 0.540761 O\n0.593523 0.243786 0.229997 O\n0.906477 0.243786 0.729997 O\n0.203627 0.269373 0.209189 O\n0.296373 0.269373 0.709189 O\n0.840692 0.279525 0.073646 O\n0.659308 0.279525 0.573646 O\n0.419085 0.417447 0.313437 O\n0.080915 0.417447 0.813437 O\n0.156735 0.422585 0.015193 O\n0.343265 0.422585 0.515193 O\n0.870477 0.480034 0.290840 O\n0.629523 0.480034 0.790840 O\n0.480168 0.517846 0.124700 O\n0.019832 0.517846 0.624700 O\n0.583886 0.575305 0.428762 O\n0.916114 0.575305 0.928762 O\n0.195291 0.575972 0.387884 O\n0.304709 0.575972 0.887884 O\n0.863678 0.714863 0.106668 O\n0.636322 0.714863 0.606668 O\n0.546393 0.733233 0.959239 O\n0.953607 0.733233 0.459239 O\n0.093523 0.743786 0.270003 O\n0.406477 0.743786 0.770003 O\n0.703627 0.769373 0.290811 O\n0.796373 0.769373 0.790811 O\n0.340692 0.779525 0.426354 O\n0.159308 0.779525 0.926354 O\n0.919085 0.917447 0.186563 O\n0.580915 0.917447 0.686563 O\n0.843265 0.922585 0.984807 O\n0.656735 0.922585 0.484807 O\n0.370477 0.980034 0.209160 O\n0.129523 0.980034 0.709160 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"K",
"Na",
"Zr",
"Si",
"H",
"O"
],
"chemical_system": "H-K-Na-O-Si-Zr",
"density": 2.5951326129668453,
"density_atomic": 0.07859153735102475,
"volume": 1068.8173667454632,
"volume_molar": 7.662581701516337,
"formula_full": "K4 Na4 Zr4 Si12 H16 O44",
"formula_reduced": "KNaZrSi3H4O11",
"formula_anonymous": "ABCD3E4F11",
"energy": -604.2958149499999,
"energy_per_atom": -7.193997797023808,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -574.06781495,
"band_gap": 4.920400000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.553000Z",
"spacegroup": 33
},
{
"id": "mp-1199348",
"created_at": "2022-09-04T14:42:11.290182Z",
"structure_string": "Cu1 H44 C12 N8 Cl2 O10\n1.0\n9.600674 -0.064669 -0.600640\n-2.314390 8.103923 -4.753969\n0.087350 -0.026905 9.594846\nCu H C N Cl O\n1 44 12 8 2 10\ndirect\n0.500000 0.000000 0.000000 Cu\n0.618276 0.754225 0.965734 H\n0.381724 0.245775 0.034266 H\n0.701159 0.911924 0.137383 H\n0.298841 0.088076 0.862617 H\n0.376744 0.742032 0.682336 H\n0.623256 0.257968 0.317664 H\n0.310972 0.687474 0.803546 H\n0.689028 0.312526 0.196454 H\n0.686314 0.943335 0.769655 H\n0.313686 0.056665 0.230345 H\n0.635095 0.102446 0.806580 H\n0.364905 0.897554 0.193420 H\n0.797001 0.590452 0.321058 H\n0.202999 0.409548 0.678942 H\n0.908409 0.500092 0.225223 H\n0.091591 0.499908 0.774777 H\n0.830666 0.905088 0.366966 H\n0.169334 0.094912 0.633034 H\n0.947593 0.013467 0.328021 H\n0.052407 0.986533 0.671979 H\n0.657804 0.105546 0.494763 H\n0.342196 0.894454 0.505237 H\n0.497036 0.171134 0.547704 H\n0.502964 0.828866 0.452296 H\n0.649583 0.586182 0.627825 H\n0.350417 0.413818 0.372175 H\n0.491945 0.443926 0.623950 H\n0.508055 0.556074 0.376050 H\n0.858765 0.637177 0.986837 H\n0.141235 0.362823 0.013163 H\n0.860945 0.696169 0.836586 H\n0.139055 0.303831 0.163414 H\n0.867131 0.213773 0.701101 H\n0.132869 0.786227 0.298899 H\n0.863445 0.360609 0.909140 H\n0.136555 0.639391 0.090860 H\n0.492545 0.365397 0.824304 H\n0.507455 0.634603 0.175696 H\n0.649549 0.447601 0.979349 H\n0.350451 0.552399 0.020651 H\n0.868642 0.295802 0.500827 H\n0.131358 0.704198 0.499173 H\n0.863413 0.501636 0.560537 H\n0.136587 0.498364 0.439463 H\n0.615805 0.209475 0.574322 C\n0.384195 0.790525 0.425678 C\n0.610944 0.484935 0.650553 C\n0.389056 0.515065 0.349447 C\n0.821833 0.594607 0.858361 