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{
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"formula_full": "Cu2 H28 C4 N20 Cl4 O12",
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},
{
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"structure_string": "Li4 Ti1 Cr2 Ni3 P6 O24\n1.0\n8.527964 0.000000 0.000000\n4.047963 7.533679 0.000000\n4.209536 2.511498 7.224208\nLi Ti Cr Ni P O\n4 1 2 3 6 24\ndirect\n0.639092 0.850116 0.254845 Li\n0.356724 0.143611 0.697506 Li\n0.149818 0.699997 0.360978 Li\n0.703954 0.365268 0.153548 Li\n0.150309 0.152886 0.149795 Ti\n0.008212 0.995335 0.987958 Cr\n0.499268 0.492461 0.512636 Cr\n0.853164 0.851770 0.856631 Ni\n0.646258 0.646732 0.643854 Ni\n0.350974 0.352244 0.351448 Ni\n0.039704 0.454118 0.756368 P\n0.750791 0.042940 0.452389 P\n0.454172 0.760215 0.045561 P\n0.559792 0.255543 0.955063 P\n0.249697 0.949625 0.547633 P\n0.954626 0.552720 0.251833 P\n0.491300 0.740550 0.866576 O\n0.888866 0.476891 0.696525 O\n0.747590 0.090960 0.937208 O\n0.706744 0.892732 0.444543 O\n0.388114 0.186245 0.017171 O\n0.553888 0.415872 0.772376 O\n0.098824 0.912192 0.735633 O\n0.420741 0.769233 0.523508 O\n0.988613 0.590766 0.846603 O\n0.756555 0.554263 0.400492 O\n0.092891 0.240277 0.896920 O\n0.816163 0.978395 0.610560 O\n0.179994 0.014714 0.381144 O\n0.927314 0.750454 0.100880 O\n0.234783 0.456408 0.589019 O\n0.019084 0.390179 0.178813 O\n0.578770 0.233457 0.457417 O\n0.897598 0.109849 0.252962 O\n0.441938 0.583696 0.225511 O\n0.595109 0.826787 0.039475 O\n0.309892 0.105769 0.521823 O\n0.240665 0.903505 0.094886 O\n0.102551 0.523750 0.320612 O\n0.532458 0.310475 0.111298 O\n",
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"formula_full": "Li4 Ti1 Cr2 Ni3 P6 O24",
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{
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{
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"structure_string": "Li12 V3 Cr1 P4 C4 O28\n1.0\n6.588775 0.000000 0.000000\n0.000000 8.540374 0.000000\n0.000000 0.869605 9.971572\nLi V Cr P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.898359 0.618847 Li\n0.000000 0.904366 0.115844 Li\n0.223473 0.721016 0.875390 Li\n0.776527 0.721016 0.875390 Li\n0.221666 0.722833 0.375341 Li\n0.778334 0.722833 0.375341 Li\n0.727150 0.278007 0.625595 Li\n0.272850 0.278007 0.625595 Li\n0.724291 0.278277 0.123991 Li\n0.275709 0.278277 0.123991 Li\n0.500000 0.096590 0.883844 Li\n0.500000 0.093814 0.383236 Li\n0.500000 0.670753 0.604489 V\n0.500000 0.671630 0.103189 V\n0.000000 0.329736 0.896937 V\n0.000000 0.334037 0.392386 Cr\n0.000000 0.587400 0.640681 P\n0.000000 0.591823 0.138243 P\n0.500000 0.411195 0.860054 P\n0.500000 0.413003 0.359076 P\n0.500000 0.964567 0.651442 C\n0.500000 0.964804 0.151414 C\n0.000000 0.036409 0.848930 C\n0.000000 0.030644 0.352030 C\n0.500000 0.924915 0.528756 O\n0.000000 0.890693 0.821414 O\n0.500000 0.925961 0.028385 O\n0.500000 0.851546 0.748219 O\n0.000000 0.887251 0.316989 O\n0.500000 0.851541 0.247739 O\n0.182697 0.690197 0.587817 O\n0.817303 0.690197 0.587817 O\n0.183146 0.692659 0.083021 O\n0.816854 0.692659 0.083021 O\n0.500000 0.577336 