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{
"id": "jvasp-46544",
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{
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{
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"structure_string": "Li2 N1\n1.0\n3.527419 -0.000000 0.000000\n-1.763709 3.054834 -0.000000\n-0.000000 0.000000 2.562145\nLi N\n2 1\ndirect\n0.333333 0.666665 0.000000 Li\n0.666667 0.333332 0.000000 Li\n0.000000 0.000000 0.000000 N\n",
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{
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"created_at": "2022-09-04T14:36:59.236303Z",
"updated_at": "2022-09-04T14:36:59.236324Z",
"structure_string": "Li2 Mn1 O2\n1.0\n1.590790 -2.755329 0.000000\n1.590790 2.755329 -0.000000\n0.000000 0.000000 5.247388\nLi Mn O\n2 1 2\ndirect\n0.666667 0.333333 0.368755 Li\n0.333333 0.666667 0.631246 Li\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.247970 O\n0.666667 0.333333 0.752030 O\n",
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{
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"updated_at": "2022-09-04T14:38:47.253028Z",
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{
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"structure_string": "H22 C30\n1.0\n5.671972 -0.083043 -0.036443\n-0.736786 7.193366 -0.728764\n0.059091 -0.066827 11.747460\nH C\n22 30\ndirect\n0.713888 0.753312 0.402885 H\n0.325165 0.009341 0.775926 H\n0.674834 0.990660 0.224075 H\n0.343280 0.129678 0.981990 H\n0.656719 0.870322 0.018011 H\n0.980196 0.695162 0.933413 H\n0.679846 0.352523 0.945331 H\n0.320153 0.647477 0.054669 H\n0.659286 0.229740 0.739780 H\n0.340712 0.770260 0.260221 H\n0.371264 0.771105 0.490422 H\n0.019803 0.304838 0.066587 H\n0.066248 0.579399 0.589146 H\n0.933751 0.420602 0.410854 H\n0.146922 0.492956 0.783735 H\n0.853077 0.507045 0.216266 H\n0.541469 0.596968 0.876688 H\n0.458530 0.403033 0.123312 H\n0.849849 0.785092 0.777166 H\n0.150149 0.214909 0.222834 H\n0.286111 0.246688 0.597115 H\n0.628735 0.228896 0.509579 H\n0.588339 0.267944 0.425311 C\n0.411659 0.732057 0.574690 C\n0.008691 0.888719 0.255925 C\n0.991308 0.111282 0.744075 C\n0.191199 0.793142 0.207102 C\n0.808799 0.206859 0.792899 C\n0.804783 0.845207 0.071270 C\n0.821015 0.276744 0.908298 C\n0.986189 0.748919 0.023546 C\n0.013810 0.251082 0.976455 C\n0.195216 0.154793 0.928731 C\n0.238262 0.624568 0.630625 C\n0.178984 0.723257 0.091703 C\n0.761736 0.375433 0.369375 C\n0.988932 0.046049 0.619600 C\n0.717554 0.423146 0.259927 C\n0.503495 0.635794 0.792100 C\n0.496504 0.364207 0.207901 C\n0.677393 0.742852 0.736260 C\n0.322606 0.257148 0.263741 C\n0.634246 0.795042 0.626794 C\n0.365753 0.204958 0.373207 C\n0.163349 0.134819 0.553710 C\n0.836650 0.865182 0.446290 C\n0.815174 0.913670 0.186970 C\n0.011066 0.953952 0.380401 C\n0.819585 0.905841 0.565268 C\n0.180414 0.094160 0.434732 C\n0.282444 0.576854 0.740074 C\n0.184824 0.086330 0.813030 C\n",
