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=-spacegroup&page=12115",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=12113",
"results": [
{
"id": "mp-771298",
"created_at": "2022-09-04T14:39:48.386835Z",
"structure_string": "Li4 V3 Cr2 Co1 P6 O24\n1.0\n8.472117 -0.251812 -0.069134\n4.423069 -7.743449 -0.049304\n4.331776 -2.692362 -7.416499\nLi V Cr Co P O\n4 3 2 1 6 24\ndirect\n0.247500 0.859594 0.643325 Li\n0.746478 0.151973 0.338098 Li\n0.732195 0.768216 0.152168 Li\n0.732542 0.347377 0.772782 Li\n0.068566 0.643680 0.646045 V\n0.436159 0.853801 0.855263 V\n0.944152 0.351725 0.349526 V\n0.002713 0.995876 0.005987 Cr\n0.500206 0.496722 0.496955 Cr\n0.543084 0.151686 0.154526 Co\n0.263933 0.253476 0.548896 P\n0.251104 0.943096 0.245225 P\n0.242397 0.559768 0.950003 P\n0.760464 0.451583 0.035994 P\n0.764132 0.040103 0.748582 P\n0.726558 0.750671 0.464925 P\n0.062448 0.097664 0.303491 O\n0.055820 0.537808 0.100619 O\n0.077014 0.312284 0.516057 O\n0.252738 0.090474 0.734927 O\n0.453524 0.199650 0.395618 O\n0.271172 0.412494 0.575026 O\n0.235603 0.921241 0.090983 O\n0.269648 0.754254 0.410773 O\n0.574796 0.605260 0.991957 O\n0.261933 0.588025 0.755075 O\n0.782572 0.256678 0.052379 O\n0.597746 0.978525 0.814349 O\n0.440362 0.973385 0.184049 O\n0.224505 0.760212 0.920306 O\n0.735520 0.429155 0.228803 O\n0.433134 0.400406 0.980217 O\n0.726784 0.238770 0.601240 O\n0.782148 0.059258 0.904131 O\n0.716218 0.596170 0.433861 O\n0.532652 0.810340 0.611832 O\n0.751734 0.905908 0.274566 O\n0.898527 0.683781 0.524267 O\n0.940621 0.495048 0.888984 O\n0.960597 0.896863 0.675187 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"Co",
"P",
"O"
],
"chemical_system": "Co-Cr-Li-O-P-V",
"density": 3.188089418470726,
"density_atomic": 0.08408294738112423,
"volume": 475.72071681421096,
"volume_molar": 7.162142797758193,
"formula_full": "Li4 V3 Cr2 Co1 P6 O24",
"formula_reduced": "Li4V3Cr2Co(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -313.72676938,
"energy_per_atom": -7.8431692345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.50276938,
"band_gap": 0.5522,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.642000Z",
"spacegroup": 1
},
{
"id": "mp-807503",
"created_at": "2022-09-04T14:39:47.827161Z",
"structure_string": "Cr4 O1 F11\n1.0\n5.056818 0.000000 0.000000\n-2.491846 -4.707777 0.000000\n0.072849 2.793144 -8.345304\nCr O F\n4 1 11\ndirect\n0.741737 0.002035 0.255872 Cr\n0.506252 0.002312 0.491906 Cr\n0.251839 0.997893 0.749599 Cr\n0.999621 0.998898 0.001814 Cr\n0.563075 0.123816 0.313081 O\n0.436212 0.883078 0.680402 F\n0.435560 0.116122 0.067076 F\n0.505472 0.498085 0.376181 F\n0.993821 0.496781 0.126231 F\n0.064178 0.122165 0.813927 F\n0.066600 0.877405 0.437035 F\n0.935969 0.121947 0.563535 F\n0.931555 0.881141 0.187306 F\n0.004334 0.499783 0.875538 F\n0.499481 0.499705 0.624848 F\n0.564295 0.878834 0.935649 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cr",
"O",
"F"
],
"chemical_system": "Cr-F-O",
"density": 3.6188264764457583,
"density_atomic": 0.08053499109328201,
"volume": 198.67140708400316,
