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"structure_string": "Al1 H6 C5 Cl1 O4\n1.0\n4.677305 -0.025715 1.238956\n0.260252 5.906839 0.338095\n-0.034912 -0.213391 6.762421\nAl H C Cl O\n1 6 5 1 4\ndirect\n0.074651 0.687940 0.440232 Al\n0.517413 0.267184 0.574967 H\n0.802016 0.101539 0.634754 H\n0.423508 0.893664 0.908390 H\n0.157274 0.076371 0.844546 H\n0.512761 0.399437 0.898937 H\n0.619861 0.194485 0.056191 H\n0.576338 0.101072 0.632849 C\n0.382232 0.064052 0.850288 C\n0.534609 0.928245 0.488041 C\n0.194312 0.324403 0.159880 C\n0.441672 0.246623 0.988212 C\n0.015944 0.555692 0.743212 Cl\n0.728632 0.778429 0.409177 O\n0.252055 0.515001 0.241203 O\n0.967859 0.229558 0.220320 O\n0.288799 0.926134 0.448217 O\n",
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"structure_string": "Cu4 H16 Se4 O20\n1.0\n6.628037 0.000000 0.000000\n0.000000 9.157530 0.000000\n0.000000 0.000000 7.388302\nCu H Se O\n4 16 4 20\ndirect\n0.973061 0.349299 0.708741 Cu\n0.526940 0.650701 0.208741 Cu\n0.473061 0.150701 0.291259 Cu\n0.026940 0.849299 0.791259 Cu\n0.315811 0.071607 0.902631 H\n0.184189 0.928393 0.402631 H\n0.815812 0.428393 0.097369 H\n0.684189 0.571607 0.597369 H\n0.258206 0.098384 0.701674 H\n0.241795 0.901616 0.201675 H\n0.758206 0.401616 0.298325 H\n0.741795 0.598384 0.798325 H\n0.366845 0.305524 0.568066 H\n0.633156 0.805524 0.931934 H\n0.866845 0.194476 0.431934 H\n0.942236 0.792300 0.129904 H\n0.557765 0.207700 0.629904 H\n0.442235 0.707700 0.870095 H\n0.057765 0.292300 0.370096 H\n0.133156 0.694476 0.068066 H\n0.730143 0.888506 0.460516 Se\n0.769858 0.111494 0.960516 Se\n0.230143 0.611494 0.539484 Se\n0.269857 0.388506 0.039484 Se\n0.698790 0.432966 0.182149 O\n0.801211 0.567034 0.682149 O\n0.066800 0.793044 0.050057 O\n0.433200 0.206956 0.550057 O\n0.566800 0.706956 0.949942 O\n0.933201 0.293044 0.449942 O\n0.733620 0.060709 0.355743 O\n0.766381 0.939291 0.855743 O\n0.301210 0.932966 0.317851 O\n0.233620 0.439291 0.644256 O\n0.756769 0.777105 0.270005 O\n0.743232 0.222895 0.770005 O\n0.256769 0.722895 0.729994 O\n0.243231 0.277105 0.229994 O\n0.979653 0.889940 0.533954 O\n0.520348 0.110060 0.033954 O\n0.479652 0.610060 0.466045 O\n0.020348 0.389940 0.966045 O\n0.266381 0.560709 0.144256 O\n0.198790 0.067034 0.817851 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cu-H-O-Se",
"density": 3.3553360737658715,
"density_atomic": 0.0981171134811159,
"volume": 448.4436857028866,
"volume_molar": 6.137706814172689,
"formula_full": "Cu4 H16 Se4 O20",
"formula_reduced": "CuH4SeO5",
"formula_anonymous": "ABC4D5",
"energy_above_hull": 2.482748301515151,
"spacegroup": 19
},
{
"id": "jvasp-44433",
"created_at": "2022-09-04T14:38:10.484726Z",
"updated_at": "2022-09-04T14:38:10.484756Z",
"structure_string": "Li10 W2 N2 O8\n1.0\n4.595018 2.455129 0.000000\n-4.595018 2.455129 0.000000\n0.000000 0.000000 9.626159\nLi W N O\n10 2 2 8\ndirect\n0.234708 0.800034 0.995572 Li\n0.199967 0.765292 0.495572 Li\n0.438163 0.823535 0.743201 Li\n0.176465 0.561837 0.243201 Li\n0.427176 0.427176 0.472946 Li\n0.572824 0.572824 0.972946 Li\n0.823535 0.438163 0.743201 Li\n0.561837 0.176465 0.243201 Li\n0.800034 0.234708 0.995572 Li\n0.765292 0.199967 0.495572 Li\n0.182590 0.182590 0.751036 W\n0.817410 0.817410 0.251036 W\n0.178533 0.178533 0.267556 N\n0.821467 0.821467 0.767556 N\n0.541908 0.837938 0.379622 O\n0.162062 0.458092 0.879622 O\n0.578772 0.871840 0.111071 O\n0.128160 0.421228 0.611071 O\n0.871840 0.578772 0.111071 O\n0.421228 0.128160 0.611071 O\n0.837938 0.541908 0.379622 O\n0.458092 0.162062 0.879622 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
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"N",
"O"
],
"chemical_system": "Li-N-O-W",
"density": 4.534521199582258,
"density_atomic": 0.101292693821155,
"volume": 217.19236768294238,
"volume_molar": 5.945286409928882,
"formula_full": "Li10 W2 N2 O8",
"formula_reduced": "Li5WNO4",
"formula_anonymous": "ABC4D5",
"energy_above_hull": 2.692517022727273,
"spacegroup": 36
}
]
}