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{
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{
"id": "mp-1071453",
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"structure_string": "Nd4 Bi2\n1.0\n-2.323323 2.323323 9.110545\n2.323323 -2.323323 9.110545\n2.323323 2.323323 -9.110545\nNd Bi\n4 2\ndirect\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.820800 0.820800 0.000000 Nd\n0.179200 0.179200 0.000000 Nd\n0.639024 0.639024 0.000000 Bi\n0.360976 0.360976 0.000000 Bi\n",
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{
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"created_at": "2022-09-04T14:42:43.132466Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.961886 0.000000 0.000000\n1.458782 6.357591 0.000000\n0.636396 0.374904 15.455456\nLi Mn Co O\n9 2 5 16\ndirect\n0.936108 0.124895 0.811739 Li\n0.186058 0.625210 0.561329 Li\n0.443441 0.126398 0.314442 Li\n0.559082 0.875601 0.686876 Li\n0.803207 0.383481 0.437824 Li\n0.070663 0.860347 0.189002 Li\n0.701310 0.621428 0.069676 Li\n0.303699 0.379079 0.933674 Li\n0.731990 0.510558 0.246578 Li\n0.005074 0.998912 0.000598 Mn\n0.376900 0.259082 0.129842 Mn\n0.245008 0.493763 0.749171 Co\n0.503768 0.999631 0.498450 Co\n0.877748 0.242753 0.625064 Co\n0.125871 0.742252 0.370281 Co\n0.627275 0.751924 0.872959 Co\n0.438954 0.058975 0.911418 O\n0.707397 0.545875 0.659796 O\n0.986895 0.038859 0.407023 O\n0.081970 0.803305 0.786665 O\n0.361235 0.293644 0.532922 O\n0.559153 0.812239 0.289471 O\n0.226426 0.541207 0.152889 O\n0.873232 0.296793 0.042057 O\n0.390348 0.192922 0.713862 O\n0.681451 0.707597 0.465910 O\n0.891830 0.196101 0.208482 O\n0.026308 0.949241 0.590688 O\n0.263179 0.471874 0.350405 O\n0.563838 0.952762 0.091468 O\n0.167873 0.697873 0.961539 O\n0.782713 0.445420 0.837897 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-530658",
"created_at": "2022-09-04T14:42:28.052008Z",
"structure_string": "Ta24 Cu13 O72\n1.0\n7.595537 0.000000 0.000000\n0.000000 10.752903 0.000000\n0.000000 5.287284 16.124243\nTa Cu O\n24 13 72\ndirect\n0.251494 0.083818 0.330885 Ta\n0.254018 0.415951 0.667078 Ta\n0.255210 0.749693 0.999462 Ta\n0.254945 0.416032 0.165610 Ta\n0.254366 0.916526 0.166457 Ta\n0.251442 0.747030 0.499417 Ta\n0.251442 0.252970 0.500583 Ta\n0.254366 0.083474 0.833543 Ta\n0.254945 0.583968 0.834390 Ta\n0.255210 0.250307 0.000538 Ta\n0.254018 0.584049 0.332922 Ta\n0.251494 0.916182 0.669115 Ta\n0.748506 0.083818 0.330885 Ta\n0.745982 0.415951 0.667078 Ta\n0.744790 0.749693 0.999462 Ta\n0.745055 0.416032 0.165610 Ta\n0.745634 0.916526 0.166457 Ta\n0.748558 0.747030 0.499417 Ta\n0.745634 0.083474 0.833543 Ta\n0.748558 0.252970 0.500583 Ta\n0.745055 0.583968 0.834390 Ta\n0.744790 0.250307 0.000538 Ta\n0.745982 0.584049 0.332922 Ta\n0.748506 0.916182 0.669115 Ta\n0.000000 0.167595 0.165431 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.665925 0.166742 Cu\n0.000000 0.832405 0.834569 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.334075 0.833258 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.334103 0.333108 Cu\n0.500000 0.665897 0.666892 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.833419 0.333085 Cu\n0.000000 0.166581 0.666915 Cu\n0.000000 0.222124 0.041707 O\n0.000000 0.350125 0.171830 O\n0.000000 0.685989 0.505466 O\n0.000000 0.887974 0.708491 O\n0.000000 0.016526 0.836883 O\n0.000000 0.777876 0.958293 O\n0.182227 0.540111 0.230226 O\n0.181979 0.792484 0.104222 O\n0.182493 0.874899 0.562665 O\n0.182493 0.125101 0.437335 O\n0.181979 0.207516 0.895778 O\n0.182227 0.459889 0.769774 O\n0.186857 0.562443 0.062883 O\n0.187010 0.770482 0.270933 O\n0.186346 0.896151 0.396151 