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{
"id": "mp-19303",
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"structure_string": "Cr4 Ni2 O8\n1.0\n-1.676448 4.911955 -2.957693\n5.159826 -0.069431 3.088553\n5.191663 -0.014153 -2.949421\nCr Ni O\n4 2 8\ndirect\n0.500252 0.999250 0.000583 Cr\n0.000858 0.500673 0.499236 Cr\n0.999906 0.498895 0.000088 Cr\n0.999817 0.000659 0.999934 Cr\n0.629099 0.749088 0.625844 Ni\n0.373298 0.248852 0.379188 Ni\n0.758526 0.470495 0.763148 O\n0.761548 0.027665 0.755721 O\n0.761053 0.025239 0.217258 O\n0.241797 0.524765 0.236101 O\n0.782983 0.526674 0.234972 O\n0.238332 0.978475 0.239424 O\n0.218198 0.478184 0.760054 O\n0.234333 0.971088 0.788449 O\n",
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{
"id": "mp-1199261",
"created_at": "2022-09-04T14:42:58.879051Z",
"structure_string": "K8 Si8 O24\n1.0\n11.007972 0.000000 0.000000\n0.000000 7.838720 0.000000\n0.000000 6.852728 7.781422\nK Si O\n8 8 24\ndirect\n0.251132 0.001748 0.985228 K\n0.248868 0.001748 0.485228 K\n0.748868 0.998252 0.014772 K\n0.751132 0.998252 0.514772 K\n0.476223 0.500992 0.820921 K\n0.023777 0.500992 0.320921 K\n0.523777 0.499008 0.179079 K\n0.976223 0.499008 0.679079 K\n0.313320 0.501223 0.491843 Si\n0.186680 0.501223 0.991843 Si\n0.686680 0.498777 0.508157 Si\n0.813320 0.498777 0.008157 Si\n0.499863 0.893658 0.303644 Si\n0.000137 0.893658 0.803644 Si\n0.500137 0.106342 0.696356 Si\n0.999863 0.106342 0.196356 Si\n0.173816 0.494306 0.544093 O\n0.326184 0.494306 0.044093 O\n0.826184 0.505694 0.455907 O\n0.673816 0.505694 0.955907 O\n0.386353 0.727417 0.434891 O\n0.113647 0.727417 0.934891 O\n0.613647 0.272583 0.565109 O\n0.886353 0.272583 0.065109 O\n0.390921 0.281340 0.658324 O\n0.109079 0.281340 0.158324 O\n0.609079 0.718660 0.341676 O\n0.890921 0.718660 0.841676 O\n0.291376 0.498762 0.338522 O\n0.208624 0.498762 0.838522 O\n0.708624 0.501238 0.661478 O\n0.791376 0.501238 0.161478 O\n0.463633 0.062272 0.102535 O\n0.036367 0.062272 0.602535 O\n0.536367 0.937728 0.897465 O\n0.963633 0.937728 0.397465 O\n0.538813 0.059723 0.337689 O\n0.961187 0.059723 0.837689 O\n0.461187 0.940277 0.662311 O\n0.038813 0.940277 0.162311 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "K8 Si8 O24",
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"spacegroup": 14
},
{
"id": "mp-1008911",
"created_at": "2022-09-04T14:42:59.048824Z",
"structure_string": "Li1 Mn1 As1\n1.0\n0.000000 3.007618 3.007618\n3.007618 0.000000 3.007618\n3.007618 3.007618 0.000000\nLi Mn As\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 As\n",
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"density": 4.1748340878280805,
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"volume": 54.412417494836866,
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"formula_full": "Li1 Mn1 As1",
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"spacegroup": 216
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{
"id": "mp-541900",
"created_at": "2022-09-04T14:45:09.777537Z",
