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=45",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=43",
"results": [
{
"id": "mp-28052",
"created_at": "2022-09-04T14:46:08.390528Z",
"structure_string": "B72 H88 C16\n1.0\n3.611306 10.667445 0.000000\n-3.611306 10.667445 0.000000\n0.000000 1.771071 22.562990\nB H C\n72 88 16\ndirect\n0.412521 0.171267 0.870985 B\n0.171267 0.412521 0.370985 B\n0.587479 0.828733 0.129015 B\n0.584952 0.726917 0.598450 B\n0.273083 0.415048 0.901550 B\n0.415048 0.273083 0.401550 B\n0.726917 0.584952 0.098450 B\n0.851787 0.483996 0.698413 B\n0.516004 0.148213 0.801587 B\n0.148213 0.516004 0.301587 B\n0.483996 0.851787 0.198413 B\n0.617065 0.725500 0.674336 B\n0.274500 0.382935 0.825664 B\n0.382935 0.274500 0.325664 B\n0.725500 0.617065 0.174336 B\n0.461187 0.733000 0.656732 B\n0.267000 0.538813 0.843268 B\n0.538813 0.267000 0.343268 B\n0.733000 0.461187 0.156732 B\n0.642127 0.557770 0.708682 B\n0.442230 0.357873 0.791318 B\n0.357873 0.442230 0.291318 B\n0.557770 0.642127 0.208682 B\n0.200999 0.619238 0.590050 B\n0.380762 0.799001 0.909950 B\n0.799001 0.380762 0.409950 B\n0.619238 0.200999 0.090050 B\n0.062787 0.758826 0.654744 B\n0.241174 0.937213 0.845256 B\n0.937213 0.241174 0.345256 B\n0.758826 0.062787 0.154744 B\n0.014587 0.878485 0.586260 B\n0.121515 0.985413 0.913740 B\n0.985413 0.121515 0.413740 B\n0.878485 0.014587 0.086260 B\n0.041361 0.756683 0.529145 B\n0.243317 0.958639 0.970855 B\n0.958639 0.243317 0.470855 B\n0.756683 0.041361 0.029145 B\n0.105643 0.562825 0.562522 B\n0.437175 0.894357 0.937478 B\n0.894357 0.437175 0.437478 B\n0.562825 0.105643 0.062522 B\n0.118606 0.564812 0.639973 B\n0.435188 0.881394 0.860027 B\n0.881394 0.435188 0.360027 B\n0.564812 0.118606 0.139973 B\n0.818635 0.982887 0.633683 B\n0.017113 0.181365 0.866317 B\n0.181365 0.017113 0.366317 B\n0.982887 0.818635 0.133683 B\n0.804743 0.981272 0.556199 B\n0.018728 0.195257 0.943801 B\n0.195257 0.018728 0.443801 B\n0.981272 0.804743 0.056199 B\n0.860905 0.786974 0.541718 B\n0.213026 0.139095 0.958282 B\n0.139095 0.213026 0.458282 B\n0.786974 0.860905 0.041718 B\n0.908599 0.664892 0.609994 B\n0.335108 0.091401 0.890006 B\n0.091401 0.335108 0.390006 B\n0.664892 0.908599 0.109994 B\n0.334293 0.000201 0.139149 B\n0.999799 0.665707 0.360851 B\n0.665707 0.999799 0.860851 B\n0.000201 0.334293 0.639149 B\n0.325695 0.862441 0.175853 B\n0.137559 0.674305 0.324147 B\n0.674305 0.137559 0.824147 B\n0.828733 0.587479 0.629015 B\n0.862441 0.325695 0.675853 B\n0.863022 0.549158 0.197405 H\n0.061436 0.817448 0.298011 H\n0.182552 0.938564 0.201989 H\n0.173463 0.205133 0.634901 H\n0.794867 0.826537 0.865099 H\n0.826537 0.794867 0.365099 H\n0.205133 0.173463 0.134901 H\n0.510637 0.854095 0.562829 H\n0.145905 0.489363 0.937171 H\n0.489363 0.145905 0.437171 H\n0.854095 0.510637 0.062829 H\n0.515147 0.600971 0.560358 H\n0.399029 0.484853 0.939642 H\n0.484853 0.399029 0.439642 H\n0.600971 0.515147 0.060358 H\n0.580146 0.433770 0.656241 H\n0.566230 0.419854 0.843759 H\n0.419854 0.566230 0.343759 H\n0.433770 0.580146 0.156241 H\n0.924004 0.462469 0.741267 H\n0.537531 0.075996 0.758733 H\n0.075996 0.537531 0.258733 H\n0.462469 0.924004 0.241267 H\n0.549158 0.863022 0.697405 H\n0.136978 0.450842 0.802595 H\n0.450842 0.136978 0.302595 H\n0.938564 0.182552 0.701989 H\n0.293024 0.849200 0.668619 H\n0.150800 0.706976 0.831381 H\n0.706976 0.150800 0.331381 H\n0.849200 0.293024 0.168619 H\n0.598448 0.549381 0.756834 H\n0.450619 0.401552 0.743166 H\n0.401552 0.450619 0.243166 H\n0.549381 0.598448 0.256834 H\n0.370924 0.508485 0.585047 H\n0.491515 0.629076 0.914953 H\n0.629076 0.491515 0.414953 H\n0.508485 0.370924 0.085047 H\n0.116780 0.754882 0.698981 H\n0.245118 0.883220 0.801019 H\n0.883220 0.245118 0.301019 H\n0.754882 0.116780 0.198981 H\n0.047814 0.956077 0.578849 H\n0.043923 0.952186 0.921151 H\n0.952186 0.043923 0.421151 H\n0.956077 0.047814 0.078849 H\n0.094713 0.747253 0.479986 H\n0.252747 0.905287 0.020014 H\n0.905287 0.252747 0.520014 H\n0.747253 0.094713 0.979986 H\n0.205332 0.414735 0.537848 H\n0.585265 0.794668 0.962152 H\n0.794668 0.585265 0.462152 H\n0.414735 0.205332 0.037848 H\n0.212710 0.430193 0.674222 H\n0.569807 0.787290 0.825778 H\n0.787290 0.569807 0.325778 H\n0.430193 0.212710 0.174222 H\n0.702965 0.125784 0.662411 H\n0.874216 0.297035 0.837589 H\n0.297035 0.874216 0.337589 H\n0.125784 0.702965 0.162411 H\n0.676188 0.134409 0.530636 H\n0.956483 0.261362 0.623378 H\n0.738638 0.043517 0.876622 H\n0.043517 0.738638 0.376622 H\n0.261362 0.956483 0.123378 H\n0.917044 0.449024 0.590512 H\n0.550976 0.082956 0.909488 H\n0.082956 0.550976 0.409488 H\n0.449024 0.917044 0.090512 H\n0.865591 0.323812 0.969364 H\n0.323812 0.865591 0.469364 H\n0.134409 0.676188 0.030636 H\n0.770903 0.811003 0.505818 H\n0.188997 0.229097 0.994182 H\n0.229097 0.188997 0.494182 H\n0.811003 0.770903 0.005818 H\n0.825033 0.808488 0.703622 H\n0.007667 0.593213 0.114963 H\n0.406787 0.992333 0.385037 H\n0.992333 0.406787 0.885037 H\n0.593213 0.007667 0.614963 H\n0.808488 0.825033 0.203622 H\n0.174967 0.191512 0.296378 H\n0.191512 0.174967 0.796378 H\n0.817448 0.061436 0.798011 H\n0.581028 0.595615 0.595322 C\n0.404385 0.418972 0.904678 C\n0.418972 0.404385 0.404678 C\n0.595615 0.581028 0.095322 C\n0.627772 0.488454 0.650259 C\n0.511546 0.372228 0.849741 C\n0.372228 0.511546 0.349741 C\n0.488454 0.627772 0.150259 C\n0.890746 0.786417 0.660825 C\n0.213583 0.109254 0.839175 C\n0.109254 0.213583 0.339175 C\n0.786417 0.890746 0.160825 C\n0.744912 0.912181 0.605187 C\n0.087819 0.255088 0.894813 C\n0.255088 0.087819 0.394813 C\n0.912181 0.744912 0.105187 C\n",
"nsites": 176,
"nelements": 3,
"elements": [
"B",
"H",
"C"
],
"chemical_system": "B-C-H",
"density": 1.0118149894408366,
"density_atomic": 0.10124214068990194,
"volume": 1738.4065449492668,
"volume_molar": 5.948255063516905,
"formula_full": "B72 H88 C16",
"formula_reduced": "B9H11C2",
"formula_anonymous": "A2B9C11",
"energy": -944.92991355,
"energy_per_atom": -5.368919963352273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -944.92991355,
"band_gap": 3.6607,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.861000Z",
"spacegroup": 15
},
{
"id": "mp-605808",
"created_at": "2022-09-04T14:43:01.736344Z",
"structure_string": "Ag8 H64 C32 S24 O24 F24\n1.0\n21.952532 0.000000 0.000000\n0.000000 9.243234 0.000000\n0.000000 0.035036 11.193354\nAg H C S O F\n8 64 32 24 24 24\ndirect\n0.754912 0.757536 0.247902 Ag\n0.253693 0.738340 0.162320 Ag\n0.254912 0.242464 0.252098 Ag\n0.245088 0.242464 0.752098 Ag\n0.753693 0.261660 0.337680 Ag\n0.745088 0.757536 0.747902 Ag\n0.246307 0.738340 0.662320 Ag\n0.746307 0.261660 0.837680 Ag\n0.260236 0.959874 0.437645 H\n0.389970 0.072544 0.781215 H\n0.576389 0.663261 0.528547 H\n0.108578 0.884054 0.234995 H\n0.391643 0.402243 0.332552 H\n0.321152 0.530238 0.457518 H\n0.376224 0.022217 0.627848 H\n0.391422 0.884054 0.734995 H\n0.094507 0.702138 0.550688 H\n0.892957 0.427785 0.864555 H\n0.107043 0.572215 0.135445 H\n0.111463 0.889999 0.573398 H\n0.589544 0.785782 0.650280 H\n0.923611 0.663261 0.028547 H\n0.594507 0.297862 0.949312 H\n0.905493 0.297862 0.449312 H\n0.878068 0.486462 0.713082 H\n0.245053 0.462329 0.470358 H\n0.678848 0.469762 0.542482 H\n0.110030 0.072544 0.281215 H\n0.815863 0.974253 0.544465 H\n0.239764 0.959874 0.937645 H\n0.076389 0.336739 0.971453 H\n0.611463 0.110001 0.926602 H\n0.254947 0.462329 0.970358 H\n0.121932 0.513538 0.286918 H\n0.739764 0.040126 0.562355 H\n0.608578 0.115946 0.265005 H\n0.410456 0.214218 0.349720 H\n0.423611 0.336739 0.471453 H\n0.184137 0.025747 0.455535 H\n0.910456 0.785782 0.150280 H\n0.106279 0.381420 0.175485 H\n0.745053 0.537671 0.029642 H\n0.607043 0.427785 0.364555 H\n0.621932 0.486462 0.213082 H\n0.089544 0.214218 0.849720 H\n0.178848 0.530238 0.957518 H\n0.610030 0.927456 0.218785 H\n0.083056 0.829154 0.430726 H\n0.606279 0.618580 0.324515 H\n0.893721 0.618580 0.824515 H\n0.754947 0.537671 0.529642 H\n0.876224 0.977783 0.872152 H\n0.891422 0.115946 0.765005 H\n0.405493 0.702138 0.050688 H\n0.760236 0.040126 0.062355 H\n0.891643 0.597757 0.167448 H\n0.916944 0.170846 0.569274 H\n0.392957 0.572215 0.635445 H\n0.123776 0.022217 0.127848 H\n0.583056 0.170846 0.069274 H\n0.608357 0.597757 0.667448 H\n0.378068 0.513538 0.786918 H\n0.821152 0.469762 0.042482 H\n0.684137 0.974253 0.044465 H\n0.393721 0.381420 0.675485 H\n0.416944 0.829154 0.930726 H\n0.388537 0.889999 0.073398 H\n0.888537 0.110001 0.426602 H\n0.623776 0.977783 0.372152 H\n0.889970 0.927456 0.718785 H\n0.315863 0.025747 0.955535 H\n0.108357 0.402243 0.832552 H\n0.611162 0.198279 0.991669 C\n0.129451 0.990483 0.221752 C\n0.051834 0.277641 0.528653 C\n0.870549 0.009517 0.778248 C\n0.707478 0.553440 0.501545 C\n0.370549 0.990483 0.721752 C\n0.388838 0.801721 0.008331 C\n0.888838 0.198279 0.491669 C\n0.448166 0.277641 0.028653 C\n0.111162 0.801721 0.508331 C\n0.954885 0.219524 0.132177 C\n0.626971 0.512666 0.308066 C\n0.873029 0.512666 0.808066 C\n0.126971 0.487334 0.191934 C\n0.551834 0.722359 0.971347 C\n0.894028 0.688559 0.104449 C\n0.292522 0.446560 0.498455 C\n0.454885 0.780476 0.367823 C\n0.605972 0.688559 0.604449 C\n0.212427 0.943843 0.411767 C\n0.792522 0.553440 0.001545 C\n0.207478 0.446560 0.998455 