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{
"id": "mp-1212046",
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"structure_string": "K8 Ho4 Cl20\n1.0\n8.057820 0.000000 0.000000\n0.000000 8.526045 0.000000\n0.000000 0.000000 13.063258\nK Ho Cl\n8 4 20\ndirect\n0.533771 0.500919 0.825708 K\n0.466229 0.499081 0.174292 K\n0.033771 0.499081 0.674292 K\n0.466229 0.000919 0.174292 K\n0.966229 0.500919 0.325708 K\n0.533771 0.999081 0.825708 K\n0.966229 0.999081 0.325708 K\n0.033771 0.000919 0.674292 K\n0.572358 0.750000 0.502362 Ho\n0.427642 0.250000 0.497638 Ho\n0.072358 0.250000 0.997638 Ho\n0.927642 0.750000 0.002362 Ho\n0.832217 0.750000 0.804811 Cl\n0.167783 0.250000 0.195189 Cl\n0.332217 0.250000 0.695189 Cl\n0.667783 0.750000 0.304811 Cl\n0.368317 0.750000 0.663556 Cl\n0.631683 0.250000 0.336444 Cl\n0.868317 0.250000 0.836444 Cl\n0.131683 0.750000 0.163556 Cl\n0.907773 0.750000 0.513693 Cl\n0.092227 0.250000 0.486307 Cl\n0.407773 0.250000 0.986307 Cl\n0.592227 0.750000 0.013693 Cl\n0.653272 0.040722 0.579301 Cl\n0.346728 0.959278 0.420699 Cl\n0.153272 0.959278 0.920699 Cl\n0.346728 0.540722 0.420699 Cl\n0.846728 0.040722 0.079301 Cl\n0.653272 0.459278 0.579301 Cl\n0.846728 0.459278 0.079301 Cl\n0.153272 0.540722 0.920699 Cl\n",
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{
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"structure_string": "Bi8 O12\n1.0\n5.703553 0.000000 0.000000\n0.000000 5.829295 0.000000\n0.000000 0.000000 11.853411\nBi O\n8 12\ndirect\n0.050537 0.185631 0.627965 Bi\n0.550537 0.314369 0.872035 Bi\n0.949463 0.314369 0.127965 Bi\n0.449463 0.185631 0.372035 Bi\n0.949463 0.814369 0.372035 Bi\n0.449463 0.685631 0.127965 Bi\n0.050537 0.685631 0.872035 Bi\n0.550537 0.814369 0.627965 Bi\n0.750000 0.053182 0.500000 O\n0.250000 0.446818 0.000000 O\n0.250000 0.946818 0.500000 O\n0.750000 0.553182 0.000000 O\n0.612466 0.408886 0.215276 O\n0.112466 0.091114 0.284724 O\n0.387534 0.091114 0.715276 O\n0.887534 0.408886 0.784724 O\n0.387534 0.591114 0.784724 O\n0.887534 0.908886 0.715276 O\n0.612466 0.908886 0.284724 O\n0.112466 0.591114 0.215276 O\n",
"nsites": 20,
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"formula_full": "Bi8 O12",
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"updated_at": "2021-11-28T01:34:43.184000Z",
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},
{
"id": "mp-1213590",
"created_at": "2022-09-04T14:39:58.021632Z",
"structure_string": "Cu3 H30 Cl9 O54\n1.0\n5.158155 -8.934187 0.000000\n5.158155 8.934187 0.000000\n0.000000 0.000000 13.231060\nCu H Cl O\n3 30 9 54\ndirect\n0.696013 0.000000 0.833333 Cu\n0.000000 0.696013 0.166667 Cu\n0.303987 0.303987 0.500000 Cu\n0.326630 0.096563 0.598585 H\n0.903437 0.230067 0.931918 H\n0.096563 0.326630 0.401415 H\n0.769933 0.673370 0.265252 H\n0.230067 0.903437 0.068082 H\n0.673370 0.769933 0.734748 H\n0.264851 