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{
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{
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{
"id": "mp-570909",
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"structure_string": "Cu4 Te16 H48 C16 N4\n1.0\n11.343481 0.000000 0.000000\n0.000000 9.741994 0.000000\n0.000000 2.736007 11.693703\nCu Te H C N\n4 16 48 16 4\ndirect\n0.966735 0.530067 0.889358 Cu\n0.533265 0.530067 0.389358 Cu\n0.466735 0.469933 0.610642 Cu\n0.033265 0.469933 0.110642 Cu\n0.932559 0.367987 0.305905 Te\n0.951710 0.717450 0.016258 Te\n0.067441 0.632013 0.694095 Te\n0.451710 0.282550 0.483742 Te\n0.567441 0.367987 0.805905 Te\n0.715288 0.669534 0.089887 Te\n0.048290 0.282550 0.983742 Te\n0.761020 0.571624 0.332252 Te\n0.284712 0.330466 0.910113 Te\n0.738980 0.571624 0.832252 Te\n0.784712 0.669534 0.589887 Te\n0.238980 0.428376 0.667748 Te\n0.548290 0.717450 0.516258 Te\n0.215288 0.330466 0.410113 Te\n0.432559 0.632013 0.194095 Te\n0.261020 0.428376 0.167748 Te\n0.811400 0.946824 0.796238 H\n0.039562 0.707664 0.273423 H\n0.750907 0.005438 0.596301 H\n0.543925 0.927122 0.798189 H\n0.312364 0.833177 0.379814 H\n0.207561 0.825734 0.493177 H\n0.749093 0.005438 0.096301 H\n0.456007 0.050170 0.853848 H\n0.456075 0.072878 0.201811 H\n0.539562 0.292336 0.226577 H\n0.499596 0.883269 0.945264 H\n0.956007 0.949830 0.646152 H\n0.188600 0.053176 0.203762 H\n0.901244 0.067758 0.851538 H\n0.401244 0.932242 0.648462 H\n0.187636 0.833177 0.879814 H\n0.191657 0.668336 0.309205 H\n0.960438 0.292336 0.726577 H\n0.250907 0.994562 0.903699 H\n0.707561 0.174266 0.006823 H\n0.812364 0.166823 0.120186 H\n0.914486 0.333048 0.578943 H\n0.085514 0.666952 0.421057 H\n0.249926 0.887942 0.685517 H\n0.292439 0.825734 0.993177 H\n0.460438 0.707664 0.773423 H\n0.792439 0.174266 0.506823 H\n0.999596 0.116731 0.554736 H\n0.308343 0.668336 0.809205 H\n0.598756 0.067758 0.351538 H\n0.311400 0.053176 0.703762 H\n0.043993 0.050170 0.353848 H\n0.500404 0.116731 0.054736 H\n0.749926 0.112058 0.814483 H\n0.585514 0.333048 0.078943 H\n0.750074 0.112058 0.314483 H\n0.250074 0.887942 0.185517 H\n0.691657 0.331664 0.190795 H\n0.098756 0.932242 0.148462 H\n0.808343 0.331664 0.690795 H\n0.000404 0.883269 0.445264 H\n0.956075 0.927122 0.298189 H\n0.687636 0.166823 0.620186 H\n0.414486 0.666952 0.921057 H\n0.043925 0.072878 0.701811 H\n0.543993 0.949830 0.146152 H\n0.688600 0.946824 0.296238 H\n0.249093 0.994562 0.403699 H\n0.474035 0.938316 0.858465 C\n0.266337 0.882419 0.906890 C\n0.670963 0.058385 0.293034 C\n0.110902 0.716594 0.332957 C\n0.610902 0.283406 0.167043 C\n0.025965 0.938316 0.358465 C\n0.766337 0.117581 0.593110 C\n0.829037 0.058385 0.793034 C\n0.233663 0.882419 0.406890 C\n0.733663 0.117581 0.093110 C\n0.974035 0.061684 0.641535 C\n0.889098 0.283406 0.667043 C\n0.329037 0.941615 0.706966 C\n0.170963 0.941615 0.206966 C\n0.525965 0.061684 0.141535 C\n0.389098 0.716594 0.832957 C\n0.864835 0.129901 0.673735 N\n0.135165 0.870099 0.326265 N\n0.364835 0.870099 0.826265 N\n0.635165 0.129901 0.173735 N\n",