"volume_molar": 7.477669865294551,
"formula_full": "Cr4 O1 F11",
"formula_reduced": "Cr4OF11",
"formula_anonymous": "AB4C11",
"energy": -70.0794577,
"energy_per_atom": -4.37996610625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.3144577,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9999388,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.970000Z",
"spacegroup": 1
},
{
"id": "mp-1073935",
"created_at": "2022-09-04T14:39:47.860866Z",
"structure_string": "Mg12 Si10\n1.0\n4.228059 0.000000 0.000000\n0.048900 6.860472 0.000000\n0.422589 0.501054 14.319435\nMg Si\n12 10\ndirect\n0.577312 0.377103 0.047668 Mg\n0.547598 0.822679 0.431266 Mg\n0.089821 0.231612 0.727455 Mg\n0.563588 0.987574 0.217591 Mg\n0.556520 0.474584 0.288948 Mg\n0.595618 0.505561 0.806263 Mg\n0.063264 0.999050 0.556223 Mg\n0.038240 0.505247 0.487849 Mg\n0.068986 0.648903 0.147615 Mg\n0.587805 0.043977 0.881679 Mg\n0.090116 0.689911 0.929120 Mg\n0.077139 0.045778 0.050727 Mg\n0.543691 0.222695 0.443156 Si\n0.593516 0.297653 0.609933 Si\n0.086429 0.306258 0.909099 Si\n0.061334 0.273300 0.196071 Si\n0.058323 0.768230 0.322447 Si\n0.460581 0.666092 0.610901 Si\n0.102261 0.762350 0.740475 Si\n0.054024 0.122006 0.352988 Si\n0.578632 0.790211 0.042665 Si\n0.601650 0.962885 0.696333 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2888379710287814,
"density_atomic": 0.052966559434930525,
"volume": 415.3564104352865,
"volume_molar": 11.369703496407402,
"formula_full": "Mg12 Si10",
"formula_reduced": "Mg6Si5",
"formula_anonymous": "A5B6",
"energy": -72.21816876000001,
"energy_per_atom": -3.2826440345454553,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.92816876,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.270000Z",
"spacegroup": 1
},
{
"id": "mp-777414",
"created_at": "2022-09-04T14:39:47.878893Z",
"structure_string": "Na14 Li6 V20 O60\n1.0\n7.070037 0.000000 0.000000\n-2.085237 -12.037920 0.000000\n-3.177358 0.410134 -16.319718\nNa Li V O\n14 6 20 60\ndirect\n0.916469 0.116716 0.016533 Na\n0.711388 0.358272 0.035590 Na\n0.712329 0.756719 0.234097 Na\n0.916371 0.916761 0.416596 Na\n0.289096 0.042130 0.165758 Na\n0.710722 0.158064 0.434160 Na\n0.286082 0.442649 0.364582 Na\n0.916372 0.316955 0.615895 Na\n0.710803 0.557856 0.634410 Na\n0.916459 0.716460 0.817260 Na\n0.288764 0.842226 0.565448 Na\n0.710849 0.957815 0.834315 Na\n0.288909 0.242344 0.765492 Na\n0.289328 0.642217 0.965546 Na\n0.912005 0.517630 0.214834 Li\n0.089358 0.283611 0.186358 Li\n0.089087 0.680928 0.384921 Li\n0.090074 0.081990 0.585983 Li\n0.090113 0.481991 0.786099 Li\n0.090124 0.881975 0.986216 Li\n0.802316 0.622982 0.004594 V\n0.616116 0.858104 0.028523 V\n0.802038 0.024764 0.201627 V\n0.618480 0.260449 0.228437 V\n0.380941 0.539465 0.170998 V\n0.801821 0.425333 0.399433 V\n0.197723 0.776072 0.197622 V\n0.616430 0.658223 0.428410 V\n0.378318 0.939024 0.370490 V\n0.801784 0.824412 0.601732 V\n0.198934 0.178831 0.397419 V\n0.616198 0.058203 0.628464 V\n0.378860 0.339365 0.570482 V\n0.801737 0.224573 0.801636 V\n0.198593 0.578789 0.597346 V\n0.616805 