"structure_string": "Al4 H60 N24 F24\n1.0\n9.068236 0.000000 0.000000\n0.000000 9.236266 0.000000\n0.000000 0.000000 10.623453\nAl H N F\n4 60 24 24\ndirect\n0.455765 0.513512 0.550371 Al\n0.955765 0.986488 0.449629 Al\n0.544235 0.013512 0.949629 Al\n0.044235 0.486488 0.050371 Al\n0.193480 0.371200 0.831796 H\n0.693480 0.128800 0.168204 H\n0.806520 0.871200 0.668204 H\n0.306520 0.628800 0.331796 H\n0.337525 0.263927 0.873631 H\n0.837525 0.236073 0.126369 H\n0.662475 0.763927 0.626369 H\n0.162475 0.736073 0.373631 H\n0.319084 0.315220 0.719202 H\n0.819084 0.184780 0.280798 H\n0.680916 0.815220 0.780798 H\n0.180916 0.684780 0.219202 H\n0.118292 0.167047 0.701492 H\n0.618292 0.332953 0.298508 H\n0.881708 0.667047 0.798508 H\n0.381708 0.832953 0.201492 H\n0.246132 0.074176 0.772796 H\n0.746132 0.425824 0.227204 H\n0.753868 0.574176 0.727204 H\n0.253868 0.925824 0.272796 H\n0.195654 0.205222 0.373407 H\n0.695654 0.294778 0.626593 H\n0.804346 0.705222 0.126593 H\n0.304346 0.794778 0.873407 H\n0.316056 0.344022 0.337195 H\n0.816056 0.155978 0.662805 H\n0.683944 0.844022 0.162805 H\n0.183944 0.655978 0.837195 H\n0.157961 0.325788 0.255989 H\n0.657961 0.174212 0.744011 H\n0.842039 0.825788 0.244011 H\n0.342039 0.674212 0.755989 H\n0.342203 0.224557 0.136778 H\n0.842203 0.275443 0.863222 H\n0.657797 0.724557 0.363222 H\n0.157797 0.775443 0.636778 H\n0.397437 0.123939 0.258896 H\n0.897437 0.376061 0.741104 H\n0.602563 0.623939 0.241104 H\n0.102563 0.876061 0.758896 H\n0.688834 0.503479 0.986043 H\n0.188834 0.996521 0.013957 H\n0.311166 0.003479 0.513957 H\n0.811166 0.496521 0.486043 H\n0.553807 0.378605 0.998772 H\n0.053807 0.121395 0.001228 H\n0.446193 0.878605 0.501228 H\n0.946193 0.621395 0.498772 H\n0.552527 0.494458 0.874988 H\n0.052527 0.005542 0.125012 H\n0.447473 0.994458 0.625012 H\n0.947473 0.505542 0.374988 H\n0.385891 0.544809 0.049771 H\n0.885891 0.955191 0.950229 H\n0.614109 0.044809 0.450229 H\n0.114109 0.455191 0.549771 H\n0.498665 0.681721 0.002699 H\n0.998665 0.818279 0.997301 H\n0.501335 0.181721 0.497301 H\n0.001335 0.318279 0.502699 H\n0.261917 0.286944 0.801957 N\n0.761917 0.213056 0.198043 N\n0.738083 0.786944 0.698043 N\n0.238083 0.713056 0.301957 N\n0.172997 0.157821 0.785529 N\n0.672997 0.342179 0.214471 N\n0.827003 0.657821 0.714471 N\n0.327003 0.842179 0.285529 N\n0.241332 0.267722 0.301041 N\n0.741332 0.232278 0.698959 N\n0.758668 0.767722 0.198959 N\n0.258668 0.732278 0.801041 N\n0.306913 0.166637 0.213584 N\n0.806913 0.333363 0.786416 N\n0.693087 0.666637 0.286416 N\n0.193087 0.833363 0.713584 N\n0.576514 0.484253 0.970854 N\n0.076514 0.015747 0.029146 N\n0.423486 0.984253 0.529146 N\n0.923486 0.515747 0.470854 N\n0.492647 0.583833 0.048635 N\n0.992647 0.916167 0.951365 N\n0.507353 0.083833 0.451365 N\n0.007353 0.416167 0.548635 N\n0.642926 0.436004 0.533896 F\n0.142926 0.063996 0.466104 F\n0.357074 0.936004 0.966104 F\n0.857074 0.563996 0.033896 F\n0.482736 0.539519 0.723169 F\n0.982736 0.960481 0.276831 F\n0.517264 0.039519 0.776831 F\n0.017264 0.460481 0.223169 F\n0.269953 0.582402 0.564443 F\n0.769953 0.917598 0.435557 F\n0.730047 0.082402 0.935557 F\n0.230047 0.417598 0.064443 F\n0.425438 0.488969 0.379201 F\n0.925438 0.011031 0.620799 F\n0.574562 0.988969 0.120799 F\n0.074562 0.511031 0.879201 F\n0.389244 0.328264 0.578798 F\n0.889244 0.171736 0.421202 F\n0.610756 0.828264 0.921202 F\n0.110756 0.671736 0.078798 F\n0.530102 0.696999 0.525664 F\n0.030102 0.803001 0.474336 F\n0.469898 0.196999 0.974336 F\n0.969898 0.303001 0.025664 F\n",
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"volume": 889.7847268501521,
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"formula_full": "Al4 H60 N24 F24",
"formula_reduced": "AlH15(NF)6",
