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"results": [
{
"id": "mp-1202301",
"created_at": "2022-09-04T14:40:07.413009Z",
"structure_string": "P4 H72 Pt4 C24 S12 Cl4 F24\n1.0\n25.112824 0.000000 0.000000\n0.000000 8.747135 0.000000\n0.000000 2.113189 8.564123\nP H Pt C S Cl F\n4 72 4 24 12 4 24\ndirect\n0.337890 0.985719 0.024295 P\n0.837890 0.514281 0.975705 P\n0.662110 0.014281 0.975705 P\n0.162110 0.485719 0.024295 P\n0.489420 0.046186 0.659241 H\n0.989420 0.453814 0.340759 H\n0.510580 0.953814 0.340759 H\n0.010580 0.546186 0.659241 H\n0.527707 0.064689 0.825985 H\n0.027707 0.435311 0.174015 H\n0.472293 0.935311 0.174015 H\n0.972293 0.564689 0.825985 H\n0.455582 0.058081 0.836320 H\n0.955582 0.441919 0.163680 H\n0.544418 0.941919 0.163680 H\n0.044418 0.558081 0.836320 H\n0.502813 0.490968 0.845896 H\n0.002813 0.009032 0.154104 H\n0.497187 0.509032 0.154104 H\n0.997187 0.990968 0.845896 H\n0.463758 0.324606 0.949001 H\n0.963758 0.175394 0.050999 H\n0.536242 0.675394 0.050999 H\n0.036242 0.824606 0.949001 H\n0.534693 0.305897 0.927278 H\n0.034693 0.194103 0.072722 H\n0.465307 0.694103 0.072722 H\n0.965307 0.805897 0.927278 H\n0.362742 0.588616 0.177948 H\n0.862742 0.911384 0.822052 H\n0.637258 0.411384 0.822052 H\n0.137258 0.088616 0.177948 H\n0.369879 0.380392 0.188262 H\n0.869879 0.119608 0.811738 H\n0.630121 0.619608 0.811738 H\n0.130121 0.880392 0.188262 H\n0.304975 0.472685 0.162200 H\n0.804975 0.027315 0.837800 H\n0.695025 0.527315 0.837800 H\n0.195025 0.972685 0.162200 H\n0.421896 0.781611 0.558895 H\n0.921896 0.718389 0.441105 H\n0.578104 0.218389 0.441105 H\n0.078104 0.281611 0.558895 H\n0.354813 0.750026 0.502672 H\n0.854813 0.749974 0.497328 H\n0.645187 0.249974 0.497328 H\n0.145187 0.250026 0.502672 H\n0.367214 0.813828 0.679489 H\n0.867214 0.686172 0.320511 H\n0.632786 0.186172 0.320511 H\n0.132786 0.313828 0.679489 H\n0.316060 0.392566 0.856462 H\n0.816060 0.107434 0.143538 H\n0.683940 0.607434 0.143538 H\n0.183940 0.892566 0.856462 H\n0.308961 0.600102 0.843808 H\n0.808961 0.899898 0.156192 H\n0.691039 0.399898 0.156192 H\n0.191039 0.100102 0.843808 H\n0.292954 0.522732 0.678397 H\n0.792954 0.977268 0.321603 H\n0.707046 0.477268 0.321603 H\n0.207046 0.022732 0.678397 H\n0.291124 0.201952 0.573945 H\n0.791124 0.298048 0.426055 H\n0.708876 0.798048 0.426055 H\n0.208876 0.701952 0.573945 H\n0.265392 0.262620 0.376160 H\n0.765392 0.237380 0.623840 H\n0.734608 0.737380 0.623840 H\n0.234608 0.762620 0.376160 H\n0.328015 0.160326 0.413517 H\n0.828015 0.339674 0.586483 H\n0.671985 0.839674 0.586483 H\n0.171985 0.660326 0.413517 H\n0.412287 0.382058 0.560532 Pt\n0.912287 0.117942 0.439468 Pt\n0.587713 0.617942 0.439468 Pt\n0.087713 0.882058 0.560532 Pt\n0.490200 0.096174 0.761675 C\n0.990200 0.403826 0.238325 C\n0.509800 0.903826 0.238325 C\n0.009800 0.596174 0.761675 C\n0.498174 0.363098 0.872769 C\n0.998174 0.136902 0.127231 C\n0.501826 0.636902 0.127231 C\n0.001826 0.863098 0.872769 C\n0.344537 0.472178 0.215515 C\n0.844537 0.027822 0.784485 C\n0.655463 0.527822 0.784485 C\n0.155463 0.972178 0.215515 C\n0.381952 0.742394 0.601411 C\n0.881952 0.757606 0.398589 C\n0.618048 0.257606 0.398589 C\n0.118048 0.242394 0.601411 C\n0.319223 0.510687 0.779890 C\n0.819223 