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{
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{
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"updated_at": "2022-09-04T14:37:05.311329Z",
"structure_string": "Ti8 O16\n1.0\n2.968152 -5.140989 0.000000\n2.968152 5.140989 -0.000000\n0.000000 -0.000000 8.993922\nTi O\n8 16\ndirect\n0.335832 0.167916 0.210981 Ti\n0.832083 0.664167 0.210981 Ti\n0.167916 0.335832 0.710981 Ti\n0.664167 0.832083 0.710981 Ti\n0.666667 0.333333 0.490627 Ti\n0.832084 0.167916 0.210981 Ti\n0.333333 0.666667 0.990627 Ti\n0.167916 0.832084 0.710981 Ti\n0.170869 0.829130 0.102466 O\n0.333333 0.666667 0.597741 O\n0.476337 0.523663 0.838401 O\n0.047325 0.523663 0.838401 O\n0.829130 0.658260 0.602466 O\n0.170870 0.341739 0.102466 O\n0.952674 0.476337 0.338402 O\n0.000000 0.000000 0.313936 O\n0.829130 0.170869 0.602466 O\n0.000000 0.000000 0.813936 O\n0.476337 0.952674 0.838401 O\n0.666667 0.333333 0.097741 O\n0.523663 0.047325 0.338402 O\n0.341739 0.170870 0.602466 O\n0.523663 0.476337 0.338402 O\n0.658260 0.829130 0.102466 O\n",
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{
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"created_at": "2022-09-04T14:38:12.664699Z",
"updated_at": "2022-09-04T14:38:12.664726Z",
"structure_string": "Li6 Cr2 B2 As2 O14\n1.0\n0.000000 5.052467 0.030568\n6.435294 0.000000 0.000000\n0.000000 -0.748896 -8.446535\nLi Cr B As O\n6 2 2 2 14\ndirect\n0.236027 0.750000 0.094379 Li\n0.745643 0.009435 0.227707 Li\n0.745643 0.490564 0.227707 Li\n0.254356 0.509435 0.772292 Li\n0.254356 0.990564 0.772292 Li\n0.763973 0.250000 0.905620 Li\n0.209278 0.250000 0.309328 Cr\n0.790722 0.750000 0.690671 Cr\n0.701637 0.750000 0.965770 B\n0.298362 0.250000 0.034229 B\n0.273557 0.750000 0.422378 As\n0.726443 0.250000 0.577621 As\n0.509034 0.750000 0.834893 O\n0.826934 0.053263 0.708259 O\n0.826934 0.446737 0.708259 O\n0.386825 0.250000 0.530966 O\n0.139974 0.750000 0.600054 O\n0.860026 0.250000 0.399945 O\n0.634779 0.750000 0.116387 O\n0.173066 0.553263 0.291740 O\n0.173066 0.946736 0.291740 O\n0.490966 0.250000 0.165106 O\n0.040346 0.250000 0.082585 O\n0.959654 0.750000 0.917414 O\n0.613174 0.750000 0.469033 O\n0.365220 0.250000 0.883612 O\n",
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"structure_string": "H6 C13 S4\n1.0\n3.635341 0.344141 0.878765\n0.691793 6.182490 0.336692\n1.658525 0.344754 12.750025\nH C S\n6 13 4\ndirect\n0.235503 0.153402 0.133501 H\n0.466303 0.113732 0.757334 H\n0.981064 0.864395 0.651988 H\n0.450210 0.166342 0.956235 H\n0.303815 0.104004 0.327904 H\n0.948652 0.865076 0.453588 H\n0.080449 0.617206 0.050674 C\n0.168740 0.508422 0.644739 C\n0.150766 0.509736 0.450492 C\n0.199088 0.461785 0.752651 C\n0.129952 0.510442 0.150079 C\n0.165038 0.463074 0.342184 C\n0.040379 0.717327 0.496972 C\n0.052265 0.716598 0.604100 C\n0.208955 0.291085 0.183276 C\n0.346992 0.269434 0.800276 C\n0.234641 0.263996 0.290139 C\n0.329957 0.297117 0.909340 C\n0.158506 0.509433 0.948357 C\n0.073721 0.684200 0.255862 S\n0.923904 0.891771 0.053547 S\n0.032713 0.677416 0.845540 S\n0.267458 0.311792 0.544852 S\n",
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"created_at": "2022-09-04T14:36:49.954773Z",
"updated_at": "2022-09-04T14:36:49.954784Z",
"structure_string": "H4 W4 O14\n1.0\n5.095725 5.190402 -0.013279\n0.000000 5.177123 5.177123\n5.095725 -0.013279 5.190402\nH W O\n4 4 14\ndirect\n0.015607 0.592858 0.298674 H\n0.543944 0.189516 0.577024 H\n0.701327 0.407140 0.984394 H\n0.422977 0.810482 0.456057 H\n0.036436 0.499999 0.963565 W\n0.989428 0.005111 0.500350 W\n0.499651 0.994887 0.010573 W\n0.036436 -0.000001 0.963565 W\n0.330555 0.906922 0.355602 O\n0.828896 0.314155 0.042793 O\n0.319873 0.425104 0.938832 O\n0.960173 0.919931 0.331301 O\n0.960173 0.288593 0.331301 O\n0.319873 0.816189 0.938832 O\n0.061169 0.183809 0.680128 O\n0.957208 0.685843 0.171105 O\n0.668699 0.711405 0.039827 O\n0.019432 0.841524 0.797518 O\n0.061169 0.574894 0.680128 O\n0.668699 0.080067 0.039827 O\n0.644399 0.093076 0.669446 O\n0.202483 0.158475 -0.019431 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"H",
"W",
"O"
],
"chemical_system": "H-O-W",
"density": 5.826571920430257,
"density_atomic": 0.08012859987895654,
"volume": 274.5586473897401,
"volume_molar": 7.515594642982824,
"formula_full": "H4 W4 O14",
"formula_reduced": "H2W2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 4.008398590909091,
"spacegroup": 46
}
]
}