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{
"id": "mp-752828",
"created_at": "2022-09-04T14:41:24.943585Z",
"structure_string": "Li8 Si8 Ni4 O24\n1.0\n0.000149 3.586669 3.610042\n-9.896369 3.586278 -0.001675\n0.000874 -7.172258 7.221245\nLi Si Ni O\n8 8 4 24\ndirect\n0.538980 0.837362 0.451900 Li\n0.538432 0.836632 0.952087 Li\n0.125046 0.665132 0.408962 Li\n0.124165 0.664572 0.908958 Li\n0.818035 0.336540 0.062584 Li\n0.817457 0.337424 0.561976 Li\n0.904199 0.164937 0.269404 Li\n0.904191 0.164555 0.769297 Li\n0.174806 0.835637 0.196654 Si\n0.175817 0.835884 0.696935 Si\n0.759910 0.665303 0.153981 Si\n0.760602 0.666360 0.654587 Si\n0.308343 0.336214 0.380206 Si\n0.308717 0.335616 0.880736 Si\n0.393822 0.165677 0.088106 Si\n0.393356 0.166461 0.587809 Si\n0.727412 0.500102 0.863613 Ni\n0.977528 0.000902 0.989005 Ni\n0.727686 0.501417 0.363998 Ni\n0.978014 0.001123 0.488863 Ni\n0.046055 0.983959 0.294495 O\n0.044812 0.983962 0.794676 O\n0.779593 0.517042 0.177774 O\n0.777338 0.518301 0.678189 O\n0.356136 0.484208 0.388858 O\n0.355190 0.484048 0.889947 O\n0.589132 0.017366 0.023150 O\n0.589104 0.018429 0.522323 O\n0.182067 0.830579 0.034865 O\n0.183511 0.830943 0.535189 O\n0.761735 0.670126 0.994636 O\n0.763500 0.671649 0.495426 O\n0.989603 0.331297 0.381312 O\n0.990666 0.329950 0.881947 O\n0.070202 0.170982 0.091911 O\n0.069691 0.171378 0.591416 O\n0.012840 0.724195 0.228805 O\n0.015370 0.723832 0.728970 O\n0.486625 0.776747 0.242053 O\n0.488002 0.778381 0.742494 O\n0.484602 0.223833 0.244190 O\n0.484477 0.224165 0.743926 O\n0.456649 0.278728 0.507685 O\n0.458402 0.277370 0.007498 O\n",
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{
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"structure_string": "Yb4 Mg2 Ti2 O12\n1.0\n5.651579 0.000000 0.000000\n0.000000 5.354306 0.000000\n0.000000 5.165280 7.622735\nYb Mg Ti O\n4 2 2 12\ndirect\n0.064942 0.723334 0.755158 Yb\n0.935058 0.276666 0.244842 Yb\n0.564942 0.276666 0.744842 Yb\n0.435058 0.723334 0.255158 Yb\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.466823 0.856612 0.745046 O\n0.533177 0.143388 0.254954 O\n0.966823 0.143388 0.754954 O\n0.033177 0.856612 0.245046 O\n0.783254 0.749852 0.556532 O\n0.216746 0.250148 0.443468 O\n0.283254 0.250148 0.943468 O\n0.716746 0.749852 0.056532 O\n0.301550 0.660300 0.547170 O\n0.698450 0.339700 0.452830 O\n0.801550 0.339700 0.952830 O\n0.198450 0.660300 0.047170 O\n",
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{
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"structure_string": "Li6 Cr6 Fe3 O18\n1.0\n6.023471 -2.807976 0.026821\n-3.467799 -5.667010 -0.027444\n-3.491764 -1.046953 -7.582281\nLi Cr Fe O\n6 6 3 18\ndirect\n0.332415 0.327485 0.502640 Li\n0.334252 0.005848 0.830693 Li\n0.668681 0.666563 0.501126 Li\n0.997986 0.666770 0.832208 Li\n0.663169 0.998574 0.165145 Li\n0.003498 0.334760 0.168188 Li\n0.665614 0.660984 0.998106 Cr\n0.667353 0.333746 0.332159 Cr\n0.669199 0.000565 0.665598 Cr\n0.999314 0.999588 0.001174 Cr\n0.001053 0.672349 0.335227 Cr\n0.997468 0.332768 0.667736 Cr\n0.333333 0.666667 0.666667 Fe\n0.334279 0.334074 0.998896 Fe\n0.332387 0.999259 0.334438 Fe\n0.019250 0.991449 0.242591 O\n0.009821 0.646154 0.582776 O\n0.026869 0.321307 0.918180 O\n0.354683 0.996997 0.575423 O\n0.343681 0.640773 0.913774 O\n0.678880 0.975928 0.914278 O\n0.322986 0.692560 0.419559 O\n0.311983 0.336336 0.757911 O\n0.656846 0.687179 0.750557 O\n0.344507 0.305519 0.247690 O\n0.687992 0.652320 0.246194 O\n0.680256 0.319488 0.572562 O\n0.322160 0.027814 0.085643 O\n0.647416 0.341885 0.090742 O\n0.639798 0.012026 0.415154 O\n0.978675 0.681014 0.087139 O\n0.987786 0.357406 0.419056 O\n0.986410 0.013845 0.760771 O\n",
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{
