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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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"structure_string": "Zn2 H28 C4 N20 Cl4 O12\n1.0\n7.974069 0.000000 0.000000\n0.000000 13.258482 0.000000\n-3.889654 0.000000 7.158630\nZn H C N Cl O\n2 28 4 20 4 12\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.637912 0.844925 0.103025 H\n0.637912 0.655075 0.603025 H\n0.362088 0.155075 0.896975 H\n0.362088 0.344925 0.396975 H\n0.739107 0.055492 0.406458 H\n0.739107 0.444508 0.906458 H\n0.260893 0.944508 0.593542 H\n0.260893 0.555492 0.093542 H\n0.578156 0.954230 0.303106 H\n0.578156 0.545770 0.803106 H\n0.421844 0.045770 0.696894 H\n0.421844 0.454230 0.196894 H\n0.898141 0.816273 0.041100 H\n0.898141 0.683727 0.541100 H\n0.101859 0.183727 0.958900 H\n0.101859 0.316273 0.458900 H\n0.719411 0.866103 0.853849 H\n0.719411 0.633897 0.353849 H\n0.280589 0.133897 0.146151 H\n0.280589 0.366103 0.646151 H\n0.592337 0.289614 0.344756 H\n0.592337 0.210386 0.844756 H\n0.407663 0.710386 0.655244 H\n0.407663 0.789614 0.155244 H\n0.569704 0.211141 0.479816 H\n0.569704 0.288859 0.979816 H\n0.430296 0.788859 0.520184 H\n0.430296 0.711141 0.020184 H\n0.776308 0.981790 0.210466 C\n0.776308 0.518210 0.710466 C\n0.223692 0.018210 0.789534 C\n0.223692 0.481790 0.289534 C\n0.819026 0.881244 0.989349 N\n0.819026 0.618756 0.489349 N\n0.180974 0.118756 0.010651 N\n0.180974 0.381244 0.510651 N\n0.723073 0.902469 0.092940 N\n0.723073 0.597531 0.592940 N\n0.276927 0.097531 0.907060 N\n0.276927 0.402469 0.407060 N\n0.694858 0.995135 0.318542 N\n0.694858 0.504865 0.818542 N\n0.305142 0.004865 0.681458 N\n0.305142 0.495135 0.181458 N\n0.911102 0.042890 0.203569 N\n0.911102 0.457110 0.703569 N\n0.088898 0.957110 0.796431 N\n0.088898 0.542890 0.296431 N\n0.973651 0.126741 0.310690 N\n0.973651 0.373259 0.810690 N\n0.026349 0.873259 0.689310 N\n0.026349 0.626741 0.189310 N\n0.299353 0.901189 0.265329 Cl\n0.299353 0.598811 0.765329 Cl\n0.700647 0.098811 0.734671 Cl\n0.700647 0.401189 0.234671 Cl\n0.088736 0.179909 0.285106 O\n0.088736 0.320091 0.785106 O\n0.911264 0.820091 0.714894 O\n0.911264 0.679909 0.214894 O\n0.922537 0.149931 0.429688 O\n0.922537 0.350069 0.929688 O\n0.077463 0.850069 0.570312 O\n0.077463 0.649931 0.070312 O\n0.497118 0.252340 0.367379 O\n0.497118 0.247660 0.867379 O\n0.502882 0.747660 0.632621 O\n0.502882 0.752340 0.132621 O\n",
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"formula_full": "Zn2 H28 C4 N20 Cl4 O12",
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{
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"structure_string": "Ba2 H12 C4 S2 N2 O10\n1.0\n6.964395 0.000000 0.000000\n-2.692301 -6.446618 0.000000\n-3.064366 0.439040 -9.653712\nBa H C S N O\n2 12 4 2 2 10\ndirect\n0.805747 0.692173 0.497714 Ba\n0.194253 0.307827 0.502286 Ba\n0.590109 0.643561 0.777192 H\n0.409891 0.356439 0.222808 H\n0.667776 0.454532 0.797027 H\n0.332224 0.545468 0.202973 H\n0.935085 0.951005 0.201502 H\n0.064915 0.048995 0.798498 H\n0.754159 0.023872 0.213708 H\n0.245841 0.976128 0.786292 H\n0.750166 0.347177 0.256856 H\n0.249834 0.652823 0.743144 H\n0.952374 0.543641 0.240595 H\n0.047626 0.456359 0.759405 H\n0.605462 0.100833 0.508901 C\n0.394538 0.899167 0.491099 C\n0.665004 0.021528 0.868247 C\n0.334996 0.978472 0.131753 C\n0.877390 0.234698 0.927631 S\n0.122610 0.765302 0.072369 S\n0.510255 0.865655 0.826684 N\n0.489745 0.134345 0.173316 N\n0.586812 0.272627 0.515736 O\n0.413188 0.727373 0.484264 O\n0.779324 0.077207 0.515281 O\n0.220676 0.922793 0.484719 O\n0.603935 0.535909 0.727256 O\n0.396065 0.464091 0.272744 O\n0.871893 0.980015 0.267994 O\n0.128107 0.019985 0.732006 O\n0.887625 0.458886 0.309595 O\n0.112375 0.541114 0.690405 O\n",
