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{
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"results": [
{
"id": "mp-757130",
"created_at": "2022-09-04T14:39:59.289467Z",
"structure_string": "Li12 Cr2 Co2 P4 C4 O28\n1.0\n0.431569 4.981451 6.445955\n-0.431667 -4.982377 6.446582\n8.170211 -4.924792 0.000298\nLi Cr Co P C O\n12 2 2 4 4 28\ndirect\n0.571871 0.677939 0.109934 Li\n0.073136 0.176887 0.112007 Li\n0.928384 0.819468 0.894175 Li\n0.430634 0.321471 0.894085 Li\n0.278862 0.743651 0.271847 Li\n0.779240 0.239872 0.269636 Li\n0.506799 0.971201 0.271600 Li\n0.010124 0.470467 0.269633 Li\n0.987979 0.530245 0.729040 Li\n0.488293 0.031085 0.728030 Li\n0.218945 0.761766 0.728094 Li\n0.719751 0.262028 0.729124 Li\n0.058375 0.191522 0.664144 Cr\n0.558894 0.691278 0.664981 Cr\n0.939234 0.808832 0.334253 Co\n0.440827 0.311157 0.334041 Co\n0.693911 0.556085 0.408998 P\n0.194960 0.055067 0.410668 P\n0.803722 0.946437 0.584550 P\n0.303697 0.446233 0.584617 P\n0.741247 0.009769 0.040157 C\n0.240106 0.508706 0.039920 C\n0.761572 0.488423 0.965098 C\n0.260726 0.989231 0.965511 C\n0.877620 0.870073 0.066200 O\n0.380210 0.372909 0.065819 O\n0.372525 0.877300 0.103485 O\n0.873206 0.376496 0.102940 O\n0.714051 0.041218 0.161225 O\n0.208374 0.535255 0.161104 O\n0.671616 0.077617 0.420441 O\n0.172760 0.578252 0.420369 O\n0.542855 0.707304 0.417839 O\n0.043179 0.206703 0.418252 O\n0.952903 0.798923 0.567744 O\n0.451266 0.296895 0.568063 O\n0.822094 0.427788 0.576667 O\n0.322810 0.927267 0.578771 O\n0.785837 0.464101 0.840076 O\n0.285155 0.964776 0.840726 O\n0.132135 0.617348 0.898903 O\n0.632772 0.117579 0.899057 O\n0.626283 0.624070 0.945966 O\n0.125357 0.124757 0.946511 O\n0.607939 0.454269 0.309584 O\n0.109816 0.952176 0.312117 O\n0.795980 0.641761 0.309694 O\n0.297697 0.140380 0.312023 O\n0.893432 0.042747 0.687754 O\n0.394904 0.541268 0.688388 O\n0.708831 0.855183 0.688415 O\n0.207100 0.356769 0.687723 O\n",
"nsites": 52,
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"elements": [
"Li",
"Cr",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Cr-Li-O-P",
"density": 2.781947833148854,
"density_atomic": 0.09417331580621074,
"volume": 552.1734002337273,
"volume_molar": 6.394742192567929,
"formula_full": "Li12 Cr2 Co2 P4 C4 O28",
"formula_reduced": "Li6CrCoP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy": -375.24497786,
"energy_per_atom": -7.216249574230769,
"energy_above_hull": null,
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"energy_uncorrected": -348.73497786,
"band_gap": 1.29,
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"total_magnetization": 6.0020851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.884000Z",
"spacegroup": 6
},
{
"id": "mp-1101665",
"created_at": "2022-09-04T14:39:48.415132Z",
