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{
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{
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{
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"structure_string": "H12 Pb1 C8 O4\n1.0\n3.973777 -0.075285 -0.191299\n-0.907342 4.236377 -0.083682\n-0.186372 0.042976 12.961316\nH Pb C O\n12 1 8 4\ndirect\n0.498668 0.236453 0.542486 H\n0.062634 0.143524 0.574849 H\n0.033088 0.161987 0.160957 H\n0.604612 0.093873 0.198632 H\n0.408442 0.717720 0.450868 H\n0.260902 0.194501 0.351189 H\n0.178744 0.684750 0.259778 H\n0.752395 0.617107 0.298290 H\n0.950532 0.667888 0.074594 H\n0.514580 0.575240 0.107022 H\n-0.020076 0.649448 0.488509 H\n0.834514 0.126741 0.389674 H\n0.006533 0.905760 0.824752 Pb\n0.385573 0.542420 0.657712 C\n0.279737 0.340263 0.559847 C\n0.183287 0.529374 0.467629 C\n0.057710 0.316138 0.371419 C\n0.955519 0.495403 0.278048 C\n0.829810 0.282148 0.181851 C\n0.733365 0.471265 0.089633 C\n0.627204 0.269076 0.991786 C\n0.234098 0.452420 0.741150 O\n0.615710 0.798404 0.655784 O\n0.778331 0.359028 0.908287 O\n0.397079 0.013107 -0.006219 O\n",
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{
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"structure_string": "H12 Pb1 C8 O4\n1.0\n3.973967 -0.064699 -0.191753\n-0.919159 4.233797 -0.089296\n-0.186036 0.059752 12.961570\nH Pb C O\n12 1 8 4\ndirect\n0.492284 0.231820 0.543036 H\n0.056319 0.139378 0.575433 H\n0.027195 0.157686 0.161534 H\n0.598678 0.089511 0.199154 H\n0.402528 0.713297 0.451408 H\n0.254662 0.190097 0.351757 H\n0.172713 0.680450 0.260357 H\n0.746294 0.612761 0.298806 H\n0.944668 0.663564 0.075152 H\n0.508643 0.570821 0.107498 H\n0.974049 0.645310 0.489054 H\n0.828275 0.122506 0.390229 H\n0.000634 0.901373 0.825279 Pb\n0.379820 0.538101 0.658254 C\n0.273583 0.335934 0.560404 C\n0.177276 0.525078 0.468179 C\n0.051553 0.311825 0.371979 C\n0.949460 0.491091 0.278597 C\n0.823868 0.277817 0.182393 C\n0.727498 0.466894 0.090156 C\n0.621571 0.264680 0.992306 C\n0.228780 0.448111 0.741760 O\n0.609942 0.794077 0.656258 O\n0.772936 0.354628 0.908852 O\n0.391425 0.008706 -0.005742 O\n",
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{
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"structure_string": "Ti1 B4 Mo1\n1.0\n3.047702 -0.000000 0.000000\n-1.523851 2.639388 0.000000\n0.000000 -0.000000 6.480542\nTi B Mo\n1 4 1\ndirect\n0.000000 0.000000 0.500000 Ti\n0.666666 0.333334 0.743749 B\n0.666666 0.333334 0.256251 B\n0.333334 0.666667 0.743749 B\n0.333334 0.666667 0.256251 B\n0.000000 0.000000 0.000000 Mo\n",
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"structure_string": "Zn1 H8 C6 O4\n1.0\n3.956991 -0.042765 -0.233880\n-1.868331 4.535635 -0.268097\n-0.126911 0.024906 9.244768\nZn H C O\n1 8 6 4\ndirect\n0.431675 0.214595 0.785033 Zn\n0.657164 0.542204 0.469729 H\n0.268694 0.567133 0.542323 H\n0.691060 0.986197 0.321003 H\n0.411299 0.462281 0.211251 H\n0.410093 0.925273 0.076652 H\n0.929092 0.781505 0.094758 H\n0.267068 0.954462 0.380920 H\n0.978202 0.428006 0.262595 H\n0.106432 0.502328 0.962513 C\n0.170184 0.724082 0.090743 C\n0.239910 0.588748 0.231859 C\n0.765891 0.930309 0.610479 C\n0.524059 0.695394 0.494133 C\n0.434046 0.826723 0.356539 C\n0.816433 0.262653 0.950512 O\n0.002082 0.872460 0.691125 O\n0.729405 0.178363 0.623018 O\n0.360640 0.556791 0.876902 O\n",