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{
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{
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"structure_string": "Ga4 P12 H8 O40\n1.0\n8.815753 0.000000 0.000000\n0.000000 7.445963 0.000000\n0.000000 4.844719 11.540143\nGa P H O\n4 12 8 40\ndirect\n0.933471 0.250456 0.205459 Ga\n0.433471 0.749544 0.294541 Ga\n0.066529 0.749544 0.794541 Ga\n0.566529 0.250456 0.705459 Ga\n0.881352 0.702529 0.024503 P\n0.381352 0.297471 0.475497 P\n0.118648 0.297471 0.975497 P\n0.618648 0.702529 0.524503 P\n0.112726 0.641242 0.207783 P\n0.612726 0.358758 0.292217 P\n0.887274 0.358758 0.792217 P\n0.387274 0.641242 0.707783 P\n0.110806 0.857753 0.362416 P\n0.610806 0.142247 0.137584 P\n0.889194 0.142247 0.637584 P\n0.389194 0.857753 0.862416 P\n0.679423 0.740072 0.114047 H\n0.179423 0.259928 0.385953 H\n0.320577 0.259928 0.885953 H\n0.820577 0.740072 0.614047 H\n0.141931 0.728283 0.554372 H\n0.641931 0.271717 0.945628 H\n0.858069 0.271717 0.445628 H\n0.358069 0.728283 0.054372 H\n0.743623 0.815769 0.046236 O\n0.243623 0.184231 0.453764 O\n0.256377 0.184231 0.953764 O\n0.756377 0.815769 0.546236 O\n0.083906 0.206633 0.103164 O\n0.583906 0.793367 0.396836 O\n0.916094 0.793367 0.896836 O\n0.416094 0.206633 0.603164 O\n0.578727 0.575482 0.246607 O\n0.078727 0.424518 0.253393 O\n0.421273 0.424518 0.753393 O\n0.921273 0.575482 0.746607 O\n0.221274 0.697715 0.684597 O\n0.721274 0.302285 0.815403 O\n0.778726 0.302285 0.315403 O\n0.278726 0.697715 0.184597 O\n0.855827 0.484498 0.078313 O\n0.355827 0.515502 0.421687 O\n0.144173 0.515502 0.921687 O\n0.644173 0.484498 0.578313 O\n0.775870 0.096786 0.171016 O\n0.275870 0.903214 0.328984 O\n0.224130 0.903214 0.828984 O\n0.724130 0.096786 0.671016 O\n0.010105 0.034440 0.335977 O\n0.510105 0.965560 0.164023 O\n0.989895 0.965560 0.664023 O\n0.489895 0.034440 0.835977 O\n0.025882 0.753710 0.089290 O\n0.525882 0.246290 0.410710 O\n0.974118 0.246290 0.910710 O\n0.474118 0.753710 0.589290 O\n0.084116 0.712746 0.489761 O\n0.584116 0.287254 0.010239 O\n0.915884 0.287254 0.510239 O\n0.415884 0.712746 0.989761 O\n0.041375 0.729058 0.293907 O\n0.541375 0.270942 0.206093 O\n0.958625 0.270942 0.706093 O\n0.458625 0.729058 0.793907 O\n",
"nsites": 64,
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"elements": [
"Ga",
"P",
"H",
"O"
],
"chemical_system": "Ga-H-O-P",
"density": 2.8466796131090137,
"density_atomic": 0.08448672898133264,
"volume": 757.5154201335077,
"volume_molar": 7.127913262366441,
"formula_full": "Ga4 P12 H8 O40",
"formula_reduced": "GaP3(HO5)2",
"formula_anonymous": "AB2C3D10",
"energy": -452.3811479200001,
"energy_per_atom": -7.068455436250002,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -424.90114792,
"band_gap": 5.04,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011829,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.776000Z",