"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.503554 0.000000 0.000000\n0.093733 8.564105 0.000000\n0.049649 0.816817 10.210742\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.749135 0.913251 0.121503 Na\n0.495472 0.259132 0.626231 Na\n0.778578 0.916428 0.621593 Li\n0.974367 0.718345 0.379699 Li\n0.529856 0.714703 0.381041 Li\n0.974073 0.718841 0.872931 Li\n0.514328 0.725863 0.868028 Li\n0.471819 0.282211 0.125988 Li\n0.028436 0.284039 0.123837 Li\n0.021832 0.276582 0.628395 Li\n0.238937 0.092085 0.382545 Li\n0.233525 0.103744 0.891030 Li\n0.245502 0.666826 0.104458 Fe\n0.248178 0.665739 0.604875 Fe\n0.760798 0.333850 0.390326 Fe\n0.751714 0.338254 0.891637 Fe\n0.746691 0.579496 0.136823 P\n0.754912 0.589865 0.636698 P\n0.251784 0.413193 0.355227 P\n0.245761 0.417058 0.858205 P\n0.245936 0.967231 0.150840 C\n0.242227 0.961039 0.657853 C\n0.751608 0.030428 0.361705 C\n0.757883 0.041004 0.842790 C\n0.746292 0.881909 0.345275 O\n0.752354 0.892551 0.823441 O\n0.242617 0.931889 0.029919 O\n0.244824 0.935140 0.534739 O\n0.240182 0.854054 0.244200 O\n0.255610 0.841532 0.745599 O\n0.933178 0.674530 0.079187 O\n0.557975 0.678944 0.085536 O\n0.933716 0.701424 0.589822 O\n0.559524 0.677952 0.582553 O\n0.752860 0.569016 0.289960 O\n0.244296 0.576895 0.408605 O\n0.748279 0.571331 0.789934 O\n0.251426 0.580780 0.909824 O\n0.742578 0.411114 0.091831 O\n0.240728 0.432784 0.202277 O\n0.777834 0.427858 0.582821 O\n0.227347 0.434875 0.706335 O\n0.447582 0.317356 0.396923 O\n0.074278 0.305362 0.410710 O\n0.437188 0.314190 0.900745 O\n0.064888 0.315994 0.918792 O\n0.763326 0.133712 0.260786 O\n0.770535 0.145739 0.743416 O\n0.746581 0.080130 0.478341 O\n0.750584 0.089622 0.958882 O\n0.254866 0.112431 0.179976 O\n0.225199 0.101681 0.695315 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.7992231668244463,
"density_atomic": 0.0914351763659562,
"volume": 568.7089156133679,
"volume_molar": 6.586240656328198,
"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.56522781,
"energy_per_atom": -7.183946688653847,
"energy_above_hull": null,
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"energy_uncorrected": -345.30522781,
"band_gap": 3.1758,
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"is_magnetic": true,
"total_magnetization": 15.999919,
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"updated_at": "2021-11-28T01:34:30.473000Z",
"spacegroup": 1
},
{
"id": "mp-1179966",
"created_at": "2022-09-04T14:39:48.287205Z",
"structure_string": "Sb8 Te12 W4 C16 O16 F48\n1.0\n11.421428 0.000000 0.000000\n0.000000 11.477615 0.000000\n0.000000 0.000000 18.595454\nSb Te W C O F\n8 12 4 16 16 48\ndirect\n0.250000 0.650868 0.935602 Sb\n0.750000 0.349132 0.064398 Sb\n0.750000 0.514494 0.755428 Sb\n0.250000 0.150868 0.564398 Sb\n0.750000 0.849132 0.435602 Sb\n0.250000 0.985506 0.255428 Sb\n0.750000 0.014494 0.744572 Sb\n0.250000 0.485506 0.244572 Sb\n0.250000 0.526349 0.533652 Te\n0.750000 0.473651 0.466348 Te\n0.409417 0.750212 0.685782 Te\n0.590583 0.249788 0.314218 Te\n0.909417 0.249788 0.314218 Te\n0.750000 0.973651 0.033652 Te\n0.409417 0.250212 0.814218 Te\n0.909417 0.749788 0.185782 Te\n0.590583 0.749788 0.185782 Te\n0.090583 0.750212 0.685782 Te\n0.090583 0.250212 0.814218 Te\n0.250000 