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{
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"structure_string": "Sn1 H14 C8 O4\n1.0\n4.713229 0.140591 -0.701913\n-1.281561 6.724990 -0.465808\n-0.034198 0.157891 7.665598\nSn H C O\n1 14 8 4\ndirect\n0.174265 0.698076 0.270463 Sn\n0.379288 0.082381 0.788924 H\n0.406071 0.369896 0.203197 H\n0.140062 0.954620 0.536326 H\n0.942371 0.026224 0.337646 H\n0.329836 0.080637 0.377054 H\n0.606829 0.237427 0.957923 H\n0.018605 0.315535 0.163785 H\n0.741642 0.158639 0.582922 H\n0.969189 0.313680 0.751923 H\n0.579900 0.526141 0.767337 H\n0.355851 0.377734 0.593804 H\n0.768513 0.869891 0.773535 H\n-0.007351 0.018332 0.947008 H\n0.208403 0.441582 0.004543 H\n0.764366 0.967271 0.891958 C\n0.584115 0.428801 0.648897 C\n0.741426 0.256992 0.700966 C\n0.607054 0.139076 0.839878 C\n0.639469 0.837731 0.024238 C\n0.206739 0.420253 0.145186 C\n0.141728 0.975909 0.395677 C\n0.709074 0.558401 0.516676 C\n0.939274 0.522313 0.465252 O\n0.409347 0.873881 0.075730 O\n0.767212 0.694610 0.077567 O\n0.581321 0.701512 0.463335 O\n",
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{
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"structure_string": "Li5 Nb2 V5 O12\n1.0\n5.063938 0.228894 -0.130710\n2.416417 4.456097 0.130710\n-0.650208 1.038165 9.944854\nLi Nb V O\n5 2 5 12\ndirect\n0.163289 0.678581 0.505018 Li\n0.315802 0.825928 0.991523 Li\n0.678582 0.163287 0.994982 Li\n0.825929 0.315801 0.508476 Li\n0.925266 0.925264 0.750000 Li\n0.251272 0.251271 0.750000 Nb\n0.730501 0.730499 0.250000 Nb\n0.584571 0.584570 0.750000 V\n0.442314 0.442313 0.250000 V\n0.082576 0.082576 0.250000 V\n0.997539 0.502214 0.985418 V\n0.502216 0.997538 0.514581 V\n0.781391 0.045214 0.375012 O\n0.958428 0.199450 0.875527 O\n0.199452 0.958427 0.624473 O\n0.146051 0.363879 0.373777 O\n0.363879 0.146051 0.126222 O\n0.292636 0.551046 0.872791 O\n0.551047 0.292635 0.627209 O\n0.449104 0.707108 0.391754 O\n0.707109 0.449103 0.108246 O\n0.629357 0.876485 0.872592 O\n0.876487 0.629355 0.627407 O\n0.045215 0.781391 0.124988 O\n",
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{
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"structure_string": "Li5 Ti1 V3 O8\n1.0\n4.074848 -0.000959 -0.000130\n-2.035734 6.156949 0.074127\n-0.000183 -1.991987 6.118572\nLi Ti V O\n5 1 3 8\ndirect\n0.941759 0.896709 0.641720 Li\n0.810490 0.634184 0.008995 Li\n0.172283 0.357839 0.004826 Li\n0.495911 0.005061 0.003768 Li\n0.047109 0.107485 0.359686 Li\n0.277858 0.568841 0.678264 Ti\n0.710746 0.434833 0.338801 V\n0.611806 0.236883 0.674129 V\n0.379121 0.771431 0.325827 V\n0.651604 0.316472 0.005523 O\n0.880205 0.773605 0.324655 O\n0.440567 0.894343 0.664277 O\n0.784203 0.581548 0.682849 O\n0.333421 0.680039 0.997850 O\n0.209230 0.431791 0.333336 O\n0.545302 0.103860 0.336657 O\n0.108557 0.230378 0.679281 O\n",
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{