"spacegroup": 14
},
{
"id": "mp-1202852",
"created_at": "2022-09-04T14:40:09.941078Z",
"structure_string": "Cr2 H20 S2 O18\n1.0\n6.088207 0.000000 0.000000\n2.005250 5.947774 0.000000\n1.506390 2.103733 10.760859\nCr H S O\n2 20 2 18\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.256293 0.107974 0.146368 H\n0.743707 0.892026 0.853632 H\n0.234151 0.283511 0.015633 H\n0.765849 0.716489 0.984367 H\n0.076064 0.684432 0.201310 H\n0.923936 0.315568 0.798690 H\n0.331390 0.652329 0.128312 H\n0.668610 0.347671 0.871688 H\n0.440804 0.400146 0.388822 H\n0.559196 0.599854 0.611178 H\n0.349002 0.679913 0.372318 H\n0.650998 0.320087 0.627682 H\n0.889386 0.187348 0.395963 H\n0.110614 0.812652 0.604037 H\n0.168482 0.131696 0.382839 H\n0.831518 0.868304 0.617161 H\n0.680810 0.400498 0.130901 H\n0.319190 0.599502 0.869099 H\n0.687391 0.597033 0.196074 H\n0.312609 0.402967 0.803926 H\n0.629332 0.989363 0.285710 S\n0.370668 0.010637 0.714290 S\n0.676075 0.100239 0.155018 O\n0.323925 0.899761 0.844982 O\n0.800155 0.755022 0.312952 O\n0.199845 0.244978 0.687048 O\n0.643164 0.133071 0.373198 O\n0.356836 0.866929 0.626802 O\n0.388460 0.962876 0.299708 O\n0.611540 0.037124 0.700292 O\n0.154444 0.186717 0.077341 O\n0.845556 0.813283 0.922659 O\n0.160445 0.697803 0.118914 O\n0.839555 0.302197 0.881086 O\n0.307144 0.536230 0.401384 O\n0.692856 0.463770 0.598616 O\n0.021018 0.236897 0.412038 O\n0.978982 0.763103 0.587962 O\n0.630614 0.569402 0.123789 O\n0.369386 0.430598 0.876211 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
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"H",
"S",
"O"
],
"chemical_system": "Cr-H-O-S",
"density": 2.0296058087989066,
"density_atomic": 0.10778503854098574,
"volume": 389.6644707700254,
"volume_molar": 5.587176886066664,
"formula_full": "Cr2 H20 S2 O18",
"formula_reduced": "CrH10SO9",
"formula_anonymous": "ABC9D10",
"energy": -246.36127283,
"energy_per_atom": -5.8657445911904755,
"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.99727283000004,
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"is_magnetic": true,
"total_magnetization": 7.9989988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.525000Z",
"spacegroup": 2
},
{
"id": "mp-571039",
"created_at": "2022-09-04T14:40:10.221433Z",
"structure_string": "Ca4 Al4 Pd4\n1.0\n5.629354 0.000000 0.000000\n0.000000 5.758699 0.000000\n0.000000 0.000000 7.866245\nCa Al Pd\n4 4 4\ndirect\n0.250000 0.364065 0.600377 Ca\n0.750000 0.635935 0.399623 Ca\n0.750000 0.364065 0.899623 Ca\n0.250000 0.635935 0.100377 Ca\n0.000000 0.104347 0.250000 Al\n0.500000 0.104347 0.250000 Al\n0.500000 0.895653 0.750000 Al\n0.000000 0.895653 0.750000 Al\n0.250000 0.128635 0.975274 Pd\n0.250000 0.871365 0.475274 Pd\n0.750000 0.128635 0.524726 Pd\n0.750000 0.871365 0.024726 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Al",
"Pd"
],
"chemical_system": "Al-Ca-Pd",
"density": 4.518631644482938,
"density_atomic": 0.047057715338661314,
"volume": 255.0060051500446,
"volume_molar": 12.797350480490445,
"formula_full": "Ca4 Al4 Pd4",
"formula_reduced": "CaAlPd",
"formula_anonymous": "ABC",
"energy": -52.56252798,
"energy_per_atom": -4.380210665,
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"updated_at": "2021-11-28T01:34:48.383000Z",
"spacegroup": 57
}
]
}