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{
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"nsites": 248,
"nelements": 5,
"elements": [
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"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si",
"density": 0.9087305503622741,
"density_atomic": 0.09307572743927524,
"volume": 2664.497037230259,
"volume_molar": 6.470151698711121,
"formula_full": "Li8 Si8 H152 C48 N32",
"formula_reduced": "LiSiH19(C3N2)2",
"formula_anonymous": "ABC4D6E19",
"energy": -1352.69934771,
"energy_per_atom": -5.4544328536693545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1341.14734771,
"band_gap": 3.1236,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1234139,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.735000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:46:19.974977Z",
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{
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C\n0.949300 0.377295 0.935355 C\n0.050700 0.122705 0.435355 C\n0.050700 0.622705 0.064645 C\n0.949300 0.877295 0.564645 C\n0.806165 0.494425 0.993064 C\n0.193835 0.005575 0.493064 C\n0.193835 0.505575 0.006936 C\n0.806165 0.994425 0.506936 C\n0.506275 0.479646 0.618128 C\n0.493725 0.020354 0.118128 C\n0.493725 0.520354 0.381872 C\n0.506275 0.979646 0.881872 C\n0.456858 0.313316 0.640722 C\n0.543142 0.186684 0.140722 C\n0.543142 0.686684 0.359278 C\n0.456858 0.813316 0.859278 C\n0.621314 0.359631 0.533444 C\n0.378686 0.140369 0.033444 C\n0.378686 0.640369 0.466556 C\n0.621314 0.859631 0.966556 C\n0.996306 0.491981 0.614297 C\n0.003694 0.008019 0.114297 C\n0.003694 0.508019 0.385703 C\n0.996306 0.991981 0.885703 C\n0.987745 0.321965 0.576190 C\n0.012255 0.178035 0.076190 C\n0.012255 0.678035 0.423810 C\n0.987745 0.821965 0.923810 C\n0.093271 0.376125 0.717930 C\n0.906729 0.123875 0.217930 C\n0.906729 0.623875 0.282070 C\n0.093271 0.876125 0.782070 C\n0.750869 0.533406 0.737097 N\n0.249131 0.966594 0.237097 N\n0.249131 0.466594 0.262903 N\n0.750869 0.033406 0.762903 N\n0.752914 0.397443 0.859107 N\n0.247086 0.102557 0.359107 N\n0.247086 0.602557 0.140893 N\n0.752914 0.897443 0.640893 N\n0.642235 0.375344 0.702960 N\n0.357765 0.124656 0.202960 N\n0.357765 0.624656 0.297040 N\n0.642235 0.875344 0.797040 N\n0.874946 0.385000 0.706156 N\n0.125054 0.115000 0.206156 N\n0.125054 0.615000 0.293844 N\n0.874946 0.885000 0.793844 N\n0.252200 0.428185 0.510699 Cl\n0.747800 0.071815 0.010699 Cl\n0.747800 0.571815 0.489301 Cl\n0.252200 0.928185 0.989301 Cl\n0.032531 0.586219 0.837748 Cl\n0.967469 0.913781 0.337748 Cl\n0.967469 0.413781 0.162252 Cl\n0.032531 0.086219 0.662252 Cl\n0.337431 0.645697 0.731883 Cl\n0.662569 0.854303 0.231883 Cl\n0.662569 0.354303 0.268117 Cl\n0.337431 0.145697 0.768117 Cl\n0.169776 0.696589 0.623920 Cl\n0.830224 0.803411 0.123920 Cl\n0.830224 0.303411 0.376080 Cl\n0.169776 0.196589 0.876080 Cl\n",
"nsites": 256,
"nelements": 6,
"elements": [
