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{
"id": "mp-7812",
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{
"id": "mp-776428",
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"structure_string": "Li4 Ni4 B4 O12\n1.0\n-0.204209 0.000001 3.093446\n8.961477 -0.000012 0.287694\n-0.000012 9.419123 0.000004\nLi Ni B O\n4 4 4 12\ndirect\n0.246103 0.131933 0.709224 Li\n0.253863 0.368058 0.209202 Li\n0.746102 0.631933 0.790777 Li\n0.753861 0.868058 0.290797 Li\n0.751888 0.219168 0.939507 Ni\n0.251884 0.719169 0.560491 Ni\n0.748134 0.280865 0.439436 Ni\n0.248138 0.780863 0.060564 Ni\n0.249391 0.102650 0.202631 B\n0.250534 0.397340 0.702616 B\n0.749393 0.602650 0.297369 B\n0.750536 0.897340 0.797385 B\n0.735785 0.049234 0.798615 O\n0.764165 0.450770 0.298560 O\n0.235784 0.549237 0.701386 O\n0.264164 0.950767 0.201440 O\n0.236577 0.177787 0.332372 O\n0.263490 0.322200 0.832382 O\n0.736582 0.677788 0.167628 O\n0.763490 0.822199 0.667618 O\n0.250001 0.191656 0.080153 O\n0.250067 0.308339 0.580129 O\n0.750000 0.691658 0.419848 O\n0.750072 0.808337 0.919871 O\n",
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"formula_full": "Li4 Ni4 B4 O12",
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"spacegroup": 14
},
{
"id": "mp-604430",
"created_at": "2022-09-04T14:41:29.803040Z",
"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n4.986549 0.000000 0.000000\n0.000000 8.427324 0.000000\n0.000000 0.000000 11.909818\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.930314 0.969650 0.386376 Li\n0.930314 0.530350 0.886376 Li\n0.430314 0.030350 0.613624 Li\n0.430314 0.469650 0.113624 Li\n0.447230 0.690829 0.735741 Al\n0.947230 0.190829 0.764259 Al\n0.447230 0.809171 0.235741 Al\n0.947230 0.309171 0.264259 Al\n0.857632 0.664075 0.286277 Si\n0.357632 0.335925 0.713723 Si\n0.357632 0.164075 0.213723 Si\n0.857632 0.835925 0.786277 Si\n0.231895 0.796249 0.499394 H\n0.465063 0.155091 0.437237 H\n0.965063 0.844909 0.562763 H\n0.731895 0.296249 0.000606 H\n0.731895 0.203751 0.500606 H\n0.465063 0.344909 0.937237 H\n0.965063 0.655091 0.062763 H\n0.231895 0.703751 0.999394 H\n0.653552 0.718594 0.859618 O\n0.159330 0.343994 0.829625 O\n0.659330 0.656006 0.170375 O\n0.653552 0.781406 0.359618 O\n0.127331 0.612730 0.024518 O\n0.615278 0.277931 0.233210 O\n0.115278 0.777931 0.266790 O\n0.153552 0.218594 0.640382 O\n0.452274 0.507030 0.669167 O\n0.153552 0.281406 0.140382 O\n0.452274 0.992970 0.169167 O\n0.115278 0.722069 0.766790 O\n0.952274 0.007030 0.830833 O\n0.627331 0.112730 0.475482 O\n0.659330 0.843994 0.670375 O\n0.615278 0.222069 0.733210 O\n0.159330 0.156006 0.329625 O\n0.127331 0.887270 0.524518 O\n0.627331 0.387270 0.975482 O\n0.952274 0.492970 0.330833 O\n",
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"formula_full": "Li4 Al4 Si4 H8 O20",
"formula_reduced": "LiAlSiH2O5",
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"energy": -270.05458186,
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"spacegroup": 33
},
{
"id": "mp-1219550",
"created_at": "2022-09-04T14:41:24.423294Z",
