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"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n3.350475 -0.000015 -0.000013\n-1.675251 2.901606 0.000007\n-0.000151 0.000112 36.058337\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.666665 0.333353 0.414854 Te\n0.666676 0.333332 0.520821 Te\n0.333333 0.666672 0.099407 Mo\n0.666679 0.333358 0.274876 Mo\n0.666643 0.333285 0.660815 Mo\n0.333342 0.666682 0.467852 W\n0.333356 0.666691 0.321060 Se\n0.333319 0.666616 0.706956 Se\n0.333344 0.666704 0.228670 Se\n0.333311 0.666636 0.614594 Se\n0.666661 0.333347 0.057352 S\n0.666663 0.333319 0.141492 S\n",
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"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.410953 0.000000 -0.000000\n-1.705476 2.954000 -0.000008\n-0.000000 -0.000102 38.510892\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333352 0.666706 0.330580 Te\n0.333353 0.666710 0.706176 Te\n0.333349 0.666702 0.232912 Te\n0.333349 0.666702 0.608747 Te\n0.333308 0.666620 0.093990 Mo\n0.333312 0.666627 0.469649 W\n0.666686 0.333375 0.281779 W\n0.666689 0.333380 0.657528 W\n0.666647 0.333294 0.426783 Se\n0.666648 0.333296 0.512510 Se\n0.666647 0.333295 0.055183 S\n0.666648 0.333298 0.132910 S\n",
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"updated_at": "2022-09-04T14:38:52.329225Z",
"structure_string": "Sr2 Y1 Tl1 Ni2 O7\n1.0\n3.754552 0.000189 -0.000010\n-0.000190 3.754563 -0.000006\n-0.000023 -0.000014 12.236796\nSr Y Tl Ni O\n2 1 1 2 7\ndirect\n0.500001 0.500001 0.793710 Sr\n0.500000 0.500001 0.206291 Sr\n0.500000 0.500000 0.500000 Y\n-0.000000 0.000003 0.000000 Tl\n-0.000000 -0.000000 0.643061 Ni\n0.000001 0.000001 0.356939 Ni\n0.500002 -0.000001 0.618520 O\n-0.000001 0.499999 0.618519 O\n0.499998 0.000001 0.381480 O\n0.000001 0.500001 0.381480 O\n0.000001 0.000001 0.816919 O\n0.000000 0.000001 0.183082 O\n0.500001 0.499999 0.000000 O\n",
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"structure_string": "Sr4 Mn2 Cu2 S2 O6\n1.0\n3.871816 -0.000000 0.000000\n0.000000 3.871816 0.000000\n-0.000000 -0.000000 15.805256\nSr Mn Cu S O\n4 2 2 2 6\ndirect\n-0.000000 0.500000 0.184118 Sr\n0.500000 0.000000 0.815882 Sr\n-0.000000 0.500000 0.413685 Sr\n0.500000 0.000000 0.586316 Sr\n0.500000 0.000000 0.305826 Mn\n-0.000000 0.500000 0.694175 Mn\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.092106 S\n-0.000000 0.500000 0.907895 S\n0.000000 0.000000 0.288499 O\n0.500000 0.500000 0.288499 O\n0.500000 0.500000 0.711501 O\n0.000000 0.000000 0.711501 O\n0.500000 0.000000 0.430423 O\n-0.000000 0.500000 0.569577 O\n",
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{
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"created_at": "2022-09-04T14:38:48.771121Z",
"updated_at": "2022-09-04T14:38:48.771148Z",
"structure_string": "Ca2 Ti2 Si1 Ge1 O10\n1.0\n5.364429 -0.013955 1.342773\n-1.916062 5.010589 1.342773\n-0.012341 -0.017882 7.120537\nCa Ti Si Ge O\n2 2 1 1 10\ndirect\n0.827799 0.172200 0.500000 Ca\n0.171805 0.828195 -0.000000 Ca\n0.499202 0.504029 0.746351 Ti\n0.495971 0.500798 0.253649 Ti\n0.179831 0.820170 0.500000 Si\n0.817018 0.182981 -0.000000 Ge\n0.386150 0.812565 0.633838 O\n0.187435 0.613851 0.366162 O\n0.597249 0.181173 0.856292 O\n0.818827 0.402750 0.143708 O\n0.755239 0.868326 0.177024 O\n0.131674 0.244761 0.822976 O\n0.250708 0.120864 0.340359 O\n0.879136 0.749292 0.659640 O\n0.431998 0.568002 -0.000000 O\n0.569964 0.430036 0.500000 O\n",
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{
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"structure_string": "Li2 Mn2 C2 S2 O14\n1.0\n6.748492 0.000000 0.000000\n0.000000 4.968647 0.371817\n0.000000 -0.048168 8.305137\nLi Mn C S O\n2 2 2 2 14\ndirect\n0.477584 0.798132 0.810994 Li\n0.977584 0.201868 0.189006 Li\n0.250904 0.229997 0.659383 Mn\n0.750904 0.770003 0.340617 Mn\n0.249906 0.299867 0.939010 C\n0.749906 0.700133 0.060990 C\n0.756664 0.253775 0.589555 S\n0.256664 0.746225 0.410445 S\n0.777144 0.508719 0.179331 O\n0.435128 0.794203 0.314593 O\n0.081107 0.841337 0.319937 O\n0.770142 0.122094 0.433124 O\n0.233861 0.449251 0.456457 O\n0.733861 0.550749 0.543544 O\n0.277144 0.491281 0.820669 O\n0.581107 0.158663 0.680063 O\n0.935128 0.205797 0.685408 O\n0.760736 0.939392 0.122523 O\n0.260736 0.060608 0.877478 O\n0.708976 0.660924 0.920386 O\n0.270142 0.877906 0.566877 O\n0.208976 0.339076 0.079615 O\n",
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"structure_string": "Li3 Fe2 P2 C2 O14\n1.0\n8.411656 0.041875 -0.179262\n0.448713 4.969000 0.117632\n-0.071543 0.151667 6.248550\nLi Fe P C O\n3 2 2 2 14\ndirect\n0.110267 0.874630 0.231454 Li\n0.736222 0.704289 0.904702 Li\n0.930743 0.202842 0.632750 Li\n0.330827 0.794294 0.762584 Fe\n0.663594 0.185472 0.265745 Fe\n0.421641 0.721139 0.275168 P\n0.581138 0.238462 0.761710 P\n0.055774 0.666314 0.768005 C\n0.932463 0.387816 0.229142 C\n0.786729 0.493915 0.172901 O\n0.671058 0.084652 0.958401 O\n0.700896 0.209128 0.579423 O\n0.573172 0.859437 0.325087 O\n0.539091 0.540753 0.799148 O\n0.467281 0.416886 0.256122 O\n0.193028 0.513865 0.784377 O\n0.298726 0.772745 0.453121 O\n0.326143 0.843560 0.070137 O\n0.924563 0.564696 0.746401 O\n0.051932 0.516070 0.217472 O\n0.071391 0.922624 0.772595 O\n0.426793 0.106160 0.707000 O\n0.935467 0.135019 0.304564 O\n",
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"formula_full": "C8 S4 N4 O4 F4",
"formula_reduced": "C2SNOF",
"formula_anonymous": "ABCDE2",
"energy_above_hull": 3.887634505416666,
"spacegroup": 62
}
]
}