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"structure_string": "Co1 Si1 H12 O6 F6\n1.0\n6.184532 -0.025242 -0.667587\n-0.740832 6.140053 -0.667587\n-0.022471 -0.025242 6.220419\nCo Si H O F\n1 1 12 6 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Si\n0.583756 0.810684 0.936693 H\n0.936693 0.583756 0.810682 H\n0.810683 0.936694 0.583755 H\n0.063307 0.416245 0.189317 H\n0.189319 0.063308 0.416244 H\n0.313834 0.221824 0.821316 H\n0.178686 0.686166 0.778176 H\n0.778177 0.178686 0.686166 H\n0.686167 0.778177 0.178684 H\n0.821316 0.313833 0.221822 H\n0.221824 0.821316 0.313834 H\n0.416245 0.189318 0.063306 H\n0.308694 0.126763 0.937692 O\n0.062308 0.691306 0.873238 O\n0.691307 0.873238 0.062307 O\n0.937693 0.308694 0.126762 O\n0.873238 0.062308 0.691306 O\n0.126763 0.937693 0.308693 O\n0.712757 0.668933 0.431027 F\n0.668934 0.431029 0.712757 F\n0.431028 0.712756 0.668932 F\n0.287244 0.331068 0.568972 F\n0.568971 0.287243 0.331066 F\n0.331067 0.568972 0.287243 F\n",
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{
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"structure_string": "Li4 Nb3 Ni3 Te2 O16\n1.0\n6.075136 -0.078873 0.076096\n3.118806 5.214072 0.076096\n0.033874 0.018920 10.380062\nLi Nb Ni Te O\n4 3 3 2 16\ndirect\n0.665224 0.665223 0.901021 Li\n0.994103 0.994102 0.981743 Li\n0.994009 0.994008 0.501056 Li\n0.335393 0.335393 0.406413 Li\n0.843018 0.343983 0.219495 Nb\n0.343983 0.843017 0.219495 Nb\n0.181447 0.181447 0.731257 Nb\n0.657116 0.167750 0.715721 Ni\n0.167750 0.657116 0.715721 Ni\n0.828936 0.828935 0.210720 Ni\n0.670693 0.670692 0.518506 Te\n0.359965 0.359965 0.991649 Te\n0.144343 0.144343 0.100970 O\n0.685292 0.180040 0.088949 O\n0.324174 0.324174 0.602360 O\n0.013455 0.481729 0.835510 O\n0.481729 0.013456 0.835510 O\n0.834161 0.834160 0.603595 O\n0.482423 0.995506 0.323164 O\n0.507602 0.507602 0.321851 O\n0.331307 0.835798 0.603487 O\n0.002975 0.002975 0.800511 O\n0.994437 0.994436 0.314434 O\n0.661926 0.661925 0.101653 O\n0.484096 0.484096 0.847141 O\n0.835798 0.331307 0.603487 O\n0.995507 0.482422 0.323164 O\n0.180041 0.685291 0.088949 O\n",
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"structure_string": "H5 Pb1 C1 I3 N2\n1.0\n6.486825 0.000000 -0.000000\n0.000001 6.309788 -0.000000\n-0.000000 0.000000 6.405316\nH Pb C I N\n5 1 1 3 2\ndirect\n0.500000 0.702262 0.500000 H\n0.809197 0.525307 0.500000 H\n0.697727 0.272228 0.500000 H\n0.302274 0.272228 0.500000 H\n0.190804 0.525307 0.500000 H\n-0.000000 0.945495 0.000000 Pb\n0.500001 0.528902 0.500000 C\n0.500000 0.958708 0.000000 I\n-0.000000 0.444545 0.000000 I\n-0.000000 0.926676 0.500000 I\n0.679569 0.433430 0.500000 N\n0.320430 0.433430 0.500000 N\n",