0.373665 0.685478 H\n0.626335 0.891186 0.018811 H\n0.373665 0.264851 0.314522 H\n0.108814 0.735149 0.352144 H\n0.891186 0.626335 0.981189 H\n0.735149 0.108814 0.647856 H\n0.437620 0.253781 0.646696 H\n0.746219 0.183838 0.980029 H\n0.253781 0.437620 0.353304 H\n0.816162 0.562380 0.313363 H\n0.183838 0.746219 0.019971 H\n0.562380 0.816162 0.686637 H\n0.471848 0.088387 0.830707 H\n0.911613 0.383461 0.164040 H\n0.088387 0.471848 0.169293 H\n0.616539 0.528152 0.497374 H\n0.383461 0.911613 0.835960 H\n0.528152 0.616539 0.502626 H\n0.149238 0.382090 0.611170 H\n0.617910 0.767148 0.944503 H\n0.382090 0.149238 0.388830 H\n0.232852 0.850762 0.277837 H\n0.767148 0.617910 0.055497 H\n0.850762 0.232852 0.722163 H\n0.175113 0.544555 0.854915 Cl\n0.455445 0.630558 0.188249 Cl\n0.544555 0.175113 0.145085 Cl\n0.369442 0.824887 0.521582 Cl\n0.630558 0.455445 0.811751 Cl\n0.824887 0.369442 0.478418 Cl\n0.083596 0.000000 0.833333 Cl\n0.000000 0.083596 0.166667 Cl\n0.916404 0.916404 0.500000 Cl\n0.067113 0.456767 0.775975 O\n0.543233 0.610346 0.109308 O\n0.456767 0.067113 0.224025 O\n0.389654 0.932887 0.442641 O\n0.610346 0.543233 0.890692 O\n0.932887 0.389654 0.557359 O\n0.069359 0.132541 0.821554 O\n0.867459 0.936818 0.154887 O\n0.132541 0.069359 0.178446 O\n0.063182 0.930641 0.488221 O\n0.936818 0.867459 0.845113 O\n0.930641 0.063182 0.511779 O\n0.388755 0.203665 0.583175 O\n0.796335 0.185090 0.916509 O\n0.203665 0.388755 0.416825 O\n0.814910 0.611245 0.249842 O\n0.185090 0.796335 0.083491 O\n0.611245 0.814910 0.750158 O\n0.237648 0.681438 0.498803 O\n0.318562 0.556210 0.832137 O\n0.681438 0.237648 0.501197 O\n0.443790 0.762352 0.165470 O\n0.556210 0.318562 0.167863 O\n0.762352 0.443790 0.834530 O\n0.120083 0.473992 0.953414 O\n0.526008 0.646092 0.286748 O\n0.473992 0.120083 0.046586 O\n0.353908 0.879917 0.620081 O\n0.646092 0.526008 0.713252 O\n0.879917 0.353908 0.379919 O\n0.176511 0.018858 0.922321 O\n0.981142 0.157653 0.255654 O\n0.018858 0.176511 0.077679 O\n0.842347 0.823489 0.588987 O\n0.157653 0.981142 0.744346 O\n0.823489 0.842347 0.411013 O\n0.674826 0.000000 0.333333 O\n0.000000 0.674826 0.666667 O\n0.325174 0.325174 0.000000 O\n0.496472 0.304057 0.807537 O\n0.695943 0.192416 0.140870 O\n0.304057 0.496472 0.192463 O\n0.807584 0.503528 0.474204 O\n0.192416 0.695943 0.859130 O\n0.503528 0.807584 0.525796 O\n0.213549 0.338334 0.620705 O\n0.661666 0.875214 0.954038 O\n0.338334 0.213549 0.379295 O\n0.124786 0.786451 0.287372 O\n0.875214 0.661666 0.045962 O\n0.786451 0.124786 0.712628 O\n0.483442 0.000000 0.833333 O\n0.000000 0.483442 0.166667 O\n0.516558 0.516558 0.500000 O\n",
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"elements": [
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"density": 1.9116907759535893,
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"volume": 1219.4782567015543,