"structure_string": "Sb4 H4 C8 O20\n1.0\n6.029796 0.000000 0.000000\n0.000000 6.496330 0.000000\n0.000000 0.000000 11.375648\nSb H C O\n4 4 8 20\ndirect\n0.072371 0.016012 0.499928 Sb\n0.572371 0.483988 0.500072 Sb\n0.427629 0.983988 0.999928 Sb\n0.927629 0.516012 0.000072 Sb\n0.603220 0.102771 0.464465 H\n0.103220 0.397229 0.535535 H\n0.896780 0.897229 0.964465 H\n0.396780 0.602771 0.035535 H\n0.144293 0.051990 0.226495 C\n0.644293 0.448010 0.773505 C\n0.355707 0.948010 0.726495 C\n0.855707 0.551990 0.273505 C\n0.355842 0.948708 0.273260 C\n0.855842 0.551292 0.726740 C\n0.144158 0.051292 0.773260 C\n0.644158 0.448708 0.226740 C\n0.997653 0.103156 0.299651 O\n0.497653 0.396844 0.700349 O\n0.502347 0.896844 0.799651 O\n0.002347 0.603156 0.200349 O\n0.502487 0.894194 0.201106 O\n0.002487 0.605806 0.798894 O\n0.997513 0.105806 0.701106 O\n0.497513 0.394194 0.298894 O\n0.710667 0.200837 0.498263 O\n0.210667 0.299163 0.501737 O\n0.789333 0.799163 0.998263 O\n0.289333 0.700837 0.001737 O\n0.133213 0.082983 0.115639 O\n0.633213 0.417017 0.884361 O\n0.366787 0.917017 0.615639 O\n0.866787 0.582983 0.384361 O\n0.372274 0.927248 0.385416 O\n0.872274 0.572752 0.614584 O\n0.127726 0.072752 0.885416 O\n0.627726 0.427248 0.114584 O\n",
"nsites": 36,
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"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sb",
"density": 3.3804859752535155,
"density_atomic": 0.08078963727928226,
"volume": 445.6017035396674,
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"formula_full": "Sb4 H4 C8 O20",
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"formula_anonymous": "ABC2D5",
"energy": -258.68537562,
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"updated_at": "2021-11-28T01:35:19.430000Z",
"spacegroup": 19
},
{
"id": "mp-1245317",
"created_at": "2022-09-04T14:41:24.483422Z",
"structure_string": "Zn50 S50\n1.0\n13.025911 -0.795588 -0.023757\n-0.793356 13.466617 0.123118\n-0.049086 0.116378 13.773969\nZn S\n50 50\ndirect\n0.556755 0.949967 0.330781 Zn\n0.321818 0.617173 0.747905 Zn\n0.396560 0.826661 0.575321 Zn\n0.080659 0.273140 0.366948 Zn\n0.383369 0.219394 0.713834 Zn\n0.071910 0.047301 0.716481 Zn\n0.506359 0.313879 0.106709 Zn\n0.818482 0.740308 0.309815 Zn\n0.944936 0.418990 0.578677 Zn\n0.384670 0.190020 0.984613 Zn\n0.013038 0.000075 0.331448 Zn\n0.101500 0.123936 0.104297 Zn\n0.517246 0.888859 0.731616 Zn\n0.878042 0.180383 0.189953 Zn\n0.089980 0.189285 0.824844 Zn\n0.173825 0.703609 0.431244 Zn\n0.358164 0.970484 0.720529 Zn\n0.681183 0.532771 0.907895 Zn\n0.868826 0.192882 0.015154 Zn\n0.647118 0.108857 0.819956 Zn\n0.717936 0.908396 0.523213 Zn\n0.646190 0.663129 0.244313 Zn\n0.414523 0.610076 0.984852 Zn\n0.434073 0.942711 0.896519 Zn\n0.892562 0.925175 0.919205 Zn\n0.901199 0.149257 0.518588 Zn\n0.764918 0.456165 0.143886 Zn\n0.050315 0.862711 0.144479 Zn\n0.637404 0.660892 0.651560 Zn\n0.866378 0.042382 0.789182 Zn\n0.330354 0.015145 0.223107 Zn\n0.730265 0.821188 0.162848 Zn\n0.911633 0.628481 0.739028 Zn\n0.054195 0.602343 0.242923 Zn\n0.235557 0.462553 0.455839 Zn\n0.847835 0.380434 0.834212 Zn\n0.452984 0.533194 0.173175 Zn\n0.147317 0.805192 0.651264 Zn\n0.725516 0.805828 0.873831 Zn\n0.743570 0.169734 0.679138 Zn\n0.386332 0.399647 0.523147 Zn\n0.191342 0.991709 0.934435 Zn\n0.902083 0.647252 0.061897 Zn\n0.960413 0.739329 0.533553 Zn\n0.245431 0.736450 0.020676 Zn\n0.448873 0.825888 0.173400 Zn\n0.584313 0.397210 0.668971 Zn\n0.577403 0.285592 0.944924 Zn\n0.773035 0.583214 0.503433 Zn\n0.606020 