0.989313 0.220110 C\n0.680777 0.489313 0.220110 C\n0.180777 0.010687 0.779890 C\n0.301228 0.243445 0.450145 C\n0.801228 0.256555 0.549855 C\n0.698772 0.756555 0.549855 C\n0.198772 0.743445 0.450145 C\n0.492538 0.307615 0.689663 S\n0.992538 0.192385 0.310337 S\n0.507462 0.692385 0.310337 S\n0.007462 0.807615 0.689663 S\n0.387855 0.543366 0.719985 S\n0.887855 0.956634 0.280015 S\n0.612145 0.456634 0.280015 S\n0.112145 0.043366 0.719985 S\n0.333093 0.433299 0.422815 S\n0.833093 0.066701 0.577185 S\n0.666907 0.566701 0.577185 S\n0.166907 0.933299 0.422815 S\n0.443161 0.228818 0.394517 Cl\n0.943161 0.271182 0.605483 Cl\n0.556839 0.771182 0.605483 Cl\n0.056839 0.728818 0.394517 Cl\n0.383579 0.869231 0.975685 F\n0.883579 0.630769 0.024315 F\n0.616421 0.130769 0.024315 F\n0.116421 0.369231 0.975685 F\n0.384331 0.119011 0.022614 F\n0.884331 0.380989 0.977386 F\n0.615669 0.880989 0.977386 F\n0.115669 0.619011 0.022614 F\n0.292513 0.852125 0.024252 F\n0.792513 0.647875 0.975748 F\n0.707487 0.147875 0.975748 F\n0.207487 0.352125 0.024252 F\n0.293367 0.101577 0.072398 F\n0.793367 0.398423 0.927602 F\n0.706633 0.898423 0.927602 F\n0.206633 0.601577 0.072398 F\n0.326413 0.063171 0.837870 F\n0.826413 0.436829 0.162130 F\n0.673587 0.936829 0.162130 F\n0.173587 0.563171 0.837870 F\n0.350274 0.907296 0.209720 F\n0.850274 0.592704 0.790280 F\n0.649726 0.092704 0.790280 F\n0.149726 0.407296 0.209720 F\n",
"nsites": 144,
"nelements": 7,
"elements": [
"P",
"H",
"Pt",
"C",
"S",
"Cl",
"F"
],
"chemical_system": "C-Cl-F-H-P-Pt-S",
"density": 1.983930225415507,
"density_atomic": 0.07654524434133768,
"volume": 1881.2403205333278,
"volume_molar": 7.867426398360569,
"formula_full": "P4 H72 Pt4 C24 S12 Cl4 F24",
"formula_reduced": "PH18PtC6S3ClF6",
"formula_anonymous": "ABCD3E6F6G18",
"energy": -734.8966062100001,
"energy_per_atom": -5.103448654236112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -715.31660621,
"band_gap": 3.2089,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.019434,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.124000Z",
"spacegroup": 14
},
{
"id": "mp-1224548",
"created_at": "2022-09-04T14:42:04.790548Z",
"structure_string": "K3 Na7 Mg2 H12 S6 N2 O36\n1.0\n8.717150 -5.530831 0.000000\n8.717150 5.530831 0.000000\n5.207965 0.000000 8.913804\nK Na Mg H S N O\n3 7 2 12 6 2 36\ndirect\n0.999107 0.500672 0.502021 K\n0.500672 0.502021 0.999107 K\n0.502021 0.999107 0.500672 K\n0.271847 0.739647 0.259032 Na\n0.739647 0.259032 0.271847 Na\n0.259032 0.271847 0.739647 Na\n0.723921 0.267597 0.739178 Na\n0.267597 0.739178 0.723921 Na\n0.739178 0.723921 0.267597 Na\n0.127962 0.127962 0.127962 Na\n0.001664 0.001664 0.001664 Mg\n0.876759 0.876759 0.876759 Mg\n0.233796 0.967254 0.376765 H\n0.967254 0.376765 0.233796 H\n0.376765 0.233796 0.967254 H\n0.776057 0.015315 0.633374 H\n0.015315 0.633374 0.776057 H\n0.633374 0.776057 0.015315 H\n0.378070 0.964232 0.240761 H\n0.964232 0.240761 0.378070 H\n0.240761 0.378070 0.964232 H\n0.633503 0.017998 0.772622 H\n0.017998 0.772622 0.633503 H\n0.772622 0.633503 0.017998 H\n0.100866 0.621991 0.095405 S\n0.621991 0.095405 0.100866 S\n0.095405 0.100866 0.621991 S\n0.892416 0.387695 0.897298 S\n0.387695 0.897298 0.892416 S\n0.897298 0.892416 