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"formula_full": "Cu3 H30 Cl9 O54",
"formula_reduced": "CuH10(ClO6)3",
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"updated_at": "2021-11-28T01:34:49.093000Z",
"spacegroup": 152
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{
"id": "mp-753680",
"created_at": "2022-09-04T14:39:58.030459Z",
"structure_string": "Li3 V1 Cr1 P2 O8 F2\n1.0\n5.292757 0.054089 0.020347\n-0.704620 5.336740 -0.024783\n2.433157 2.506219 6.698351\nLi V Cr P O F\n3 1 1 2 8 2\ndirect\n0.257572 0.588954 0.865310 Li\n0.506637 0.963949 0.509628 Li\n0.725934 0.399040 0.148666 Li\n0.000098 0.000361 0.999227 V\n0.006030 0.003515 0.500521 Cr\n0.334297 0.643505 0.239387 P\n0.667311 0.359899 0.758178 P\n0.130341 0.671726 0.126816 O\n0.277857 0.790753 0.389849 O\n0.324977 0.346000 0.336284 O\n0.636451 0.754285 0.078542 O\n0.364164 0.248577 0.917568 O\n0.676941 0.658531 0.659457 O\n0.726984 0.210960 0.609103 O\n0.867941 0.332136 0.873820 O\n0.167324 0.906527 0.751783 F\n0.836480 0.087701 0.249141 F\n",
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],
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"formula_full": "Li3 V1 Cr1 P2 O8 F2",
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{
"id": "mp-1037665",
"created_at": "2022-09-04T14:39:58.033555Z",
"structure_string": "Y1 Mg30 Si1 O32\n1.0\n8.644583 0.000000 0.000000\n0.000000 8.644583 0.000000\n0.000000 0.000000 8.643715\nY Mg Si O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255242 0.255242 0.000000 Mg\n0.744758 0.255242 0.000000 Mg\n0.255242 0.744758 0.000000 Mg\n0.744758 0.744758 0.000000 Mg\n0.250844 0.250844 0.500000 Mg\n0.749156 0.250844 0.500000 Mg\n0.250844 0.749156 0.500000 Mg\n0.749156 0.749156 0.500000 Mg\n0.256329 0.000000 0.256296 Mg\n0.743671 0.000000 0.256296 Mg\n0.249586 0.500000 0.252015 Mg\n0.750414 0.500000 0.252015 Mg\n0.256329 0.000000 0.743704 Mg\n0.743671 0.000000 0.743704 Mg\n0.249586 0.500000 0.747985 Mg\n0.750414 0.500000 0.747985 Mg\n0.000000 0.256329 0.256296 Mg\n0.500000 0.249586 0.252015 Mg\n0.000000 0.743671 0.256296 Mg\n0.500000 0.750414 0.252015 Mg\n0.000000 0.256329 0.743704 Mg\n0.500000 0.249586 0.747985 Mg\n0.000000 0.743671 0.743704 Mg\n0.500000 0.750414 0.747985 Mg\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.258885 O\n0.500000 0.000000 0.251906 O\n0.000000 0.500000 0.251906 O\n0.500000 0.500000 0.260358 O\n0.000000 0.000000 0.741115 O\n0.500000 0.000000 0.748094 O\n0.000000 0.500000 0.748094 O\n0.500000 0.500000 0.739642 O\n0.250000 0.250000 0.248526 O\n0.750000 0.250000 0.248526 O\n0.250000 0.750000 0.248526 O\n0.750000 0.750000 0.248526 O\n0.250000 0.250000 0.751474 O\n0.750000 0.250000 0.751474 O\n0.250000 0.750000 0.751474 O\n0.750000 0.750000 0.751474 O\n0.257944 0.000000 0.000000 O\n0.742056 0.000000 0.000000 O\n0.239896 0.500000 0.000000 O\n0.760104 0.500000 0.000000 O\n0.250875 0.000000 0.500000 O\n0.749125 0.000000 0.500000 O\n0.248836 0.500000 0.500000 O\n0.751164 0.500000 0.500000 O\n0.000000 0.257944 0.000000 O\n0.500000 0.239896 0.000000 O\n0.000000 0.742056 0.000000 O\n0.500000 0.760104 0.000000 O\n0.000000 0.250875 0.500000 O\n0.500000 0.248836 0.500000 O\n0.000000 0.749125 0.500000 O\n0.500000 0.751164 0.500000 O\n",