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"structure_string": "H6 Pb1 C1 I3 N1\n1.0\n6.354692 0.000341 0.095357\n-0.000018 6.290642 -0.000397\n0.096862 0.000010 6.388279\nH Pb C I N\n6 1 1 3 1\ndirect\n0.423496 0.499856 0.277048 H\n0.305156 0.643295 0.494044 H\n0.305142 0.356626 0.494147 H\n0.688810 0.634009 0.513603 H\n0.688802 0.365861 0.513690 H\n0.581650 0.500028 0.715438 H\n0.954741 0.999908 0.981867 Pb\n0.392746 0.499932 0.446872 C\n0.911627 0.999941 0.479387 I\n0.922743 0.499905 0.017545 I\n0.441417 0.999860 0.939976 I\n0.599445 0.499958 0.553518 N\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": "Y2 Cr6 Se4 Cl2 O16\n1.0\n6.496835 0.000000 0.000000\n0.000000 7.004044 0.000000\n0.000000 0.000000 9.619688\nY Cr Se Cl O\n2 6 4 2 16\ndirect\n0.000000 0.731547 0.500000 Y\n0.500000 0.268452 0.000000 Y\n0.250000 0.000000 0.250000 Cr\n0.250000 0.000000 0.750000 Cr\n0.749999 0.000000 0.250000 Cr\n0.500000 0.789738 0.000000 Cr\n0.000000 0.210261 0.500000 Cr\n0.749999 0.000000 0.750000 Cr\n0.000000 0.415986 0.816883 Se\n0.500000 0.584014 0.683117 Se\n0.500000 0.584014 0.316883 Se\n0.000000 0.415986 0.183117 Se\n0.000000 0.852002 0.000000 Cl\n0.500000 0.147998 0.500000 Cl\n0.708557 0.738312 0.659250 O\n0.291442 0.738312 0.659250 O\n0.208558 0.261687 0.159250 O\n0.500000 -0.001450 0.863874 O\n0.000000 0.001450 0.636126 O\n0.791442 0.261687 0.159250 O\n0.708557 0.738312 0.340750 O\n0.000000 0.001450 0.363874 O\n0.791442 0.261687 0.840751 O\n0.208558 0.261687 0.840751 O\n0.291442 0.738312 0.340750 O\n0.500000 0.567459 0.865318 O\n0.000000 0.432540 0.365318 O\n0.500000 0.567459 0.134682 O\n0.500000 -0.001450 0.136126 O\n0.000000 0.432540 0.634683 O\n",
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"structure_string": "Ba2 Fe4 P4 O14 F4\n1.0\n4.587583 0.000000 0.000000\n0.000000 6.929157 0.000000\n0.000000 0.000000 11.844402\nBa Fe P O F\n2 4 4 14 4\ndirect\n0.381628 0.000000 0.000000 Ba\n0.618372 0.500000 0.500000 Ba\n0.000000 0.750000 0.750000 Fe\n0.000000 0.250000 0.750000 Fe\n0.000000 0.250000 0.250000 Fe\n0.000000 0.750000 0.250000 Fe\n0.512426 0.000000 0.374871 P\n0.487574 0.500000 0.874871 P\n0.512426 0.000000 0.625129 P\n0.487574 0.500000 0.125129 P\n0.249347 0.000000 0.704195 O\n0.750652 0.500000 0.795805 O\n0.367339 0.000000 0.500000 O\n0.632660 0.500000 0.000000 O\n0.306432 0.684128 0.865838 O\n0.306432 0.315872 0.134162 O\n0.693567 0.184128 0.365838 O\n0.306432 0.315872 0.865838 O\n0.249347 0.000000 0.295805 O\n0.693567 0.815872 0.365838 O\n0.693567 0.815872 0.634162 O\n0.306432 0.684128 0.134162 O\n0.750652 0.500000 0.204195 O\n0.693567 0.184128 0.634162 O\n0.864244 0.000000 0.864552 F\n0.135755 0.500000 0.635448 F\n0.135755 0.500000 0.364552 F\n0.864244 0.000000 0.135448 F\n",
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"structure_string": "Sr4 Fe2 Cu2 Pb4 O12\n1.0\n5.332507 -0.000000 0.000000\n0.000000 5.413865 0.000000\n-0.000000 -0.000000 12.595249\nSr Fe Cu Pb O\n4 2 2 4 12\ndirect\n0.000000 -0.000363 0.645676 Sr\n-0.000000 0.000363 0.354324 Sr\n0.500000 0.500362 0.645676 Sr\n0.500000 0.499637 0.354324 Sr\n0.500000 0.000000 0.500000 Fe\n-0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.994414 0.855470 Pb\n0.500000 0.005585 0.144530 Pb\n-0.000000 0.505585 0.855470 Pb\n-0.000000 0.494414 0.144530 Pb\n0.500000 0.555347 0.854066 O\n0.250000 0.250000 0.498876 O\n0.250000 0.749999 0.501124 O\n0.750000 0.250000 0.498876 O\n0.750000 0.749999 0.501124 O\n-0.000000 0.493235 0.680998 O\n-0.000000 0.506764 0.319003 O\n0.500000 0.006764 0.680998 O\n0.500000 0.993235 0.319003 O\n-0.000000 0.944651 0.854066 O\n-0.000000 0.055348 0.145934 O\n0.500000 0.444652 0.145934 O\n",