C\n0.105972 0.311441 0.895551 C\n0.948166 0.722359 0.471347 C\n0.712427 0.056157 0.088233 C\n0.394028 0.311441 0.395551 C\n0.787573 0.056157 0.588233 C\n0.045115 0.780476 0.867823 C\n0.373029 0.487334 0.691934 C\n0.629451 0.009517 0.278248 C\n0.545115 0.219524 0.632177 C\n0.287573 0.943843 0.911767 C\n0.817840 0.729984 0.051688 S\n0.792143 0.523075 0.840056 S\n0.317840 0.270016 0.448312 S\n0.789354 0.021915 0.749216 S\n0.210646 0.978085 0.250784 S\n0.188483 0.765480 0.460517 S\n0.635985 0.696016 0.965939 S\n0.289354 0.978085 0.750784 S\n0.135985 0.303984 0.534061 S\n0.364015 0.303984 0.034061 S\n0.707857 0.523075 0.340056 S\n0.688483 0.234520 0.039483 S\n0.682160 0.729984 0.551688 S\n0.864015 0.696016 0.465939 S\n0.629251 0.192126 0.621367 S\n0.811517 0.234520 0.539483 S\n0.292143 0.476925 0.659944 S\n0.207857 0.476925 0.159944 S\n0.311517 0.765480 0.960517 S\n0.710646 0.021915 0.249216 S\n0.129251 0.807874 0.878633 S\n0.182160 0.270016 0.948312 S\n0.870749 0.192126 0.121367 S\n0.370749 0.807874 0.378633 S\n0.637711 0.041135 0.655091 O\n0.137711 0.958865 0.844909 O\n0.653642 0.297791 0.706856 O\n0.362289 0.958865 0.344909 O\n0.857801 0.227310 0.996682 O\n0.356244 0.451357 0.076578 O\n0.846033 0.721331 0.589921 O\n0.642199 0.227310 0.496682 O\n0.862289 0.041135 0.155091 O\n0.656335 0.809509 0.882555 O\n0.346358 0.702209 0.293144 O\n0.156335 0.190491 0.617445 O\n0.346033 0.278669 0.910079 O\n0.343665 0.190491 0.117445 O\n0.846358 0.297791 0.206856 O\n0.653967 0.721331 0.089921 O\n0.143756 0.451357 0.576578 O\n0.643756 0.548643 0.923422 O\n0.142199 0.772690 0.003318 O\n0.856244 0.548643 0.423422 O\n0.843665 0.809509 0.382555 O\n0.357801 0.772690 0.503318 O\n0.153642 0.702209 0.793144 O\n0.153967 0.278669 0.410079 O\n0.974477 0.698499 0.363137 F\n0.484813 0.868492 0.445221 F\n0.524107 0.190856 0.743687 F\n0.470115 0.641196 0.395528 F\n0.515187 0.131508 0.554779 F\n0.015187 0.868492 0.945221 F\n0.538030 0.859874 0.005026 F\n0.038030 0.140126 0.494974 F\n0.024107 0.809144 0.756313 F\n0.025523 0.301501 0.636863 F\n0.474477 0.301501 0.136863 F\n0.975893 0.190856 0.243687 F\n0.526458 0.630154 0.051661 F\n0.529885 0.358804 0.604472 F\n0.026458 0.369846 0.448339 F\n0.473542 0.369846 0.948339 F\n0.461970 0.140126 0.994974 F\n0.525523 0.698499 0.863137 F\n0.029885 0.641196 0.895528 F\n0.973542 0.630154 0.551661 F\n0.475893 0.809144 0.256313 F\n0.984813 0.131508 0.054779 F\n0.961970 0.859874 0.505026 F\n0.970115 0.358804 0.104472 F\n",
"nsites": 176,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "Ag-C-F-H-O-S",
"density": 2.135782194472062,
"density_atomic": 0.07748967908095677,
"volume": 2271.270214142006,
"volume_molar": 7.7715391667946045,
"formula_full": "Ag8 H64 C32 S24 O24 F24",
"formula_reduced": "AgH8C4S3(OF)3",
"formula_anonymous": "AB3C3D3E4F8",
"energy": -930.98631725,
"energy_per_atom": -5.289694984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -903.41031725,
"band_gap": 3.4096,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007238,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.361000Z",
"spacegroup": 14
},
{
"id": "mp-600205",
"created_at": "2022-09-04T14:48:23.236316Z",
"structure_string": "H80 C40 Se8 S16 N24 Cl8\n1.0\n9.060123 0.000000 0.000000\n0.000000 11.717856 0.000000\n0.000000 0.000000 22.306990\nH C Se S N Cl\n80 40 8 16 24 8\ndirect\n0.407160 0.973952 0.337375 H\n0.592840 0.473952 0.162625 H\n0.298919 0.291700 0.102663 H\n0.710610 0.769945 0.317225 H\n0.651220 0.513082 0.882221 H\n0.709857 0.523390 0.292881 H\n0.790143 0.023390 0.292881 H\n0.041923 0.166614 0.810920 H\n0.789390 0.269945 0.317225 H\n0.458077 0.833386 0.310920 H\n0.345424 0.857786 0.144436 H\n0.845424 0.642214 0.855564 H\n0.949137 0.864081 0.110076 H\n0.843794 0.058812 0.750834 H\n0.343794 0.441188 0.249166 H\n0.897662 0.927947 0.785557 H\n0.345424 0.642214 0.644436 H\n0.798919 0.208300 0.897337 H\n0.092840 0.473952 0.337375 H\n0.709857 0.976610 0.792881 H\n0.848780 0.486918 0.382221 H\n0.201081 0.791700 0.102663 H\n0.050863 0.135919 0.889924 H\n0.848780 0.013082 0.882221 H\n0.907160 0.973952 0.162625 H\n0.154576 0.357786 0.144436 H\n0.289390 0.269945 0.182775 H\n0.550863 0.135919 0.610076 H\n0.958077 0.666614 0.689080 H\n0.102338 0.072053 0.214443 H\n0.156206 0.558812 0.749166 H\n0.102338 0.427947 0.714443 H\n0.290143 0.476610 0.707119 H\n0.710610 0.730055 0.817225 H\n0.449137 0.864081 0.389924 H\n0.154576 0.142214 0.644436 H\n0.592840 0.026048 0.662625 H\n0.949137 0.635919 0.610076 H\n0.397662 0.572053 0.214443 H\n0.041923 0.333386 0.310920 H\n0.654576 0.357786 0.355564 H\n0.550863 0.364081 0.110076 H\n0.701081 0.708300 0.897337 H\n0.210610 0.730055 0.682775 H\n0.151220 0.986918 0.117779 H\n0.407160 0.526048 0.837375 H\n0.298919 0.208300 0.602663 H\n0.449137 0.635919 0.889924 H\n0.789390 0.230055 0.817225 H\n0.050863 0.364081 0.389924 H\n0.790143 0.476610 0.792881 H\n0.151220 0.513082 0.617779 H\n0.348780 0.486918 0.117779 H\n0.397662 0.927947 0.714443 H\n0.092840 0.026048 0.837375 H\n0.343794 0.058812 0.749166 H\n0.201081 0.708300 0.602663 H\n0.209857 0.976610 0.707119 H\n0.656206 0.558812 0.750834 H\n0.348780 0.013082 0.617779 H\n0.602338 0.072053 0.285557 H\n0.654576 0.142214 0.855564 H\n0.798919 0.291700 0.397337 H\n0.458077 0.666614 0.810920 H\n0.156206 0.941188 0.249166 H\n0.209857 0.523390 0.207119 H\n0.845424 0.857786 0.355564 H\n0.289390 0.230055 0.682775 H\n0.907160 0.526048 0.662625 H\n0.290143 0.023390 0.207119 H\n0.541923 0.333386 0.189080 H\n0.602338 0.427947 0.785557 H\n0.541923 0.166614 0.689080 H\n0.651220 0.986918 0.382221 H\n0.701081 0.791700 0.397337 H\n0.210610 0.769945 0.182775 H\n0.958077 0.833386 0.189080 H\n0.656206 0.941188 0.250834 H\n0.843794 0.441188 0.250834 H\n0.897662 0.572053 0.285557 H\n0.378097 0.255984 0.842445 C\n0.878097 0.255984 0.657555 C\n0.378097 0.244016 0.342445 C\n0.024640 0.398330 0.345483 C\n0.947435 0.573106 0.103421 C\n0.174449 0.997082 0.210574 C\n0.024640 0.101670 0.845483 C\n0.052565 0.426894 0.896579 C\n0.825551 0.497082 0.289426 C\n0.621903 0.744016 0.157555 C\n0.975360 0.898330 0.154517 C\n0.269916 0.329938 0.145929 C\n0.674449 0.997082 0.289426 C\n0.524640 0.398330 0.154517 C\n0.475360 0.601670 0.845483 C\n0.230084 0.670062 0.645929 C\n0.825551 0.002918 0.789426 C\n0.975360 0.601670 0.654517 C\n0.621903 0.755984 0.657555 C\n0.269916 0.170062 0.645929 C\n0.947435 0.926894 0.603421 C\n0.524640 0.101670 0.654517 C\n0.674449 0.502918 0.789426 C\n0.325551 0.002918 0.710574 C\n0.230084 0.829938 0.145929 C\n0.052565 0.073106 0.396579 C\n0.475360 0.898330 0.345483 C\n0.769916 0.329938 0.354071 C\n0.174449 0.502918 0.710574 C\n0.552565 0.073106 0.103421 C\n0.878097 0.244016 0.157555 C\n0.121903 0.755984 0.842445 C\n0.769916 0.170062 0.854071 C\n0.730084 0.670062 0.854071 C\n0.325551 0.497082 0.210574 C\n0.121903 0.744016 0.342445 C\n0.552565 0.426894 0.603421 C\n0.447435 0.573106 0.396579 C\n0.730084 0.829938 0.354071 C\n0.447435 0.926894 0.896579 C\n0.339725 0.120107 0.464055 Se\n0.339725 0.379893 0.964055 Se\n0.839725 0.120107 0.035945 Se\n0.839725 0.379893 0.535945 Se\n0.660275 0.879893 0.535945 Se\n0.660275 0.620107 0.035945 Se\n0.160275 0.879893 0.964055 Se\n0.160275 0.620107 0.464055 Se\n0.128350 0.789616 0.413255 S\n0.086655 0.128035 0.464177 S\n0.586655 0.371965 0.535823 S\n0.913345 0.871965 0.535823 S\n0.128350 0.710384 0.913255 S\n0.871650 0.289616 0.086745 S\n0.086655 0.371965 0.964177 S\n0.413345 0.871965 0.964177 S\n0.371650 0.289616 0.413255 S\n0.586655 0.128035 0.035823 S\n0.913345 0.628035 0.035823 S\n0.413345 0.628035 0.464177 S\n0.628350 0.789616 0.086745 S\n0.371650 0.210384 0.913255 S\n0.628350 0.710384 0.586745 S\n0.871650 0.210384 0.586745 S\n0.365668 0.067722 0.655077 N\n0.526156 0.463920 0.651277 N\n0.616876 0.783954 0.708344 N\n0.383124 0.216046 0.291656 N\n0.026156 0.463920 0.848723 N\n0.634332 0.932278 0.344923 N\n0.365668 0.432278 0.155077 N\n0.026156 0.036080 0.348723 N\n0.526156 0.036080 0.151277 N\n0.383124 0.283954 0.791656 N\n0.865668 0.432278 0.344923 N\n0.134332 0.567722 0.655077 N\n0.634332 0.567722 0.844923 N\n0.883124 0.283954 0.708344 N\n0.883124 0.216046 0.208344 N\n0.116876 0.783954 0.791656 N\n0.616876 0.716046 0.208344 N\n0.973844 0.536080 0.151277 N\n0.473844 0.963920 0.848723 N\n0.473844 0.536080 0.348723 N\n0.116876 0.716046 0.291656 N\n0.134332 0.932278 0.155077 N\n0.865668 0.067722 0.844923 N\n0.973844 0.963920 0.651277 N\n0.826101 0.589261 0.459562 Cl\n0.173899 0.410739 0.540438 Cl\n0.826101 0.910739 0.959562 Cl\n0.173899 0.089261 0.040438 Cl\n0.326101 0.910739 0.540438 Cl\n0.673899 0.410739 0.959562 Cl\n0.326101 0.589261 0.040438 Cl\n0.673899 0.089261 0.459562 Cl\n",
"nsites": 176,
"nelements": 6,
"elements": [
"H",
"C",
"Se",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-S-Se",
"density": 1.6306280823277204,
"density_atomic": 0.07431721817030804,
"volume": 2368.22642629965,
"volume_molar": 8.10329141518651,
"formula_full": "H80 C40 Se8 S16 N24 Cl8",
"formula_reduced": "H10C5SeS2N3Cl",
"formula_anonymous": "ABC2D3E5F10",
"energy": -984.1137285,
"energy_per_atom": -5.591555275568182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -958.7137285,
"band_gap": 2.446,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0066869,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:29.875000Z",