0.387695 S\n0.427649 0.427649 0.427649 N\n0.572059 0.572059 0.572059 N\n0.189674 0.625543 0.173269 O\n0.625543 0.173269 0.189674 O\n0.173269 0.189674 0.625543 O\n0.798964 0.399874 0.814031 O\n0.399874 0.814031 0.798964 O\n0.814031 0.798964 0.399874 O\n0.016877 0.782020 0.021785 O\n0.782020 0.021785 0.016877 O\n0.021785 0.016877 0.782020 O\n0.969368 0.225425 0.964184 O\n0.225425 0.964184 0.969368 O\n0.964184 0.969368 0.225425 O\n0.985794 0.545717 0.203706 O\n0.545717 0.203706 0.985794 O\n0.203706 0.985794 0.545717 O\n0.010853 0.462996 0.792545 O\n0.462996 0.792545 0.010853 O\n0.792545 0.010853 0.462996 O\n0.200706 0.551764 0.973780 O\n0.551764 0.973780 0.200706 O\n0.973780 0.200706 0.551764 O\n0.796356 0.456685 0.021350 O\n0.456685 0.021350 0.796356 O\n0.021350 0.796356 0.456685 O\n0.296125 0.506269 0.481058 O\n0.506269 0.481058 0.296125 O\n0.481058 0.296125 0.506269 O\n0.703638 0.495172 0.516478 O\n0.495172 0.516478 0.703638 O\n0.516478 0.703638 0.495172 O\n0.276901 0.277566 0.951221 O\n0.277566 0.951221 0.276901 O\n0.951221 0.276901 0.277566 O\n0.738812 0.739795 0.019154 O\n0.739795 0.019154 0.738812 O\n0.019154 0.738812 0.739795 O\n",
"nsites": 68,
"nelements": 7,
"elements": [
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],
"chemical_system": "H-K-Mg-N-Na-O-S",
"density": 2.1933387764272143,
"density_atomic": 0.07911356027043556,
"volume": 859.5239522473032,
"volume_molar": 7.612020922095263,
"formula_full": "K3 Na7 Mg2 H12 S6 N2 O36",
"formula_reduced": "K3Na7Mg2H12S6(NO18)2",
"formula_anonymous": "A2B2C3D6E7F12G36",
"energy": -405.15411796,
"energy_per_atom": -5.9581487935294115,
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"energy_uncorrected": -380.42211796,
"band_gap": 3.4588,
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"total_magnetization": 0.0026075,
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"updated_at": "2021-11-28T01:35:32.958000Z",
"spacegroup": 146
},
{
"id": "mp-1195359",
"created_at": "2022-09-04T14:39:06.492495Z",
"structure_string": "Er4 H40 C24 S24 N12 O68 F72\n1.0\n-13.221076 0.000000 1.020929\n-0.027599 0.000000 -13.260915\n0.000000 -18.819057 0.000000\nEr H C S N O F\n4 40 24 24 12 68 72\ndirect\n0.151497 0.213954 0.254092 Er\n0.651497 0.713954 0.245908 Er\n0.848503 0.786046 0.745908 Er\n0.348503 0.286046 0.754092 Er\n0.345624 0.107592 0.235098 H\n0.845624 0.607592 0.264902 H\n0.654376 0.892408 0.764902 H\n0.154376 0.392408 0.735098 H\n0.360102 0.220966 0.205807 H\n0.860102 0.720966 0.294193 H\n0.639898 0.779034 0.794193 H\n0.139898 0.279034 0.705807 H\n0.107146 0.188868 0.411167 H\n0.607146 0.688868 0.088833 H\n0.892854 0.811132 0.588833 H\n0.392854 0.311132 0.911167 H\n0.215543 0.245457 0.403112 H\n0.715543 0.745457 0.096888 H\n0.784457 0.754543 0.596888 H\n0.284457 0.254543 0.903112 H\n0.182363 0.990839 0.253189 H\n0.682363 0.490839 0.246811 H\n0.817637 0.009161 0.746811 H\n0.317637 0.509161 0.753189 H\n0.130161 0.012723 0.327554 H\n0.630161 0.512723 0.172446 H\n0.869839 0.987277 0.672446 H\n0.369839 0.487277 0.827554 H\n0.965133 0.077047 0.276673 H\n0.465133 0.577047 0.223327 H\n0.034867 0.922953 0.723327 H\n0.534867 0.422953 0.776673 H\n0.935868 0.185873 0.301988 H\n0.435868 0.685873 0.198012 H\n0.064132 0.814127 