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"structure_string": "In4 H20 N8 F8\n1.0\n7.737236 0.000000 -0.793518\n0.000000 5.410786 0.000000\n-0.055156 0.000000 8.666691\nIn H N F\n4 20 8 8\ndirect\n0.639428 0.572631 0.354633 In\n0.139427 0.927370 0.854633 In\n0.360573 0.427370 0.645367 In\n0.860573 0.072631 0.145367 In\n0.110185 0.363437 0.337681 H\n0.610185 0.136563 0.837681 H\n0.889815 0.636564 0.662319 H\n0.389815 0.863437 0.162319 H\n0.691523 0.247218 0.679182 H\n0.808477 0.747218 0.820817 H\n0.308477 0.752783 0.320817 H\n0.062529 0.495927 0.166341 H\n0.562530 0.004073 0.666341 H\n0.191523 0.252782 0.179183 H\n0.437471 0.995928 0.333659 H\n0.683420 0.495677 0.063381 H\n0.183420 0.004323 0.563381 H\n0.316580 0.504323 0.936619 H\n0.816580 0.995678 0.436618 H\n0.542782 0.281968 0.103805 H\n0.042781 0.218032 0.603805 H\n0.457218 0.718032 0.896195 H\n0.957219 0.781969 0.396195 H\n0.937471 0.504073 0.833658 H\n0.083407 0.326721 0.221150 N\n0.583407 0.173280 0.721150 N\n0.916593 0.673280 0.778849 N\n0.416593 0.826721 0.278850 N\n0.161019 0.140312 0.642570 N\n0.338981 0.640312 0.857429 N\n0.838981 0.859689 0.357429 N\n0.661019 0.359689 0.142570 N\n0.184463 0.655973 0.498018 F\n0.561004 0.694157 0.585592 F\n0.061004 0.805844 0.085592 F\n0.438997 0.305844 0.414407 F\n0.938997 0.194156 0.914407 F\n0.815537 0.344028 0.501982 F\n0.315537 0.155972 0.001982 F\n0.684463 0.844029 0.998018 F\n",
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{
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"created_at": "2022-09-04T14:35:42.745015Z",
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"structure_string": "Ca2 Al4 Si4 H8 O20\n1.0\n2.930471 4.442067 0.000000\n-2.930471 4.442067 0.000000\n0.000000 0.000000 13.231289\nCa Al Si H O\n2 4 4 8 20\ndirect\n0.335752 0.335752 0.250000 Ca\n0.664249 0.664249 0.750000 Ca\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.983050 0.983050 0.367198 Si\n0.016951 0.016951 0.632802 Si\n0.983050 0.983050 0.132802 Si\n0.016951 0.016951 0.867198 Si\n0.466739 0.466739 0.934650 H\n0.533262 0.533262 0.065350 H\n0.466739 0.466739 0.565350 H\n0.533262 0.533262 0.434650 H\n0.335849 0.335849 0.812847 H\n0.664152 0.664152 0.187154 H\n0.335849 0.335849 0.687154 H\n0.664152 0.664152 0.312847 H\n0.358047 0.358047 0.947399 O\n0.641954 0.641954 0.052601 O\n0.358047 0.358047 0.552601 O\n0.641954 0.641954 0.447399 O\n0.860155 0.860155 0.935746 O\n0.139845 0.139845 0.064254 O\n0.860155 0.860155 0.564254 O\n0.139845 0.139845 0.435746 O\n0.651583 0.112255 0.115728 O\n0.052212 0.052212 0.250000 O\n0.651583 0.112255 0.384272 O\n0.887746 0.348418 0.615728 O\n0.348418 0.887746 0.884272 O\n0.112255 0.651583 0.115728 O\n0.348418 0.887746 0.615728 O\n0.112255 0.651583 0.384272 O\n0.947788 0.947788 0.750000 O\n0.604165 0.604165 0.250000 O\n0.887746 0.348418 0.884272 O\n0.395836 0.395836 0.750000 O\n",