C\n0.178167 0.405393 0.141639 C\n0.826007 0.318852 0.780925 C\n0.173993 0.681148 0.219075 C\n0.611249 0.406119 0.851544 C\n0.388751 0.593881 0.148456 C\n0.826310 0.399105 0.581346 C\n0.173690 0.600895 0.418654 C\n0.665876 0.263350 0.746045 N\n0.334124 0.736650 0.253955 N\n0.666213 0.343826 0.540890 N\n0.333787 0.656174 0.459110 N\n0.661589 0.545104 0.824326 N\n0.338411 0.454896 0.175674 N\n0.881609 0.456445 0.753204 N\n0.118391 0.543555 0.246796 N\n0.808019 0.821600 0.548871 Cl\n0.191981 0.178400 0.451129 Cl\n0.611939 0.863735 0.054070 O\n0.388061 0.136265 0.945930 O\n0.386246 0.773921 0.799547 O\n0.613754 0.226079 0.200453 O\n0.648151 0.030801 0.850774 O\n0.351849 0.969198 0.149226 O\n0.802734 0.489390 0.220504 O\n0.197266 0.510610 0.779496 O\n0.845163 0.948746 0.293418 O\n0.154837 0.051254 0.706582 O\n",
"nsites": 77,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O",
"density": 1.327471186215387,
"density_atomic": 0.10345852693566046,
"volume": 744.2595818891305,
"volume_molar": 5.820825927422195,
"formula_full": "Cu1 H44 C12 N8 Cl2 O10",
"formula_reduced": "CuH44C12N8(ClO5)2",
"formula_anonymous": "AB2C8D10E12F44",
"energy": -424.5633246,
"energy_per_atom": -5.5138094103896105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -417.6933246,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.073000Z",
"spacegroup": 2
},
{
"id": "mp-23808",
"created_at": "2022-09-04T14:42:11.306140Z",
"structure_string": "K2 Sc2 B2 P4 H2 O18\n1.0\n5.339729 0.000000 0.000000\n0.489500 8.384714 0.000000\n1.480524 0.177593 8.340820\nK Sc B P H O\n2 2 2 4 2 18\ndirect\n0.719666 0.323134 0.120423 K\n0.280334 0.676866 0.879577 K\n0.276449 0.196586 0.804464 Sc\n0.723551 0.803414 0.195536 Sc\n0.887578 0.728818 0.558504 B\n0.112422 0.271182 0.441496 B\n0.787040 0.939573 0.806461 P\n0.212960 0.060427 0.193539 P\n0.806305 0.424040 0.699198 P\n0.193695 0.575960 0.300802 P\n0.580930 0.868151 0.516099 H\n0.419070 0.131849 0.483901 H\n0.560122 0.363396 0.795882 O\n0.439878 0.636604 0.204118 O\n0.718349 0.803370 0.453198 O\n0.281651 0.196630 0.546802 O\n0.466473 0.003396 0.247477 O\n0.533527 0.996604 0.752523 O\n0.028211 0.406732 0.793411 O\n0.971789 0.593268 0.206589 O\n0.038431 0.153959 0.334853 O\n0.961569 0.846041 0.665147 O\n0.059244 0.923437 0.155549 O\n0.940756 0.076563 0.844451 O\n0.125103 0.664910 0.463747 O\n0.874897 0.335090 0.536253 O\n0.268035 0.179525 0.049812 O\n0.731965 0.820475 0.950188 O\n0.257592 0.396404 0.340374 O\n0.742408 0.603596 0.659626 O\n",
"nsites": 30,
"nelements": 6,
"elements": [
"K",
"Sc",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-K-O-P-Sc",
"density": 2.6841333704844113,
"density_atomic": 0.08033504398195056,
"volume": 373.4360313133122,
"volume_molar": 7.496281151415113,
"formula_full": "K2 Sc2 B2 P4 H2 O18",
"formula_reduced": "KScBP2HO9",
"formula_anonymous": "ABCDE2F9",
"energy": -232.03758729,
"energy_per_atom": -7.734586243,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.67158729,
"band_gap": 4.6379,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.532000Z",
"spacegroup": 2
},
{
"id": "mp-720987",
"created_at": "2022-09-04T14:39:18.049255Z",