0.698012 H\n0.564132 0.314127 0.801988 H\n0.094515 0.146958 0.107159 H\n0.594515 0.646958 0.392841 H\n0.905485 0.853042 0.892841 H\n0.405485 0.353042 0.607159 H\n0.069626 0.050881 0.154036 H\n0.569626 0.550881 0.345964 H\n0.930374 0.949119 0.845964 H\n0.430374 0.449119 0.654036 H\n0.277872 0.527056 0.363453 C\n0.777872 0.027056 0.136547 C\n0.722128 0.472944 0.636547 C\n0.222128 0.972944 0.863453 C\n0.518774 0.236753 0.404213 C\n0.018774 0.736753 0.095787 C\n0.481226 0.763247 0.595787 C\n0.981226 0.263247 0.904213 C\n0.258989 0.483903 0.090831 C\n0.758989 0.983903 0.409169 C\n0.741011 0.516097 0.909169 C\n0.241011 0.016097 0.590831 C\n0.561178 0.253288 0.115524 C\n0.061178 0.753288 0.384476 C\n0.438822 0.746712 0.884476 C\n0.938822 0.246712 0.615524 C\n0.914995 0.383790 0.145204 C\n0.414995 0.883790 0.354796 C\n0.085005 0.616210 0.854796 C\n0.585005 0.116210 0.645204 C\n0.854985 0.428940 0.417806 C\n0.354985 0.928940 0.082194 C\n0.145015 0.571060 0.582194 C\n0.645015 0.071060 0.917806 C\n0.338221 0.413598 0.329065 S\n0.838221 0.913598 0.170935 S\n0.661779 0.586402 0.670935 S\n0.161779 0.086402 0.829065 S\n0.461732 0.351200 0.440829 S\n0.961732 0.851200 0.059171 S\n0.538268 0.648800 0.559171 S\n0.038268 0.148800 0.940829 S\n0.275815 0.344632 0.092643 S\n0.775815 0.844632 0.407357 S\n0.724185 0.655368 0.907357 S\n0.224185 0.155368 0.592643 S\n0.488117 0.355629 0.077597 S\n0.988117 0.855629 0.422403 S\n0.511883 0.644371 0.922403 S\n0.011883 0.144371 0.577597 S\n0.982830 0.427907 0.228312 S\n0.482830 0.927907 0.271688 S\n0.017170 0.572093 0.771688 S\n0.517170 0.072093 0.728312 S\n0.821720 0.382241 0.326314 S\n0.321720 0.882241 0.173686 S\n0.178280 0.617759 0.673686 S\n0.678280 0.117759 0.826314 S\n0.356331 0.348114 0.397127 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{
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},
{
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{
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{
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{
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{
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0.122452 H\n0.530841 0.221508 0.583391 H\n0.778492 0.469159 0.916609 H\n0.469159 0.778492 0.416609 H\n0.221508 0.530841 0.083391 H\n0.284912 0.297246 0.668409 H\n0.702754 0.715088 0.831591 H\n0.715088 0.702754 0.331591 H\n0.297246 0.284912 0.168409 H\n0.318297 0.740470 0.617696 H\n0.259530 0.681703 0.882304 H\n0.681703 0.259530 0.382304 H\n0.740470 0.318297 0.117696 H\n0.241037 0.435419 0.609853 H\n0.564581 0.758963 0.890147 H\n0.758963 0.564581 0.390147 H\n0.435419 0.241037 0.109853 H\n0.381510 0.653192 0.621093 C\n0.346808 0.618490 0.878907 C\n0.618490 0.346808 0.378907 C\n0.653192 0.381510 0.121093 C\n0.576200 0.530012 0.608850 C\n0.469988 0.423800 0.891150 C\n0.423800 0.469988 0.391150 C\n0.530012 0.576200 0.108850 C\n0.289239 0.379096 0.667442 C\n0.620904 0.710761 0.832558 C\n0.710761 0.620904 0.332558 C\n0.379096 0.289239 0.167442 C\n0.436656 0.449924 0.638237 C\n0.550076 0.563344 0.861763 C\n0.563344 0.550076 0.361763 C\n0.449924 0.436656 0.138237 C\n0.495464 0.245376 0.655097 C\n0.754624 0.504536 0.844903 C\n0.504536 0.754624 0.344903 C\n0.245376 0.495464 0.155097 C\n0.551896 