0.458352 0.829272 V\n0.378689 0.739368 0.770481 V\n0.198828 0.978853 0.797565 V\n0.378993 0.139492 0.970657 V\n0.198529 0.378825 0.997658 V\n0.898011 0.553808 0.085055 O\n0.646474 0.712798 0.036293 O\n0.980905 0.099666 0.160029 O\n0.605343 0.145403 0.023791 O\n0.644940 0.917738 0.131425 O\n0.901807 0.953301 0.279229 O\n0.784243 0.334948 0.179391 O\n0.358114 0.485883 0.066520 O\n0.974568 0.499107 0.353486 O\n0.609907 0.541480 0.221570 O\n0.220668 0.060083 0.020365 O\n0.350656 0.685011 0.165029 O\n0.648880 0.114647 0.235733 O\n0.780517 0.728241 0.376786 O\n0.098916 0.844387 0.117179 O\n0.389286 0.258167 0.177918 O\n0.025386 0.310556 0.045618 O\n0.356842 0.884073 0.266516 O\n0.642433 0.316383 0.331935 O\n0.980551 0.899630 0.560146 O\n0.604914 0.944964 0.423362 O\n0.905635 0.356104 0.477595 O\n0.215679 0.464610 0.220218 O\n0.647891 0.513133 0.435622 O\n0.387193 0.656460 0.378135 O\n0.024048 0.703473 0.243642 O\n0.645051 0.717384 0.531537 O\n0.345126 0.084182 0.364493 O\n0.902087 0.753356 0.679414 O\n0.220221 0.860021 0.420429 O\n0.780399 0.128211 0.576850 O\n0.099813 0.246133 0.316465 O\n0.647020 0.912913 0.636425 O\n0.359943 0.285727 0.466321 O\n0.980551 0.299730 0.760011 O\n0.605224 0.345076 0.623506 O\n0.345564 0.484470 0.564659 O\n0.780399 0.528053 0.777286 O\n0.099219 0.645666 0.516212 O\n0.387123 0.056549 0.578048 O\n0.025815 0.110773 0.445524 O\n0.359623 0.685733 0.666218 O\n0.644800 0.117560 0.731471 O\n0.981293 0.697290 0.962413 O\n0.605124 0.745138 0.823409 O\n0.902099 0.153389 0.879264 O\n0.220479 0.260162 0.620293 O\n0.345381 0.884458 0.764628 O\n0.647118 0.313027 0.836422 O\n0.780617 0.927933 0.977006 O\n0.387785 0.456843 0.778740 O\n0.025849 0.510687 0.645583 O\n0.647446 0.516777 0.933001 O\n0.220500 0.660176 0.820396 O\n0.099591 0.046192 0.716701 O\n0.360005 0.085783 0.866424 O\n0.387082 0.856431 0.978095 O\n0.025910 0.910537 0.845660 O\n0.345418 0.284506 0.964769 O\n0.099676 0.446295 0.916801 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Na",
"Li",
"V",
"O"
],
"chemical_system": "Li-Na-O-V",
"density": 2.800304301585433,
"density_atomic": 0.07199696851985465,
"volume": 1388.9473689773886,
"volume_molar": 8.364436564213491,
"formula_full": "Na14 Li6 V20 O60",
"formula_reduced": "Na7Li3V10O30",
"formula_anonymous": "A3B7C10D30",
"energy": -746.92793307,
"energy_per_atom": -7.4692793307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -671.70793307,
"band_gap": 3.1505,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.250000Z",
"spacegroup": 1
},
{
"id": "mp-1235412",
"created_at": "2022-09-04T14:39:47.981442Z",
"structure_string": "Rb2 Li1 Pu1 Cl4 O2\n1.0\n-0.309689 -0.056634 6.115979\n-5.990176 3.823314 0.797384\n-5.880357 -3.660013 0.868848\nRb Li Pu Cl O\n2 1 1 4 2\ndirect\n0.827739 0.874449 0.886946 Rb\n0.165412 0.182980 0.159675 Rb\n0.410478 0.760370 0.727046 Li\n0.508168 0.485455 0.490052 Pu\n0.695726 0.850610 0.392711 Cl\n0.694854 0.356558 0.862665 Cl\n0.289143 0.118227 0.647987 Cl\n0.305186 0.661185 0.107730 Cl\n0.745409 0.379043 0.364017 O\n0.274552 0.599642 0.620430 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Rb",