0.026349 0.966348 Te\n0.750000 0.131179 0.454361 W\n0.750000 0.631179 0.045639 W\n0.250000 0.368821 0.954361 W\n0.250000 0.868821 0.545639 W\n0.439794 0.863815 0.546517 C\n0.750000 0.304943 0.503539 C\n0.250000 0.704293 0.425175 C\n0.560206 0.636185 0.046517 C\n0.060206 0.363815 0.953483 C\n0.750000 0.804943 0.996461 C\n0.439794 0.363815 0.953483 C\n0.939794 0.136185 0.453483 C\n0.750000 0.795707 0.925175 C\n0.250000 0.195057 0.003539 C\n0.250000 0.695057 0.496461 C\n0.750000 0.295707 0.574825 C\n0.560206 0.136185 0.453483 C\n0.060206 0.863815 0.546517 C\n0.939794 0.636185 0.046517 C\n0.250000 0.204293 0.074825 C\n0.750000 0.660014 0.160242 O\n0.250000 0.839986 0.660242 O\n0.037337 0.631831 0.028524 O\n0.962663 0.368169 0.971476 O\n0.250000 0.719105 0.363095 O\n0.037337 0.131831 0.471476 O\n0.250000 0.339986 0.839758 O\n0.750000 0.160014 0.339758 O\n0.750000 0.280895 0.636905 O\n0.537337 0.368169 0.971476 O\n0.537337 0.868169 0.528524 O\n0.750000 0.780895 0.863095 O\n0.462663 0.631831 0.028524 O\n0.462663 0.131831 0.471476 O\n0.962663 0.868169 0.528524 O\n0.250000 0.219105 0.136905 O\n0.125555 0.870056 0.255232 F\n0.250000 0.449372 0.053045 F\n0.374445 0.870056 0.255232 F\n0.877206 0.517400 0.528628 F\n0.517492 0.378718 0.788538 F\n0.250000 0.949372 0.446955 F\n0.371890 0.233030 0.614146 F\n0.874445 0.129944 0.744768 F\n0.482508 0.121282 0.288538 F\n0.128110 0.733030 0.885854 F\n0.622794 0.517400 0.528628 F\n0.377206 0.482600 0.471372 F\n0.750000 0.239010 0.987367 F\n0.750000 0.739010 0.512633 F\n0.982508 0.878718 0.711462 F\n0.750000 0.018141 0.847913 F\n0.750000 0.050628 0.553045 F\n0.125555 0.370056 0.244768 F\n0.517492 0.878718 0.711462 F\n0.371890 0.733030 0.885854 F\n0.628110 0.766970 0.385854 F\n0.377206 0.982600 0.028628 F\n0.122794 0.482600 0.471372 F\n0.250000 0.481859 0.347913 F\n0.017492 0.621282 0.211462 F\n0.622794 0.017400 0.971372 F\n0.482508 0.621282 0.211462 F\n0.750000 0.889822 0.146143 F\n0.625555 0.629944 0.755232 F\n0.877206 0.017400 0.971372 F\n0.122794 0.982600 0.028628 F\n0.750000 0.389822 0.353857 F\n0.750000 0.550628 0.946955 F\n0.250000 0.981859 0.152087 F\n0.625555 0.129944 0.744768 F\n0.250000 0.110178 0.853857 F\n0.871890 0.266970 0.114146 F\n0.874445 0.629944 0.755232 F\n0.250000 0.610178 0.646143 F\n0.982508 0.378718 0.788538 F\n0.871890 0.766970 0.385854 F\n0.750000 0.518141 0.652087 F\n0.628110 0.266970 0.114146 F\n0.374445 0.370056 0.244768 F\n0.128110 0.233030 0.614146 F\n0.250000 0.260990 0.487367 F\n0.017492 0.121282 0.288538 F\n0.250000 0.760990 0.012633 F\n",
"nsites": 104,
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"elements": [
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],
"chemical_system": "C-F-O-Sb-Te-W",
"density": 3.1339821806600385,
"density_atomic": 0.0426633048253438,
"volume": 2437.692073451835,
"volume_molar": 14.115504611406934,
"formula_full": "Sb8 Te12 W4 C16 O16 F48",
"formula_reduced": "Sb2Te3WC4(OF3)4",
"formula_anonymous": "AB2C3D4E4F12",
"energy": -601.4154812099999,
