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{
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{
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"structure_string": "Be6 Cd8 Si6 Se2 O24\n1.0\n8.585742 -0.000000 0.000000\n0.000000 8.585742 0.000000\n-0.000000 0.000000 8.585742\nBe Cd Si Se O\n6 8 6 2 24\ndirect\n0.250000 0.500000 0.000000 Be\n0.500000 0.000000 0.750000 Be\n0.500000 0.000000 0.250000 Be\n0.000000 0.250000 0.500000 Be\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.324394 0.324394 0.675606 Cd\n0.175606 0.175606 0.175606 Cd\n0.675606 0.675606 0.675606 Cd\n0.824394 0.175606 0.824394 Cd\n0.824394 0.824394 0.175606 Cd\n0.675606 0.324394 0.324394 Cd\n0.324394 0.675606 0.324394 Cd\n0.175606 0.824394 0.824394 Cd\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.250000 0.000000 0.500000 Si\n0.500000 0.250000 0.000000 Si\n0.500000 0.750000 0.000000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n0.355425 0.644345 0.068787 O\n0.355655 0.068787 0.644574 O\n0.068787 0.355425 0.644345 O\n0.068787 0.644574 0.355655 O\n0.644345 0.931213 0.644574 O\n0.931213 0.644574 0.644345 O\n0.644345 0.068787 0.355425 O\n0.355655 0.931213 0.355425 O\n0.931213 0.355425 0.355655 O\n0.144345 0.855425 0.568787 O\n0.855655 0.144574 0.568787 O\n0.855425 0.431213 0.855655 O\n0.568787 0.144345 0.855425 O\n0.144574 0.568787 0.855655 O\n0.144574 0.431213 0.144345 O\n0.355425 0.355655 0.931213 O\n0.144345 0.144574 0.431213 O\n0.855655 0.855425 0.431213 O\n0.568787 0.855655 0.144574 O\n0.431213 0.855655 0.855425 O\n0.855425 0.568787 0.144345 O\n0.644574 0.355655 0.068787 O\n0.431213 0.144345 0.144574 O\n0.644574 0.644345 0.931213 O\n",
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{
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"structure_string": "Zn2 Co2 P2 H2 O10\n1.0\n5.164717 0.013338 -0.915075\n-0.329739 5.471305 -0.460465\n0.014869 0.013198 7.460947\nZn Co P H O\n2 2 2 2 10\ndirect\n0.628059 0.207111 0.632416 Zn\n0.371942 0.792890 0.367586 Zn\n0.000000 0.000000 0.000000 Co\n-0.000000 0.500000 0.000000 Co\n0.554294 0.297416 0.218901 P\n0.445706 0.702586 0.781101 P\n0.113293 0.261601 0.724650 H\n0.886707 0.738401 0.275352 H\n0.731992 0.250823 0.077176 O\n0.596803 0.103990 0.363249 O\n0.037615 0.774365 0.215917 O\n0.735626 0.725810 0.871869 O\n0.378760 0.446100 0.677146 O\n0.962386 0.225637 0.784085 O\n0.621240 0.553901 0.322856 O\n0.403197 0.896012 0.636753 O\n0.264375 0.274192 0.128133 O\n0.268009 0.749179 0.922826 O\n",
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{
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"structure_string": "Cr1 H8 C4 S4 N6\n1.0\n3.859152 -0.032766 -0.680969\n-1.828130 7.203188 -0.285855\n0.018655 0.044917 10.173885\nCr H C S N\n1 8 4 4 6\ndirect\n0.000000 0.000000 0.000000 Cr\n0.352813 0.495798 0.696929 H\n0.647185 0.504202 0.303071 H\n0.411694 0.533050 0.870717 H\n0.324827 0.915446 0.286356 H\n0.481345 0.226563 0.604137 H\n0.518653 0.773437 0.395862 H\n0.675171 0.084554 0.713644 H\n0.588305 0.466951 0.129283 H\n0.959159 0.824128 0.709590 C\n0.040839 0.175872 0.290410 C\n0.440979 0.696694 0.194162 C\n0.559019 0.303307 0.805838 C\n-0.000775 0.281461 0.425379 S\n0.316497 0.753322 0.032632 S\n0.683501 0.246679 0.967367 S\n0.000774 0.718540 0.574621 S\n0.414938 0.798431 0.300620 N\n0.569636 0.546938 0.210581 N\n0.430362 0.453062 0.789418 N\n0.930488 0.902567 0.809580 N\n0.069510 0.097433 0.190420 N\n0.585060 0.201570 0.699380 N\n",