"Li",
"Pu",
"Cl",
"O"
],
"chemical_system": "Cl-Li-O-Pu-Rb",
"density": 3.668619472252437,
"density_atomic": 0.03708814869076623,
"volume": 269.6279095346078,
"volume_molar": 16.237372240419543,
"formula_full": "Rb2 Li1 Pu1 Cl4 O2",
"formula_reduced": "Rb2LiPu(Cl2O)2",
"formula_anonymous": "ABC2D2E4",
"energy": -59.96599003,
"energy_per_atom": -5.996599003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.13599003,
"band_gap": 0.3607,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.844000Z",
"spacegroup": 1
},
{
"id": "mp-1287612",
"created_at": "2022-09-04T14:39:47.874720Z",
"structure_string": "Mn10 Sn2 O16\n1.0\n-6.163964 -0.001591 0.045217\n-3.046005 9.137707 -4.593300\n-3.049081 -3.044969 -4.589784\nMn Sn O\n10 2 16\ndirect\n0.241580 0.625754 0.869888 Mn\n0.623831 0.810773 0.427876 Mn\n0.141302 0.809025 0.418084 Mn\n0.623903 0.812779 0.942294 Mn\n0.621622 0.310680 0.451149 Mn\n0.235176 0.123666 0.384817 Mn\n0.614896 0.312952 0.941898 Mn\n0.134176 0.310565 0.937468 Mn\n0.623814 0.568792 0.188987 Mn\n0.619635 0.067249 0.695950 Mn\n0.015047 0.000725 0.997442 Sn\n0.015406 0.499665 0.502247 Sn\n0.398456 0.432174 0.297873 O\n0.411612 0.933392 0.800025 O\n0.865894 0.439649 0.320680 O\n0.845408 0.941832 0.823498 O\n0.886532 0.198180 0.062445 O\n0.892762 0.699750 0.547227 O\n0.889974 0.427559 0.829034 O\n0.890449 0.929408 0.322783 O\n0.400960 0.699318 0.042693 O\n0.395399 0.174613 0.579154 O\n0.842393 0.705141 0.060681 O\n0.836609 0.181000 0.597895 O\n0.355340 0.194205 0.047842 O\n0.358066 0.697649 0.534548 O\n0.358109 0.421856 0.815894 O\n0.361647 0.921648 0.309627 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mn",
"Sn",
"O"
],
"chemical_system": "Mn-O-Sn",
"density": 4.998708689239692,
"density_atomic": 0.08082943630994696,
"volume": 346.4084531362034,
"volume_molar": 7.4504302330002865,
"formula_full": "Mn10 Sn2 O16",
"formula_reduced": "Mn5SnO8",
"formula_anonymous": "AB5C8",
"energy": -234.35006355,
"energy_per_atom": -8.369645126785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.67806355,
"band_gap": 0.4235999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0058084,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.950000Z",
"spacegroup": 1
},
{
"id": "mp-722344",
"created_at": "2022-09-04T14:39:47.904411Z",
"structure_string": "K1 Ca4 B22 H18 Cl1 O46\n1.0\n6.631918 0.000000 0.000000\n-3.260104 5.786793 0.000000\n-0.299186 -2.813306 24.085400\nK Ca B H Cl O\n1 4 22 18 1 46\ndirect\n0.977461 0.960161 0.975977 K\n0.191013 0.347878 0.835672 Ca\n0.278797 0.609118 0.419842 Ca\n0.502759 0.977690 0.093735 Ca\n0.806370 0.656573 0.510580 Ca\n0.960056 0.919057 0.388113 B\n0.011068 0.894200 0.110278 B\n0.697319 0.097364 0.400265 B\n0.607303 0.571749 0.083306 B\n0.233516 0.160186 0.528614 B\n0.599501 0.842686 0.839226 B\n0.761228 0.441539 0.734610 B\n0.290781 0.940264 0.845749 B\n0.775629 0.492936 0.387225 B\n0.839482 0.666294 0.299096 B\n0.428220 0.827820 0.630580 B\n0.920059 0.249393 0.520137 B\n0.124480 0.180115 0.195713 B\n0.502684 0.994315 0.541771 