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"structure_string": "Li4 Mn3 Fe2 O10\n1.0\n5.047435 0.015166 0.005048\n0.755249 4.925233 0.017227\n2.465704 2.101677 6.941813\nLi Mn Fe O\n4 3 2 10\ndirect\n0.495418 0.772890 0.432311 Li\n0.974558 0.494342 0.510620 Li\n0.496235 0.397231 0.217812 Li\n0.487899 0.201500 0.592244 Li\n0.504559 0.003176 0.000692 Mn\n0.004985 0.313889 0.895724 Mn\n0.006214 0.691539 0.108203 Mn\n-0.002454 0.899536 0.667365 Fe\n0.000736 0.105652 0.302666 Fe\n0.239070 0.147766 0.438442 O\n0.767155 0.215786 0.773697 O\n0.778602 0.450037 0.334599 O\n0.215512 0.534502 0.663437 O\n0.238455 0.968330 0.871711 O\n0.760698 0.876545 0.525269 O\n0.783216 0.641728 0.958846 O\n0.226392 0.354340 0.056910 O\n0.247618 0.777460 0.234061 O\n0.771859 0.049153 0.137351 O\n",
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"structure_string": "Li2 Al2 P2 H2 O10\n1.0\n2.787375 3.864974 -1.674099\n-3.171860 3.878085 1.491344\n0.003325 -0.004612 7.072909\nLi Al P H O\n2 2 2 2 10\ndirect\n0.249410 0.389907 0.683452 Li\n0.750589 0.610092 0.316547 Li\n0.000000 0.000000 0.000000 Al\n-0.000000 0.000001 0.500000 Al\n0.674373 0.639966 0.732032 P\n0.325626 0.360033 0.267967 P\n0.652172 0.072026 0.150927 H\n0.347827 0.927974 0.849072 H\n0.261740 0.211399 0.104464 O\n0.738259 0.788601 0.895536 O\n0.881400 0.670942 0.610558 O\n0.118599 0.329057 0.389442 O\n0.305646 0.668569 0.162371 O\n0.643506 0.238560 0.430106 O\n0.694353 0.331431 0.837628 O\n0.856914 0.960925 0.224124 O\n0.356493 0.761439 0.569893 O\n0.143085 0.039075 0.775875 O\n",
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"density_atomic": 0.11025799978333166,
"volume": 290.22837402168824,
"volume_molar": 5.461862877826667,
"formula_full": "U8 H24",
"formula_reduced": "UH3",
"formula_anonymous": "AB3",
"energy_above_hull": 3.3422015,
"spacegroup": 223
},
{
"id": "jvasp-103964",
"created_at": "2022-09-04T14:36:59.664637Z",
"updated_at": "2022-09-04T14:36:59.664672Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n4.066197 -0.096767 0.805809\n1.868403 4.145200 0.179873\n0.151667 -0.041712 8.550413\nCd H C O\n1 6 5 4\ndirect\n0.908491 0.082441 0.768088 Cd\n0.468148 0.709535 0.424053 H\n0.586876 0.340182 0.321686 H\n0.859469 0.890725 0.352138 H\n0.027550 0.105226 0.114645 H\n0.021910 0.544661 0.225417 H\n0.422505 0.992724 0.184300 H\n0.191301 0.427034 0.536183 C\n0.361639 0.546124 0.386625 C\n0.101757 0.715194 0.277464 C\n0.246821 0.895561 0.144172 C\n0.456279 0.709704 0.987279 C\n0.181555 0.527113 0.675264 O\n0.067255 0.215305 0.518795 O\n0.614996 0.408947 0.988214 O\n0.460444 0.872352 0.859340 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.7748604766200855,
"density_atomic": 0.11025107946817589,
"volume": 145.12329563737669,
"volume_molar": 5.4622057117711025,
"formula_full": "Cd1 H6 C5 O4",
"formula_reduced": "CdH6C5O4",
"formula_anonymous": "AB4C5D6",
"energy_above_hull": 4.122690859375,
"spacegroup": 1
}
]
}