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"structure_string": "Li4 Cr2 P2 O8 F2\n1.0\n4.984482 0.006265 -1.538137\n-0.896914 5.183784 -1.659201\n-0.002414 0.002832 7.466817\nLi Cr P O F\n4 2 2 8 2\ndirect\n0.114745 0.534973 0.094609 Li\n0.525276 0.217902 0.854814 Li\n0.501439 0.884130 0.468266 Li\n0.754075 0.445285 0.644720 Li\n-0.001394 0.004056 0.022133 Cr\n0.008228 0.995427 0.510246 Cr\n0.641330 0.329353 0.253129 P\n0.365354 0.682554 0.794940 P\n0.349357 0.262256 0.094720 O\n0.685774 0.596142 0.412046 O\n0.641313 0.784746 0.963286 O\n0.837316 0.320641 0.128664 O\n0.690907 0.132122 0.364812 O\n0.373404 0.406173 0.669504 O\n0.323436 0.871892 0.672662 O\n0.121167 0.676240 0.877013 O\n0.838085 0.134749 0.724002 F\n0.158079 0.852984 0.291847 F\n",
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"structure_string": "Sr2 La2 Mg2 Ru2 O12\n1.0\n5.609583 0.000000 0.000000\n-0.000000 4.567475 3.230451\n-0.000000 -0.004936 9.673815\nSr La Mg Ru O\n2 2 2 2 12\ndirect\n0.222434 0.245558 0.250187 Sr\n0.777566 0.245558 0.750187 Sr\n0.284808 0.756288 0.750925 La\n0.715191 0.756288 0.250925 La\n0.753299 0.499945 0.000491 Mg\n0.246700 0.499945 0.500492 Mg\n0.750905 -0.000142 0.500174 Ru\n0.249095 -0.000142 0.000174 Ru\n0.240381 0.319357 0.755809 O\n0.759618 0.319358 0.255809 O\n0.522228 0.818561 0.965566 O\n0.477772 0.818562 0.465565 O\n0.968114 0.167369 0.038037 O\n0.042461 0.757855 0.962026 O\n0.466435 0.239133 0.032735 O\n0.533565 0.239132 0.532736 O\n0.734636 0.696076 0.744052 O\n0.957539 0.757856 0.462026 O\n0.031886 0.167369 0.538037 O\n0.265363 0.696076 0.244052 O\n",
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"created_at": "2022-09-04T14:38:43.819389Z",
"updated_at": "2022-09-04T14:38:43.819419Z",
"structure_string": "H4 C2 S2 N4 O2\n1.0\n4.510686 -0.040841 0.094262\n1.730022 4.833942 0.894158\n0.093111 0.202992 7.110673\nH C S N O\n4 2 2 4 2\ndirect\n0.221408 0.756894 0.754992 H\n0.721413 0.756894 0.254994 H\n0.745886 0.782635 0.838813 H\n0.245890 0.782634 0.338814 H\n0.358602 0.134507 0.237972 C\n0.858598 0.134506 0.737972 C\n0.246254 0.467679 0.131538 S\n0.746251 0.467677 0.631538 S\n0.162202 0.963322 0.764136 N\n0.662207 0.963323 0.264137 N\n0.651840 -0.002702 0.815203 N\n0.151844 -0.002702 0.315204 N\n0.386412 0.074643 0.676618 O\n0.886415 0.074644 0.176617 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S",
"density": 1.93416222320724,
"density_atomic": 0.09048903078182924,
"volume": 154.7148850975569,
"volume_molar": 6.6551058266051,
"formula_full": "H4 C2 S2 N4 O2",
"formula_reduced": "H2CSN2O",
"formula_anonymous": "ABCD2E2",
"energy_above_hull": 4.233922857142858,
"spacegroup": 1
}
]
}