O\n0.186346 0.103849 0.603849 O\n0.187010 0.229518 0.729067 O\n0.186857 0.437557 0.937117 O\n0.299406 0.304397 0.097644 O\n0.301391 0.639130 0.431307 O\n0.301811 0.971690 0.763413 O\n0.301811 0.028310 0.236587 O\n0.301391 0.360870 0.568693 O\n0.299406 0.695603 0.902356 O\n0.305762 0.060387 0.060645 O\n0.307820 0.271238 0.272994 O\n0.307518 0.393580 0.394859 O\n0.307518 0.606420 0.605141 O\n0.307820 0.728762 0.727006 O\n0.305762 0.939613 0.939355 O\n0.500000 0.728913 0.033532 O\n0.500000 0.604368 0.301234 O\n0.500000 0.058105 0.375610 O\n0.500000 0.467334 0.164208 O\n0.500000 0.866237 0.170447 O\n0.500000 0.814784 0.497455 O\n0.500000 0.185216 0.502545 O\n0.500000 0.941895 0.624390 O\n0.500000 0.395632 0.698766 O\n0.500000 0.133763 0.829553 O\n0.500000 0.271087 0.966468 O\n0.500000 0.532666 0.835792 O\n0.694238 0.060387 0.060645 O\n0.692180 0.271238 0.272994 O\n0.692482 0.393580 0.394859 O\n0.692482 0.606420 0.605141 O\n0.692180 0.728762 0.727006 O\n0.694238 0.939613 0.939355 O\n0.700594 0.304397 0.097644 O\n0.698609 0.639130 0.431307 O\n0.698189 0.028310 0.236587 O\n0.698189 0.971690 0.763413 O\n0.698609 0.360870 0.568693 O\n0.700594 0.695603 0.902356 O\n0.813143 0.562443 0.062883 O\n0.812990 0.770482 0.270933 O\n0.813654 0.896151 0.396151 O\n0.813654 0.103849 0.603849 O\n0.812990 0.229518 0.729067 O\n0.813143 0.437557 0.937117 O\n0.817773 0.540111 0.230226 O\n0.818021 0.792484 0.104222 O\n0.817507 0.874899 0.562665 O\n0.818021 0.207516 0.895778 O\n0.817507 0.125101 0.437335 O\n0.817773 0.459889 0.769774 O\n0.000000 0.555509 0.376579 O\n0.000000 0.983474 0.163117 O\n0.000000 0.112026 0.291509 O\n0.000000 0.314011 0.494534 O\n0.000000 0.444491 0.623421 O\n0.000000 0.649875 0.828170 O\n",
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"formula_full": "Ta24 Cu13 O72",
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"energy": -994.50811239,
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{
"id": "mp-745067",
"created_at": "2022-09-04T14:42:44.511875Z",
"structure_string": "Ca2 H16 Br4 O24\n1.0\n5.694374 0.000000 0.000000\n-1.763134 9.541392 0.000000\n-1.790738 -4.766500 13.614596\nCa H Br O\n2 16 4 24\ndirect\n0.258879 0.944372 0.189163 Ca\n0.741121 0.055628 0.810837 Ca\n0.456142 0.762974 0.799790 H\n0.543858 0.237026 0.200210 H\n0.274226 0.600950 0.154775 H\n0.725774 0.399050 0.845225 H\n0.933504 0.534819 0.268047 H\n0.066496 0.465181 0.731953 H\n0.655785 0.267756 0.549839 H\n0.344215 0.732244 0.450161 H\n0.158622 0.575375 0.401669 H\n0.841378 0.424625 0.598331 H\n0.587094 0.273102 0.954626 H\n0.412906 0.726898 0.045374 H\n0.666607 0.444249 0.753435 H\n0.333393 0.555751 0.246565 H\n0.658643 0.795997 0.119757 H\n0.341357 0.204003 0.880243 H\n0.770980 0.826901 0.967700 Br\n0.229020 0.173099 0.032300 Br\n0.366829 0.445113 0.622960 Br\n0.633171 0.554887 0.377040 Br\n0.384462 0.911596 0.343612 O\n0.615538 0.088404 0.656388 O\n0.311178 0.061238 0.534825 O\n0.688822 0.938762 0.465175 O\n0.040585 0.113543 0.320538 O\n0.959415 0.886457 0.679462 O\n0.534195 0.233856 0.882971 O\n0.465805 0.766144 0.117029 O\n0.894051 0.827984 0.096572 O\n0.105949 0.172016 0.903428 O\n0.803951 0.435275 0.797707 O\n0.196049 0.564725 0.202293 O\n0.086729 0.480016 0.982660 O\n0.913271 0.519984 0.017340 O\n0.605521 0.839858 0.826009 O\n0.394479 0.160142 0.173991 O\n0.683610 0.370598 0.550251 O\n0.316390 0.629402 0.449749 O\n0.375834 0.032924 0.614499 O\n0.624166 0.967076 0.385501 O\n0.075140 0.237498 0.383156 O\n0.924860 0.762502 0.616844 O\n0.099819 0.509731 0.680653 O\n0.900181 0.490269 0.319347 O\n",
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{