"spacegroup": 61
},
{
"id": "mp-699602",
"created_at": "2022-09-04T14:40:18.004295Z",
"structure_string": "Li24 Mo16 P24 O112\n1.0\n8.219223 0.000000 0.000000\n0.000000 15.364032 0.000000\n0.000000 4.100885 17.781033\nLi Mo P O\n24 16 24 112\ndirect\n0.769335 0.116384 0.713242 Li\n0.974922 0.370868 0.341672 Li\n0.868867 0.762037 0.919698 Li\n0.368867 0.237963 0.580302 Li\n0.631133 0.762037 0.419698 Li\n0.944986 0.432126 0.143250 Li\n0.474922 0.629132 0.158328 Li\n0.025078 0.629132 0.658328 Li\n0.269335 0.883616 0.786758 Li\n0.431764 0.271566 0.732132 Li\n0.171587 0.166074 0.353801 Li\n0.444986 0.567874 0.356750 Li\n0.131133 0.237963 0.080302 Li\n0.525078 0.370868 0.841672 Li\n0.068236 0.271566 0.232132 Li\n0.671587 0.833926 0.146199 Li\n0.328413 0.166074 0.853801 Li\n0.055014 0.567874 0.856750 Li\n0.931764 0.728434 0.767868 Li\n0.730665 0.116384 0.213242 Li\n0.828413 0.833926 0.646199 Li\n0.230665 0.883616 0.286758 Li\n0.568236 0.728434 0.267868 Li\n0.555014 0.432126 0.643250 Li\n0.012365 0.325019 0.917283 Mo\n0.483153 0.844771 0.956903 Mo\n0.485847 0.577535 0.855186 Mo\n0.487635 0.325019 0.417283 Mo\n0.514153 0.422465 0.144814 Mo\n0.985847 0.422465 0.644814 Mo\n0.046603 0.977205 0.150304 Mo\n0.453397 0.977205 0.650304 Mo\n0.983153 0.155229 0.543097 Mo\n0.987635 0.674981 0.082717 Mo\n0.512365 0.674981 0.582717 Mo\n0.516847 0.155229 0.043097 Mo\n0.014153 0.577535 0.355186 Mo\n0.016847 0.844771 0.456903 Mo\n0.953397 0.022795 0.849696 Mo\n0.546603 0.022795 0.349696 Mo\n0.696264 0.293571 0.587638 P\n0.270957 0.467392 0.749923 P\n0.303736 0.706429 0.412362 P\n0.847156 0.890679 0.018869 P\n0.860620 0.622641 0.512510 P\n0.152844 0.109321 0.981131 P\n0.298642 0.797470 0.128311 P\n0.196264 0.706429 0.912362 P\n0.639380 0.622641 0.012510 P\n0.689442 0.885239 0.794178 P\n0.360620 0.377359 0.987490 P\n0.189442 0.114761 0.705822 P\n0.770957 0.532608 0.750077 P\n0.347156 0.109321 0.481131 P\n0.803736 0.293571 0.087638 P\n0.729043 0.532608 0.250077 P\n0.229043 0.467392 0.249923 P\n0.701358 0.202530 0.871689 P\n0.310558 0.114761 0.205822 P\n0.139380 0.377359 0.487490 P\n0.652844 0.890679 0.518869 P\n0.201358 0.797470 0.628311 P\n0.810558 0.885239 0.294178 P\n0.798642 0.202530 0.371689 P\n0.545188 0.243446 0.832277 O\n0.042243 0.718919 0.863415 O\n0.330438 0.553291 0.773395 O\n0.889692 0.568785 0.451601 O\n0.534377 0.707216 0.001105 O\n0.417959 0.937858 0.339838 O\n0.327592 0.839674 0.044260 O\n0.998748 0.559669 0.119234 O\n0.389692 0.431215 0.048399 O\n0.016965 0.098024 0.742576 O\n0.049435 0.953150 0.412056 O\n0.662912 0.865586 0.030001 O\n0.169562 0.553291 0.273395 O\n0.636075 0.973891 0.454508 O\n0.457757 0.718919 0.363415 O\n0.363925 0.026109 0.545492 O\n0.677155 0.651547 0.502094 O\n0.983035 0.901976 0.257424 O\n0.572569 0.672116 0.803828 O\n0.136075 0.026109 0.045492 O\n0.154487 0.504364 0.681959 O\n0.721439 0.134069 0.332027 O\n0.072569 0.327884 0.696172 O\n0.863925 0.973891 0.954508 O\n0.280488 0.622098 0.894727 O\n0.845725 0.319290 0.003606 O\n0.172408 0.839674 0.544260 O\n0.808335 0.209813 0.607614 O\n0.801865 0.835232 0.752179 O\n0.542243 0.281081 0.636585 O\n0.498748 0.440331 0.380766 O\n0.674385 0.282000 0.367344 O\n0.833813 0.707972 0.136390 O\n0.166187 0.292028 0.863610 O\n0.110308 0.431215 0.548399 O\n0.168410 0.168846 0.622236 O\n0.454812 0.756554 0.167723 O\n0.654275 0.319290 0.503606 O\n0.191665 0.790187 0.392386 O\n0.825615 0.282000 0.867344 O\n0.549435 0.046850 0.087944 O\n0.672408 0.160326 0.955740 O\n0.406548 0.404273 0.735074 O\n0.950565 0.046850 0.587944 O\n0.322845 0.348453 0.497906 O\n0.780488 0.377902 0.605273 O\n0.954812 0.243446 0.332277 O\n0.345725 0.680710 0.496394 O\n0.761669 0.979377 0.795045 O\n0.895870 0.563695 0.591195 O\n0.889734 0.907349 0.097943 O\n0.427431 0.327884 0.196172 O\n0.082041 0.937858 0.839838 O\n0.177155 0.348453 0.997906 O\n0.691665 0.209813 0.107614 O\n0.395870 0.436305 0.908805 O\n0.162912 0.134414 0.469999 O\n0.965623 0.707216 0.501105 O\n0.582041 0.062142 0.660162 O\n0.516965 0.901976 0.757424 O\n0.050316 0.186476 0.996996 O\n0.261669 0.020623 0.704955 O\n0.001252 0.440331 0.880766 O\n0.325615 0.718000 0.632656 O\n0.389734 0.092651 0.402057 O\n0.698135 0.835232 0.252179 O\n0.483035 0.098024 0.242576 O\n0.450565 0.953150 0.912056 O\n0.906548 0.595727 0.764926 O\n0.308335 0.790187 0.892386 O\n0.093452 0.404273 0.235074 O\n0.301865 0.164768 0.747821 O\n0.666187 0.707972 0.636390 O\n0.104130 0.436305 0.408805 O\n0.837088 0.865586 0.530001 O\n0.604130 0.563695 0.091195 O\n0.465623 0.292784 0.998895 O\n0.337088 0.134414 0.969999 O\n0.957757 0.281081 0.136585 O\n0.333813 0.292028 0.363610 O\n0.827592 0.160326 0.455740 O\n0.668410 0.831154 0.877764 O\n0.449684 0.186476 0.496996 O\n0.345513 0.504364 0.181959 O\n0.778561 0.134069 0.832027 O\n0.174385 0.718000 0.132656 O\n0.278561 0.865931 0.667973 O\n0.822845 0.651547 0.002094 O\n0.198135 0.164768 0.247821 O\n0.927431 0.672116 0.303828 O\n0.610266 0.907349 0.597943 O\n0.550316 0.813524 0.503004 O\n0.654487 0.495636 0.818041 O\n0.034377 0.292784 0.498895 O\n0.917959 0.062142 0.160162 O\n0.501252 0.559669 0.619234 O\n0.593452 0.595727 0.264926 O\n0.219512 0.622098 0.394727 O\n0.110266 0.092651 0.902057 O\n0.331590 0.168846 0.122236 O\n0.154275 0.680710 0.996394 O\n0.669562 0.446709 0.226605 O\n0.221439 0.865931 0.167973 O\n0.831590 0.831154 0.377764 O\n0.610308 0.568785 0.951601 O\n0.830438 0.446709 0.726605 O\n0.949684 0.813524 0.003004 O\n0.738331 0.979377 0.295045 O\n0.719512 0.377902 0.105273 O\n0.845513 0.495636 0.318041 O\n0.045188 0.756554 0.667723 O\n0.238331 0.020623 0.204955 O\n",
"nsites": 176,
"nelements": 4,
"elements": [
"Li",
"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 3.133337188355174,
"density_atomic": 0.07838260865034621,
"volume": 2245.3960518858366,
"volume_molar": 7.683006299093621,
"formula_full": "Li24 Mo16 P24 O112",
"formula_reduced": "Li3Mo2P3O14",
"formula_anonymous": "A2B3C3D14",
"energy": -1330.40442749,
"energy_per_atom": -7.5591160652840905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1202.22842749,
"band_gap": 1.2828000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0075114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.165000Z",
"spacegroup": 14
},
{
"id": "mp-1200227",
"created_at": "2022-09-04T14:42:19.984542Z",
"structure_string": "Li4 Si16 H108 C36 O12\n1.0\n16.537349 0.000000 0.000000\n0.000000 9.955833 0.000000\n0.000000 3.212061 12.711910\nLi Si H C O\n4 16 108 36 12\ndirect\n0.249079 0.293560 0.923847 Li\n0.749079 0.706440 0.576153 Li\n0.750921 0.706440 0.076153 Li\n0.250921 0.293560 0.423847 Li\n0.128373 0.235741 0.110699 Si\n0.628373 0.764259 0.389301 Si\n0.871627 0.764259 0.889301 Si\n0.371627 0.235741 0.610699 Si\n0.283248 0.495944 0.064833 Si\n0.783248 0.504056 0.435167 Si\n0.716752 0.504056 0.935167 Si\n0.216752 0.495944 0.564833 Si\n0.335380 0.139321 0.129899 Si\n0.835380 0.860679 0.370101 Si\n0.664620 0.860679 0.870101 Si\n0.164620 0.139321 0.629899 Si\n0.247991 0.290682 0.188596 Si\n0.747991 0.709318 0.311404 Si\n0.752009 0.709318 0.811404 Si\n0.252009 0.290682 0.688596 Si\n0.044016 0.437893 0.131253 H\n0.544016 0.562107 0.368747 H\n0.955984 0.562107 0.868747 H\n0.455984 0.437893 0.631253 H\n0.029115 0.288974 0.236466 H\n0.529115 0.711026 0.263534 H\n0.970885 0.711026 0.763534 H\n0.470885 0.288974 0.736466 H\n0.980994 0.299108 0.114231 H\n0.480994 0.700892 0.385769 H\n0.019006 0.700892 0.885769 H\n0.519006 0.299108 0.614231 H\n0.040310 0.031136 0.112451 H\n0.540310 0.968864 0.387549 H\n0.959690 0.968864 0.887549 H\n0.459690 0.031136 0.612451 H\n0.102037 0.999560 0.226588 H\n0.602037 0.000440 0.273412 H\n0.897963 0.000440 0.773412 H\n0.397963 0.999560 0.726588 H\n0.144685 0.988375 0.104028 H\n0.644685 0.011625 0.395972 H\n0.855315 0.011625 0.895972 H\n0.355315 0.988375 0.604028 H\n0.223346 0.724808 0.974499 H\n0.723346 0.275192 0.525501 H\n0.776654 0.275192 0.025501 H\n0.276654 0.724808 0.474499 H\n0.192416 0.674962 0.108016 H\n0.692416 0.325038 0.391984 H\n0.807584 0.325038 0.891984 H\n0.307584 0.674962 0.608016 H\n0.146331 0.596918 0.013531 H\n0.646331 0.403082 0.486469 H\n0.853669 0.403082 0.986469 H\n0.353669 0.596918 0.513531 H\n0.428252 0.507662 0.120856 H\n0.928252 0.492338 0.379144 H\n0.571748 0.492338 0.879144 H\n0.071748 0.507662 0.620856 H\n0.363024 0.608399 0.180277 H\n0.863024 0.391601 0.319723 H\n0.636976 0.391601 0.819723 H\n0.136976 0.608399 0.680277 H\n0.394155 0.673667 0.047890 H\n0.894155 0.326333 0.452110 H\n0.605845 0.326333 0.952110 H\n0.105845 0.673667 0.547890 H\n0.482257 0.110156 0.096042 H\n0.982257 0.889844 0.403958 H\n0.517743 0.889844 0.903958 H\n0.017743 0.110156 0.596042 H\n0.468927 0.208782 0.190665 H\n0.968927 0.791218 0.309335 H\n0.531073 0.791218 0.809335 H\n0.031073 0.208782 0.690665 H\n0.453094 0.288132 0.054537 H\n0.953094 0.711868 0.445463 H\n0.546906 0.711868 0.945463 H\n0.046906 0.288132 0.554537 H\n0.275121 0.909613 0.222910 H\n0.775121 0.090387 0.277090 H\n0.724879 0.090387 0.777090 H\n0.224879 0.909613 0.722910 H\n0.351429 0.964834 0.299254 H\n0.851429 0.035166 0.200746 H\n0.648571 0.035166 0.700746 H\n0.148571 0.964834 0.799254 H\n0.379748 0.890466 0.195027 H\n0.879748 0.109534 0.304973 H\n0.620252 0.109534 0.804973 H\n0.120252 0.890466 0.695027 H\n0.009921 0.282181 