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{
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{
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"structure_string": "Na1 Eu1 Ti8 P12 O48\n1.0\n-4.266330 -7.383542 0.002379\n8.532226 -4.924561 7.335854\n-4.268248 2.459895 7.337231\nNa Eu Ti P O\n1 1 8 12 48\ndirect\n0.999678 0.999782 0.000106 Na\n0.500174 0.500038 0.499979 Eu\n0.000602 0.361413 0.724310 Ti\n0.499618 0.862843 0.225172 Ti\n0.999511 0.638489 0.275759 Ti\n0.500346 0.137198 0.774925 Ti\n0.499214 0.349147 0.199673 Ti\n0.000786 0.855791 0.709733 Ti\n0.500721 0.650884 0.800319 Ti\n0.999281 0.144206 0.289974 Ti\n0.214057 0.243475 0.996763 P\n0.716890 0.744368 0.498638 P\n0.638608 0.391087 0.848916 P\n0.136087 0.891351 0.352156 P\n0.146626 0.607155 0.635557 P\n0.648097 0.105927 0.133857 P\n0.785867 0.756591 0.003352 P\n0.283002 0.255687 0.501386 P\n0.361628 0.608949 0.151149 P\n0.863841 0.108658 0.647545 P\n0.853394 0.392741 0.364425 P\n0.351836 0.894090 0.866252 P\n0.953974 0.484699 0.289271 O\n0.454946 0.984290 0.790022 O\n0.862899 0.666996 0.106989 O\n0.362407 0.167634 0.605282 O\n0.182296 0.621144 0.151222 O\n0.683303 0.122359 0.652174 O\n0.046089 0.515281 0.710810 O\n0.545172 0.015709 0.210105 O\n0.137137 0.333002 0.893124 O\n0.637591 0.832426 0.394863 O\n0.817869 0.378898 0.848830 O\n0.316486 0.877682 0.347875 O\n0.913133 0.822757 0.917205 O\n0.415041 0.324134 0.418199 O\n0.406069 0.501575 0.241790 O\n0.908098 0.002199 0.736906 O\n0.677440 0.417370 0.325330 O\n0.179082 0.914942 0.825702 O\n0.086910 0.177292 0.082852 O\n0.584885 0.675919 0.581886 O\n0.594056 0.498416 0.758255 O\n0.091717 0.997746 0.262847 O\n0.322609 0.582657 0.674599 O\n0.820891 0.085131 0.174086 O\n0.314207 0.303959 0.114014 O\n0.815611 0.800284 0.617471 O\n0.586836 0.401079 0.015563 O\n0.086995 0.900026 0.519520 O\n0.100773 0.715610 0.702545 O\n0.596803 0.214972 0.202288 O\n0.685713 0.696069 0.886063 O\n0.184337 0.199671 0.382683 O\n0.413290 0.598929 0.984485 O\n0.912757 0.099974 0.480204 O\n0.899309 0.284389 0.297240 O\n0.403151 0.785039 0.797832 O\n0.630045 0.115043 0.961399 O\n0.135631 0.610998 0.461906 O\n0.318274 0.167026 0.909161 O\n0.813228 0.662474 0.410968 O\n0.551901 0.299045 0.773614 O\n0.051500 0.795205 0.282688 O\n0.369860 0.884977 0.038557 O\n0.864339 0.388835 0.538064 O\n0.681863 0.833120 0.090866 O\n0.186742 0.337559 0.589075 O\n0.448324 0.700912 0.226419 O\n0.948550 0.204677 0.717209 O\n",
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"volume": 924.5605859579905,
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"formula_full": "Na1 Eu1 Ti8 P12 O48",
"formula_reduced": "NaEuTi8(PO4)12",
"formula_anonymous": "ABC8D12E48",
"energy": -590.32706555,
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"spacegroup": 2
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{
"id": "mp-1017377",
"created_at": "2022-09-04T14:39:07.486883Z",
"structure_string": "Mg6 Si1 B1\n1.0\n3.891670 -4.938007 0.000000\n3.891670 4.938007 0.000000\n0.000000 0.000000 3.975708\nMg Si B\n6 1 1\ndirect\n0.813606 0.555797 0.000000 Mg\n0.444203 0.186394 0.000000 Mg\n0.371365 0.628635 0.000000 Mg\n0.663645 0.897773 0.500000 Mg\n0.102227 0.336355 0.500000 Mg\n0.140363 0.859637 0.500000 Mg\n0.946496 0.053504 0.000000 Si\n0.518093 0.481907 0.500000 B\n",
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"density": 2.007456374725569,
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"formula_full": "Mg6 Si1 B1",
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{
"id": "mp-776390",
"created_at": "2022-09-04T14:39:07.480866Z",