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{
"id": "mp-18230",
"created_at": "2022-09-04T14:42:58.913282Z",
"structure_string": "Si2 Hg8 Se12\n1.0\n3.811701 6.612479 0.000000\n-3.811701 6.612479 0.000000\n0.000000 4.522241 12.384416\nSi Hg Se\n2 8 12\ndirect\n0.677711 0.140051 0.397033 Si\n0.140051 0.677711 0.897033 Si\n0.275110 0.673842 0.308998 Hg\n0.673842 0.275110 0.808998 Hg\n0.795670 0.897620 0.154789 Hg\n0.897620 0.795670 0.654789 Hg\n0.547311 0.772583 0.958460 Hg\n0.772583 0.547311 0.458460 Hg\n0.081623 0.270654 0.142376 Hg\n0.270654 0.081623 0.642376 Hg\n0.542791 0.030712 0.767967 Se\n0.030712 0.542791 0.267967 Se\n0.992090 0.971378 0.446751 Se\n0.971378 0.992090 0.946751 Se\n0.970353 0.481093 0.945383 Se\n0.481093 0.970353 0.445383 Se\n0.707805 0.250905 0.213381 Se\n0.250905 0.707805 0.713381 Se\n0.423327 0.908622 0.147796 Se\n0.908622 0.423327 0.647796 Se\n0.479215 0.429135 0.476565 Se\n0.429135 0.479215 0.976565 Se\n",
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{
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"created_at": "2022-09-04T14:42:58.921747Z",
"structure_string": "Zr2 Tl2 Cd2 F14\n1.0\n3.471825 -5.664092 0.000000\n3.471825 5.664092 0.000000\n0.000000 0.000000 8.651345\nZr Tl Cd F\n2 2 2 14\ndirect\n0.191309 0.808691 0.750000 Zr\n0.808691 0.191309 0.250000 Zr\n0.500000 0.500000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.807988 0.192012 0.750000 Cd\n0.192011 0.807988 0.250000 Cd\n0.799064 0.200936 0.486348 F\n0.845057 0.563840 0.750000 F\n0.436160 0.154943 0.750000 F\n0.154943 0.436160 0.250000 F\n0.799064 0.200936 0.013652 F\n0.200936 0.799064 0.513652 F\n0.830148 0.523334 0.250000 F\n0.476666 0.169852 0.250000 F\n0.563840 0.845057 0.250000 F\n0.523334 0.830148 0.750000 F\n0.200936 0.799064 0.986348 F\n0.169852 0.476666 0.750000 F\n0.009395 0.990605 0.750000 F\n0.990605 0.009395 0.250000 F\n",
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{
"id": "mp-697563",
"created_at": "2022-09-04T14:42:58.934360Z",
"structure_string": "Ca4 Mg1 B4 H6 C2 O18\n1.0\n4.355449 8.963759 0.000000\n-4.355449 8.963759 0.000000\n0.000000 0.939495 4.425803\nCa Mg B H C O\n4 1 4 6 2 18\ndirect\n0.925200 0.386582 0.841452 Ca\n0.386582 0.925200 0.841452 Ca\n0.074800 0.613418 0.158548 Ca\n0.613418 0.074800 0.158548 Ca\n0.000000 0.000000 0.000000 Mg\n0.775820 0.224180 0.500000 B\n0.224180 0.775820 0.500000 B\n0.096823 0.096823 0.381418 B\n0.903177 0.903177 0.618582 B\n0.619474 0.393308 0.794480 H\n0.393308 0.619474 0.794480 H\n0.380526 0.606692 0.205520 H\n0.606692 0.380526 0.205520 H\n0.213374 0.213374 0.300875 H\n0.786626 0.786626 0.699125 H\n0.304999 0.304999 0.751335 C\n0.695001 0.695001 0.248665 C\n0.101098 0.101098 0.689437 O\n0.898902 0.898902 0.310563 O\n0.919804 0.191757 0.279811 O\n0.191757 0.919804 0.279811 O\n0.080196 0.808243 0.720189 O\n0.808243 0.080196 0.720189 O\n0.723075 0.365255 0.673940 O\n0.365255 0.723075 0.673940 O\n0.276925 0.634745 0.326060 O\n0.634745 0.276925 0.326060 O\n0.846051 0.584802 0.350852 O\n0.584802 0.846051 0.350852 O\n0.153949 0.415198 0.649148 O\n0.415198 0.153949 0.649148 O\n0.175095 0.175095 0.175867 O\n0.824905 0.824905 0.824133 O\n0.343421 0.343421 0.964700 O\n0.656579 0.656580 0.035300 O\n",
"nsites": 35,
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{
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