0.946539 H\n0.509921 0.717819 0.553461 H\n0.990079 0.717819 0.053461 H\n0.490079 0.282181 0.446539 H\n0.069985 0.168825 0.891314 H\n0.569985 0.831175 0.608686 H\n0.930015 0.831175 0.108686 H\n0.430015 0.168825 0.391314 H\n0.072731 0.352158 0.835385 H\n0.572731 0.647842 0.664615 H\n0.927269 0.647842 0.164615 H\n0.427269 0.352158 0.335385 H\n0.298374 0.654813 0.832492 H\n0.798374 0.345187 0.667508 H\n0.701626 0.345187 0.167508 H\n0.201626 0.654813 0.332492 H\n0.351439 0.518161 0.794414 H\n0.851439 0.481839 0.705586 H\n0.648561 0.481839 0.205586 H\n0.148561 0.518161 0.294414 H\n0.396935 0.605006 0.884431 H\n0.896935 0.394994 0.615569 H\n0.603065 0.394994 0.115569 H\n0.103065 0.605006 0.384431 H\n0.400935 0.073228 0.915928 H\n0.900935 0.926772 0.584072 H\n0.599065 0.926772 0.084072 H\n0.099065 0.073228 0.415928 H\n0.303249 0.004739 0.898561 H\n0.803249 0.995261 0.601439 H\n0.696751 0.995261 0.101439 H\n0.196751 0.004739 0.398561 H\n0.360881 0.931401 0.014115 H\n0.860881 0.068599 0.485885 H\n0.639119 0.068599 0.985885 H\n0.139119 0.931401 0.514115 H\n0.068294 0.271238 0.909536 C\n0.568294 0.728762 0.590464 C\n0.931706 0.728762 0.090464 C\n0.431706 0.271238 0.409536 C\n0.339568 0.566055 0.860093 C\n0.839568 0.433945 0.639907 C\n0.660432 0.433945 0.139907 C\n0.160432 0.566055 0.360093 C\n0.345260 0.028491 0.956835 C\n0.845260 0.971509 0.543165 C\n0.654740 0.971509 0.043165 C\n0.154740 0.028491 0.456835 C\n0.037086 0.324627 0.150703 C\n0.537086 0.675373 0.349297 C\n0.962914 0.675373 0.849297 C\n0.462914 0.324627 0.650703 C\n0.101531 0.045568 0.141328 C\n0.601531 0.954432 0.358672 C\n0.898469 0.954432 0.858672 C\n0.398469 0.045568 0.641328 C\n0.203525 0.636020 0.037667 C\n0.703525 0.363980 0.462333 C\n0.796475 0.363980 0.962333 C\n0.296475 0.636020 0.537667 C\n0.376348 0.578739 0.106483 C\n0.876348 0.421261 0.393517 C\n0.623652 0.421261 0.893517 C\n0.123652 0.578739 0.606483 C\n0.445318 0.192095 0.116359 C\n0.945318 0.807905 0.383641 C\n0.554682 0.807905 0.883641 C\n0.054682 0.192095 0.616359 C\n0.335002 0.958571 0.219174 C\n0.835002 0.041429 0.280826 C\n0.664998 0.041429 0.780826 C\n0.164998 0.958571 0.719174 C\n0.135165 0.287542 0.975276 O\n0.635165 0.712458 0.524724 O\n0.864835 0.712458 0.024724 O\n0.364835 0.287542 0.475276 O\n0.304375 0.462667 0.944285 O\n0.804375 0.537333 0.555715 O\n0.695625 0.537333 0.055715 O\n0.195625 0.462667 0.444285 O\n0.306375 0.124587 0.006534 O\n0.806375 0.875413 0.493466 O\n0.693625 0.875413 0.993466 O\n0.193625 0.124587 0.506534 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Li",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-H-Li-O-Si",
"density": 0.9603113329848705,
"density_atomic": 0.08409271292967031,
"volume": 2092.9280774565445,
"volume_molar": 7.161311069886076,
"formula_full": "Li4 Si16 H108 C36 O12",
"formula_reduced": "LiSi4H27(C3O)3",
"formula_anonymous": "AB3C4D9E27",
"energy": -924.04686113,
"energy_per_atom": -5.2502662564204545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -915.80286113,
"band_gap": 3.276,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001952,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.077000Z",
"spacegroup": 14
},
{
"id": "mp-27578",
"created_at": "2022-09-04T14:40:43.463925Z",
"structure_string": "As16 S64 F96\n1.0\n13.694594 0.000000 0.000000\n0.000000 15.466880 0.000000\n0.000000 5.124774 15.847238\nAs S F\n16 64 96\ndirect\n0.033979 0.311337 0.413127 As\n0.533979 0.688663 0.086873 As\n0.966021 0.688663 0.586873 As\n0.466021 0.311337 0.913127 As\n0.037354 0.995609 0.746867 As\n0.537354 0.004391 0.753133 As\n0.962646 0.004391 0.253133 As\n0.462646 0.995609 0.246867 As\n0.055457 0.264051 0.932630 As\n0.555457 0.735949 0.567370 As\n0.944543 0.735949 0.067370 As\n0.444543 0.264051 0.432630 As\n0.228620 0.627227 0.364709 As\n0.728620 0.372773 0.135291 As\n0.771380 0.372773 0.635291 As\n0.271380 0.627227 0.864709 As\n0.177449 0.831986 0.636948 S\n0.677449 0.168014 0.863052 S\n0.822551 0.168014 0.363052 S\n0.322551 0.831986 0.136948 S\n0.302354 0.883353 0.673932 S\n0.802354 0.116647 0.826068 S\n0.697646 0.116647 0.326068 S\n0.197646 0.883353 0.173932 S\n0.344162 0.983204 0.567149 S\n0.844162 0.016796 0.932851 S\n0.655838 0.016796 0.432851 S\n0.155838 0.983204 0.067149 S\n0.218883 0.054968 0.523285 S\n0.718883 0.945032 0.976715 S\n0.781117 0.945032 0.476715 S\n0.281117 0.054968 0.023285 S\n0.226581 0.056239 0.400089 S\n0.726581 0.943761 0.099911 S\n0.773419 0.943761 0.599911 S\n0.273419 0.056239 0.900089 S\n0.174914 0.925915 0.421388 S\n0.674914 0.074085 0.078612 S\n0.825086 0.074085 0.578612 S\n0.325086 0.925915 0.921388 S\n0.301036 0.855705 0.466258 S\n0.801036 0.144295 0.033742 S\n0.698964 0.144295 0.533742 S\n0.198964 0.855705 0.966258 S\n0.260198 0.760938 0.576364 S\n0.760198 0.239062 0.923636 S\n0.739802 0.239062 0.423636 S\n0.239802 0.760938 0.076364 S\n0.136107 0.456547 0.067871 S\n0.636107 0.543453 0.432129 S\n0.863893 0.543453 0.932129 S\n0.363893 0.456547 0.567871 S\n0.067945 0.346747 0.152734 S\n0.567945 0.653253 0.347266 S\n0.932055 0.653253 0.847266 S\n0.432055 0.346747 0.652734 S\n0.184912 0.273342 0.213585 S\n0.684912 0.726658 0.286415 S\n0.815088 0.726658 0.786415 S\n0.315088 0.273342 0.713585 S\n0.276755 0.266937 0.117950 S\n0.776755 0.733063 0.382050 S\n0.723245 0.733063 0.882050 S\n0.223245 0.266937 0.617950 S\n0.405430 0.295068 0.167925 S\n0.905430 0.704932 0.332075 S\n0.594570 0.704932 0.832075 S\n0.094570 0.295068 0.667925 S\n0.379676 0.433521 0.127629 S\n0.879676 0.566479 0.372371 S\n0.620324 0.566479 0.872371 S\n0.120324 0.433521 0.627629 S\n0.285496 0.440136 0.220806 S\n0.785496 0.559864 0.279194 S\n0.714504 0.559864 0.779194 S\n0.214504 0.440136 0.720806 S\n0.169780 0.516906 0.158357 S\n0.669780 0.483094 0.341643 S\n0.830220 0.483094 0.841643 S\n0.330220 0.516906 0.658357 S\n0.037665 0.390419 0.469925 F\n0.537665 0.609581 0.030075 F\n0.962335 0.609581 0.530075 F\n0.462335 0.390419 0.969925 F\n0.134224 0.250405 0.472950 F\n0.634224 0.749595 0.027050 F\n0.865776 0.749595 0.527050 F\n0.365776 0.250405 0.972950 F\n0.115886 0.378853 0.336977 F\n0.615886 0.621147 0.163023 F\n0.884114 0.621147 0.663023 F\n0.384114 0.378853 0.836977 F\n0.952740 0.240104 0.487897 F\n0.452740 0.759896 0.012103 F\n0.047260 0.759896 0.512103 F\n0.547260 0.240104 0.987897 F\n0.932667 0.369046 0.353721 F\n0.432667 0.630954 0.146279 F\n0.067333 0.630954 0.646279 F\n0.567333 0.369046 0.853721 F\n0.031585 0.231745 0.354625 F\n0.531585 0.768255 0.145375 F\n0.968415 0.768255 0.645375 F\n0.468415 0.231745 0.854625 F\n0.052522 0.990149 0.854219 F\n0.552522 0.009851 0.645781 F\n0.947478 0.009851 0.145781 F\n0.447478 0.990149 0.354219 F\n0.157807 0.040443 0.723816 F\n0.657807 0.959557 0.776184 F\n0.842193 0.959557 0.276184 F\n0.342193 0.040443 0.223816 F\n0.916937 0.951627 0.768871 F\n0.416937 0.048373 0.731129 F\n0.083063 0.048373 0.231129 F\n0.583063 0.951627 0.268871 F\n0.085115 0.883933 0.769935 F\n0.585115 0.116067 0.730065 F\n0.914885 0.116067 0.230065 F\n0.414885 0.883933 0.269935 F\n0.990667 0.107778 0.723875 F\n0.490667 0.892222 0.776125 F\n0.009333 0.892222 0.276125 F\n0.509333 0.107778 0.223875 F\n0.022137 0.000889 0.639388 F\n0.522137 0.999111 0.860612 F\n0.977863 0.999111 0.360612 F\n0.477863 0.000889 0.139388 F\n0.001756 0.159346 0.932241 F\n0.501756 0.840654 0.567759 F\n0.998244 0.840654 0.067759 F\n0.498244 0.159346 0.432241 F\n0.159937 0.239542 0.880187 F\n0.659937 0.760458 0.619813 F\n0.840063 0.760458 0.119813 F\n0.340063 0.239542 0.380187 F\n0.109462 0.207376 0.032220 F\n0.609462 0.792624 0.467780 F\n0.890538 0.792624 0.967780 F\n0.390538 0.207376 0.532220 F\n0.000725 0.320659 0.833988 F\n0.500725 0.679341 0.666012 F\n0.999275 0.679341 0.166012 F\n0.499275 0.320659 0.333988 F\n0.949551 0.287674 0.985144 F\n0.449551 0.712326 0.514856 F\n0.050449 0.712326 0.014856 F\n0.550449 0.287674 0.485144 F\n0.107676 0.367682 0.935549 F\n0.607676 0.632318 0.564451 F\n0.892324 0.632318 0.064451 F\n0.392324 0.367682 0.435549 F\n0.211348 0.747070 0.339039 F\n0.711348 0.252930 0.160961 F\n0.788652 0.252930 0.660961 F\n0.288652 0.747070 0.839039 F\n0.100555 0.611957 0.369359 F\n0.600555 0.388043 0.130641 F\n0.899445 0.388043 0.630641 F\n0.399445 0.611957 0.869359 F\n0.226290 0.637196 0.254655 F\n0.726290 0.362804 0.245345 F\n0.773710 0.362804 0.745345 F\n0.273710 0.637196 0.754655 F\n0.231936 0.617555 0.474283 F\n0.731936 0.382445 0.025717 F\n0.768064 0.382445 0.525717 F\n0.268064 0.617555 0.974283 F\n0.356783 0.644853 0.358817 F\n0.856783 0.355147 0.141183 F\n0.643217 0.355147 0.641183 F\n0.143217 0.644853 0.858817 F\n0.246811 0.509144 0.389280 F\n0.746811 0.490856 0.110720 F\n0.753189 0.490856 0.610720 F\n0.253189 0.509144 0.889280 F\n",
"nsites": 176,
"nelements": 3,
"elements": [
"As",
"S",
"F"
],
"chemical_system": "As-F-S",
"density": 2.5104899627292894,
"density_atomic": 0.05243330219679835,
"volume": 3356.6453499231793,
"volume_molar": 11.485335669680023,
"formula_full": "As16 S64 F96",
"formula_reduced": "As(S2F3)2",
"formula_anonymous": "AB4C6",
"energy": -832.07383451,
"energy_per_atom": -4.727692241534091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -755.5298345099999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0081174,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.528000Z",