0.436671 0.623215 C\n0.563329 0.448104 0.876785 C\n0.448104 0.563329 0.376785 C\n0.436671 0.551896 0.123215 C\n0.351982 0.563471 0.636548 C\n0.436529 0.648018 0.863452 C\n0.648018 0.436529 0.363452 C\n0.563471 0.351982 0.136548 C\n0.408315 0.361253 0.653353 N\n0.638747 0.591685 0.846647 N\n0.591685 0.638747 0.346647 N\n0.361253 0.408315 0.153353 N\n0.492181 0.636899 0.607480 N\n0.363101 0.507819 0.892520 N\n0.507819 0.363101 0.392520 N\n0.636899 0.492181 0.107480 N\n0.392955 0.065476 0.555311 O\n0.934524 0.607045 0.944689 O\n0.607045 0.934524 0.444689 O\n0.065476 0.392955 0.055311 O\n0.278046 0.290436 0.436527 O\n0.709564 0.721954 0.063473 O\n0.721954 0.709564 0.563473 O\n0.290436 0.278046 0.936527 O\n0.087937 0.359487 0.533557 O\n0.640513 0.912063 0.966443 O\n0.912063 0.640513 0.466443 O\n0.359487 0.087937 0.033557 O\n0.852135 0.505835 0.576283 O\n0.494165 0.147865 0.923717 O\n0.147865 0.494165 0.423717 O\n0.505835 0.852135 0.076283 O\n0.839080 0.146740 0.489173 O\n0.853260 0.160920 0.010827 O\n0.160920 0.853260 0.510827 O\n0.146740 0.839080 0.989173 O\n0.903938 0.282125 0.545083 O\n0.717875 0.096062 0.954917 O\n0.096062 0.717875 0.454917 O\n0.282125 0.903938 0.045083 O\n0.966620 0.217786 0.382335 O\n0.782214 0.033380 0.117665 O\n0.033380 0.782214 0.617665 O\n0.217786 0.966620 0.882335 O\n0.505918 0.855200 0.594009 O\n0.144800 0.494082 0.905991 O\n0.494082 0.144800 0.405991 O\n0.855200 0.505918 0.094009 O\n0.300883 0.925193 0.565456 O\n0.074807 0.699117 0.934544 O\n0.699117 0.074807 0.434544 O\n0.925193 0.300883 0.065456 O\n0.093813 0.357218 0.357031 O\n0.642782 0.906187 0.142969 O\n0.906187 0.642782 0.642969 O\n0.357218 0.093813 0.857031 O\n0.226105 0.971927 0.367032 O\n0.028073 0.773895 0.132968 O\n0.773895 0.028073 0.632968 O\n0.971927 0.226105 0.867032 O\n0.174094 0.155409 0.259826 O\n0.844591 0.825906 0.240174 O\n0.825906 0.844591 0.740174 O\n0.155409 0.174094 0.759826 O\n0.970789 0.353333 0.212104 O\n0.646667 0.029211 0.287896 O\n0.029211 0.646667 0.787896 O\n0.353333 0.970789 0.712104 O\n0.042870 0.079416 0.525374 O\n0.920584 0.957130 0.974626 O\n0.957130 0.920584 0.474626 O\n0.079416 0.042870 0.025374 O\n0.361273 0.070533 0.335497 O\n0.929467 0.638727 0.164503 O\n0.638727 0.929467 0.664503 O\n0.070533 0.361273 0.835497 O\n0.973253 0.330625 0.710317 O\n0.669375 0.026747 0.789683 O\n0.026747 0.669375 0.289683 O\n0.330625 0.973253 0.210317 O\n0.912717 0.087283 0.750000 O\n0.087283 0.912717 0.250000 O\n0.213187 0.123538 0.473367 F\n0.876462 0.786813 0.026633 F\n0.786813 0.876462 0.526633 F\n0.123538 0.213187 0.973367 F\n",
"nsites": 182,
"nelements": 7,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "Al-C-F-H-N-O-P",
"density": 1.9324868563722095,
"density_atomic": 0.08299809889591009,
"volume": 2192.8213106212297,
"volume_molar": 7.255757469279521,
"formula_full": "Al16 P16 H44 C28 N8 O66 F4",
"formula_reduced": "Al8P8H22C14N4O33F2",
"formula_anonymous": "A2B4C8D8E14F22G33",
"energy": -1272.33528819,
"energy_per_atom": -6.990853231813187,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1225.14528819,
"band_gap": 0.6758,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0371031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.270000Z",
"spacegroup": 15
}
]
}