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{
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Cl\n0.761754 0.163155 0.790014 Cl\n0.738246 0.663155 0.709986 Cl\n0.261754 0.163155 0.709986 Cl\n0.238246 0.663155 0.790014 Cl\n0.238246 0.836845 0.209986 Cl\n0.261754 0.336845 0.290014 Cl\n0.817650 0.750000 0.000000 O\n0.682350 0.250000 0.500000 O\n0.182350 0.250000 0.000000 O\n0.317650 0.750000 0.500000 O\n",
"nsites": 236,
"nelements": 6,
"elements": [
"B",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "B-C-Cl-H-N-O",
"density": 1.4120209484549946,
"density_atomic": 0.09818897505134579,
"volume": 2403.5285007974567,
"volume_molar": 6.1332148103703625,
"formula_full": "B8 H104 C32 N80 Cl8 O4",
"formula_reduced": "B2H26C8N20Cl2O",
"formula_anonymous": "AB2C2D8E20F26",
"energy": -1533.02958416,
"energy_per_atom": -6.495888068474576,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1496.48958416,
"band_gap": 4.1207,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.211000Z",
"spacegroup": 60
},
{
"id": "mp-1198774",
"created_at": "2022-09-04T14:40:33.827592Z",
"structure_string": "Si26 H156 C52\n1.0\n10.184775 -0.025598 2.019963\n4.330549 15.478292 3.926019\n-0.042777 -0.031015 17.940112\nSi H C\n26 156 52\ndirect\n0.751911 0.612744 0.729369 Si\n0.248089 0.387256 0.270631 Si\n0.786662 0.707393 0.802509 Si\n0.213338 0.292607 0.197491 Si\n0.720168 0.852352 0.731728 Si\n0.279832 0.147648 0.268272 Si\n0.610325 0.839006 0.631894 Si\n0.389675 0.160994 0.368106 Si\n0.556646 0.703789 0.669881 Si\n0.443354 0.296211 0.330119 Si\n0.715651 0.474408 0.797518 Si\n0.284349 0.525592 0.202482 Si\n0.894551 0.340684 0.812402 Si\n0.105449 0.659316 0.187598 Si\n0.096200 0.351133 0.847884 Si\n0.903800 0.648867 0.152116 Si\n0.814334 0.237118 0.914516 Si\n0.185666 0.762882 0.085484 Si\n0.952744 0.279552 0.698816 Si\n0.047256 0.720448 0.301184 Si\n0.911115 0.908687 0.675055 Si\n0.088885 0.091313 0.324945 Si\n0.573276 0.950880 0.810579 Si\n0.426724 0.049120 0.189421 Si\n0.497081 0.666373 0.562348 Si\n0.502919 0.333627 0.437652 Si\n0.930868 0.660533 0.627219 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"nelements": 1,
"elements": [
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],
"chemical_system": "Si",
"density": 1.9693213852509355,
"density_atomic": 0.042226524675571815,
"volume": 5494.176984311777,
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"total_magnetization": 0.0022583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.608000Z",
"spacegroup": 205
},
{
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"created_at": "2022-09-04T14:40:11.479384Z",
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"elements": [
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"band_gap": 3.7157,
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"is_magnetic": false,
"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:37:35.923000Z",
"spacegroup": 205
},
{
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"elements": [
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"updated_at": "2021-11-28T01:37:04.017000Z",
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C\n0.228690 0.380695 0.409606 C\n0.771310 0.619305 0.909606 C\n0.880695 0.271310 0.659606 C\n0.119305 0.728690 0.159606 C\n0.619305 0.771310 0.090394 C\n0.380695 0.228690 0.590394 C\n0.271310 0.880695 0.340394 C\n0.728690 0.119305 0.840394 C\n0.086244 0.482456 0.327951 C\n0.913756 0.517544 0.827951 C\n0.982456 0.413756 0.577951 C\n0.017544 0.586244 0.077951 C\n0.517544 0.913756 0.172049 C\n0.482456 0.086244 0.672049 C\n0.413756 0.982456 0.422049 C\n0.586244 0.017544 0.922049 C\n0.295714 0.555221 0.335104 C\n0.704286 0.444779 0.835104 C\n0.055221 0.204286 0.585104 C\n0.944779 0.795714 0.085104 C\n0.444779 0.704286 0.164896 C\n0.555221 0.295714 0.664896 C\n0.204286 0.055221 0.414896 C\n0.795714 0.944779 0.914896 C\n0.343736 0.188738 0.286301 Cl\n0.656264 0.811262 0.786301 Cl\n0.688738 0.156264 0.536301 Cl\n0.311262 0.843736 0.036301 Cl\n0.811262 0.656264 0.213699 Cl\n0.188738 0.343736 0.713699 Cl\n0.156264 0.688738 0.463699 Cl\n0.843736 0.311262 0.963699 Cl\n0.245785 0.459503 0.161431 Cl\n0.754215 0.540497 0.661431 Cl\n0.959503 0.254215 0.411431 Cl\n0.040497 0.745785 0.911431 Cl\n0.540497 0.754215 0.338569 Cl\n0.459503 0.245785 0.838569 Cl\n0.254215 0.959503 0.588569 Cl\n0.745785 0.040497 0.088569 Cl\n",