B\n0.862813 0.665629 0.828721 B\n0.389541 0.195431 0.409352 B\n0.164559 0.252350 0.713771 B\n0.680532 0.235596 0.819699 B\n0.188940 0.315659 0.102401 B\n0.544964 0.016005 0.217091 B\n0.319831 0.568822 0.542496 B\n0.920107 0.480284 0.089095 B\n0.997992 0.913417 0.743477 H\n0.375252 0.648792 0.188058 H\n0.697737 0.364719 0.208781 H\n0.521035 0.994415 0.711320 H\n0.069907 0.101203 0.275915 H\n0.680999 0.284086 0.654416 H\n0.323601 0.609445 0.719748 H\n0.197739 0.345039 0.637519 H\n0.902532 0.754492 0.218598 H\n0.600972 0.188815 0.292388 H\n0.229985 0.477560 0.295088 H\n0.360416 0.755576 0.308432 H\n0.431985 0.422072 0.940104 H\n0.304407 0.563475 0.950714 H\n0.774172 0.423752 0.921749 H\n0.664646 0.317137 0.976246 H\n0.815966 0.638813 0.634837 H\n0.951937 0.906952 0.623449 H\n0.469203 0.932898 0.979289 Cl\n0.859174 0.459287 0.846418 O\n0.177863 0.093796 0.085070 O\n0.965912 0.301831 0.084191 O\n0.955608 0.720569 0.412743 O\n0.082347 0.475974 0.512669 O\n0.394052 0.391293 0.531860 O\n0.856123 0.325554 0.397325 O\n0.090165 0.087414 0.749679 O\n0.165005 0.142414 0.409837 O\n0.459030 0.028588 0.401669 O\n0.681371 0.407958 0.083282 O\n0.755710 0.066883 0.831999 O\n0.960944 0.887198 0.326592 O\n0.218742 0.364058 0.164922 O\n0.469133 0.815980 0.181922 O\n0.768113 0.805134 0.086992 O\n0.279412 0.982877 0.525932 O\n0.648560 0.669633 0.844616 O\n0.724733 0.474457 0.327607 O\n0.556030 0.429223 0.417203 O\n0.380151 0.510929 0.078991 O\n0.484925 0.772262 0.517210 O\n0.994294 0.089758 0.527252 O\n0.362702 0.774581 0.842357 O\n0.078568 0.711968 0.098910 O\n0.630358 0.205864 0.187398 O\n0.745888 0.923708 0.403724 O\n0.021484 0.951713 0.172221 O\n0.435285 0.840814 0.687747 O\n0.446998 0.167764 0.840403 O\n0.066442 0.882541 0.854218 O\n0.865817 0.654273 0.766087 O\n0.664698 0.235382 0.757859 O\n0.304134 0.607969 0.602147 O\n0.135168 0.231913 0.252762 O\n0.754020 0.437415 0.677377 O\n0.695593 0.196453 0.520316 O\n0.264627 0.473201 0.742068 O\n0.274967 0.609019 0.324890 O\n0.140405 0.203989 0.657168 O\n0.823623 0.623641 0.242066 O\n0.536387 0.022891 0.603391 O\n0.277627 0.409857 0.933625 O\n0.725274 0.461015 0.957851 O\n0.536329 0.026875 0.273715 O\n0.851212 0.746213 0.605872 O\n",
"nsites": 92,
"nelements": 6,
"elements": [
"K",
"Ca",
"B",
"H",
"Cl",
"O"
],
"chemical_system": "B-Ca-Cl-H-K-O",
"density": 2.2039371515328114,
"density_atomic": 0.09953065654150685,
"volume": 924.3383214460524,
"volume_molar": 6.050538566967668,
"formula_full": "K1 Ca4 B22 H18 Cl1 O46",
"formula_reduced": "KCa4B22H18ClO46",
"formula_anonymous": "ABC4D18E22F46",
"energy": -674.4951327,
"energy_per_atom": -7.331468833695652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -642.2791327,
"band_gap": 5.5101,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.006705,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.230000Z",
"spacegroup": 1
},
{
"id": "mp-1233617",
"created_at": "2022-09-04T14:39:47.935770Z",