"Mo",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Mo-N-P",
"density": 1.1284694628796577,
"density_atomic": 0.07105389686152207,
"volume": 3602.898803691541,
"volume_molar": 8.475454585885183,
"formula_full": "Mo4 P16 H152 C52 N16 Cl16",
"formula_reduced": "MoP4H38C13(NCl)4",
"formula_anonymous": "AB4C4D4E13F38",
"energy": -1361.3843855500002,
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"band_gap": 2.5373,
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"updated_at": "2021-11-28T01:35:28.492000Z",
"spacegroup": 14
},
{
"id": "mp-1229316",
"created_at": "2022-09-04T14:39:26.911628Z",
"structure_string": "Ca33 In4 P28 Pb3 O112\n1.0\n-5.268202 -9.117500 0.004876\n10.571411 -0.020212 0.010733\n5.317344 -3.081033 25.235771\nCa In P Pb O\n33 4 28 3 112\ndirect\n0.809854 0.643856 0.100944 Ca\n0.309280 0.643109 0.600611 Ca\n0.832800 0.090075 0.101011 Ca\n0.333794 0.089815 0.600620 Ca\n0.257357 0.066144 0.101045 Ca\n0.758116 0.066519 0.600788 Ca\n0.507023 0.591244 0.349644 Ca\n0.007112 0.591152 0.849361 Ca\n0.083641 0.142790 0.350249 Ca\n0.583852 0.142967 0.850146 Ca\n0.059121 0.565910 0.350420 Ca\n0.559057 0.566056 0.849569 Ca\n0.681038 0.346219 0.400682 Ca\n0.180234 0.345388 0.900422 Ca\n0.665619 0.918670 0.400736 Ca\n0.166460 0.918593 0.900492 Ca\n0.251319 0.932764 0.400802 Ca\n0.752668 0.933895 0.900360 Ca\n0.001416 0.417302 0.152076 Ca\n0.501828 0.417213 0.651803 Ca\n0.416007 0.847480 0.151455 Ca\n0.916347 0.847482 0.651281 Ca\n0.430830 0.432536 0.152023 Ca\n0.931292 0.433205 0.651131 Ca\n0.309281 0.041599 0.242158 Ca\n0.809530 0.041956 0.741886 Ca\n0.732243 0.448449 0.242063 Ca\n0.232115 0.448284 0.741893 Ca\n0.716212 0.025472 0.242040 Ca\n0.216026 0.025493 0.741985 Ca\n0.966355 0.949417 0.492278 Ca\n0.466431 0.949377 0.992510 Ca\n0.982184 0.541439 0.492229 Ca\n0.249125 0.498554 0.252147 In\n0.749342 0.498718 0.751988 In\n0.999556 0.998806 0.002222 In\n0.499318 0.998443 0.502171 In\n0.389725 0.812271 0.299819 P\n0.889747 0.812677 0.799568 P\n0.422904 0.310595 0.299882 P\n0.922924 0.310709 0.799744 P\n0.887657 0.277308 0.300056 P\n0.387576 0.277412 0.799854 P\n0.639583 0.813982 0.051262 P\n0.137858 0.810414 0.550065 P\n0.167428 0.303698 0.052759 P\n0.674391 0.308966 0.551134 P\n0.141428 0.782550 0.051595 P\n0.641560 0.782605 0.551531 P\n0.321489 0.679696 0.453959 P\n0.828414 0.682900 0.952740 P\n0.350801 0.216299 0.453780 P\n0.850725 0.216293 0.953671 P\n0.867328 0.190597 0.454734 P\n0.366796 0.188356 0.953755 P\n0.617445 0.721985 0.204987 P\n0.117415 0.722098 0.704770 P\n0.104249 0.177253 0.205439 P\n0.604606 0.177817 0.705098 P\n0.072926 0.690328 0.205207 P\n0.572912 0.690444 0.705066 P\n0.614929 0.230042 0.155304 P\n0.115123 0.229968 0.655302 P\n0.866748 0.731174 0.404545 P\n0.366227 0.732626 0.903766 P\n0.484283 0.539399 0.992562 Pb\n0.555520 0.523801 0.492240 Pb\n0.053735 0.522785 0.992615 Pb\n0.429131 0.880552 0.239651 O\n0.929737 0.880622 0.739392 O\n0.451150 0.331076 