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"updated_at": "2021-11-28T01:34:38.295000Z",
"spacegroup": 62
},
{
"id": "mp-722686",
"created_at": "2022-09-04T14:39:45.022260Z",
"structure_string": "Si4 H40 C8 N16 O8 F24\n1.0\n8.290001 0.000000 0.000000\n0.000000 9.225988 0.000000\n0.000000 0.000000 12.733602\nSi H C N O F\n4 40 8 16 8 24\ndirect\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.586998 0.734512 0.665537 H\n0.913002 0.234512 0.334463 H\n0.086998 0.265488 0.834463 H\n0.413002 0.765488 0.165537 H\n0.413002 0.265488 0.334463 H\n0.086998 0.765488 0.665537 H\n0.913002 0.734512 0.165537 H\n0.586998 0.234512 0.834463 H\n0.745313 0.610006 0.651931 H\n0.754687 0.110006 0.348069 H\n0.245313 0.389994 0.848069 H\n0.254687 0.889994 0.151931 H\n0.254687 0.389994 0.348069 H\n0.245313 0.889994 0.651931 H\n0.754687 0.610006 0.151931 H\n0.745313 0.110006 0.848069 H\n0.669546 0.371856 0.594786 H\n0.830454 0.871856 0.405214 H\n0.169546 0.628144 0.905214 H\n0.330454 0.128144 0.094786 H\n0.330454 0.628144 0.405214 H\n0.169546 0.128144 0.594786 H\n0.830454 0.371856 0.094786 H\n0.669546 0.871856 0.905214 H\n0.467490 0.318149 0.601959 H\n0.032510 0.818149 0.398041 H\n0.967490 0.681851 0.898041 H\n0.532510 0.181851 0.101959 H\n0.532510 0.681851 0.398041 H\n0.967490 0.181851 0.601959 H\n0.032510 0.318149 0.101959 H\n0.467490 0.818149 0.898041 H\n0.284386 0.502990 0.624558 H\n0.215614 0.002990 0.375442 H\n0.784386 0.497010 0.875442 H\n0.715614 0.997010 0.124558 H\n0.715614 0.497010 0.375442 H\n0.784386 0.997010 0.624558 H\n0.215614 0.502990 0.124558 H\n0.284386 0.002990 0.875442 H\n0.514968 0.529024 0.646169 C\n0.985032 0.029024 0.353831 C\n0.014968 0.470976 0.853831 C\n0.485032 0.970976 0.146169 C\n0.485032 0.470976 0.353831 C\n0.014968 0.970976 0.646169 C\n0.985032 0.529024 0.146169 C\n0.514968 0.029024 0.853831 C\n0.625734 0.629469 0.665740 N\n0.874266 0.129469 0.334260 N\n0.125734 0.370531 0.834260 N\n0.374266 0.870531 0.165740 N\n0.374266 0.370531 0.334260 N\n0.125734 0.870531 0.665740 N\n0.874266 0.629469 0.165740 N\n0.625734 0.129469 0.834260 N\n0.552952 0.395744 0.615435 N\n0.947048 0.895744 0.384565 N\n0.052952 0.604256 0.884565 N\n0.447048 0.104256 0.115435 N\n0.447048 0.604256 0.384565 N\n0.052952 0.104256 0.615435 N\n0.947048 0.395744 0.115435 N\n0.552952 0.895744 0.884565 N\n0.363693 0.568960 0.661359 O\n0.136307 0.068960 0.338641 O\n0.863693 0.431040 0.838641 O\n0.636307 0.931040 0.161359 O\n0.636307 0.431040 0.338641 O\n0.863693 0.931040 0.661359 O\n0.136307 0.568960 0.161359 O\n0.363693 0.068960 0.838641 O\n0.968582 0.595559 0.613526 F\n0.531418 0.095559 0.386474 F\n0.468582 0.404441 0.886474 F\n0.031418 0.904441 0.113526 F\n0.031418 0.404441 0.386474 F\n0.468582 0.904441 0.613526 F\n0.531418 0.595559 0.113526 F\n0.968582 0.095559 0.886474 F\n0.121689 0.636138 0.453292 F\n0.378311 0.136138 0.546708 F\n0.621689 0.363862 0.046708 F\n0.878311 0.863862 0.953292 F\n0.878311 0.363862 0.546708 F\n0.621689 0.863862 0.453292 F\n0.378311 0.636138 0.953292 F\n0.121689 0.136138 0.046708 F\n0.165518 0.416001 0.556554 F\n0.334482 0.916001 0.443446 F\n0.665518 0.583999 0.943446 F\n0.834482 0.083999 0.056554 F\n0.834482 0.583999 0.443446 F\n0.665518 0.083999 0.556554 F\n0.334482 0.416001 0.056554 F\n0.165518 0.916001 0.943446 F\n",