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"structure_string": "Ca4 B12 H12 O28\n1.0\n8.199771 0.000000 -1.236772\n0.000000 8.177493 0.000000\n-0.017415 0.000000 7.260386\nCa B H O\n4 12 12 28\ndirect\n0.388577 0.293375 0.076107 Ca\n0.111423 0.793375 0.923894 Ca\n0.611423 0.706625 0.923894 Ca\n0.888577 0.206625 0.076107 Ca\n0.213377 0.190594 0.482769 B\n0.286623 0.690594 0.517231 B\n0.786623 0.809405 0.517232 B\n0.713377 0.309405 0.482769 B\n0.109702 0.148088 0.778793 B\n0.390298 0.648088 0.221208 B\n0.609702 0.351911 0.778793 B\n0.667152 0.038953 0.310458 B\n0.832847 0.538953 0.689543 B\n0.332847 0.961047 0.689543 B\n0.167152 0.461047 0.310458 B\n0.890298 0.851911 0.221208 B\n0.875018 0.048302 0.686078 H\n0.922152 0.612847 0.135521 H\n0.422152 0.887153 0.135521 H\n0.077848 0.387153 0.864480 H\n0.624981 0.548302 0.313923 H\n0.577847 0.112847 0.864480 H\n0.375018 0.451698 0.686078 H\n0.427797 0.045124 0.353359 H\n0.072202 0.545124 0.646642 H\n0.572202 0.954875 0.646642 H\n0.927797 0.454876 0.353359 H\n0.124981 0.951697 0.313923 H\n0.490089 0.052485 0.244669 O\n0.459096 0.454255 0.797037 O\n0.040904 0.954255 0.202964 O\n0.540904 0.545745 0.202964 O\n0.959096 0.045745 0.797037 O\n0.899624 0.777100 0.404051 O\n0.009910 0.552485 0.755331 O\n0.399624 0.722899 0.404051 O\n0.100375 0.222899 0.595949 O\n0.804350 0.451675 0.507557 O\n0.695649 0.951675 0.492444 O\n0.600375 0.277101 0.595950 O\n0.509910 0.947515 0.755331 O\n0.762239 0.708237 0.662311 O\n0.737760 0.208237 0.337690 O\n0.262239 0.791762 0.662311 O\n0.237760 0.291763 0.337689 O\n0.254155 0.044840 0.830481 O\n0.245844 0.544840 0.169520 O\n0.745844 0.955159 0.169520 O\n0.754155 0.455159 0.830481 O\n0.616199 0.221664 0.922517 O\n0.883800 0.721663 0.077484 O\n0.383800 0.778336 0.077483 O\n0.116199 0.278336 0.922517 O\n0.195649 0.548324 0.492444 O\n0.990089 0.447515 0.244669 O\n0.304350 0.048324 0.507557 O\n",
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"id": "jvasp-119356",
"created_at": "2022-09-04T14:38:31.294292Z",
"updated_at": "2022-09-04T14:38:31.294318Z",
"structure_string": "Li4 Al1 Cr3 O8\n1.0\n5.033085 0.002348 -0.000043\n1.675920 4.754802 -2.905766\n0.000059 -0.000040 5.811508\nLi Al Cr O\n4 1 3 8\ndirect\n0.000002 -0.000002 0.000004 Li\n-0.000003 0.000002 0.500006 Li\n0.503922 -0.001151 0.249389 Li\n0.496075 0.001152 0.750542 Li\n0.000001 0.499999 0.500005 Al\n0.499999 0.500000 0.251838 Cr\n0.000001 0.500000 0.000011 Cr\n0.499999 0.500000 0.748167 Cr\n0.752141 0.277179 0.388592 O\n0.247858 0.722820 0.611413 O\n0.259058 0.725277 0.112639 O\n0.740942 0.274723 0.887361 O\n0.235759 0.277594 0.630809 O\n0.235760 0.277592 0.146798 O\n0.764241 0.722407 0.853217 O\n0.764239 0.722407 0.369207 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Al",
"Cr",
"O"
],
"chemical_system": "Al-Cr-Li-O",
"density": 4.045006567928168,
"density_atomic": 0.11506352823501255,
"volume": 139.05361886105783,
"volume_molar": 5.233752912304257,
"formula_full": "Li4 Al1 Cr3 O8",
"formula_reduced": "Li4AlCr3O8",
"formula_anonymous": "AB3C4D8",
"energy_above_hull": 2.8203433125000004,
"spacegroup": 12
}
]
}