"spacegroup": 14
},
{
"id": "mp-601774",
"created_at": "2022-09-04T14:42:11.011777Z",
"structure_string": "H112 C32 N8 F24\n1.0\n8.614982 0.000000 0.000000\n0.000000 11.417196 0.000000\n0.000000 0.000000 15.092962\nH C N F\n112 32 8 24\ndirect\n0.266140 0.618835 0.039544 H\n0.672798 0.474118 0.139396 H\n0.041946 0.860664 0.428779 H\n0.531132 0.856042 0.190143 H\n0.958054 0.360664 0.071221 H\n0.458054 0.139336 0.928779 H\n0.360031 0.220596 0.618652 H\n0.875390 0.261858 0.629927 H\n0.763824 0.617747 0.937999 H\n0.375390 0.261858 0.870073 H\n0.031132 0.856042 0.309857 H\n0.875390 0.238142 0.129927 H\n0.612726 0.224094 0.516330 H\n0.672798 0.025882 0.639396 H\n0.257185 0.619588 0.681752 H\n0.139969 0.720596 0.618652 H\n0.366486 0.718439 0.262699 H\n0.046169 0.401862 0.704008 H\n0.098881 0.422529 0.902871 H\n0.242815 0.119588 0.681752 H\n0.360031 0.279404 0.118652 H\n0.025133 0.105931 0.044003 H\n0.252828 0.379969 0.698547 H\n0.453831 0.598138 0.204008 H\n0.766140 0.881165 0.960456 H\n0.098881 0.077471 0.402871 H\n0.247172 0.620031 0.198547 H\n0.887274 0.775906 0.016330 H\n0.531132 0.643958 0.690143 H\n0.974867 0.605931 0.455997 H\n0.112726 0.275906 0.483670 H\n0.474867 0.894069 0.544003 H\n0.974867 0.894069 0.955997 H\n0.124610 0.738142 0.370073 H\n0.766140 0.618835 0.460456 H\n0.247172 0.879969 0.698547 H\n0.598881 0.422529 0.597129 H\n0.633514 0.281561 0.737301 H\n0.901119 0.577471 0.097129 H\n0.827202 0.974118 0.139396 H\n0.639969 0.779404 0.381348 H\n0.233860 0.118835 0.039544 H\n0.133514 0.281561 0.762699 H\n0.639969 0.720596 0.881348 H\n0.860031 0.220596 0.881348 H\n0.736176 0.382253 0.437999 H\n0.139969 0.779404 0.118652 H\n0.266140 0.881165 0.539544 H\n0.046169 0.098138 0.204008 H\n0.953831 0.901862 0.795992 H\n0.172798 0.025882 0.860604 H\n0.468868 0.143958 0.809857 H\n0.242815 0.380412 0.181752 H\n0.401119 0.922529 0.902871 H\n0.387274 0.724094 0.983670 H\n0.742815 0.119588 0.818248 H\n0.546169 0.098138 0.295992 H\n0.546169 0.401862 0.795992 H\n0.453831 0.901862 0.704008 H\n0.752828 0.379969 0.801453 H\n0.263824 0.617747 0.562001 H\n0.525133 0.394069 0.955997 H\n0.763824 0.882253 0.437999 H\n0.387274 0.775906 0.483670 H\n0.733860 0.118835 0.460456 H\n0.252828 0.120031 0.198547 H\n0.958054 0.139336 0.571221 H\n0.968868 0.143958 0.690143 H\n0.133514 0.218439 0.262699 H\n0.366486 0.781561 0.762699 H\n0.612726 0.275906 0.016330 H\n0.257185 0.880412 0.181752 H\n0.747172 0.620031 0.301453 H\n0.031132 0.643958 0.809857 H\n0.757185 0.880412 0.318248 H\n0.953831 0.598138 0.295992 H\n0.401119 0.577471 0.402871 H\n0.757185 0.619588 0.818248 H\n0.327202 0.525882 0.860604 H\n0.327202 0.974118 0.360604 H\n0.236176 0.382253 0.062001 H\n0.458054 0.360664 0.428779 H\n0.541946 0.860664 0.071221 H\n0.598881 0.077471 0.097129 H\n0.474867 0.605931 0.044003 H\n0.112726 0.224094 0.983670 H\n0.541946 0.639336 0.571221 H\n0.866486 0.781561 0.737301 H\n0.736176 0.117747 0.937999 H\n0.624610 0.761858 0.629927 H\n0.733860 0.381165 0.960456 H\n0.633514 0.218439 0.237301 H\n0.866486 0.718439 0.237301 H\n0.525133 0.105931 0.455997 H\n0.887274 0.724094 0.516330 H\n0.124610 0.761858 0.870073 H\n0.752828 0.120031 0.301453 H\n0.025133 0.394069 0.544003 H\n0.041946 0.639336 0.928779 H\n0.375390 0.238142 0.370073 H\n0.742815 0.380412 0.318248 H\n0.233860 0.381165 0.539544 H\n0.236176 0.117747 0.562001 H\n0.624610 0.738142 0.129927 H\n0.827202 0.525882 0.639396 H\n0.747172 0.879969 0.801453 H\n0.468868 0.356042 0.309857 H\n0.263824 0.882253 0.062001 H\n0.860031 0.279404 0.381348 H\n0.968868 0.356042 0.190143 H\n0.901119 0.922529 0.597129 H\n0.172798 0.474118 0.360604 H\n0.123766 0.333421 0.541324 C\n0.376234 0.666579 0.041324 C\n0.876234 0.833421 0.958676 C\n0.639528 0.336808 0.796593 C\n0.360472 0.663192 0.203407 C\n0.749565 0.827582 0.378765 C\n0.123766 0.166579 0.041324 C\n0.468202 0.303544 0.370739 C\n0.249565 0.827582 0.121235 C\n0.531798 0.696456 0.629261 C\n0.623766 0.166579 0.458676 C\n0.968202 0.303544 0.129261 C\n0.750435 0.327582 0.378765 C\n0.860472 0.663192 0.296593 C\n0.031798 0.696456 0.870739 C\n0.876234 0.666579 0.458676 C\n0.531798 0.803544 0.129261 C\n0.139528 0.336808 0.703407 C\n0.860472 0.836808 0.796593 C\n0.749565 0.672418 0.878765 C\n0.139528 0.163192 0.203407 C\n0.376234 0.833421 0.541324 C\n0.750435 0.172418 0.878765 C\n0.360472 0.836808 0.703407 C\n0.250435 0.327582 0.121235 C\n0.249565 0.672418 0.621235 C\n0.623766 0.333421 0.958676 C\n0.031798 0.803544 0.370739 C\n0.468202 0.196456 0.870739 C\n0.250435 0.172418 0.621235 C\n0.968202 0.196456 0.629261 C\n0.639528 0.163192 0.296593 C\n0.120373 0.240256 0.123646 N\n0.879627 0.759744 0.876354 N\n0.879627 0.740256 0.376354 N\n0.379627 0.740256 0.123646 N\n0.620373 0.259744 0.876354 N\n0.620373 0.240256 0.376354 N\n0.120373 0.259744 0.623646 N\n0.379627 0.759744 0.623646 N\n0.389269 0.587915 0.825978 F\n0.517609 0.596417 0.402472 F\n0.017609 0.903583 0.597528 F\n0.110731 0.087915 0.825978 F\n0.251507 0.056546 0.405115 F\n0.248493 0.943454 0.905115 F\n0.389269 0.912085 0.325978 F\n0.517609 0.903583 0.902472 F\n0.982391 0.403583 0.902472 F\n0.248493 0.556546 0.405115 F\n0.482391 0.096417 0.097528 F\n0.748493 0.556546 0.094885 F\n0.482391 0.403583 0.597528 F\n0.889269 0.587915 0.674022 F\n0.017609 0.596417 0.097528 F\n0.110731 0.412085 0.325978 F\n0.748493 0.943454 0.594885 F\n0.751507 0.443454 0.594885 F\n0.251507 0.443454 0.905115 F\n0.982391 0.096417 0.402472 F\n0.751507 0.056546 0.094885 F\n0.610731 0.087915 0.674022 F\n0.610731 0.412085 0.174022 F\n0.889269 0.912085 0.174022 F\n",
"nsites": 176,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N",
"density": 1.1915467596844733,
"density_atomic": 0.11855622386418184,
"volume": 1484.5277140542687,
"volume_molar": 5.079565259179453,
"formula_full": "H112 C32 N8 F24",
"formula_reduced": "H14C4NF3",
"formula_anonymous": "AB3C4D14",
"energy": -902.23616455,
"energy_per_atom": -5.126341844034091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -888.2601645499999,
"band_gap": 7.0349,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.464000Z",
"spacegroup": 61
},
{
"id": "mp-1194781",
"created_at": "2022-09-04T14:45:13.903267Z",
"structure_string": "B40 H56 C40 S4 O12 F24\n1.0\n20.756265 0.000000 0.000000\n0.000000 8.933016 0.000000\n-2.533672 0.000000 11.598676\nB H C S O F\n40 56 40 4 12 24\ndirect\n0.348797 0.996174 0.809971 B\n0.651203 0.496174 0.690029 B\n0.651203 0.003826 0.190029 B\n0.348797 0.503826 0.309971 B\n0.322290 0.846803 0.711028 B\n0.677710 0.346803 0.788972 B\n0.677710 0.153197 0.288972 B\n0.322290 0.653197 0.211028 B\n0.308950 0.922220 0.569155 B\n0.691050 0.422220 0.930845 B\n0.691050 0.077780 0.430845 B\n0.308950 0.577780 0.069155 B\n0.328243 0.115599 0.580205 B\n0.671757 0.615599 0.919795 B\n0.671757 0.884401 0.419795 B\n0.328243 0.384401 0.080205 B\n0.425407 0.061298 0.787211 B\n0.574593 0.561298 0.712789 B\n0.574593 0.938702 0.212789 B\n0.425407 0.438702 0.287211 B\n0.407020 0.867295 0.777942 B\n0.592980 0.367295 0.722058 B\n0.592980 0.132705 0.222058 B\n0.407020 0.632705 0.277942 B\n0.382796 0.820010 0.627956 B\n0.617204 0.320010 0.872044 B\n0.617204 0.179990 0.372044 B\n0.382796 0.679990 0.127956 B\n0.385926 0.986888 0.547254 B\n0.614074 0.486888 0.952746 B\n0.614074 0.013112 0.452746 B\n0.385926 0.513112 0.047254 B\n0.412827 0.134902 0.645737 B\n0.587173 0.634902 0.854263 B\n0.587173 0.865098 0.354263 B\n0.412827 0.365098 0.145737 B\n0.447182 0.952698 0.675411 B\n0.552818 0.452698 0.824589 B\n0.552818 0.047302 0.324589 B\n0.447182 0.547302 0.175411 B\n0.338415 0.253428 0.756093 H\n0.661585 0.753428 0.743907 H\n0.661585 0.746572 0.243907 H\n0.338415 0.246572 0.256093 H\n0.331608 0.013503 0.897945 H\n0.668392 0.513503 0.602055 H\n0.668392 0.986497 0.102055 H\n0.331608 0.486497 0.397945 H\n0.262904 0.880820 0.498402 H\n0.737096 0.380820 0.001598 H\n0.737096 0.119180 0.501598 H\n0.262904 0.619180 0.998402 H\n0.297552 0.210624 0.522883 H\n0.702448 0.710624 0.977117 H\n0.702448 0.789376 0.477117 H\n0.297552 0.289376 0.022883 H\n0.460269 0.123083 0.865587 H\n0.539731 0.623083 0.634413 H\n0.539731 0.876917 0.134413 H\n0.460269 0.376917 0.365587 H\n0.432467 0.781739 0.850957 H\n0.567533 0.281739 0.649043 H\n0.567533 0.218261 0.149043 H\n0.432467 0.718261 0.350957 H\n0.391460 0.698274 0.592464 H\n0.608540 0.198274 0.907536 H\n0.608540 0.301726 0.407536 H\n0.391460 0.801726 0.092464 H\n0.397022 0.987585 0.453259 H\n0.602978 0.487585 0.046741 H\n0.602978 0.012415 0.546741 H\n0.397022 0.512415 0.953259 H\n0.438911 0.247547 0.626437 H\n0.561089 0.747547 0.873563 H\n0.561089 0.752453 0.373563 H\n0.438911 0.252453 0.126437 H\n0.503645 0.928155 0.673735 H\n0.496355 0.428155 0.826265 H\n0.496355 0.071845 0.326265 H\n0.503645 0.571845 0.173735 H\n0.231440 0.031135 0.866569 H\n0.768560 0.531135 0.633431 H\n0.768560 0.968865 0.133431 H\n0.231440 0.468865 0.366569 H\n0.115114 0.093818 0.864694 H\n0.884886 0.593818 0.635306 H\n0.884886 0.906182 0.135306 H\n0.115114 0.406182 0.364694 H\n0.080709 0.184921 0.501082 H\n0.919291 0.684921 0.998918 H\n0.919291 0.815079 0.498918 H\n0.080709 0.315079 0.001082 H\n0.197260 0.120867 0.501769 H\n0.802740 0.620867 0.998231 H\n0.802740 0.879133 0.498231 H\n0.197260 0.379133 0.001769 H\n0.292261 0.027248 0.680798 C\n0.707739 0.527248 0.819202 