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{
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{
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"structure_string": "Mg8 B8 O20\n1.0\n3.122685 0.000000 0.000000\n0.000000 8.941855 -2.376924\n0.000000 0.011838 12.457528\nMg B O\n8 8 20\ndirect\n0.231391 0.147988 0.645130 Mg\n0.768607 0.852012 0.354870 Mg\n0.268608 0.147988 0.145130 Mg\n0.755250 0.397418 0.562664 Mg\n0.244748 0.602582 0.437336 Mg\n0.744748 0.397417 0.062664 Mg\n0.731391 0.852012 0.854870 Mg\n0.255251 0.602582 0.937336 Mg\n0.689183 0.857300 0.591347 B\n0.336513 0.667609 0.690294 B\n0.663485 0.332391 0.309707 B\n0.836512 0.332391 0.809707 B\n0.810815 0.857300 0.091347 B\n0.310816 0.142699 0.408653 B\n0.189184 0.142699 0.908654 B\n0.163486 0.667609 0.190294 B\n0.571879 0.796979 0.681460 O\n0.231455 0.677260 0.797844 O\n0.752577 0.445282 0.902136 O\n0.753238 0.759268 0.988983 O\n0.247422 0.554718 0.097864 O\n0.928119 0.796979 0.181460 O\n0.747421 0.445282 0.402136 O\n0.246761 0.240732 0.011017 O\n0.768218 0.006822 0.113020 O\n0.428120 0.203020 0.318541 O\n0.253238 0.240732 0.511017 O\n0.231781 0.993178 0.886981 O\n0.252577 0.554718 0.597864 O\n0.731780 0.006822 0.613020 O\n0.071879 0.203020 0.818541 O\n0.768543 0.322740 0.202156 O\n0.268219 0.993178 0.386981 O\n0.731454 0.322740 0.702156 O\n0.268544 0.677260 0.297844 O\n0.746760 0.759267 0.488983 O\n",
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{
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{
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"structure_string": "Zn3 As2 H16 O16\n1.0\n4.589908 -0.980596 -1.472747\n-2.960169 9.073259 -0.933250\n-1.292261 1.353176 9.405137\nZn As H O\n3 2 16 16\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.622666 0.377334 Zn\n0.000000 0.377334 0.622666 Zn\n0.749517 0.688696 0.688696 As\n0.250484 0.311304 0.311304 As\n0.399614 0.794960 -0.006640 H\n0.600386 0.006639 0.205039 H\n0.988339 0.490455 0.183208 H\n0.011662 0.816792 0.509545 H\n0.011662 0.509545 0.816792 H\n0.988339 0.183208 0.490455 H\n0.466074 0.891048 0.505277 H\n0.399614 -0.006639 0.794961 H\n0.466074 0.505277 0.891048 H\n0.533926 0.108953 0.494723 H\n0.678037 0.720769 0.079524 H\n0.321963 0.920475 0.279230 H\n0.533926 0.494723 0.108952 H\n0.600386 0.205039 0.006639 H\n0.678037 0.079525 0.720770 H\n0.321964 0.279231 0.920476 H\n0.228445 0.855787 0.424288 O\n0.020824 0.839477 0.839477 O\n0.979177 0.160523 0.160523 O\n0.309811 0.610450 0.610450 O\n0.690189 0.389550 0.389550 O\n0.784953 0.516692 0.743074 O\n0.215047 0.256926 0.483308 O\n0.215047 0.483308 0.256926 O\n0.784953 0.743074 0.516692 O\n0.360245 0.958994 0.185051 O\n0.639756 0.814949 0.041005 O\n0.639756 0.041006 0.814950 O\n0.360246 0.185051 0.958995 O\n0.228445 0.424289 0.855787 O\n0.771555 0.575712 0.144213 O\n0.771556 0.144213 0.575712 O\n",
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"structure_string": "Li4 Ni3 Bi1 O8\n1.0\n5.213493 -0.020475 2.952252\n1.711425 4.924626 2.952252\n-0.028912 -0.020475 5.991283\nLi Ni Bi O\n4 3 1 8\ndirect\n0.000000 0.500000 -0.000001 Li\n0.000000 -0.000000 0.500000 Li\n0.500000 -0.000000 0.000000 Li\n0.500001 0.499999 0.499999 Li\n0.000001 0.500000 0.499999 Ni\n0.500000 0.500000 -0.000000 Ni\n0.500000 -0.000001 0.500000 Ni\n0.000000 0.000000 0.000000 Bi\n0.252331 0.739065 0.252329 O\n0.252331 0.252329 0.739064 O\n0.739065 0.252329 0.252330 O\n0.735593 0.735591 0.735591 O\n0.264408 0.264407 0.264407 O\n0.260936 0.747669 0.747669 O\n0.747670 0.747669 0.260935 O\n0.747670 0.260934 0.747669 O\n",
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"structure_string": "Li2 Mn3 V1 O8\n1.0\n5.758471 -0.005239 -0.003705\n2.874698 4.989602 -0.003705\n2.874698 1.659708 4.705477\nLi Mn V O\n2 3 1 8\ndirect\n0.122941 0.122941 0.122942 Li\n0.877058 0.877058 0.877061 Li\n-0.000000 0.500000 0.500001 Mn\n0.500000 -0.000000 0.500001 Mn\n0.500000 0.499999 0.000001 Mn\n0.500000 0.499999 0.500001 V\n0.262445 0.262445 0.262446 O\n0.258021 0.258021 0.715996 O\n0.258021 0.715995 0.258022 O\n0.715995 0.258020 0.258022 O\n0.284005 0.741979 0.741981 O\n0.741979 0.284004 0.741981 O\n0.741979 0.741978 0.284006 O\n0.737554 0.737554 0.737557 O\n",
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"structure_string": "Li4 Co6 Sn2 O16\n1.0\n5.748433 0.000027 -0.000005\n-2.874193 4.978248 0.000010\n0.000009 -0.000015 9.459427\nLi Co Sn O\n4 6 2 16\ndirect\n0.333331 0.666679 0.893424 Li\n-0.000052 -0.000011 0.996026 Li\n0.000053 0.000042 0.496026 Li\n0.666670 0.333349 0.393424 Li\n0.830718 0.661416 0.715054 Co\n0.338616 0.169317 0.715054 Co\n0.830715 0.169323 0.715056 Co\n0.169286 0.338608 0.215055 Co\n0.169283 0.830698 0.215054 Co\n0.661385 0.830702 0.215054 Co\n0.333367 0.666688 0.493520 Sn\n0.666635 0.333323 0.993520 Sn\n0.311704 0.155864 0.104491 O\n0.844103 0.688246 0.104507 O\n0.666680 0.333354 0.612026 O\n0.515328 0.030653 0.830817 O\n0.515328 0.484705 0.830818 O\n0.688297 0.844160 0.604492 O\n0.484673 0.515325 0.330816 O\n0.030651 0.515341 0.330834 O\n0.155893 0.311772 0.604505 O\n0.000012 0.000010 0.807794 O\n-0.000012 -0.000003 0.307794 O\n0.333321 0.666673 0.112026 O\n0.969350 0.484691 0.830834 O\n0.155899 0.844142 0.604507 O\n0.484673 0.969377 0.330817 O\n0.844107 0.155878 0.104506 O\n",
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"volume_molar": 5.82314845598714,
"formula_full": "Li6 Cu2 F12",
"formula_reduced": "Li3CuF6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0852160847499999,
"spacegroup": 14
}
]
}