"nsites": 232,
"nelements": 5,
"elements": [
"Mo",
"P",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Mo-P",
"density": 1.1720085757500573,
"density_atomic": 0.0641635124437112,
"volume": 3615.7621545972397,
"volume_molar": 9.385615797269594,
"formula_full": "Mo8 P16 H144 C48 Cl16",
"formula_reduced": "MoP2H18(C3Cl)2",
"formula_anonymous": "AB2C2D6E18",
"energy": -1191.2850730500002,
"energy_per_atom": -5.134849452801725,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1181.46107305,
"band_gap": 1.2965,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0000039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.185000Z",
"spacegroup": 96
},
{
"id": "mp-1202098",
"created_at": "2022-09-04T14:42:05.000263Z",
"structure_string": "K24 Mg24 Mo36 O144\n1.0\n0.000000 10.785469 0.000000\n0.000000 0.000000 10.796036\n32.362899 0.000000 0.000000\nK Mg Mo O\n24 24 36 144\ndirect\n0.309758 0.319030 0.938410 K\n0.690242 0.819030 0.561590 K\n0.190242 0.680970 0.438410 K\n0.809758 0.180970 0.061590 K\n0.679334 0.825623 0.895481 K\n0.320666 0.325623 0.604519 K\n0.820666 0.174377 0.395481 K\n0.179334 0.674377 0.104519 K\n0.185308 0.687781 0.774839 K\n0.814692 0.187781 0.725161 K\n0.314692 0.312219 0.274839 K\n0.685308 0.812219 0.225161 K\n0.466046 0.046918 0.815011 K\n0.533954 0.546918 0.684989 K\n0.033954 0.953082 0.315011 K\n0.966046 0.453082 0.184989 K\n0.037991 0.967596 0.977280 K\n0.962009 0.467596 0.522720 K\n0.462009 0.032404 0.477280 K\n0.537991 0.532404 0.022720 K\n0.926280 0.460194 0.844246 K\n0.073720 0.960194 0.655754 K\n0.573720 0.539806 0.344246 K\n0.426280 0.039806 0.155754 K\n0.601186 0.371723 0.792967 Mg\n0.398814 0.871723 0.707033 Mg\n0.898814 0.628277 0.292967 Mg\n0.101186 0.128277 0.207033 Mg\n0.121771 0.125765 0.866770 Mg\n0.878229 0.625765 0.633230 Mg\n0.378229 0.874235 0.366770 Mg\n0.621771 0.374235 0.133230 Mg\n0.869048 0.603352 0.965293 Mg\n0.130952 0.103352 0.534707 Mg\n0.630952 0.396648 0.465293 Mg\n0.369048 0.896648 0.034707 Mg\n0.853140 0.816999 0.785466 Mg\n0.146860 0.316999 0.714534 Mg\n0.646860 0.183001 0.285466 Mg\n0.353140 0.683001 0.214534 Mg\n0.335339 0.656477 0.889319 Mg\n0.664661 0.156477 0.610681 Mg\n0.164661 0.343523 0.389319 Mg\n0.835339 0.843523 0.110681 Mg\n0.686457 0.147549 0.949192 Mg\n0.313543 0.647549 0.550808 Mg\n0.813543 0.852451 0.449192 Mg\n0.186457 0.352451 0.050808 Mg\n0.130792 0.022732 0.766200 Mo\n0.869208 0.522732 0.733800 Mo\n0.369208 0.977268 0.266200 Mo\n0.630792 0.477268 0.233800 Mo\n0.614739 0.468184 0.904408 Mo\n0.385261 0.968184 0.595592 Mo\n0.885261 0.531816 0.404408 Mo\n0.114739 0.031816 0.095592 Mo\n0.383608 0.982792 0.932947 Mo\n0.616392 0.482792 0.567053 Mo\n0.116392 0.017208 0.432947 Mo\n0.883608 0.517208 0.067053 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O\n0.802093 0.895728 0.728414 O\n0.302093 0.604272 0.271586 O\n0.697907 0.104272 0.228414 O\n",
"nsites": 228,
"nelements": 4,
"elements": [
"K",
"Mg",
"Mo",
"O"
],
"chemical_system": "K-Mg-Mo-O",
"density": 3.2077156413910917,
"density_atomic": 0.06050399760155103,
"volume": 3768.3460438679376,
"volume_molar": 9.95329399498327,
"formula_full": "K24 Mg24 Mo36 O144",
"formula_reduced": "K2Mg2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -1703.96262682,
"energy_per_atom": -7.473520293070175,
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"energy_uncorrected": -1489.76262682,
"band_gap": 4.1196,
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"total_magnetization": 0.0086229,
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"updated_at": "2021-11-28T01:35:33.649000Z",
"spacegroup": 19
}
]
}