C\n0.707739 0.972752 0.319202 C\n0.292261 0.472752 0.180798 C\n0.353636 0.147114 0.724816 C\n0.646364 0.647114 0.775184 C\n0.646364 0.852886 0.275184 C\n0.353636 0.352886 0.224816 C\n0.222580 0.072071 0.684146 C\n0.777420 0.572071 0.815854 C\n0.777420 0.927929 0.315854 C\n0.222580 0.427929 0.184146 C\n0.199178 0.065480 0.786195 C\n0.800822 0.565480 0.713805 C\n0.800822 0.934520 0.213805 C\n0.199178 0.434520 0.286195 C\n0.133655 0.101312 0.785576 C\n0.866345 0.601312 0.714424 C\n0.866345 0.898688 0.214424 C\n0.133655 0.398688 0.285576 C\n0.091364 0.144592 0.683293 C\n0.908636 0.644592 0.816707 C\n0.908636 0.855408 0.316707 C\n0.091364 0.355408 0.183293 C\n0.114282 0.152078 0.581087 C\n0.885718 0.652078 0.918913 C\n0.885718 0.847922 0.418913 C\n0.114282 0.347922 0.081087 C\n0.179559 0.115955 0.581512 C\n0.820441 0.615955 0.918488 C\n0.820441 0.884045 0.418488 C\n0.179559 0.384045 0.081512 C\n0.020293 0.179674 0.681026 C\n0.979707 0.679674 0.818974 C\n0.979707 0.820326 0.318974 C\n0.020293 0.320326 0.181026 C\n0.158119 0.646406 0.669996 C\n0.841881 0.146406 0.830004 C\n0.841881 0.353594 0.330004 C\n0.158119 0.853594 0.169996 C\n0.247083 0.590797 0.690837 S\n0.752917 0.090797 0.809163 S\n0.752917 0.409203 0.309163 S\n0.247083 0.909203 0.190837 S\n0.279126 0.738826 0.748486 O\n0.720874 0.238826 0.751514 O\n0.720874 0.261174 0.251514 O\n0.279126 0.761174 0.248486 O\n0.257328 0.475369 0.776483 O\n0.742672 0.975369 0.723517 O\n0.742672 0.524631 0.223517 O\n0.257328 0.024631 0.276483 O\n0.260105 0.565007 0.578388 O\n0.739895 0.065007 0.921612 O\n0.739895 0.434993 0.421612 O\n0.260105 0.934993 0.078388 O\n0.999756 0.306073 0.618562 F\n0.000244 0.806073 0.881438 F\n0.000244 0.693927 0.381438 F\n0.999756 0.193927 0.118562 F\n0.008504 0.201008 0.788879 F\n0.991496 0.701008 0.711121 F\n0.991496 0.798992 0.211121 F\n0.008504 0.298992 0.288879 F\n0.979303 0.066426 0.631201 F\n0.020697 0.566426 0.868799 F\n0.020697 0.933574 0.368799 F\n0.979303 0.433574 0.131201 F\n0.121600 0.526505 0.626234 F\n0.878400 0.026505 0.873766 F\n0.878400 0.473495 0.373766 F\n0.121600 0.973495 0.126234 F\n0.144025 0.761441 0.595373 F\n0.855975 0.261441 0.904627 F\n0.855975 0.238559 0.404627 F\n0.144025 0.738559 0.095373 F\n0.143708 0.685508 0.771339 F\n0.856292 0.185509 0.728661 F\n0.856292 0.314492 0.228661 F\n0.143708 0.814492 0.271339 F\n",
"nsites": 176,
"nelements": 6,
"elements": [
"B",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "B-C-F-H-O-S",
"density": 1.347782961774141,
"density_atomic": 0.08183836273054297,
"volume": 2150.580658358099,
"volume_molar": 7.358579227480649,
"formula_full": "B40 H56 C40 S4 O12 F24",
"formula_reduced": "B10H14C10S(OF2)3",
"formula_anonymous": "AB3C6D10E10F14",
"energy": -1051.0596425800002,
"energy_per_atom": -5.971929787386364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1031.72764258,
"band_gap": 4.337199999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1556253,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.174000Z",
"spacegroup": 14
},
{
"id": "mp-1199661",
"created_at": "2022-09-04T14:46:25.181086Z",
"structure_string": "K24 Fe8 C48 O96\n1.0\n13.960273 -0.000000 -0.000000\n-0.000000 13.960273 -0.000000\n0.000000 0.000000 13.960273\nK Fe C O\n24 8 48 96\ndirect\n0.170116 0.170116 0.170116 K\n0.329884 0.829884 0.670116 K\n0.829884 0.670116 0.329884 K\n0.670116 0.329884 0.829884 K\n0.579884 0.579884 0.579884 K\n0.420116 0.079884 0.920116 K\n0.920116 0.420116 0.079884 K\n0.079884 0.920116 0.420116 K\n0.990043 0.375000 0.759957 K\n0.509957 0.625000 0.259957 K\n0.009957 0.875000 0.740043 K\n0.490043 0.125000 0.240043 K\n0.375000 0.759957 0.990043 K\n0.625000 0.259957 0.509957 K\n0.875000 0.740043 0.009957 K\n0.125000 0.240043 0.490043 K\n0.759957 0.990043 0.375000 K\n0.259957 0.509957 0.625000 K\n0.740043 0.009957 0.875000 K\n0.240043 0.490043 0.125000 K\n0.125000 0.625000 0.875000 K\n0.375000 0.375000 0.375000 K\n0.875000 0.125000 0.625000 K\n0.625000 0.875000 0.125000 K\n0.011433 0.011433 0.011433 Fe\n0.488567 0.988567 0.511433 Fe\n0.988567 0.511433 0.488567 Fe\n0.511433 0.488567 0.988567 Fe\n0.738567 0.738567 0.738567 Fe\n0.261433 0.238567 0.761433 Fe\n0.761433 0.261433 0.238567 Fe\n0.238567 0.761433 0.261433 Fe\n0.231900 0.297908 0.955668 C\n0.268100 0.702092 0.455668 C\n0.768100 0.797908 0.544332 C\n0.731900 0.202092 0.044332 C\n0.297908 0.955668 0.231900 C\n0.702092 0.455668 0.268100 C\n0.797908 0.544332 0.768100 C\n0.202092 0.044332 0.731900 C\n0.955668 0.231900 0.297908 C\n0.455668 0.268100 0.702092 C\n0.544332 0.768100 0.797908 C\n0.044332 0.731900 0.202092 C\n0.518100 0.794332 0.452092 C\n0.481900 0.294332 0.047908 C\n0.981900 0.205668 0.952092 C\n0.018100 0.705668 0.547908 C\n0.452092 0.518100 0.794332 C\n0.047908 0.481900 0.294332 C\n0.952092 0.981900 0.205668 C\n0.547908 0.018100 0.705668 C\n0.794332 0.452092 0.518100 C\n0.294332 0.047908 0.481900 C\n0.205668 0.952092 0.981900 C\n0.705668 0.547908 0.018100 C\n0.193408 0.381713 0.893358 C\n0.306592 0.618287 0.393358 C\n0.806593 0.881713 0.606642 C\n0.693407 0.118287 0.106642 C\n0.381713 0.893358 0.193408 C\n0.618287 0.393358 0.306592 C\n0.881713 0.606642 0.806593 C\n0.118287 0.106642 0.693407 C\n0.893358 0.193408 0.381713 C\n0.393358 0.306592 0.618287 C\n0.606642 0.806593 0.881713 C\n0.106642 0.693407 0.118287 C\n0.556593 0.856642 0.368287 C\n0.443408 0.356642 0.131713 C\n0.943407 0.143358 0.868287 C\n0.056592 0.643358 0.631713 C\n0.368287 0.556593 0.856642 C\n0.131713 0.443408 0.356642 C\n0.868287 0.943407 0.143358 C\n0.631713 0.056592 0.643358 C\n0.856642 0.368287 0.556593 C\n0.356642 0.131713 0.443408 C\n0.143358 0.868287 0.943407 C\n0.643358 0.631713 0.056592 C\n0.236509 0.307012 0.044156 O\n0.263491 0.692988 0.544156 O\n0.763491 0.807012 0.455844 O\n0.736509 0.192988 0.955844 O\n0.307012 0.044156 0.236509 O\n0.692988 0.544156 0.263491 O\n0.807012 0.455844 0.763491 O\n0.192988 0.955844 0.736509 O\n0.044156 0.236509 0.307012 O\n0.544156 0.263491 0.692988 O\n0.455844 0.763491 0.807012 O\n0.955844 0.736509 0.192988 O\n0.513491 0.705844 0.442988 O\n0.486509 0.205844 0.057012 O\n0.986509 0.294156 0.942988 O\n0.013491 0.794156 0.557012 O\n0.442988 0.513491 0.705844 O\n0.057012 0.486509 0.205844 O\n0.942988 0.986509 0.294156 O\n0.557012 0.013491 0.794156 O\n0.705844 0.442988 0.513491 O\n0.205844 0.057012 0.486509 O\n0.294156 0.942988 0.986509 O\n0.794156 0.557012 0.013491 O\n0.255797 0.222964 0.906854 O\n0.244203 0.777036 0.406854 O\n0.744203 0.722964 0.593146 O\n0.755797 0.277036 0.093146 O\n0.222964 0.906854 0.255797 O\n0.777036 0.406854 0.244203 O\n0.722964 0.593146 0.744203 O\n0.277036 0.093146 0.755797 O\n0.906854 0.255797 0.222964 O\n0.406854 0.244203 0.777036 O\n0.593146 0.744203 0.722964 O\n0.093146 0.755797 0.277036 O\n0.494203 0.843146 0.527036 O\n0.505797 0.343146 0.972964 O\n0.005797 0.156854 0.027036 O\n0.994203 0.656854 0.472964 O\n0.527036 0.494203 0.843146 O\n0.972964 0.505797 0.343146 O\n0.027036 0.005797 0.156854 O\n0.472964 0.994203 0.656854 O\n0.843146 0.527036 0.494203 O\n0.343146 0.972964 0.505797 O\n0.156854 0.027036 0.005797 O\n0.656854 0.472964 0.994203 O\n0.155713 0.451598 0.932676 O\n0.344287 0.548402 0.432676 O\n0.844287 0.951598 0.567324 O\n0.655713 0.048402 0.067324 O\n0.451598 0.932676 0.155713 O\n0.548402 0.432676 0.344287 O\n0.951598 0.567324 0.844287 O\n0.048402 0.067324 0.655713 O\n0.932676 0.155713 0.451598 O\n0.432676 0.344287 0.548402 O\n0.567324 0.844287 0.951598 O\n0.067324 0.655713 0.048402 O\n0.594287 0.817324 0.298402 O\n0.405713 0.317324 0.201598 O\n0.905713 0.182676 0.798402 O\n0.094287 0.682676 0.701598 O\n0.298402 0.594287 0.817324 O\n0.201598 0.405713 0.317324 O\n0.798402 0.905713 0.182676 O\n0.701598 0.094287 0.682676 O\n0.817324 0.298402 0.594287 O\n0.317324 0.201598 0.405713 O\n0.182676 0.798402 0.905713 O\n0.682676 0.701598 0.094287 O\n0.203133 0.369159 0.801041 O\n0.296867 0.630841 0.301041 O\n0.796867 0.869159 0.698959 O\n0.703133 0.130841 0.198959 O\n0.369159 0.801041 0.203133 O\n0.630841 0.301041 0.296867 O\n0.869159 0.698959 0.796867 O\n0.130841 0.198959 0.703133 O\n0.801041 0.203133 0.369159 O\n0.301041 0.296867 0.630841 O\n0.698959 0.796867 0.869159 O\n0.198959 0.703133 0.130841 O\n0.546867 0.948959 0.380841 O\n0.453133 0.448959 0.119159 O\n0.953133 0.051041 0.880841 O\n0.046867 0.551041 0.619159 O\n0.380841 0.546867 0.948959 O\n0.119159 0.453133 0.448959 O\n0.880841 0.953133 0.051041 O\n0.619159 0.046867 0.551041 O\n0.948959 0.380841 0.546867 O\n0.448959 0.119159 0.453133 O\n0.051041 0.880841 0.953133 O\n0.551041 0.619159 0.046867 O\n",
"nsites": 176,
"nelements": 4,
"elements": [
"K",
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-K-O",
"density": 2.1346880784015223,
"density_atomic": 0.06468907396368763,
"volume": 2720.7067471516953,
"volume_molar": 9.309363067062067,
"formula_full": "K24 Fe8 C48 O96",
"formula_reduced": "K3Fe(CO2)6",
"formula_anonymous": "AB3C6D12",
"energy": -1326.0410149,
"energy_per_atom": -7.534323948295454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1242.0410149,
"band_gap": 2.4702,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0000123,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.810000Z",
"spacegroup": 213
},
{
"id": "mp-1204093",
"created_at": "2022-09-04T14:44:22.911751Z",