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"structure_string": "Cu8 C12 N4 Cl20\n1.0\n9.677972 0.000000 0.000000\n0.000000 5.989419 0.000000\n0.000000 4.068996 19.923462\nCu C N Cl\n8 12 4 20\ndirect\n0.888064 0.820192 0.975007 Cu\n0.388064 0.179808 0.524993 Cu\n0.111936 0.179808 0.024993 Cu\n0.611936 0.820192 0.475007 Cu\n0.703448 0.424686 0.927926 Cu\n0.203448 0.575314 0.572074 Cu\n0.296552 0.575314 0.072074 Cu\n0.796552 0.424686 0.427926 Cu\n0.907010 0.844025 0.704908 C\n0.407010 0.155975 0.795092 C\n0.092990 0.155975 0.295092 C\n0.592990 0.844025 0.204908 C\n0.069021 0.399467 0.625681 C\n0.569021 0.600533 0.874319 C\n0.930979 0.600533 0.374319 C\n0.430979 0.399467 0.125681 C\n0.992831 0.018358 0.687052 C\n0.492831 0.981642 0.812948 C\n0.007169 0.981642 0.312948 C\n0.507169 0.018358 0.187052 C\n0.018619 0.228283 0.655361 N\n0.518619 0.771717 0.844639 N\n0.981381 0.771717 0.344639 N\n0.481381 0.228283 0.155361 N\n0.870936 0.672531 0.877771 Cl\n0.370936 0.327469 0.622229 Cl\n0.129064 0.327469 0.122229 Cl\n0.629064 0.672531 0.377771 Cl\n0.780239 0.496915 0.030019 Cl\n0.280239 0.503085 0.469981 Cl\n0.219761 0.503085 0.969981 Cl\n0.719761 0.496915 0.530019 Cl\n0.620642 0.178144 0.769793 Cl\n0.120642 0.821856 0.730207 Cl\n0.379358 0.821856 0.230207 Cl\n0.879358 0.178144 0.269793 Cl\n0.671238 0.053962 0.957665 Cl\n0.171238 0.946038 0.542335 Cl\n0.328762 0.946038 0.042335 Cl\n0.828762 0.053962 0.457665 Cl\n0.044183 0.086983 0.924893 Cl\n0.544183 0.913017 0.575107 Cl\n0.955817 0.913017 0.075107 Cl\n0.455817 0.086983 0.424893 Cl\n",
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{
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"structure_string": "Na24 Co4 O16\n1.0\n7.479442 0.000019 5.475464\n0.000013 7.479431 5.475477\n-0.000022 -7.479427 5.475464\nNa Co O\n24 4 16\ndirect\n0.250022 0.330656 0.080647 Na\n0.250022 0.830656 0.580647 Na\n0.250010 0.080660 0.830659 Na\n0.250010 0.580660 0.330659 Na\n0.750000 0.169343 0.419334 Na\n0.750000 0.669343 0.919334 Na\n0.750004 0.419342 0.669335 Na\n0.750004 0.919342 0.169335 Na\n0.037253 0.625003 0.087744 Na\n0.037253 0.125003 0.587744 Na\n0.037259 0.837752 0.874990 Na\n0.037259 0.337752 0.374990 Na\n0.462762 0.412246 0.874991 Na\n0.462762 0.912246 0.374991 Na\n0.462778 0.624998 0.662221 Na\n0.462778 0.124998 0.162221 Na\n0.537253 0.874995 0.837747 Na\n0.537253 0.374995 0.337747 Na\n0.537247 0.087753 0.624994 Na\n0.537247 0.587753 0.124994 Na\n0.962759 0.662249 0.624993 Na\n0.962759 0.162249 0.124993 Na\n0.962754 0.875004 0.412246 Na\n0.962754 0.375004 0.912246 Na\n0.250000 0.875000 0.124997 Co\n0.750023 0.624996 0.374982 Co\n0.250000 0.375000 0.624997 Co\n0.750023 0.124996 0.874982 Co\n0.994751 0.092467 0.842456 O\n0.994751 0.592467 0.342456 O\n0.250009 0.587204 0.592452 O\n0.250009 0.087204 0.092452 O\n0.250002 0.342460 0.837201 O\n0.250002 0.842460 0.337201 O\n0.505275 0.337206 0.087197 O\n0.505275 0.837206 0.587197 O\n0.494750 0.162794 0.412788 O\n0.494750 0.662794 0.912788 O\n0.750009 0.912793 0.907520 O\n0.750009 0.412793 0.407520 O\n0.750003 0.157536 0.662787 O\n0.750003 0.657536 0.162787 O\n0.005257 0.407544 0.657537 O\n0.005257 0.907544 0.157537 O\n",
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},
{
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"structure_string": "Tl1 Cd1 N3 O6\n1.0\n6.010070 0.000000 0.000000\n0.000000 6.010070 0.000000\n0.000000 0.000000 6.010070\nTl Cd N O\n1 1 3 6\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.706145 O\n0.000000 0.706145 0.500000 O\n0.000000 0.293855 0.500000 O\n0.500000 0.000000 0.293855 O\n0.293855 0.500000 0.000000 O\n0.706145 0.500000 0.000000 O\n",
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