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"structure_string": "Ca2 Mn1 P2 H4 O10\n1.0\n5.539257 0.002776 -0.012297\n-1.870724 5.473976 0.002277\n-1.440320 -0.503689 6.404792\nCa Mn P H O\n2 1 2 4 10\ndirect\n0.331552 0.600754 0.233166 Ca\n0.668450 0.399248 0.766834 Ca\n0.000000 0.000000 0.000000 Mn\n0.351278 0.753173 0.766556 P\n0.648723 0.246828 0.233444 P\n0.808950 0.065918 0.562961 H\n0.191052 0.934084 0.437039 H\n0.084395 0.280503 0.658056 H\n0.915607 0.719498 0.341944 H\n0.697521 0.459298 0.400523 O\n0.383940 0.998244 0.669684 O\n0.616062 0.001757 0.330316 O\n0.121010 0.692058 0.881016 O\n0.932925 0.154516 0.698770 O\n0.604104 0.754605 0.931522 O\n0.395898 0.245396 0.068478 O\n0.302480 0.540703 0.599477 O\n0.878991 0.307943 0.118984 O\n0.067077 0.845485 0.301230 O\n",
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{
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{
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"structure_string": "Na8 Al6 Ge6 Cl2 O24\n1.0\n9.097475 -0.000000 0.000000\n0.000000 9.097475 0.000000\n0.000000 -0.000000 9.097475\nNa Al Ge Cl O\n8 6 6 2 24\ndirect\n0.171253 0.828746 0.828746 Na\n0.328747 0.671253 0.328747 Na\n0.671253 0.328747 0.328747 Na\n0.828746 0.171253 0.828746 Na\n0.328747 0.328747 0.671253 Na\n0.671253 0.671253 0.671253 Na\n0.171253 0.171253 0.171253 Na\n0.828746 0.828746 0.171253 Na\n0.250000 0.000000 0.500000 Al\n0.500000 0.250000 0.000000 Al\n0.750000 0.000000 0.500000 Al\n0.000000 0.500000 0.750000 Al\n0.000000 0.500000 0.250000 Al\n0.500000 0.750000 0.000000 Al\n0.000000 0.250000 0.500000 Ge\n0.000000 0.750000 0.500000 Ge\n0.250000 0.500000 0.000000 Ge\n0.750000 0.500000 0.000000 Ge\n0.500000 0.000000 0.250000 Ge\n0.500000 0.000000 0.750000 Ge\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.857354 0.422817 0.857275 O\n0.142724 0.142645 0.422817 O\n0.142645 0.577182 0.857275 O\n0.922817 0.642645 0.642724 O\n0.077183 0.357355 0.642724 O\n0.357276 0.077183 0.642645 O\n0.142645 0.422817 0.142724 O\n0.857275 0.142645 0.577182 O\n0.422817 0.142724 0.142645 O\n0.922817 0.357355 0.357276 O\n0.857354 0.577182 0.142724 O\n0.642724 0.922817 0.642645 O\n0.357276 0.922817 0.357355 O\n0.642645 0.642724 0.922817 O\n0.422817 0.857275 0.857354 O\n0.857275 0.857354 0.422817 O\n0.642724 0.077183 0.357355 O\n0.642645 0.357276 0.077183 O\n0.577182 0.857275 0.142645 O\n0.142724 0.857354 0.577182 O\n0.577182 0.142724 0.857354 O\n0.077183 0.642645 0.357276 O\n0.357355 0.642724 0.077183 O\n0.357355 0.357276 0.922817 O\n",
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{
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"structure_string": "Li2 Sn2 P2 C2 O14\n1.0\n0.000000 5.002027 0.043131\n6.497842 0.000000 0.000000\n0.000000 -0.771247 -8.616011\nLi Sn P C O\n2 2 2 2 14\ndirect\n0.843434 0.250000 0.896406 Li\n0.156566 0.750000 0.103594 Li\n0.783095 0.750000 0.677963 Sn\n0.216905 0.250000 0.322037 Sn\n0.742513 0.250000 0.584816 P\n0.257487 0.750000 0.415184 P\n0.618689 0.750000 0.949538 C\n0.381311 0.250000 0.050462 C\n0.536740 0.250000 0.182917 O\n0.179962 0.933752 0.305027 O\n0.179962 0.566248 0.305027 O\n0.886283 0.250000 0.437700 O\n0.562510 0.750000 0.465476 O\n0.437490 0.250000 0.534524 O\n0.463260 0.750000 0.817083 O\n0.820038 0.433752 0.694973 O\n0.820038 0.066248 0.694973 O\n0.534153 0.750000 0.079416 O\n0.465847 0.250000 0.920584 O\n0.882471 0.750000 0.927222 O\n0.113717 0.750000 0.562300 O\n0.117529 0.250000 0.072778 O\n",
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"structure_string": "Ba2 Y1 Ti2 Tl1 O7\n1.0\n3.946873 0.000000 0.000000\n0.000000 3.946873 -0.000000\n0.000000 0.000000 13.107449\nBa Y Ti Tl O\n2 1 2 1 7\ndirect\n0.500000 0.500000 0.806837 Ba\n0.500000 0.500000 0.193196 Ba\n0.500000 0.500000 0.499995 Y\n0.000000 0.000000 0.633211 Ti\n0.000000 0.000000 0.366778 Ti\n0.000000 0.000000 0.000017 Tl\n0.000000 0.000000 0.777305 O\n0.500000 0.000000 0.610426 O\n0.000000 0.500000 0.610426 O\n0.000000 0.500000 0.389553 O\n0.500000 0.500000 0.000018 O\n0.500000 0.000000 0.389553 O\n0.000000 0.000000 0.222682 O\n",