"structure_string": "Mg1 Ti8 O16\n1.0\n5.202887 0.071941 -0.048281\n0.078047 5.646897 -0.093857\n-0.089615 -0.159589 9.376096\nMg Ti O\n1 8 16\ndirect\n0.540237 0.627286 0.599859 Mg\n0.093884 0.361108 0.632191 Ti\n0.650534 0.605457 0.895653 Ti\n0.388606 0.928738 0.353750 Ti\n0.890623 0.109220 0.125889 Ti\n0.914747 0.614015 0.371270 Ti\n0.383781 0.414814 0.135474 Ti\n0.630957 0.123753 0.635007 Ti\n0.145532 0.891252 0.870008 Ti\n0.451575 0.382568 0.735543 O\n0.937911 0.603672 0.764564 O\n0.055576 0.886497 0.268783 O\n0.553853 0.123318 0.232484 O\n0.549989 0.622701 0.265776 O\n0.058334 0.386053 0.233916 O\n0.955969 0.091634 0.736218 O\n0.460199 0.867926 0.761699 O\n0.822479 0.848017 0.995932 O\n0.298309 0.137634 0.509761 O\n0.693757 0.345319 0.015829 O\n0.202008 0.631377 0.494527 O\n0.191167 0.137429 0.009927 O\n0.695181 0.865040 0.485720 O\n0.315819 0.640397 0.989475 O\n0.781473 0.373824 0.509317 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 4.000188126563986,
"density_atomic": 0.09080426519678464,
"volume": 275.31746384183333,
"volume_molar": 6.632002083766923,
"formula_full": "Mg1 Ti8 O16",
"formula_reduced": "MgTi8O16",
"formula_anonymous": "AB8C16",
"energy": -228.50621827,
"energy_per_atom": -9.1402487308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.51421827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3356666,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.235000Z",
"spacegroup": 1
},
{
"id": "mp-778065",
"created_at": "2022-09-04T14:39:48.010433Z",
"structure_string": "Ga12 N4 O12\n1.0\n6.141177 0.000000 0.000000\n0.101602 8.364712 0.000000\n0.079076 4.145988 7.326881\nGa N O\n12 4 12\ndirect\n0.544165 0.906905 0.257905 Ga\n0.851549 0.566694 0.504463 Ga\n0.534116 0.260773 0.828409 Ga\n0.848881 0.920864 0.572320 Ga\n0.850617 0.502513 0.919869 Ga\n0.043855 0.089669 0.166974 Ga\n0.335791 0.424929 0.083729 Ga\n0.540529 0.838280 0.905094 Ga\n0.040095 0.743170 0.088743 Ga\n0.329636 0.091225 0.492080 Ga\n0.331938 0.488131 0.435094 Ga\n0.053110 0.169805 0.744282 Ga\n0.071891 0.342197 0.049162 N\n0.069417 0.035436 0.620341 N\n0.074643 0.621966 0.337788 N\n0.298638 0.318287 0.681459 N\n0.573921 0.652537 0.385569 O\n0.796737 0.987919 0.321715 O\n0.798639 0.321124 0.694395 O\n0.548380 0.998385 0.003016 O\n0.035437 0.998614 0.001713 O\n0.866706 0.664293 0.665620 O\n0.566244 0.955591 0.650732 O\n0.575547 0.384947 0.963673 O\n0.303253 0.003550 0.316643 O\n0.795870 0.692781 0.983309 O\n0.302548 0.684105 0.997112 O\n0.421195 0.335309 0.328790 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ga",
"N",
"O"
],
"chemical_system": "Ga-N-O",
"density": 4.785587161536557,
"density_atomic": 0.07439372174529696,
"volume": 376.37584655146134,
"volume_molar": 8.094958309275217,
"formula_full": "Ga12 N4 O12",
"formula_reduced": "Ga3NO3",
"formula_anonymous": "AB3C3",
"energy": -178.24082282999998,
"energy_per_atom": -6.3657436725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.55282283,
"band_gap": 1.0145,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.569000Z",
"spacegroup": 1
},
{
"id": "mp-1176760",
"created_at": "2022-09-04T14:39:48.013276Z",