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"structure_string": "Li9 Mn7 O16\n1.0\n3.007731 0.000000 0.000000\n-0.352199 10.162708 0.000000\n-0.619693 -3.024948 9.702610\nLi Mn O\n9 7 16\ndirect\n0.006055 0.745578 0.497451 Li\n0.511188 0.241738 0.240774 Li\n0.010272 0.758103 0.992042 Li\n0.497049 0.752070 0.251432 Li\n0.989728 0.241897 0.007958 Li\n0.488812 0.758262 0.759226 Li\n0.502951 0.247930 0.748568 Li\n0.993945 0.254422 0.502549 Li\n0.500000 0.000000 0.000000 Li\n0.997094 0.998455 0.758183 Mn\n0.002906 0.001545 0.241817 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.001176 0.499688 0.250018 Mn\n0.998824 0.500312 0.749982 Mn\n0.500000 0.000000 0.500000 Mn\n0.468434 0.894062 0.637022 O\n0.034299 0.384092 0.373383 O\n0.473519 0.892472 0.143596 O\n0.029007 0.886499 0.377005 O\n0.533868 0.381547 0.121587 O\n0.006845 0.881629 0.863656 O\n0.035765 0.382792 0.871828 O\n0.533002 0.380639 0.621298 O\n0.466998 0.619361 0.378702 O\n0.993155 0.118371 0.136344 O\n0.466132 0.618453 0.878413 O\n0.964235 0.617208 0.128172 O\n0.526481 0.107528 0.856404 O\n0.965701 0.615908 0.626617 O\n0.970993 0.113501 0.622995 O\n0.531566 0.105938 0.362978 O\n",
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{
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{
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{
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{
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{
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},
{
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"created_at": "2022-09-04T14:41:24.937633Z",
"structure_string": "Ca8 Ti2 Mn6 O21\n1.0\n7.879773 0.000000 -0.013703\n0.000000 7.790669 0.000000\n-0.013939 0.000000 7.778939\nCa Ti Mn O\n8 2 6 21\ndirect\n0.218291 0.275128 0.255381 Ca\n0.265425 0.274657 0.695511 Ca\n0.218291 0.724872 0.255381 Ca\n0.265425 0.725343 0.695511 Ca\n0.741794 0.266114 0.254653 Ca\n0.745237 0.234976 0.701882 Ca\n0.741794 0.733886 0.254653 Ca\n0.745237 0.765024 0.701882 Ca\n0.022451 0.000000 0.996892 Ti\n0.489189 0.000000 0.996579 Ti\n0.007117 0.000000 0.506827 Mn\n0.987558 0.500000 0.014787 Mn\n0.995968 0.500000 0.508451 Mn\n0.509144 0.000000 0.464171 Mn\n0.489225 0.500000 0.990933 Mn\n0.503071 0.500000 0.494422 Mn\n0.959565 0.000000 0.774513 O\n0.996933 0.500000 0.264357 O\n0.016472 0.500000 0.763699 O\n0.620241 0.000000 0.189108 O\n0.554010 0.000000 0.764815 O\n0.477277 0.500000 0.741697 O\n0.250830 0.000000 0.037285 O\n0.254788 0.000000 0.478696 O\n0.247084 0.500000 0.047507 O\n0.261035 0.500000 0.476995 O\n0.763290 0.000000 0.488831 O\n0.729330 0.500000 0.046722 O\n0.740958 0.500000 0.495820 O\n0.967175 0.203645 0.090289 O\n0.011788 0.247677 0.511585 O\n0.967175 0.796355 0.090289 O\n0.011788 0.752323 0.511585 O\n0.486717 0.253497 0.004194 O\n0.500805 0.253411 0.464951 O\n0.486717 0.746502 0.004194 O\n0.500805 0.746589 0.464951 O\n",
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"elements": [
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],
"chemical_system": "Ca-Mn-O-Ti",
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"formula_full": "Ca8 Ti2 Mn6 O21",
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},
{
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"structure_string": "Na2 Fe1 Cu1 C6 N6\n1.0\n0.000000 5.123497 5.123497\n5.123497 0.000000 5.123497\n5.123497 5.123497 0.000000\nNa Fe Cu C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Cu\n0.182268 0.182268 0.817732 C\n0.817732 0.817732 0.182268 C\n0.817732 0.182268 0.817732 C\n0.182268 0.817732 0.817732 C\n0.182268 0.817732 0.182268 C\n0.817732 0.182268 0.182268 C\n0.297430 0.702570 0.702570 N\n0.702570 0.297430 0.702570 N\n0.702570 0.702570 0.297430 N\n0.297430 0.297430 0.702570 N\n0.297430 0.702570 0.297430 N\n0.702570 0.297430 0.297430 N\n",
"nsites": 16,
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"elements": [
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"Fe",
"Cu",
"C",
"N"
],
"chemical_system": "C-Cu-Fe-N-Na",
"density": 1.9845715676067528,
"density_atomic": 0.0594826801048257,
"volume": 268.98586230148624,
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"formula_full": "Na2 Fe1 Cu1 C6 N6",
"formula_reduced": "Na2FeCu(CN)6",
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"updated_at": "2021-11-28T01:35:13.451000Z",
"spacegroup": 225
}
]
}