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{
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"structure_string": "Sr3 Ca5 Ti3 Mn5 O24\n1.0\n7.699414 0.000000 0.000000\n0.000734 -7.731932 0.000000\n0.000950 -0.000488 -7.734299\nSr Ca Ti Mn O\n3 5 3 5 24\ndirect\n0.245572 0.751619 0.248377 Sr\n0.754477 0.751607 0.248510 Sr\n0.754993 0.751515 0.751422 Sr\n0.241890 0.247746 0.247725 Ca\n0.757943 0.247720 0.247688 Ca\n0.242697 0.752366 0.752237 Ca\n0.242088 0.247460 0.752437 Ca\n0.757778 0.247692 0.752387 Ca\n0.498571 0.495571 0.999156 Ti\n0.498549 0.002566 0.501516 Ti\n0.498503 0.497417 0.500887 Ti\n0.000519 0.001624 0.999436 Mn\n0.499104 0.001251 0.999588 Mn\n0.000266 0.497779 0.999294 Mn\n0.000261 0.002062 0.500795 Mn\n0.000259 0.497883 0.500757 Mn\n0.000504 0.007826 0.249872 O\n0.499207 0.005377 0.246706 O\n0.000227 0.492244 0.249683 O\n0.499241 0.495594 0.249683 O\n0.003690 0.004786 0.750026 O\n0.497926 0.003870 0.753231 O\n0.004034 0.495353 0.750311 O\n0.498411 0.496548 0.750251 O\n0.003827 0.750239 0.996278 O\n0.497691 0.753391 0.997579 O\n0.000552 0.250030 0.999408 O\n0.499160 0.246727 0.999126 O\n0.004121 0.750346 0.503701 O\n0.498187 0.750427 0.501887 O\n0.000258 0.249704 0.500512 O\n0.499180 0.249811 0.500889 O\n0.250050 0.004640 0.996320 O\n0.750093 0.007857 0.999524 O\n0.246666 0.496298 0.997836 O\n0.753380 0.494813 0.999251 O\n0.246652 0.003772 0.502099 O\n0.753364 0.005314 0.500742 O\n0.246681 0.496289 0.502093 O\n0.753429 0.494869 0.500783 O\n",
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{
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"structure_string": "Li8 V4 O8 F4\n1.0\n-0.020485 -4.029920 4.058831\n6.811873 2.016135 -0.033779\n-0.019148 4.029931 4.058808\nLi V O F\n8 4 8 4\ndirect\n0.507020 0.023899 0.994742 Li\n0.006674 0.023914 0.495044 Li\n0.826659 0.309422 0.171623 Li\n0.326314 0.309436 0.671923 Li\n0.172281 0.689849 0.827576 Li\n0.672512 0.689935 0.327529 Li\n0.661053 0.643487 0.839089 Li\n0.160822 0.643400 0.339135 Li\n0.003115 0.004110 0.001063 V\n0.830219 0.329222 0.665607 V\n0.502410 0.003785 0.500599 V\n0.330921 0.329547 0.166069 V\n0.248335 0.989430 0.753664 O\n0.748372 0.989557 0.253618 O\n0.584998 0.343904 0.913002 O\n0.084961 0.343776 0.413049 O\n0.756423 0.018473 0.747160 O\n0.256424 0.018847 0.246939 O\n0.076910 0.314859 0.919508 O\n0.576910 0.314485 0.419729 O\n0.922944 0.690522 0.077759 F\n0.422429 0.690402 0.577343 F\n0.910389 0.642811 0.588907 F\n0.410905 0.642932 0.089324 F\n",
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