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{
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"structure_string": "Li1 Mn5 O5 F1\n1.0\n1.609128 -2.787092 -0.000000\n1.609128 2.787092 0.000000\n0.000000 0.000000 15.837886\nLi Mn O F\n1 5 5 1\ndirect\n0.666667 0.333334 0.167288 Li\n0.333334 0.666667 0.636499 Mn\n0.333334 0.666667 0.003719 Mn\n0.333334 0.666667 0.345577 Mn\n0.666667 0.333334 0.521314 Mn\n0.666667 0.333334 0.820395 Mn\n0.333334 0.666667 0.520794 O\n0.333334 0.666667 0.874066 O\n0.666667 0.333334 0.696447 O\n0.666667 0.333334 0.048966 O\n0.666667 0.333334 0.391256 O\n0.333334 0.666667 0.210650 F\n",
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{
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"structure_string": "Li10 Fe2 O2 F10\n1.0\n2.554272 4.374043 -0.012878\n-2.554272 4.374043 0.012878\n-3.555407 0.000000 9.593833\nLi Fe O F\n10 2 2 10\ndirect\n0.170005 0.200524 0.741090 Li\n0.490959 0.508178 0.746984 Li\n0.855771 0.817739 0.745392 Li\n0.327230 0.346288 0.506441 Li\n0.683170 0.665731 0.509177 Li\n0.182261 0.144228 0.245392 Li\n0.799475 0.829994 0.241090 Li\n0.491822 0.509040 0.246984 Li\n0.334269 0.316829 0.009177 Li\n0.653711 0.672769 0.006441 Li\n0.028873 0.993610 0.007812 Fe\n0.006389 0.971127 0.507812 Fe\n0.086931 0.595647 0.620881 O\n0.404353 0.913067 0.120881 O\n0.559924 0.087080 0.369036 F\n0.262591 0.748105 0.867795 F\n0.433414 0.932252 0.627276 F\n0.251894 0.737408 0.367795 F\n0.067747 0.566585 0.127276 F\n0.912919 0.440075 0.869036 F\n0.605114 0.085139 0.879363 F\n0.747838 0.271536 0.628751 F\n0.914861 0.394885 0.379363 F\n0.728464 0.252161 0.128752 F\n",
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{
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"structure_string": "Al1 H18 C10 Cl1 O5\n1.0\n5.260287 0.030841 0.083650\n-0.851831 6.693770 -1.910712\n0.189562 -0.137384 9.119222\nAl H C Cl O\n1 18 10 1 5\ndirect\n0.537848 0.627014 0.924673 Al\n0.023419 0.865153 0.466068 H\n0.825902 0.732767 0.308070 H\n0.269871 0.465644 0.712634 H\n0.439759 0.869191 0.454111 H\n0.671105 0.054692 0.420545 H\n0.854806 0.086944 0.693534 H\n0.560457 0.948292 0.721288 H\n0.674988 0.244210 0.267163 H\n0.129091 0.668056 0.826932 H\n0.147638 0.509230 0.434033 H\n0.938195 0.340341 0.504577 H\n0.807799 0.666521 0.626976 H\n0.572783 0.549498 0.485417 H\n0.957490 0.226052 0.973114 H\n0.197301 0.058032 0.954312 H\n0.255989 0.255091 0.206980 H\n0.052995 0.050247 0.236412 H\n0.856402 0.430042 0.200419 H\n0.018323 0.103767 0.012113 C\n0.059632 0.178744 0.188621 C\n0.776788 0.611574 0.501919 C\n0.945370 0.443408 0.432701 C\n0.869455 0.324571 0.268338 C\n0.635593 0.942729 0.484426 C\n0.828279 0.788822 0.434000 C\n0.524382 0.237630 0.708718 C\n0.817130 0.930477 0.973788 C\n0.653039 0.049033 0.656655 C\n0.370568 0.601668 0.135616 Cl\n0.324986 0.256033 0.644268 O\n0.878499 0.745782 0.920899 O\n0.578869 0.937687 -0.006485 O\n0.631821 0.378797 0.823940 O\n0.294787 0.616628 0.782592 O\n",
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{
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"id": "jvasp-17550",
"created_at": "2022-09-04T14:38:30.099233Z",
"updated_at": "2022-09-04T14:38:30.099248Z",
"structure_string": "Tm1 In5 Co1\n1.0\n4.557457 0.000000 0.000000\n0.000000 4.557457 0.000000\n0.000000 0.000000 7.482777\nTm In Co\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.694870 In\n0.000000 0.500000 0.305130 In\n0.500000 0.000000 0.305130 In\n0.000000 0.500000 0.694870 In\n0.000000 0.000000 0.500000 Co\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Tm",
"In",
"Co"
],
"chemical_system": "Co-In-Tm",
"density": 8.568256067724814,
"density_atomic": 0.04503913881532918,
"volume": 155.42037845576064,
"volume_molar": 13.370905657615172,
"formula_full": "Tm1 In5 Co1",
"formula_reduced": "TmIn5Co",
"formula_anonymous": "ABC5",
"energy_above_hull": 0.3245935714285713,
"spacegroup": 123
}
]
}