"structure_string": "Li4 Nb2 V3 Ni3 O16\n1.0\n5.942105 -0.015847 -0.018811\n-2.984807 5.166322 -0.003327\n-0.031542 -0.024675 9.710340\nLi Nb V Ni O\n4 2 3 3 16\ndirect\n0.323226 0.661420 0.898409 Li\n0.004320 0.000287 0.987917 Li\n0.006361 0.002233 0.494554 Li\n0.664597 0.334163 0.403727 Li\n0.330654 0.664048 0.501528 Nb\n0.695818 0.348152 0.987402 Nb\n0.188345 0.843015 0.220293 V\n0.185863 0.346911 0.218790 V\n0.349868 0.174003 0.726362 V\n0.663669 0.831909 0.207583 Ni\n0.825349 0.659337 0.711731 Ni\n0.825139 0.165523 0.711731 Ni\n0.173896 0.832913 0.591630 O\n0.038833 0.520199 0.335342 O\n0.305266 0.652968 0.104985 O\n0.011193 0.006726 0.304991 O\n0.019544 0.009630 0.799090 O\n0.173371 0.339670 0.591860 O\n0.465884 0.964137 0.337757 O\n0.464236 0.502312 0.337997 O\n0.330347 0.164959 0.102932 O\n0.666114 0.832551 0.583801 O\n0.503424 0.468728 0.850256 O\n0.503300 0.033578 0.849820 O\n0.631566 0.315825 0.608250 O\n0.845193 0.669753 0.096015 O\n0.957647 0.478885 0.847681 O\n0.846977 0.176466 0.095406 O\n",
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"formula_full": "Li4 Nb2 V3 Ni3 O16",
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"energy": -217.48452125,
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"spacegroup": 8
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{
"id": "mp-582657",
"created_at": "2022-09-04T14:39:07.480487Z",
"structure_string": "Ti8 Te18 I8 O2\n1.0\n3.164953 11.531509 0.000000\n-3.164953 11.531509 0.000000\n0.000000 10.986938 16.834840\nTi Te I O\n8 18 8 2\ndirect\n0.004378 0.124067 0.139471 Ti\n0.595530 0.257441 0.234168 Ti\n0.124067 0.004378 0.639471 Ti\n0.404470 0.742559 0.765832 Ti\n0.257441 0.595530 0.734168 Ti\n0.875933 0.995622 0.360529 Ti\n0.742559 0.404470 0.265832 Ti\n0.995622 0.875933 0.860529 Ti\n0.695243 0.304757 0.750000 Te\n0.405634 0.653089 0.569820 Te\n0.816354 0.846240 0.327898 Te\n0.461045 0.212395 0.401188 Te\n0.067186 0.035376 0.874909 Te\n0.183646 0.153760 0.672102 Te\n0.594366 0.346911 0.430180 Te\n0.846240 0.816354 0.827898 Te\n0.153760 0.183646 0.172102 Te\n0.304757 0.695243 0.250000 Te\n0.964624 0.932814 0.625091 Te\n0.212395 0.461045 0.901188 Te\n0.653089 0.405634 0.069820 Te\n0.932814 0.964624 0.125091 Te\n0.787605 0.538955 0.098812 Te\n0.538955 0.787605 0.598812 Te\n0.035376 0.067186 0.374909 Te\n0.346911 0.594366 0.930180 Te\n0.734147 0.591486 0.784806 I\n0.265853 0.408513 0.215194 I\n0.408514 0.265853 0.715194 I\n0.591487 0.734147 0.284806 I\n0.966335 0.319116 0.503186 I\n0.033665 0.680884 0.496814 I\n0.680884 0.033665 0.996814 I\n0.319116 0.966335 0.003186 I\n0.804186 0.195814 0.250000 O\n0.195814 0.804186 0.750000 O\n",
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"formula_full": "Ti8 Te18 I8 O2",
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"spacegroup": 15
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{
"id": "mp-1068782",
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"structure_string": "Sm1 Si3 Os1\n1.0\n-2.111886 2.111886 4.967651\n2.111886 -2.111886 4.967651\n2.111886 2.111886 -4.967651\nSm Si Os\n1 3 1\ndirect\n0.997930 0.997930 0.000000 Sm\n0.418391 0.418391 0.000000 Si\n0.261659 0.761659 0.500000 Si\n0.761659 0.261659 0.500000 Si\n0.654361 0.654361 0.000000 Os\n",
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{
"id": "mp-10274",
"created_at": "2022-09-04T14:39:07.477157Z",
"structure_string": "Er3 Ga1 C1\n1.0\n5.253141 0.000000 0.000000\n0.000000 5.253141 0.000000\n0.000000 0.000000 5.253141\nEr Ga C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 0.000000 Er\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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],
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{