"nsites": 88,
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"N"
],
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"density_atomic": 0.0680983214465466,
"volume": 1292.2491792852063,
"volume_molar": 8.843302789374986,
"formula_full": "Cu4 Te16 H48 C16 N4",
"formula_reduced": "CuTe4H12C4N",
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"spacegroup": 14
},
{
"id": "mp-5443",
"created_at": "2022-09-04T14:42:00.943487Z",
"structure_string": "Nb4 Sn2 C2\n1.0\n1.640654 -2.841696 0.000000\n1.640654 2.841696 0.000000\n0.000000 0.000000 13.871345\nNb Sn C\n4 2 2\ndirect\n0.333333 0.666667 0.082688 Nb\n0.333333 0.666667 0.417312 Nb\n0.666667 0.333333 0.582688 Nb\n0.666667 0.333333 0.917312 Nb\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"formula_full": "Nb4 Sn2 C2",
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},
{
"id": "mp-1232996",
"created_at": "2022-09-04T14:42:00.967301Z",
"structure_string": "Li1 Co2 O4\n1.0\n1.455061 -2.488766 -0.002109\n2.844518 0.114670 4.761584\n-4.022885 -2.565370 1.691269\nLi Co O\n1 2 4\ndirect\n0.282511 0.444871 0.589092 Li\n0.999657 0.010659 0.003813 Co\n0.504160 0.982832 0.497980 Co\n0.911602 0.188827 0.392762 O\n0.397641 0.187846 0.834863 O\n0.091315 0.801174 0.618571 O\n0.604783 0.821292 0.150418 O\n",
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{
"id": "mp-1315810",
"created_at": "2022-09-04T14:42:00.446372Z",
"structure_string": "Li6 Ti6 V2 O16\n1.0\n-1.674479 5.673090 -0.000217\n3.583460 1.058082 7.569739\n5.257995 1.553006 -2.514337\nLi Ti V O\n6 6 2 16\ndirect\n0.249567 0.752957 0.748203 Li\n0.750642 0.247227 0.252378 Li\n0.249337 0.247421 0.252354 Li\n0.750379 0.752664 0.748085 Li\n0.499979 0.500361 0.999571 Li\n0.999914 0.999799 0.498245 Li\n0.751477 0.753173 0.246729 Ti\n0.248354 0.245362 0.753371 Ti\n0.247541 0.752222 0.247112 Ti\n0.752548 0.246152 0.753122 Ti\n0.500195 0.995549 0.008956 Ti\n0.000194 0.504823 0.493474 Ti\n0.999991 0.000781 0.000661 V\n0.500002 0.498951 0.499036 V\n0.499707 0.754828 0.006285 O\n0.000178 0.255615 0.515085 O\n0.500148 0.243886 0.987878 O\n0.999658 0.746319 0.491152 O\n0.249447 0.508452 0.269992 O\n0.743140 0.013511 0.766369 O\n0.751299 0.508575 0.270712 O\n0.256283 0.013233 0.765673 O\n0.500206 0.259805 0.524197 O\n0.999738 0.754560 0.020026 O\n0.751557 0.487309 0.726500 O\n0.256299 0.991800 0.236098 O\n0.247873 0.487279 0.725836 O\n0.744339 0.992065 0.236864 O\n0.499763 0.738633 0.475934 O\n0.000244 0.246689 0.980105 O\n",
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"spacegroup": 11
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{
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"structure_string": "Pu2 O2 F2\n1.0\n3.966866 0.000000 0.000000\n0.000000 3.966866 0.000000\n0.000000 0.000000 5.734420\nPu O F\n2 2 2\ndirect\n0.500000 0.000000 0.710589 Pu\n0.000000 0.500000 0.289411 Pu\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