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"structure_string": "H6 Pb1 C1 Br3 N1\n1.0\n5.959283 0.000191 0.114473\n0.000187 5.902963 -0.000272\n0.114993 -0.000266 6.020397\nH Pb C Br N\n6 1 1 3 1\ndirect\n0.943208 0.999908 0.768066 H\n0.813533 0.152762 -0.002797 H\n0.813505 0.847178 -0.002771 H\n0.221456 0.142931 0.020897 H\n0.221445 0.856909 0.020903 H\n0.104300 0.999957 0.234232 H\n0.479531 0.499954 0.490891 Pb\n0.907636 -0.000054 0.948020 C\n0.435197 0.499934 0.986900 Br\n0.442577 -0.000051 0.526989 Br\n0.969635 0.499931 0.441803 Br\n0.125954 0.999935 0.062655 N\n",
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"structure_string": "Sr1 Nd1 Mn1 Co1 O6\n1.0\n4.672582 0.000000 2.697717\n1.557527 4.405353 2.697717\n0.000000 0.000000 5.395434\nSr Nd Mn Co O\n1 1 1 1 6\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Nd\n0.750000 0.749999 0.750001 Mn\n0.250000 0.250000 0.250000 Co\n0.500211 0.500211 -0.000211 O\n-0.000211 -0.000211 0.500211 O\n-0.000211 0.500211 0.500211 O\n0.500211 -0.000211 -0.000211 O\n0.500211 -0.000211 0.500211 O\n-0.000211 0.500211 -0.000211 O\n",
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"structure_string": "Li4 Ti3 Mn2 Nb3 O16\n1.0\n6.041565 -0.001021 0.067901\n3.083696 5.195318 0.067901\n0.057299 0.032616 9.952341\nLi Ti Mn Nb O\n4 3 2 3 16\ndirect\n0.663106 0.663106 0.898251 Li\n0.012211 0.012212 0.995985 Li\n0.008044 0.008044 0.496593 Li\n0.330913 0.330913 0.390720 Li\n0.832313 0.339133 0.216277 Ti\n0.339134 0.832313 0.216277 Ti\n0.162042 0.162043 0.721345 Ti\n0.672808 0.672808 0.496368 Mn\n0.336208 0.336208 0.002922 Mn\n0.185046 0.643230 0.710580 Nb\n0.833090 0.833090 0.214233 Nb\n0.643230 0.185046 0.710580 Nb\n0.160456 0.160456 0.107082 O\n0.690430 0.163522 0.102588 O\n0.313008 0.313009 0.593263 O\n0.026761 0.476831 0.826933 O\n0.476830 0.026762 0.826933 O\n0.844521 0.844521 0.593967 O\n0.511085 0.969197 0.330557 O\n0.517646 0.517646 0.325901 O\n0.318545 0.838520 0.604004 O\n-0.000391 -0.000390 0.816590 O\n0.003400 0.003401 0.317348 O\n0.667848 0.667847 0.104165 O\n0.481923 0.481924 0.851193 O\n0.838520 0.318545 0.604004 O\n0.969198 0.511085 0.330557 O\n0.163522 0.690430 0.102588 O\n",
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"created_at": "2022-09-04T14:38:41.429359Z",
"updated_at": "2022-09-04T14:38:41.429392Z",
"structure_string": "Al1 H8 C5 Cl1 O5\n1.0\n5.254432 -0.126352 0.507822\n1.429944 5.227233 0.911337\n-0.281040 -0.172319 7.178374\nAl H C Cl O\n1 8 5 1 5\ndirect\n0.179051 0.679716 0.395673 Al\n0.568277 0.210868 0.601001 H\n0.757903 0.915518 0.696508 H\n0.466526 0.885905 0.966474 H\n0.201514 0.108920 0.852321 H\n0.459203 0.446566 0.848193 H\n0.682051 0.237797 0.001625 H\n0.742661 0.954463 0.302948 H\n0.975797 0.109464 0.222570 H\n0.554057 0.028992 0.679238 C\n0.413671 0.063479 0.870677 C\n0.291073 0.376209 0.110822 C\n0.425581 0.901756 0.555088 C\n0.479541 0.280233 0.955866 C\n0.945423 0.433678 0.542956 Cl\n0.271493 0.760981 0.623369 O\n0.378703 0.506352 0.223618 O\n0.063219 0.348767 0.123360 O\n0.455462 0.920566 0.375616 O\n0.936125 0.942845 0.279771 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Al",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "Al-C-Cl-H-O",
"density": 1.748666101736721,
"density_atomic": 0.10003120876780205,
"volume": 199.93760193806216,
"volume_molar": 6.020261910439296,
"formula_full": "Al1 H8 C5 Cl1 O5",
"formula_reduced": "AlH8C5ClO5",
"formula_anonymous": "ABC5D5E8",
"energy_above_hull": 4.039540718375,
"spacegroup": 1
}
]
}