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"created_at": "2022-09-04T14:39:07.476710Z",
"structure_string": "Li4 B12 H72 N20\n1.0\n12.135572 0.000000 0.000000\n0.000000 7.630627 0.000000\n0.000000 1.053507 10.785632\nLi B H N\n4 12 72 20\ndirect\n0.251270 0.481172 0.802110 Li\n0.748730 0.518828 0.197890 Li\n0.751270 0.518828 0.697890 Li\n0.248730 0.481172 0.302110 Li\n0.399690 0.011459 0.487258 B\n0.995542 0.906991 0.913676 B\n0.004458 0.093009 0.086324 B\n0.487884 0.868464 0.573034 B\n0.495542 0.093009 0.586324 B\n0.987884 0.131536 0.926966 B\n0.504458 0.906991 0.413676 B\n0.100310 0.011459 0.987258 B\n0.512116 0.131536 0.426966 B\n0.012116 0.868464 0.073034 B\n0.600310 0.988541 0.512742 B\n0.899690 0.988541 0.012742 B\n0.300502 0.025542 0.475410 H\n0.945669 0.645936 0.588239 H\n0.530855 0.042231 0.039775 H\n0.699498 0.974458 0.524590 H\n0.111222 0.384954 0.974673 H\n0.049819 0.568985 0.375780 H\n0.320710 0.799811 0.262334 H\n0.840172 0.274426 0.372060 H\n0.340172 0.725574 0.127940 H\n0.724684 0.809572 0.321527 H\n0.820710 0.200189 0.237666 H\n0.224684 0.190428 0.178473 H\n0.159828 0.725574 0.627940 H\n0.717309 0.206837 0.336642 H\n0.459820 0.432927 0.766660 H\n0.179290 0.799811 0.762334 H\n0.614581 0.397474 0.536241 H\n0.554331 0.645936 0.088239 H\n0.150835 0.260066 0.642569 H\n0.679290 0.200189 0.737666 H\n0.292626 0.487976 0.545200 H\n0.009862 0.183604 0.172046 H\n0.324173 0.175422 0.283577 H\n0.959820 0.567073 0.733340 H\n0.888778 0.615046 0.025327 H\n0.675827 0.824578 0.716423 H\n0.114581 0.602526 0.963759 H\n0.199498 0.025542 0.975410 H\n0.969145 0.042231 0.539775 H\n0.385419 0.602526 0.463759 H\n0.030855 0.957769 0.460225 H\n0.792626 0.512024 0.954800 H\n0.523281 0.260705 0.354334 H\n0.952463 0.094631 0.678545 H\n0.659828 0.274426 0.872060 H\n0.547537 0.094631 0.178545 H\n0.452463 0.905369 0.821455 H\n0.848948 0.096601 0.580282 H\n0.282691 0.793163 0.663358 H\n0.540180 0.567073 0.233340 H\n0.800502 0.974458 0.024590 H\n0.782691 0.206837 0.836642 H\n0.775316 0.809572 0.821527 H\n0.650835 0.739934 0.857431 H\n0.388778 0.384954 0.474673 H\n0.849165 0.739934 0.357431 H\n0.885419 0.397474 0.036241 H\n0.023281 0.739295 0.145666 H\n0.151052 0.903399 0.419718 H\n0.476719 0.739295 0.645666 H\n0.549819 0.431015 0.124220 H\n0.217309 0.793163 0.163358 H\n0.651052 0.096601 0.080282 H\n0.990138 0.816396 0.827954 H\n0.275316 0.190428 0.678473 H\n0.509862 0.816396 0.327954 H\n0.207374 0.487976 0.045200 H\n0.348948 0.903399 0.919718 H\n0.490138 0.183604 0.672046 H\n0.469145 0.957769 0.960225 H\n0.349165 0.260066 0.142569 H\n0.175827 0.175422 0.783577 H\n0.611222 0.615046 0.525327 H\n0.047537 0.905369 0.321455 H\n0.445669 0.354064 0.911761 H\n0.040180 0.432927 0.266660 H\n0.824173 0.824578 0.216423 H\n0.707374 0.512024 0.454800 H\n0.950181 0.431015 0.624220 H\n0.054331 0.354064 0.411761 H\n0.450181 0.568985 0.875780 H\n0.976719 0.260705 0.854334 H\n0.337066 0.492083 0.464725 N\n0.430411 0.868715 0.911783 N\n0.420494 0.453319 0.847758 N\n0.930411 0.131285 0.588217 N\n0.579506 0.546681 0.152242 N\n0.069589 0.868715 0.411783 N\n0.784995 0.274715 0.300638 N\n0.162934 0.492083 0.964725 N\n0.837066 0.507917 0.035275 N\n0.662934 0.507917 0.535275 N\n0.715005 0.274715 0.800638 N\n0.284995 0.725285 0.199362 N\n0.215005 0.725285 0.699362 N\n0.708992 0.744598 0.788940 N\n0.208992 0.255402 0.711060 N\n0.569589 0.131285 0.088217 N\n0.079506 0.453319 0.347758 N\n0.791008 0.744598 0.288940 N\n0.920494 0.546681 0.652242 N\n0.291008 0.255402 0.211060 N\n",
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],
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