0.910692 O\n0.000000 0.568930 0.797596 O\n0.500000 0.578161 0.410897 O\n0.000000 0.578413 0.294206 O\n0.500000 0.431125 0.703300 O\n0.000000 0.421493 0.589853 O\n0.500000 0.432029 0.202603 O\n0.000000 0.423350 0.091291 O\n0.317364 0.308424 0.912981 O\n0.682636 0.308424 0.912981 O\n0.685384 0.311197 0.411234 O\n0.314616 0.311197 0.411234 O\n0.000000 0.149593 0.752919 O\n0.500000 0.110016 0.678488 O\n0.000000 0.147823 0.258419 O\n0.000000 0.075116 0.971996 O\n0.500000 0.110113 0.178964 O\n0.000000 0.060251 0.475894 O\n",
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{
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"id": "mp-1203395",
"created_at": "2022-09-04T14:39:08.698566Z",
"structure_string": "U2 H24 C8 Se2 N4 O16\n1.0\n0.000000 7.189398 0.000000\n1.374295 0.000000 -8.786384\n-11.330488 -3.594699 0.000000\nU H C Se N O\n2 24 8 2 4 16\ndirect\n0.153825 0.339107 0.307650 U\n0.846175 0.660893 0.692350 U\n0.481875 0.255414 0.636438 H\n0.154563 0.255414 0.636438 H\n0.518125 0.744586 0.363562 H\n0.845437 0.744586 0.363562 H\n0.488365 0.052681 0.636105 H\n0.147740 0.052681 0.636105 H\n0.511635 0.947319 0.363895 H\n0.852260 0.947319 0.363895 H\n0.667984 0.177543 0.749222 H\n0.081238 0.177543 0.749222 H\n0.332016 0.822457 0.250778 H\n0.918762 0.822457 0.250778 H\n0.575742 0.064799 0.899876 H\n0.324135 0.064799 0.899876 H\n0.424258 0.935201 0.100124 H\n0.675865 0.935201 0.100124 H\n0.393057 0.942777 0.786115 H\n0.606943 0.057223 0.213885 H\n0.396560 0.418982 0.793120 H\n0.603440 0.581018 0.206880 H\n0.577607 0.335813 0.904827 H\n0.327221 0.335813 0.904827 H\n0.422393 0.664187 0.095173 H\n0.672779 0.664187 0.095173 H\n0.516101 0.164921 0.691765 C\n0.175664 0.164921 0.691765 C\n0.483899 0.835079 0.308235 C\n0.824336 0.835079 0.308235 C\n0.422359 0.052922 0.844718 C\n0.577641 0.947078 0.155282 C\n0.424573 0.329051 0.849146 C\n0.575427 0.670949 0.150854 C\n0.284059 0.636171 0.568119 Se\n0.715941 0.363829 0.431881 Se\n0.384666 0.177479 0.769332 N\n0.615334 0.822521 0.230668 N\n0.023087 0.207964 0.046174 N\n0.976913 0.792036 0.953826 N\n0.174865 0.149547 0.349731 O\n0.825135 0.850453 0.650269 O\n0.131959 0.527620 0.263919 O\n0.868041 0.472380 0.736081 O\n0.253124 0.444613 0.506249 O\n0.746876 0.555387 0.493751 O\n0.515537 0.644133 0.665971 O\n0.150433 0.644133 0.665971 O\n0.484463 0.355867 0.334029 O\n0.849567 0.355867 0.334029 O\n0.204540 0.235379 0.105884 O\n0.901344 0.235379 0.105884 O\n0.795460 0.764621 0.894116 O\n0.098656 0.764621 0.894116 O\n0.968974 0.158777 0.937947 O\n0.031026 0.841223 0.062053 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-U",
"density": 2.4738049087671055,
"density_atomic": 0.0782414167095161,
"volume": 715.7334613189463,
"volume_molar": 7.69687080482984,
"formula_full": "U2 H24 C8 Se2 N4 O16",
"formula_reduced": "UH12C4Se(NO4)2",
"formula_anonymous": "ABC2D4E8F12",
"energy": -351.00010541,
"energy_per_atom": -6.267859025178572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.62010541,
"band_gap": 2.2879,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0128198,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.641000Z",
"spacegroup": 12
}
]
}