"structure_string": "Na6 Ca2 Sc6 Zn2 Si16 O48\n1.0\n18.677185 0.000000 0.000000\n0.000000 5.565139 0.000000\n0.000000 1.928207 10.058057\nNa Ca Sc Zn Si O\n6 2 6 2 16 48\ndirect\n0.764170 0.500000 0.750000 Na\n0.516791 0.000000 0.250000 Na\n0.267450 0.500000 0.750000 Na\n0.732550 0.500000 0.250000 Na\n0.483209 0.000000 0.750000 Na\n0.235830 0.500000 0.250000 Na\n0.007864 0.000000 0.250000 Ca\n0.992136 0.000000 0.750000 Ca\n0.819458 0.000000 0.250000 Sc\n0.573823 0.500000 0.750000 Sc\n0.673976 0.000000 0.750000 Sc\n0.326024 0.000000 0.250000 Sc\n0.426177 0.500000 0.250000 Sc\n0.180542 0.000000 0.750000 Sc\n0.075938 0.500000 0.750000 Zn\n0.924062 0.500000 0.250000 Zn\n0.862306 0.721259 0.488688 Si\n0.862306 0.278741 0.011312 Si\n0.611838 0.226542 0.990276 Si\n0.137694 0.721259 0.988688 Si\n0.611838 0.773458 0.509724 Si\n0.363007 0.726160 0.490048 Si\n0.137694 0.278741 0.511312 Si\n0.885276 0.222067 0.482350 Si\n0.363007 0.273840 0.009952 Si\n0.114724 0.222067 0.982350 Si\n0.885276 0.777933 0.017650 Si\n0.636993 0.726160 0.990048 Si\n0.114724 0.777933 0.517650 Si\n0.636993 0.273840 0.509952 Si\n0.388162 0.226542 0.490276 Si\n0.388162 0.773458 0.009724 Si\n0.875004 0.561012 0.922360 O\n0.036890 0.745594 0.592566 O\n0.915761 0.781940 0.358187 O\n0.621976 0.054815 0.418045 O\n0.915761 0.218060 0.141813 O\n0.784239 0.235020 0.080730 O\n0.124996 0.561012 0.422360 O\n0.036890 0.254406 0.907434 O\n0.665494 0.282309 0.859928 O\n0.963110 0.745594 0.092566 O\n0.875004 0.438988 0.577640 O\n0.084239 0.781940 0.858187 O\n0.372612 0.554947 0.917898 O\n0.665494 0.717691 0.640072 O\n0.534363 0.725082 0.583041 O\n0.879757 0.059586 0.918774 O\n0.784239 0.764980 0.419270 O\n0.084239 0.218060 0.641813 O\n0.417363 0.781632 0.360482 O\n0.714076 0.225268 0.584905 O\n0.621976 0.945185 0.081955 O\n0.963110 0.254406 0.407434 O\n0.825897 0.266262 0.364578 O\n0.120243 0.059586 0.418774 O\n0.124996 0.438988 0.077640 O\n0.417363 0.218368 0.139518 O\n0.285924 0.225268 0.084905 O\n0.627388 0.554947 0.417898 O\n0.534363 0.274918 0.916959 O\n0.825897 0.733738 0.135422 O\n0.174103 0.266262 0.864578 O\n0.465637 0.725082 0.083041 O\n0.372612 0.445053 0.582102 O\n0.714076 0.774732 0.915095 O\n0.582637 0.781632 0.860482 O\n0.879757 0.940414 0.581226 O\n0.174103 0.733738 0.635422 O\n0.378024 0.054815 0.918045 O\n0.285924 0.774732 0.415095 O\n0.582637 0.218368 0.639518 O\n0.215761 0.235020 0.580730 O\n0.120243 0.940414 0.081226 O\n0.465637 0.274918 0.416959 O\n0.334506 0.282309 0.359928 O\n0.627388 0.445053 0.082102 O\n0.334506 0.717691 0.140072 O\n0.215761 0.764980 0.919270 O\n0.378024 0.945185 0.581955 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Sc",
"Zn",
"Si",
"O"
],
"chemical_system": "Ca-Na-O-Sc-Si-Zn",
"density": 2.9161995467383663,
"density_atomic": 0.07652237803004443,
"volume": 1045.4458167595128,
"volume_molar": 7.869777331848691,
"formula_full": "Na6 Ca2 Sc6 Zn2 Si16 O48",
"formula_reduced": "Na3CaSc3Zn(SiO3)8",
"formula_anonymous": "ABC3D3E8F24",
"energy": -618.97431462,
"energy_per_atom": -7.73717893275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -585.99831462,
"band_gap": 3.6943,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.869000Z",
"spacegroup": 13
},
{
"id": "mp-772670",
"created_at": "2022-09-04T14:42:12.196605Z",