"structure_string": "Li2 Cu4 P2 O8\n1.0\n5.170070 0.000000 0.000000\n0.179791 5.501971 0.000000\n0.128908 0.043170 6.209578\nLi Cu P O\n2 4 2 8\ndirect\n0.499368 0.151023 0.003092 Li\n0.512434 0.676610 0.248770 Li\n0.968005 0.362453 0.273333 Cu\n0.003998 0.753399 0.509349 Cu\n0.564636 0.650415 0.717561 Cu\n0.972400 0.369647 0.734159 Cu\n0.014879 0.844115 0.005978 P\n0.485480 0.170371 0.495940 P\n0.113062 0.106838 0.003828 O\n0.714676 0.838195 0.007994 O\n0.129072 0.701909 0.205973 O\n0.579781 0.314885 0.291826 O\n0.186555 0.167363 0.501200 O\n0.596556 0.904964 0.482840 O\n0.579919 0.285828 0.711259 O\n0.136585 0.701983 0.806900 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 4.305722543691287,
"density_atomic": 0.09058226494593992,
"volume": 176.63501800875594,
"volume_molar": 6.648255884961644,
"formula_full": "Li2 Cu4 P2 O8",
"formula_reduced": "LiCu2PO4",
"formula_anonymous": "ABC2D4",
"energy": -100.3251384,
"energy_per_atom": -6.27032115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.8291384,
"band_gap": 0.7701000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.618000Z",
"spacegroup": 1
},
{
"id": "mp-1235106",
"created_at": "2022-09-04T14:39:48.034485Z",
"structure_string": "Li1 Ni9 O13\n1.0\n2.938721 -0.159741 0.091036\n-1.782933 4.995860 -1.275959\n0.579377 -1.574949 16.394907\nLi Ni O\n1 9 13\ndirect\n0.748678 0.711647 0.029831 Li\n0.580076 0.019916 0.506374 Ni\n0.590049 0.214604 0.043792 Ni\n0.022129 0.637956 0.866279 Ni\n0.803684 0.478680 0.414123 Ni\n0.341517 0.572784 0.588071 Ni\n0.549146 0.843106 0.183276 Ni\n0.118036 0.164299 0.877885 Ni\n0.047568 0.942970 0.344782 Ni\n0.133075 0.147811 0.678123 Ni\n0.947101 0.970019 0.963839 O\n0.922118 0.702033 0.232777 O\n0.334532 0.388915 0.803631 O\n0.276663 0.477715 0.089558 O\n0.795775 0.399227 0.939666 O\n0.202869 0.975970 0.127200 O\n0.427224 0.922332 0.820138 O\n0.667456 0.138639 0.310002 O\n0.467718 0.906987 0.689719 O\n0.457248 0.727649 0.390399 O\n0.734157 0.320789 0.621725 O\n0.215395 0.234359 0.462347 O\n0.951119 0.764095 0.537297 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 5.360016182753202,
"density_atomic": 0.09989746067611209,
"volume": 230.23608252236443,
"volume_molar": 6.0283221607854545,
"formula_full": "Li1 Ni9 O13",
"formula_reduced": "LiNi9O13",
"formula_anonymous": "AB9C13",
"energy": -138.52398664,
"energy_per_atom": -6.0227820278260875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.72398664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0085863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.265000Z",
"spacegroup": 1
},
{
"id": "mp-693753",
"created_at": "2022-09-04T14:39:48.045262Z",
"structure_string": "Ba2 Na10 Ca14 P12 O48 F6\n1.0\n-7.145953 0.000000 0.000000\n-0.023515 -12.391539 0.000000\n3.534647 2.088868 13.853341\nBa Na Ca P O F\n2 10 14 12 48 6\ndirect\n0.998364 0.999767 0.997401 Ba\n0.501465 0.500070 0.002699 Ba\n0.711044 0.395158 0.414152 Na\n0.944434 0.157458 0.415170 Na\n0.024322 0.339572 0.586421 Na\n0.566809 0.344408 0.592153 Na\n0.803323 0.107764 0.591654 Na\n0.443242 0.660472 0.407867 Na\n0.205159 0.889314 0.414373 Na\n0.964637 0.660451 0.407941 Na\n0.530143 0.846763 