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{
"id": "jvasp-113243",
"created_at": "2022-09-04T14:38:47.596559Z",
"updated_at": "2022-09-04T14:38:47.596595Z",
"structure_string": "Li3 Mn1 V3 O8\n1.0\n4.986701 0.000049 2.862019\n-1.630576 4.849297 2.841023\n0.014949 0.046326 5.749153\nLi Mn V O\n3 1 3 8\ndirect\n0.501458 0.493743 0.502394 Li\n-0.003858 0.493756 0.502373 Li\n0.996197 0.493605 0.007605 Li\n0.503589 0.510799 -0.007177 Mn\n0.492803 -0.001037 0.493899 V\n0.013300 -0.001037 0.493901 V\n0.492835 0.998977 0.014334 V\n0.740326 0.220925 0.519350 O\n0.250089 0.750347 0.499822 O\n0.265754 0.257033 0.468492 O\n0.265817 0.257097 0.008689 O\n0.725495 0.257096 0.008689 O\n0.277678 0.756197 0.983092 O\n0.739230 0.756193 0.983096 O\n0.739276 0.756293 0.521448 O\n",
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"created_at": "2022-09-04T14:36:04.550253Z",
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{
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"structure_string": "Li4 Cr5 O10\n1.0\n5.017248 0.011690 0.004042\n-1.665702 5.617130 -0.045123\n-0.837315 -1.833885 6.207076\nLi Cr O\n4 5 10\ndirect\n0.597881 0.189524 0.190598 Li\n0.807705 0.616105 0.614715 Li\n0.192296 0.383895 0.385286 Li\n0.402121 0.810475 0.809402 Li\n0.800944 0.102889 0.608169 Cr\n0.393213 0.299243 0.803764 Cr\n0.606789 0.700756 0.196237 Cr\n0.000000 0.500000 0.000000 Cr\n0.199058 0.897110 0.391832 Cr\n0.506812 0.768608 0.488642 O\n0.313429 0.373321 0.095359 O\n0.906396 0.562488 0.292739 O\n0.093605 0.437511 0.707261 O\n0.691035 0.167559 0.890754 O\n0.493189 0.231391 0.511359 O\n0.894777 0.033848 0.320019 O\n0.105225 0.966151 0.679982 O\n0.686572 0.626678 0.904641 O\n0.308966 0.832440 0.109247 O\n",
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"structure_string": "Li4 Mn2 Cr3 Co3 O16\n1.0\n5.668435 -0.004395 0.005322\n2.804418 4.925991 0.003057\n0.027524 0.020142 9.214438\nLi Mn Cr Co O\n4 2 3 3 16\ndirect\n0.332180 0.332183 0.107943 Li\n0.006704 0.006832 0.004932 Li\n0.004622 0.004546 0.502502 Li\n0.665300 0.665329 0.601919 Li\n0.331980 0.331972 0.508379 Mn\n0.665133 0.665188 0.013149 Mn\n0.172445 0.654895 0.786312 Cr\n0.654815 0.172521 0.786310 Cr\n0.826549 0.826516 0.285890 Cr\n0.831000 0.341433 0.287124 Co\n0.171523 0.171596 0.786939 Co\n0.341467 0.830968 0.287125 Co\n0.834530 0.834613 0.902419 O\n0.334208 0.832976 0.901060 O\n0.663594 0.663563 0.396196 O\n0.960796 0.517432 0.156418 O\n0.517446 0.960801 0.156433 O\n0.167501 0.167469 0.399047 O\n0.477592 0.037984 0.656746 O\n0.480550 0.480626 0.655482 O\n0.668537 0.164711 0.401347 O\n0.001740 0.001697 0.193799 O\n0.001140 0.001223 0.692419 O\n0.332549 0.332622 0.900521 O\n0.520192 0.520161 0.162645 O\n0.164757 0.668489 0.401332 O\n0.037948 0.477650 0.656735 O\n0.832887 0.334306 0.901038 O\n",
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"formula_reduced": "Ni3(BO3)2",
"formula_anonymous": "A2B3C6",
"energy_above_hull": 2.778010306060606,
"spacegroup": 58
}
]
}