"structure_string": "In8 H96 C32 Se16 Cl24\n1.0\n11.665059 0.000000 0.000000\n0.000000 11.760950 0.000000\n0.000000 0.000000 18.303568\nIn H C Se Cl\n8 96 32 16 24\ndirect\n0.421953 0.571919 0.416761 In\n0.921953 0.928081 0.583239 In\n0.578047 0.071919 0.083239 In\n0.078047 0.428081 0.916761 In\n0.578047 0.428081 0.583239 In\n0.078047 0.071919 0.416761 In\n0.421953 0.928081 0.916761 In\n0.921953 0.571919 0.083239 In\n0.090402 0.497631 0.386353 H\n0.590402 0.002369 0.613647 H\n0.909598 0.997631 0.113647 H\n0.409598 0.502369 0.886353 H\n0.909598 0.502369 0.613647 H\n0.409598 0.997631 0.386353 H\n0.090402 0.002369 0.886353 H\n0.590402 0.497631 0.113647 H\n0.132217 0.644806 0.399157 H\n0.632217 0.855194 0.600843 H\n0.867783 0.144806 0.100843 H\n0.367783 0.355194 0.899157 H\n0.867783 0.355194 0.600843 H\n0.367783 0.144806 0.399157 H\n0.132217 0.855194 0.899157 H\n0.632217 0.644806 0.100843 H\n0.022279 0.583073 0.455491 H\n0.522279 0.916927 0.544509 H\n0.977721 0.083073 0.044509 H\n0.477721 0.416927 0.955491 H\n0.977721 0.416927 0.544509 H\n0.477721 0.083073 0.455491 H\n0.022279 0.916927 0.955491 H\n0.522279 0.583073 0.044509 H\n0.266539 0.637154 0.606868 H\n0.766539 0.862846 0.393132 H\n0.733461 0.137154 0.893132 H\n0.233461 0.362846 0.106868 H\n0.733461 0.362846 0.393132 H\n0.233461 0.137154 0.606868 H\n0.266539 0.862846 0.106868 H\n0.766539 0.637154 0.893132 H\n0.237398 0.726786 0.529090 H\n0.737398 0.773214 0.470910 H\n0.762602 0.226786 0.970910 H\n0.262602 0.273214 0.029090 H\n0.762602 0.273214 0.470910 H\n0.262602 0.226786 0.529090 H\n0.237398 0.773214 0.029090 H\n0.737398 0.726786 0.970910 H\n0.120469 0.661707 0.577651 H\n0.620469 0.838293 0.422349 H\n0.879531 0.161707 0.922349 H\n0.379531 0.338293 0.077651 H\n0.879531 0.338293 0.422349 H\n0.379531 0.161707 0.577651 H\n0.120469 0.838293 0.077651 H\n0.620469 0.661707 0.922349 H\n0.335265 0.670111 0.227073 H\n0.835265 0.829889 0.772927 H\n0.664735 0.170111 0.272927 H\n0.164735 0.329889 0.727073 H\n0.664735 0.329889 0.772927 H\n0.164735 0.170111 0.227073 H\n0.335265 0.829889 0.727073 H\n0.835265 0.670111 0.272927 H\n0.473683 0.602184 0.231425 H\n0.973683 0.897816 0.768575 H\n0.526317 0.102184 0.268575 H\n0.026317 0.397816 0.731425 H\n0.526317 0.397816 0.768575 H\n0.026317 0.102184 0.231425 H\n0.473683 0.897816 0.731425 H\n0.973683 0.602184 0.268575 H\n0.368158 0.557941 0.163952 H\n0.868158 0.942059 0.836048 H\n0.631842 0.057941 0.336048 H\n0.131842 0.442059 0.663952 H\n0.631842 0.442059 0.836048 H\n0.131842 0.057941 0.163952 H\n0.368158 0.942059 0.663952 H\n0.868158 0.557941 0.336048 H\n0.408584 0.285964 0.305429 H\n0.908584 0.214036 0.694571 H\n0.591416 0.785964 0.194571 H\n0.091416 0.714036 0.805429 H\n0.591416 0.714036 0.694571 H\n0.091416 0.785964 0.305429 H\n0.408584 0.214036 0.805429 H\n0.908584 0.285964 0.194571 H\n0.516545 0.387560 0.278518 H\n0.016545 0.112440 0.721482 H\n0.483455 0.887560 0.221482 H\n0.983455 0.612440 0.778518 H\n0.483455 0.612440 0.721482 H\n0.983455 0.887560 0.278518 H\n0.516545 0.112440 0.778518 H\n0.016545 0.387560 0.221482 H\n0.418639 0.328845 0.211653 H\n0.918639 0.171155 0.788347 H\n0.581361 0.828845 0.288347 H\n0.081361 0.671155 0.711653 H\n0.581361 0.671155 0.788347 H\n0.081361 0.828845 0.211653 H\n0.418639 0.171155 0.711653 H\n0.918639 0.328845 0.288347 H\n0.429780 0.356035 0.268292 C\n0.929780 0.143965 0.731708 C\n0.570220 0.856035 0.231708 C\n0.070220 0.643965 0.768292 C\n0.570220 0.643965 0.731708 C\n0.070220 0.856035 0.268292 C\n0.429780 0.143965 0.768292 C\n0.929780 0.356035 0.231708 C\n0.101871 0.566857 0.425774 C\n0.601871 0.933143 0.574226 C\n0.898129 0.066857 0.074226 C\n0.398129 0.433143 0.925774 C\n0.898129 0.433143 0.574226 C\n0.398129 0.066857 0.425774 C\n0.101871 0.933143 0.925774 C\n0.601871 0.566857 0.074226 C\n0.209658 0.652325 0.560189 C\n0.709658 0.847675 0.439811 C\n0.790342 0.152325 0.939811 C\n0.290342 0.347675 0.060189 C\n0.790342 0.347675 0.439811 C\n0.290342 0.152325 0.560189 C\n0.209658 0.847675 0.060189 C\n0.709658 0.652325 0.939811 C\n0.382852 0.590527 0.219116 C\n0.882852 0.909473 0.780884 C\n0.617148 0.090527 0.280884 C\n0.117148 0.409473 0.719116 C\n0.617148 0.409473 0.780884 C\n0.117148 0.090527 0.219116 C\n0.382852 0.909473 0.719116 C\n0.882852 0.590527 0.280884 C\n0.218258 0.516831 0.496975 Se\n0.718258 0.983169 0.503025 Se\n0.781742 0.016831 0.003025 Se\n0.281742 0.483169 0.996975 Se\n0.781742 0.483169 0.503025 Se\n0.281742 0.016831 0.496975 Se\n0.218258 0.983169 0.996975 Se\n0.718258 0.516831 0.003025 Se\n0.319769 0.478801 0.288346 Se\n0.819769 0.021199 0.711654 Se\n0.680231 0.978801 0.211654 Se\n0.180231 0.521199 0.788346 Se\n0.680231 0.521199 0.711654 Se\n0.180231 0.978801 0.288346 Se\n0.319769 0.021199 0.788346 Se\n0.819769 0.478801 0.211654 Se\n0.343588 0.763491 0.386185 Cl\n0.843588 0.736509 0.613815 Cl\n0.656412 0.263491 0.113815 Cl\n0.156412 0.236509 0.886185 Cl\n0.656412 0.236509 0.613815 Cl\n0.156412 0.263491 0.386185 Cl\n0.343588 0.736509 0.886185 Cl\n0.843588 0.763491 0.113815 Cl\n0.607672 0.590016 0.352993 Cl\n0.107672 0.909984 0.647007 Cl\n0.392328 0.090016 0.147007 Cl\n0.892328 0.409984 0.852993 Cl\n0.392328 0.409984 0.647007 Cl\n0.892328 0.090016 0.352993 Cl\n0.607672 0.909984 0.852993 Cl\n0.107672 0.590016 0.147007 Cl\n0.487669 0.363751 0.459792 Cl\n0.987669 0.136249 0.540208 Cl\n0.512331 0.863751 0.040208 Cl\n0.012331 0.636249 0.959792 Cl\n0.512331 0.636249 0.540208 Cl\n0.012331 0.863751 0.459792 Cl\n0.487669 0.136249 0.959792 Cl\n0.987669 0.363751 0.040208 Cl\n",
"nsites": 176,
"nelements": 5,
"elements": [
"In",
"H",
"C",
"Se",
"Cl"
],
"chemical_system": "C-Cl-H-In-Se",
"density": 2.3236515478848476,
"density_atomic": 0.07008862941333949,
"volume": 2511.1063160054196,
"volume_molar": 8.59217937403959,
"formula_full": "In8 H96 C32 Se16 Cl24",
"formula_reduced": "InH12C4Se2Cl3",
"formula_anonymous": "AB2C3D4E12",
"energy": -820.4126779400001,
"energy_per_atom": -4.661435670113637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -798.12467794,
"band_gap": 2.9414,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.517000Z",
"spacegroup": 61
},
{
"id": "mp-1196459",
"created_at": "2022-09-04T14:44:26.637629Z",
"structure_string": "Al16 Sb40 Se48 Br72\n1.0\n0.000000 9.779849 0.000000\n-0.085970 0.000000 23.982609\n27.104946 0.000000 -5.865254\nAl Sb Se Br\n16 40 48 72\ndirect\n0.773690 0.855261 0.313162 Al\n0.773690 0.644739 0.686838 Al\n0.226310 0.144739 0.686838 Al\n0.226310 0.355261 0.313162 Al\n0.740582 0.586169 0.435873 Al\n0.740582 0.913831 0.564127 Al\n0.259418 0.413831 0.564127 Al\n0.259418 0.086169 0.435873 Al\n0.737841 0.462371 0.193630 Al\n0.737841 0.037629 0.806370 Al\n0.262159 0.537629 0.806370 Al\n0.262159 0.962371 0.193630 Al\n0.230526 0.596371 0.042671 Al\n0.230526 0.903629 0.957329 Al\n0.769474 0.403629 0.957329 Al\n0.769474 0.096371 0.042671 Al\n0.291608 0.750000 0.500000 Sb\n0.708392 0.250000 0.500000 Sb\n0.047752 0.842938 0.435628 Sb\n0.047752 0.657062 0.564372 Sb\n0.952248 0.157062 0.564372 Sb\n0.952248 0.342938 0.435628 Sb\n0.425963 0.852831 0.412561 Sb\n0.425963 0.647169 0.587439 Sb\n0.574037 0.147169 0.587439 Sb\n0.574037 0.352831 0.412561 Sb\n0.234836 0.712687 0.346098 Sb\n0.234836 0.787313 0.653902 Sb\n0.765164 0.287313 0.653902 Sb\n0.765164 0.212687 0.346098 Sb\n0.084017 0.549354 0.300462 Sb\n0.084017 0.950646 0.699538 Sb\n0.915983 0.450646 0.699538 Sb\n0.915983 0.049354 0.300462 Sb\n0.469853 0.574532 0.300889 Sb\n0.469853 0.925468 0.699111 Sb\n0.530147 0.425468 0.699111 Sb\n0.530147 0.074532 0.300889 Sb\n0.241334 0.627271 0.201285 Sb\n0.241334 0.872729 0.798715 Sb\n0.758666 0.372729 0.798715 Sb\n0.758666 0.127271 0.201285 Sb\n0.796698 0.750000 0.000000 Sb\n0.203302 0.250000 0.000000 Sb\n0.548207 0.878438 0.040651 Sb\n0.548207 0.621562 0.959349 Sb\n0.451793 0.121562 0.959349 Sb\n0.451793 0.378438 0.040651 Sb\n0.922466 0.905437 0.066004 Sb\n0.922466 0.594563 0.933996 Sb\n0.077534 0.094563 0.933996 Sb\n0.077534 0.405437 0.066004 Sb\n0.722947 0.814260 0.148260 Sb\n0.722947 0.685740 0.851740 Sb\n0.277053 0.185740 0.851740 Sb\n0.277053 0.314260 0.148260 Sb\n0.269792 0.869989 0.494334 Se\n0.269792 0.630011 0.505666 Se\n0.730208 0.130011 0.505666 Se\n0.730208 0.369989 0.494334 Se\n0.075977 0.730481 0.434905 Se\n0.075977 0.769519 0.565095 Se\n0.924023 0.269519 0.565095 Se\n0.924023 0.230481 0.434905 Se\n0.458611 0.741099 0.401110 Se\n0.458611 0.758901 0.598890 Se\n0.541389 0.258901 0.598890 Se\n0.541389 0.241099 0.401110 Se\n0.201821 0.846482 0.358594 Se\n0.201821 0.653518 0.641406 Se\n0.798179 0.153518 0.641406 Se\n0.798179 0.346482 0.358594 Se\n0.265082 0.607305 0.369307 Se\n0.265082 0.892695 0.630693 Se\n0.734918 0.392695 0.630693 Se\n0.734918 0.107305 0.369307 Se\n0.437038 0.669384 0.267671 Se\n0.437038 0.830616 0.732329 Se\n0.562962 0.330616 0.732329 Se\n0.562962 0.169384 0.267671 Se\n0.031392 0.637844 0.262691 Se\n0.031392 0.862156 0.737309 Se\n0.968608 0.362156 0.737309 Se\n0.968608 0.137844 0.262691 Se\n0.292182 0.510631 0.243175 Se\n0.292182 0.989369 0.756825 Se\n0.707818 0.489369 0.756825 Se\n0.707818 0.010631 0.243175 Se\n0.770303 0.863962 0.983812 Se\n0.770303 0.636038 0.016188 Se\n0.229697 0.136038 0.016188 Se\n0.229697 0.363962 0.983812 Se\n0.575280 0.773766 0.063304 Se\n0.575280 0.726234 0.936696 Se\n0.424720 