0.584899 Na\n0.054972 0.847090 0.584821 Na\n0.836313 0.280016 0.188254 Ca\n0.351087 0.280992 0.184935 Ca\n0.595100 0.034728 0.185053 Ca\n0.471789 0.156535 0.414043 Ca\n0.147875 0.220097 0.810722 Ca\n0.906325 0.463376 0.812082 Ca\n0.665047 0.220381 0.812448 Ca\n0.337942 0.778464 0.189247 Ca\n0.093674 0.537175 0.187265 Ca\n0.851371 0.778302 0.189177 Ca\n0.293596 0.608359 0.587120 Ca\n0.652997 0.723775 0.815374 Ca\n0.405557 0.964353 0.810526 Ca\n0.162321 0.723798 0.815390 Ca\n0.124785 0.041849 0.250797 P\n0.309834 0.103307 0.620269 P\n0.486332 0.162343 0.972636 P\n0.625361 0.541280 0.250680 P\n0.811520 0.602024 0.622984 P\n0.986334 0.661667 0.972802 P\n0.013405 0.337854 0.027295 P\n0.188835 0.395297 0.379427 P\n0.374182 0.458186 0.748997 P\n0.513568 0.837757 0.027268 P\n0.686744 0.896384 0.377272 P\n0.874668 0.957696 0.749531 P\n0.181494 0.060315 0.362856 O\n0.373312 0.124675 0.736120 O\n0.640800 0.096652 0.930987 O\n0.465471 0.272195 0.931245 O\n0.290656 0.096933 0.931009 O\n0.542899 0.181148 0.085544 O\n0.606169 0.415991 0.211759 O\n0.928978 0.095202 0.212649 O\n0.289303 0.096920 0.217142 O\n0.680763 0.560266 0.361601 O\n0.023890 0.340545 0.409187 O\n0.383348 0.337527 0.408597 O\n0.697857 0.022548 0.407818 O\n0.795695 0.477684 0.591008 O\n0.115443 0.158901 0.591125 O\n0.470338 0.156704 0.583615 O\n0.869221 0.623476 0.738436 O\n0.216580 0.405920 0.787543 O\n0.570622 0.405789 0.787120 O\n0.894309 0.082826 0.788547 O\n0.965502 0.771690 0.931342 O\n0.141014 0.596593 0.930612 O\n0.957606 0.318941 0.914733 O\n0.790000 0.596799 0.930797 O\n0.209337 0.403222 0.068865 O\n0.042461 0.680787 0.085226 O\n0.034949 0.228267 0.069341 O\n0.859176 0.403272 0.069379 O\n0.105978 0.917649 0.212004 O\n0.427950 0.594108 0.211792 O\n0.784007 0.594104 0.211810 O\n0.132821 0.380759 0.263997 O\n0.523048 0.842284 0.408532 O\n0.883469 0.844176 0.408861 O\n0.211459 0.519772 0.417112 O\n0.296133 0.978346 0.591327 O\n0.614893 0.656630 0.591426 O\n0.976335 0.656461 0.591113 O\n0.318275 0.439666 0.636825 O\n0.715872 0.905083 0.788607 O\n0.072635 0.905119 0.788407 O\n0.391093 0.584866 0.782392 O\n0.457242 0.819328 0.914444 O\n0.709620 0.902940 0.068523 O\n0.358935 0.903478 0.068928 O\n0.534401 0.727980 0.068770 O\n0.630746 0.877212 0.261437 O\n0.819267 0.939676 0.638648 O\n0.634018 0.211224 0.285214 F\n0.743544 0.248115 0.498464 F\n0.858691 0.286830 0.719009 F\n0.140263 0.713048 0.281171 F\n0.250353 0.745993 0.501376 F\n0.357283 0.779084 0.714460 F\n",
"nsites": 92,
"nelements": 6,
"elements": [
"Ba",
"Na",
"Ca",
"P",
"O",
"F"
],
"chemical_system": "Ba-Ca-F-Na-O-P",
"density": 3.13952763554479,
"density_atomic": 0.07499769213847397,
"volume": 1226.7044141856175,
"volume_molar": 8.029768101238185,
"formula_full": "Ba2 Na10 Ca14 P12 O48 F6",
"formula_reduced": "BaNa5Ca7P6(O8F)3",
"formula_anonymous": "AB3C5D6E7F24",
"energy": -654.2643590600001,
"energy_per_atom": -7.111569120217392,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -618.51635906,
"band_gap": 4.816800000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.757000Z",
"spacegroup": 1
}
]
}