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{
"id": "mp-756192",
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"structure_string": "Li8 Zn4 Fe4 P8 O32\n1.0\n-0.012411 6.053451 4.760445\n-0.011846 -6.053981 4.761078\n10.357097 -0.000479 -0.029312\nLi Zn Fe P O\n8 4 4 8 32\ndirect\n0.000004 0.000013 0.999990 Li\n0.499983 0.500004 0.999998 Li\n0.249990 0.750000 0.999933 Li\n0.750019 0.249961 0.000040 Li\n0.249985 0.249977 0.499985 Li\n0.749970 0.750005 0.500033 Li\n0.499992 0.999979 0.500000 Li\n0.999998 0.499978 0.499991 Li\n0.613413 0.363426 0.282646 Zn\n0.113376 0.863400 0.282671 Zn\n0.386551 0.636577 0.717380 Zn\n0.886637 0.136626 0.717352 Zn\n0.112465 0.362403 0.219957 Fe\n0.887407 0.637487 0.780115 Fe\n0.612323 0.862359 0.220072 Fe\n0.387613 0.137597 0.779924 Fe\n0.333624 0.083559 0.095581 P\n0.833610 0.583607 0.095618 P\n0.666400 0.916439 0.904430 P\n0.166445 0.416403 0.904399 P\n0.834131 0.084200 0.406900 P\n0.334132 0.584126 0.406968 P\n0.165855 0.915798 0.593098 P\n0.665855 0.415909 0.592999 P\n0.727711 0.977795 0.043711 O\n0.227767 0.477651 0.043710 O\n0.272309 0.022235 0.956312 O\n0.772264 0.522384 0.956319 O\n0.495351 0.245327 0.099816 O\n0.995359 0.745325 0.099859 O\n0.504682 0.754682 0.900194 O\n0.004662 0.254704 0.900155 O\n0.495245 0.745276 0.405195 O\n0.995396 0.245302 0.405151 O\n0.504782 0.254720 0.594815 O\n0.004585 0.754672 0.594900 O\n0.227571 0.977621 0.453841 O\n0.727697 0.477703 0.453744 O\n0.772400 0.022346 0.546151 O\n0.272287 0.522261 0.546208 O\n0.164538 0.118126 0.166331 O\n0.664541 0.618099 0.166377 O\n0.368201 0.914554 0.166385 O\n0.868182 0.414489 0.166272 O\n0.631849 0.085437 0.833610 O\n0.131892 0.585511 0.833719 O\n0.835514 0.881831 0.833743 O\n0.335487 0.381850 0.833667 O\n0.868422 0.914367 0.335942 O\n0.368549 0.414270 0.336110 O\n0.664289 0.118753 0.336090 O\n0.164218 0.618527 0.336092 O\n0.131540 0.085656 0.663992 O\n0.631386 0.585794 0.663769 O\n0.335733 0.881303 0.663879 O\n0.835814 0.381595 0.663863 O\n",
"nsites": 56,
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{
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"structure_string": "Yb10 Au6\n1.0\n-3.877438 3.877438 7.201024\n3.877438 -3.877438 7.201024\n3.877438 3.877438 -7.201024\nYb Au\n10 6\ndirect\n0.525372 0.025372 0.837163 Yb\n0.311791 0.474628 0.500000 Yb\n0.474628 0.974628 0.162837 Yb\n0.025372 0.188209 0.500000 Yb\n0.188209 0.688209 0.162837 Yb\n0.688209 0.525372 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.974628 0.811791 0.500000 Yb\n0.811791 0.311791 0.837163 Yb\n0.000000 0.000000 0.000000 Yb\n0.632911 0.867089 0.500000 Au\n0.250000 0.250000 0.000000 Au\n0.367089 0.132911 0.500000 Au\n0.132911 0.632911 0.765821 Au\n0.867089 0.367089 0.234179 Au\n0.750000 0.750000 0.000000 Au\n",
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