"nsites": 100,
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"elements": [
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"C",
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],
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"volume": 973.9098086524122,
"volume_molar": 5.8650219552494915,
"formula_full": "Si4 H40 C8 N16 O8 F24",
"formula_reduced": "SiH10C2N4(OF3)2",
"formula_anonymous": "AB2C2D4E6F10",
"energy": -599.97408964,
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"spacegroup": 61
},
{
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"id": "mp-1197007",
"created_at": "2022-09-04T14:39:58.810126Z",
"structure_string": "Ni1 H20 Pt1 C4 N4 O12\n1.0\n-3.622701 3.793413 7.476489\n3.622701 -3.793413 7.476489\n3.622701 3.793413 -7.476489\nNi H Pt C N O\n1 20 1 4 4 12\ndirect\n0.500000 0.500000 0.000000 Ni\n0.629794 0.808888 0.608393 H\n0.200494 0.021401 0.391607 H\n0.799506 0.191112 0.820906 H\n0.370206 0.978599 0.179094 H\n0.637693 0.022281 0.854277 H\n0.168004 0.783416 0.145723 H\n0.831996 0.977719 0.615412 H\n0.362307 0.216584 0.384588 H\n0.699580 0.818336 0.834579 H\n0.983757 0.865001 0.165421 H\n0.016243 0.181664 0.881244 H\n0.300420 0.134999 0.118756 H\n0.810140 0.422327 0.606109 H\n0.816218 0.204031 0.393891 H\n0.183782 0.577673 0.387813 H\n0.189860 0.795969 0.612187 H\n0.795675 0.444703 0.348940 H\n0.095763 0.446735 0.651060 H\n0.904237 0.555297 0.350972 H\n0.204325 0.553265 0.649028 H\n0.000000 0.000000 0.000000 Pt\n0.682065 0.788404 0.110371 C\n0.678033 0.571694 0.889629 C\n0.321967 0.211596 0.893661 C\n0.317935 0.428306 0.106339 C\n0.708700 0.901978 0.802092 N\n0.099886 0.906608 0.197908 N\n0.900114 0.098022 0.806723 N\n0.291300 0.093392 0.193277 N\n0.609044 0.792262 0.193554 O\n0.598708 0.415490 0.806446 O\n0.401292 0.207738 0.816782 O\n0.390956 0.584510 0.183218 O\n0.757580 0.940895 0.187751 O\n0.753144 0.569829 0.812249 O\n0.246856 0.059105 0.816685 O\n0.242420 0.430171 0.183315 O\n0.774720 0.500000 0.274720 O\n0.225280 0.500000 0.725280 O\n0.853582 0.353582 0.500000 O\n0.146418 0.646418 0.500000 O\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Ni",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-Pt",
"density": 2.3030458134538363,
"density_atomic": 0.10219484310065086,
"volume": 410.97964168930275,
"volume_molar": 5.892802980350823,
"formula_full": "Ni1 H20 Pt1 C4 N4 O12",
"formula_reduced": "NiH20PtC4(NO3)4",
"formula_anonymous": "ABC4D4E12F20",
"energy": -253.67535216,
"energy_per_atom": -6.039889337142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.44635216,
"band_gap": 2.3293,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0011847,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.371000Z",
"spacegroup": 23
}
]
}