0.239720 O\n0.951091 0.331180 0.739602 O\n0.879746 0.309144 0.239930 O\n0.379900 0.309082 0.739720 O\n0.131028 0.831988 0.489938 O\n0.633004 0.836424 0.990893 O\n0.704024 0.377152 0.490722 O\n0.195529 0.369813 0.992082 O\n0.681137 0.815956 0.491099 O\n0.180296 0.815921 0.991197 O\n0.186650 0.660102 0.424050 O\n0.698178 0.664864 0.920367 O\n0.460221 0.378133 0.420192 O\n0.960280 0.378141 0.920101 O\n0.918824 0.109338 0.423562 O\n0.416413 0.103535 0.923794 O\n0.668782 0.885861 0.173792 O\n0.168859 0.886137 0.673655 O\n0.216823 0.155786 0.174782 O\n0.717460 0.157811 0.673827 O\n0.938961 0.608863 0.174641 O\n0.438975 0.608894 0.674539 O\n0.416771 0.630670 0.428363 O\n0.924443 0.633380 0.928128 O\n0.200981 0.139691 0.432208 O\n0.700969 0.140115 0.932004 O\n0.941109 0.361723 0.431968 O\n0.441847 0.358059 0.928163 O\n0.691432 0.646920 0.182643 O\n0.191065 0.647098 0.682192 O\n0.955283 0.126315 0.182976 O\n0.455355 0.126529 0.682798 O\n0.170835 0.861221 0.182313 O\n0.670788 0.861412 0.682275 O\n0.594044 0.188384 0.217072 O\n0.094158 0.188274 0.717085 O\n0.849791 0.692163 0.466510 O\n0.346977 0.695628 0.965859 O\n0.757064 0.233331 0.135936 O\n0.257233 0.233114 0.635862 O\n0.476474 0.107970 0.136044 O\n0.976612 0.107902 0.636074 O\n0.631363 0.388057 0.135803 O\n0.131472 0.387871 0.635930 O\n0.880606 0.607238 0.385741 O\n0.379420 0.607178 0.885767 O\n0.727172 0.734330 0.385893 O\n0.227834 0.736364 0.884491 O\n0.008042 0.888336 0.384524 O\n0.508954 0.888551 0.884032 O\n0.425399 0.858323 0.445304 O\n0.929486 0.860961 0.944778 O\n0.430698 0.125562 0.444955 O\n0.930482 0.125368 0.944750 O\n0.696690 0.123227 0.445246 O\n0.196230 0.122328 0.945026 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O\n0.336344 0.216351 0.512533 O\n0.383097 0.149944 0.012631 O\n0.882229 0.147157 0.513458 O\n0.632291 0.721700 0.263671 O\n0.132383 0.721526 0.763472 O\n0.088752 0.103956 0.264247 O\n0.589615 0.103982 0.763827 O\n0.015225 0.646982 0.264050 O\n0.515085 0.647106 0.763908 O\n0.281155 0.853611 0.321114 O\n0.781428 0.855095 0.820303 O\n0.573738 0.397908 0.320419 O\n0.073685 0.397882 0.820359 O\n0.824864 0.106454 0.321197 O\n0.324984 0.106654 0.821136 O\n0.576039 0.900880 0.071896 O\n0.074471 0.896871 0.571286 O\n0.314958 0.342198 0.075375 O\n0.825194 0.351513 0.571689 O\n0.032756 0.612858 0.074984 O\n0.532636 0.612851 0.574763 O\n",
"nsites": 180,
"nelements": 5,
"elements": [
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"In",
"P",
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"O"
],
"chemical_system": "Ca-In-O-P-Pb",
"density": 3.45361406677364,
"density_atomic": 0.07394687258426282,
"volume": 2434.18002289264,
"volume_molar": 8.143874851688613,
"formula_full": "Ca33 In4 P28 Pb3 O112",
"formula_reduced": "Ca33In4P28Pb3O112",
"formula_anonymous": "A3B4C28D33E112",
"energy": -1361.61110505,
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"updated_at": "2021-11-28T01:34:23.786000Z",
"spacegroup": 1
}
]
}