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"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n3.318470 -0.000001 -0.000001\n-1.659236 2.873941 0.000062\n-0.000009 0.000844 38.744217\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.333324 0.666650 0.331988 Te\n0.333337 0.666677 0.233012 Te\n0.333317 0.666635 0.092904 Mo\n0.333291 0.666582 0.469975 Mo\n0.666671 0.333342 0.282454 Mo\n0.666703 0.333410 0.657505 W\n0.666694 0.333389 0.049888 Se\n0.666681 0.333365 0.136183 Se\n0.333316 0.666634 0.696957 S\n0.666669 0.333338 0.430571 S\n0.666661 0.333322 0.509473 S\n0.333324 0.666648 0.617838 S\n",
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"structure_string": "Li4 V2 H4 O2 F10\n1.0\n5.793814 -0.286755 0.058545\n1.934168 4.835033 0.134413\n0.707636 0.447280 7.653552\nLi V H O F\n4 2 4 2 10\ndirect\n0.703310 0.784445 0.445441 Li\n0.774529 0.667660 0.027625 Li\n0.236341 0.334982 -0.034192 Li\n0.307687 0.218153 0.547984 Li\n0.766147 0.226933 0.750044 V\n0.244779 0.775664 0.243384 V\n0.209468 0.909875 0.812112 H\n0.159748 0.805155 0.634473 H\n0.851202 0.197461 0.358981 H\n0.801455 0.092783 0.181337 H\n0.885303 0.032611 0.293046 O\n0.125649 0.970023 0.700387 O\n0.385823 0.001129 0.356027 F\n0.267964 0.970258 0.015761 F\n0.924873 0.448065 0.849520 F\n0.211242 0.590351 0.474964 F\n0.435666 0.457928 0.801406 F\n0.575229 0.544620 0.191983 F\n0.799660 0.412254 0.518453 F\n0.085998 0.554577 0.143895 F\n0.742961 0.032361 0.977665 F\n0.625164 0.001419 0.637399 F\n",
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"created_at": "2022-09-04T14:37:40.437075Z",
"updated_at": "2022-09-04T14:37:40.437100Z",
"structure_string": "Ba1 Pb2 C2 O6 F2\n1.0\n4.924220 -0.022563 6.705105\n2.181344 4.414768 6.705105\n-0.036502 -0.022563 8.318956\nBa Pb C O F\n1 2 2 6 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.214478 0.214479 0.214478 Pb\n0.785521 0.785523 0.785523 Pb\n0.431161 0.431162 0.431162 C\n0.568838 0.568840 0.568839 C\n0.719179 0.288600 0.288600 O\n0.280820 0.711402 0.711401 O\n0.288599 0.288600 0.719179 O\n0.711400 0.711402 0.280822 O\n0.711400 0.280822 0.711401 O\n0.288599 0.719180 0.288600 O\n0.311364 0.311365 0.311365 F\n0.688635 0.688637 0.688636 F\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Ba",
"Pb",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-F-O-Pb",
"density": 6.448689705972522,
"density_atomic": 0.0711320737395269,
"volume": 182.7586251400979,
"volume_molar": 8.466139736136494,
"formula_full": "Ba1 Pb2 C2 O6 F2",
"formula_reduced": "BaPb2C2(O3F)2",
"formula_anonymous": "AB2C2D2E6",
"energy_above_hull": 2.342168398076922,
"spacegroup": 166
}
]
}