"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.597337 0.000000 0.000000\n-0.109831 8.998009 0.000000\n-0.032536 -0.179715 10.397823\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.245767 0.917104 0.880922 Na\n0.247972 0.917433 0.379483 Na\n0.001100 0.739804 0.624548 Na\n0.499525 0.738978 0.623984 Na\n0.498477 0.739673 0.124645 Na\n0.501523 0.260327 0.875355 Na\n0.500475 0.261022 0.376016 Na\n0.998900 0.260196 0.375452 Na\n0.752028 0.082567 0.620517 Na\n0.754233 0.082896 0.119078 Na\n0.004367 0.730816 0.123263 Li\n0.995633 0.269184 0.876737 Li\n0.751686 0.645245 0.893910 Fe\n0.750502 0.645018 0.391458 Fe\n0.249498 0.354982 0.608542 Fe\n0.248314 0.354755 0.106090 Fe\n0.246015 0.583578 0.850903 P\n0.246759 0.587709 0.348649 P\n0.753241 0.412291 0.651351 P\n0.753985 0.416422 0.149097 P\n0.756472 0.943832 0.866919 C\n0.752140 0.939166 0.364559 C\n0.247860 0.060834 0.635441 C\n0.243528 0.056168 0.133081 C\n0.252002 0.917248 0.643385 O\n0.233277 0.911934 0.139745 O\n0.751132 0.879319 0.977931 O\n0.751273 0.877115 0.476900 O\n0.750970 0.861513 0.762488 O\n0.756726 0.855734 0.261050 O\n0.063534 0.681409 0.894674 O\n0.439055 0.674026 0.894178 O\n0.062292 0.681661 0.394174 O\n0.438564 0.682028 0.388158 O\n0.246931 0.567338 0.701591 O\n0.750253 0.565933 0.588081 O\n0.237722 0.570825 0.198894 O\n0.764633 0.572738 0.089301 O\n0.235367 0.427262 0.910699 O\n0.762278 0.429175 0.801106 O\n0.249747 0.434067 0.411919 O\n0.753069 0.432662 0.298409 O\n0.561436 0.317972 0.611842 O\n0.937708 0.318339 0.605826 O\n0.560945 0.325974 0.105822 O\n0.936466 0.318591 0.105326 O\n0.243274 0.144266 0.738950 O\n0.249030 0.138487 0.237512 O\n0.248727 0.122885 0.523100 O\n0.248868 0.120681 0.022069 O\n0.766723 0.088066 0.860255 O\n0.747998 0.082752 0.356615 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.9245118585188705,
"density_atomic": 0.08424532910863596,
"volume": 617.2449030728459,
"volume_molar": 7.148337864802374,
"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -366.8214686,
"energy_per_atom": -7.054259011538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.5614686,
"band_gap": 3.6147,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001656,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.485000Z",
"spacegroup": 2
},
{
"id": "mp-1235701",
"created_at": "2022-09-04T14:42:12.368915Z",
"structure_string": "Li1 Al2 H4 Pb2 O4 F6\n1.0\n5.883192 -0.390699 -1.622576\n-2.177308 6.947672 0.053972\n0.427735 0.225210 5.730587\nLi Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.099455 0.642324 0.592353 Li\n0.189031 0.671047 0.116001 Al\n0.805338 0.325516 0.831884 Al\n0.255693 0.400443 0.888591 H\n0.761940 0.502117 0.185901 H\n0.254421 0.971451 0.872553 H\n0.755014 0.104281 0.169990 H\n0.734551 0.832105 0.802914 Pb\n0.253167 0.193510 0.369733 Pb\n0.147307 0.473726 0.876115 O\n0.845170 0.535719 0.053377 O\n0.134563 0.838850 0.869725 O\n0.863736 0.138409 0.058335 O\n0.165650 0.831860 0.343985 F\n0.786449 0.148832 0.602291 F\n0.228091 0.522166 0.373307 F\n0.769079 0.495994 0.591479 F\n0.506735 0.778756 0.142727 F\n0.486276 0.222527 0.821239 F\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Li",
"Al",
"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-F-H-Li-O-Pb",
"density": 4.646768848043016,
"density_atomic": 0.08088652504649962,
"volume": 234.89697436102463,
"volume_molar": 7.445171808948428,
"formula_full": "Li1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "LiAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -107.79921635,
"energy_per_atom": -5.673642965789473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.27921635,
"band_gap": 0.3006999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9992172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.663000Z",
"spacegroup": 1
}
]
}