0.226234 0.936696 Se\n0.424720 0.273766 0.063304 Se\n0.950290 0.808607 0.097013 Se\n0.950290 0.691393 0.902987 Se\n0.049710 0.191393 0.902987 Se\n0.049710 0.308607 0.097013 Se\n0.691261 0.936443 0.113831 Se\n0.691261 0.563557 0.886169 Se\n0.308739 0.063557 0.886169 Se\n0.308739 0.436443 0.113831 Se\n0.199705 0.729716 0.190259 Br\n0.199705 0.770284 0.809741 Br\n0.800295 0.270284 0.809741 Br\n0.800295 0.229716 0.190259 Br\n0.752620 0.712262 0.161574 Br\n0.752620 0.787738 0.838426 Br\n0.247380 0.287738 0.838426 Br\n0.247380 0.212262 0.161574 Br\n0.843785 0.780559 0.350489 Br\n0.843785 0.719441 0.649511 Br\n0.156215 0.219441 0.649511 Br\n0.156215 0.280559 0.350489 Br\n0.548393 0.837895 0.287794 Br\n0.548393 0.662105 0.712206 Br\n0.451607 0.162105 0.712206 Br\n0.451607 0.337895 0.287794 Br\n0.914261 0.856274 0.245702 Br\n0.914261 0.643726 0.754298 Br\n0.085739 0.143726 0.754298 Br\n0.085739 0.356274 0.245702 Br\n0.795953 0.939070 0.371562 Br\n0.795953 0.560930 0.628438 Br\n0.204047 0.060930 0.628438 Br\n0.204047 0.439070 0.371562 Br\n0.683776 0.661553 0.501624 Br\n0.683776 0.838447 0.498376 Br\n0.316224 0.338447 0.498376 Br\n0.316224 0.161553 0.501624 Br\n0.778659 0.624069 0.365934 Br\n0.778659 0.875931 0.634066 Br\n0.221341 0.375931 0.634066 Br\n0.221341 0.124069 0.365934 Br\n0.562721 0.520916 0.420643 Br\n0.562721 0.979084 0.579357 Br\n0.437279 0.479084 0.579357 Br\n0.437279 0.020916 0.420643 Br\n0.942984 0.545036 0.454239 Br\n0.942984 0.954964 0.545761 Br\n0.057016 0.454964 0.545761 Br\n0.057016 0.045036 0.454239 Br\n0.721279 0.458974 0.275446 Br\n0.721279 0.041026 0.724554 Br\n0.278721 0.541026 0.724554 Br\n0.278721 0.958974 0.275446 Br\n0.617724 0.542045 0.181392 Br\n0.617724 0.957955 0.818608 Br\n0.382276 0.457955 0.818608 Br\n0.382276 0.042045 0.181392 Br\n0.664530 0.378252 0.141096 Br\n0.664530 0.121748 0.858904 Br\n0.335470 0.621748 0.858904 Br\n0.335470 0.878252 0.141096 Br\n0.970524 0.475031 0.177268 Br\n0.970524 0.024969 0.822732 Br\n0.029476 0.524969 0.822732 Br\n0.029476 0.975031 0.177268 Br\n0.164889 0.673484 0.007586 Br\n0.164889 0.826516 0.992414 Br\n0.835111 0.326516 0.992414 Br\n0.835111 0.173484 0.007586 Br\n0.431226 0.620628 0.087029 Br\n0.431226 0.879372 0.912971 Br\n0.568774 0.379372 0.912971 Br\n0.568774 0.120628 0.087029 Br\n0.055820 0.578022 0.093613 Br\n0.055820 0.921978 0.906387 Br\n0.944180 0.421978 0.906387 Br\n0.944180 0.078022 0.093613 Br\n0.269894 0.519196 0.978709 Br\n0.269894 0.980804 0.021291 Br\n0.730106 0.480804 0.021291 Br\n0.730106 0.019196 0.978709 Br\n",
"nsites": 176,
"nelements": 4,
"elements": [
"Al",
"Sb",
"Se",
"Br"
],
"chemical_system": "Al-Br-Sb-Se",
"density": 3.880584647091189,
"density_atomic": 0.027705918612095204,
"volume": 6352.433300051854,
"volume_molar": 21.735936080354307,
"formula_full": "Al16 Sb40 Se48 Br72",
"formula_reduced": "Al2Sb5(Se2Br3)3",
"formula_anonymous": "A2B5C6D9",
"energy": -689.0520045400001,
"energy_per_atom": -3.9150682076136367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -627.94800454,
"band_gap": 1.81,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.061000Z",
"spacegroup": 13
},
{
"id": "mp-868019",
"created_at": "2022-09-04T14:41:54.848713Z",
"structure_string": "Mg8 B48 O120\n1.0\n12.144031 0.000000 0.000000\n0.000000 21.885092 0.000000\n0.000000 0.000000 7.898399\nMg B O\n8 48 120\ndirect\n0.914737 0.122440 0.430501 Mg\n0.414737 0.377560 0.569499 Mg\n0.085263 0.622440 0.069499 Mg\n0.585263 0.877560 0.930501 Mg\n0.085263 0.877560 0.569499 Mg\n0.585263 0.622440 0.430501 Mg\n0.914737 0.377560 0.930501 Mg\n0.414737 0.122440 0.069499 Mg\n0.162366 0.364202 0.117913 B\n0.662366 0.135798 0.882087 B\n0.837634 0.864202 0.382087 B\n0.337634 0.635798 0.617913 B\n0.837634 0.635798 0.882087 B\n0.337634 0.864202 0.117913 B\n0.162366 0.135798 0.617913 B\n0.662366 0.364202 0.382087 B\n0.012479 0.322515 0.305547 B\n0.512479 0.177485 0.694453 B\n0.987521 0.822515 0.194453 B\n0.487521 0.677485 0.805547 B\n0.987521 0.677485 0.694453 B\n0.487521 0.822515 0.305547 B\n0.012479 0.177485 0.805547 B\n0.512479 0.322515 0.194453 B\n0.034228 0.435439 0.274471 B\n0.534228 0.064561 0.725529 B\n0.965772 0.935439 0.225529 B\n0.465772 0.564561 0.774471 B\n0.965772 0.564561 0.725529 B\n0.465772 0.935439 0.274471 B\n0.034228 0.064561 0.774471 B\n0.534228 0.435439 0.225529 B\n0.171782 0.263264 0.236275 B\n0.671782 0.236736 0.763725 B\n0.828218 0.763264 0.263725 B\n0.328218 0.736736 0.736275 B\n0.828218 0.736736 0.763725 B\n0.328218 0.763264 0.236275 B\n0.171782 0.236736 0.736275 B\n0.671782 0.263264 0.263725 B\n0.944204 0.391628 0.523332 B\n0.444204 0.108372 0.476668 B\n0.055796 0.891628 0.976668 B\n0.555796 0.608372 0.023332 B\n0.055796 0.608372 0.476668 B\n0.555796 0.891628 0.523332 B\n0.944204 0.108372 0.023332 B\n0.444204 0.391628 0.976668 B\n0.211087 0.470956 0.155545 B\n0.711087 0.029044 0.844455 B\n0.788913 0.970956 0.344455 B\n0.288913 0.529044 0.655545 B\n0.788913 0.529044 0.844455 B\n0.288913 0.970956 0.155545 B\n0.211087 0.029044 0.655545 B\n0.711087 0.470956 0.344455 B\n0.218720 0.305404 0.136661 O\n0.718720 0.194596 0.863339 O\n0.781280 0.805404 0.363339 O\n0.281280 0.694596 0.636661 O\n0.781280 0.694596 0.863339 O\n0.281280 0.805404 0.136661 O\n0.218720 0.194596 0.636661 O\n0.718720 0.305404 0.363339 O\n0.078484 0.362451 0.982333 O\n0.578484 0.137549 0.017667 O\n0.921516 0.862451 0.517667 O\n0.421516 0.637549 0.482333 O\n0.921516 0.637549 0.017667 O\n0.421516 0.862451 0.982333 O\n0.078484 0.137549 0.482333 O\n0.578484 0.362451 0.517667 O\n0.096508 0.374510 0.279363 O\n0.596508 0.125490 0.720637 O\n0.903492 0.874510 0.220637 O\n0.403492 0.625490 0.779363 O\n0.903492 0.625490 0.720637 O\n0.403492 0.874510 0.279363 O\n0.096508 0.125490 0.779363 O\n0.596508 0.374510 0.220637 O\n0.238082 0.414386 0.092839 O\n0.738082 0.085614 0.907161 O\n0.761918 0.914386 0.407161 O\n0.261918 0.585614 0.592839 O\n0.761918 0.585614 0.907161 O\n0.261918 0.914386 0.092839 O\n0.238082 0.085614 0.592839 O\n0.738082 0.414386 0.407161 O\n0.073197 0.264482 0.312742 O\n0.573197 0.235518 0.687258 O\n0.926803 0.764482 0.187258 O\n0.426803 0.735518 0.812742 O\n0.926803 0.735518 0.687258 O\n0.426803 0.764482 0.312742 O\n0.073197 0.235518 0.812742 O\n0.573197 0.264482 0.187258 O\n0.940970 0.325095 0.152125 O\n0.440970 0.174905 0.847875 O\n0.059030 0.825095 0.347875 O\n0.559030 0.674905 0.652125 O\n0.059030 0.674905 0.847875 O\n0.559030 0.825095 0.152125 O\n0.940970 0.174905 0.652125 O\n0.440970 0.325095 0.347875 O\n0.952240 0.333415 0.456766 O\n0.452240 0.166585 0.543234 O\n0.047760 0.833415 0.043234 O\n0.547760 0.666585 0.956766 O\n0.047760 0.666585 0.543234 O\n0.547760 0.833415 0.456766 O\n0.952240 0.166585 0.956766 O\n0.452240 0.333415 0.043234 O\n0.975699 0.442426 0.431282 O\n0.475699 0.057574 0.568718 O\n0.024301 0.942426 0.068718 O\n0.524301 0.557574 0.931282 O\n0.024301 0.557574 0.568718 O\n0.524301 0.942426 0.431282 O\n0.975699 0.057574 0.931282 O\n0.475699 0.442426 0.068718 O\n0.956796 0.429516 0.130760 O\n0.456796 0.070484 0.869240 O\n0.043204 0.929516 0.369240 O\n0.543204 0.570484 0.630760 O\n0.043204 0.570484 0.869240 O\n0.543204 0.929516 0.130760 O\n0.956796 0.070484 0.630760 O\n0.456796 0.429516 0.369240 O\n0.111020 0.483982 0.228239 O\n0.611020 0.016018 0.771761 O\n0.888980 0.983982 0.271761 O\n0.388980 0.516018 0.728239 O\n0.888980 0.516018 0.771761 O\n0.388980 0.983982 0.228239 O\n0.111020 0.016018 0.728239 O\n0.611020 0.483982 0.271761 O\n0.233774 0.205383 0.272095 O\n0.733774 0.294617 0.727905 O\n0.766226 0.705383 0.227905 O\n0.266226 0.794617 0.772095 O\n0.766226 0.794617 0.727905 O\n0.266226 0.705383 0.272095 O\n0.233774 0.294617 0.772095 O\n0.733774 0.205383 0.227905 O\n0.911407 0.395987 0.688871 O\n0.411407 0.104013 0.311129 O\n0.088593 0.895987 0.811129 O\n0.588593 0.604013 0.188871 O\n0.088593 0.604013 0.311129 O\n0.588593 0.895987 0.688871 O\n0.911407 0.104013 0.188871 O\n0.411407 0.395987 0.811129 O\n0.288132 0.518046 0.163219 O\n0.788132 0.981954 0.836781 O\n0.711868 0.018046 0.336781 O\n0.211868 0.481954 0.663219 O\n0.711868 0.481954 0.836781 O\n0.211868 0.018046 0.163219 O\n0.288132 0.981954 0.663219 O\n0.788132 0.518046 0.336781 O\n0.742370 0.108434 0.441520 O\n0.242370 0.391566 0.558480 O\n0.257630 0.608434 0.058480 O\n0.757630 0.891566 0.941520 O\n0.257630 0.891566 0.558480 O\n0.757630 0.608434 0.441520 O\n0.742370 0.391566 0.941520 O\n0.242370 0.108434 0.058480 O\n0.838297 0.206566 0.269410 O\n0.338297 0.293434 0.730590 O\n0.161703 0.706566 0.230590 O\n0.661703 0.793434 0.769410 O\n0.161703 0.793434 0.730590 O\n0.661703 0.706566 0.269410 O\n0.838297 0.293434 0.769410 O\n0.338297 0.206566 0.230590 O\n",
"nsites": 176,
"nelements": 3,
"elements": [
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O",
"density": 2.083044098150938,
"density_atomic": 0.08384214004019909,
"volume": 2099.183058967898,
"volume_molar": 7.182713558018217,
"formula_full": "Mg8 B48 O120",
"formula_reduced": "Mg(B2O5)3",
"formula_anonymous": "AB6C15",
"energy": -1197.10251005,
"energy_per_atom": -6.801718807102273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1177.78251005,
"band_gap": 0.3073,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.8872008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.193000Z",
"spacegroup": 61
}
]
}