0.095876 0.124373 Zn\n0.267740 0.619848 0.901486 S\n0.817491 0.280221 0.563304 S\n0.192702 0.937261 0.767962 S\n0.963574 0.478336 0.741565 S\n0.736238 0.661957 0.788832 S\n0.163851 0.260240 0.217713 S\n0.450536 0.122986 0.838957 S\n0.703138 0.004383 0.391731 S\n0.812907 0.783186 0.017289 S\n0.664875 0.382550 0.818637 S\n0.237696 0.295670 0.739455 S\n0.056727 0.060421 0.544734 S\n0.426560 0.490743 0.737115 S\n0.608281 0.919557 0.870310 S\n0.574154 0.582838 0.022842 S\n0.081737 0.703806 0.098526 S\n0.874151 0.589505 0.229639 S\n0.351553 0.405069 0.091295 S\n0.205168 0.168037 0.966020 S\n0.614511 0.526837 0.556108 S\n0.201271 0.395493 0.149640 S\n0.835879 0.492363 0.992556 S\n0.572390 0.805448 0.601347 S\n0.201074 0.143909 0.515399 S\n0.349377 0.382432 0.827176 S\n0.919246 0.228245 0.857876 S\n0.315771 0.905665 0.015262 S\n0.647574 0.341726 0.224142 S\n0.110772 0.838105 0.477161 S\n0.435462 0.136056 0.140123 S\n0.794567 0.760221 0.474219 S\n0.910074 0.880717 0.243296 S\n0.396975 0.999178 0.556894 S\n0.699769 0.198788 0.243159 S\n0.197944 0.582817 0.333680 S\n0.294501 0.057754 0.450572 S\n0.362934 0.676491 0.139122 S\n0.271778 0.698055 0.610673 S\n0.937607 0.565508 0.484182 S\n0.482999 0.276202 0.586409 S\n0.601223 0.921791 0.139816 S\n0.977153 0.782051 0.699068 S\n0.686939 0.159027 0.982436 S\n0.153257 0.003991 0.222634 S\n0.092272 0.357234 0.504836 S\n0.554770 0.528649 0.301721 S\n0.033201 0.970056 0.012554 S\n0.829225 0.016093 0.622588 S\n0.389918 0.890626 0.316695 S\n0.944065 0.148822 0.347296 S\n",
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{
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"structure_string": "Li56 V8 N32\n1.0\n9.606056 0.000000 0.000000\n0.000000 9.606056 0.000000\n0.000000 0.000000 9.606056\nLi V N\n56 8 32\ndirect\n0.864224 0.380234 0.396013 Li\n0.364224 0.119766 0.603987 Li\n0.135776 0.880234 0.103987 Li\n0.119766 0.603987 0.364224 Li\n0.103987 0.135776 0.880234 Li\n0.603987 0.364224 0.119766 Li\n0.380234 0.396013 0.864224 Li\n0.396013 0.864224 0.380234 Li\n0.880234 0.103987 0.135776 Li\n0.619766 0.896013 0.635776 Li\n0.896013 0.635776 0.619766 Li\n0.635776 0.619766 0.896013 Li\n0.135776 0.619766 0.603987 Li\n0.635776 0.880234 0.396013 Li\n0.864224 0.119766 0.896013 Li\n0.880234 0.396013 0.635776 Li\n0.896013 0.864224 0.119766 Li\n0.396013 0.635776 0.880234 Li\n0.619766 0.603987 0.135776 Li\n0.603987 0.135776 0.619766 Li\n0.119766 0.896013 0.864224 Li\n0.380234 0.103987 0.364224 Li\n0.103987 0.364224 0.380234 Li\n0.869185 0.629914 0.115731 Li\n0.364224 0.380234 0.103987 Li\n0.129914 0.115731 0.630815 Li\n0.370086 0.884269 0.130815 Li\n0.115731 0.630815 0.129914 Li\n0.130815 0.370086 0.884269 Li\n0.630815 0.129914 0.115731 Li\n0.384269 0.369185 0.629914 Li\n0.369185 0.629914 0.384269 Li\n0.884269 0.130815 0.370086 Li\n0.615731 0.869185 0.870086 Li\n0.869185 0.870086 0.615731 Li\n0.870086 0.615731 0.869185 Li\n0.370086 0.615731 0.630815 Li\n0.870086 0.884269 0.369185 Li\n0.629914 0.115731 0.869185 Li\n0.884269 0.369185 0.870086 Li\n0.133169 0.133169 0.133169 Li\n0.366831 0.866831 0.633169 Li\n0.633169 0.366831 0.866831 Li\n0.866831 0.633169 0.366831 Li\n0.866831 0.866831 0.866831 Li\n0.633169 0.133169 0.366831 Li\n0.366831 0.633169 0.133169 Li\n0.133169 0.366831 0.633169 Li\n0.129914 0.384269 0.130815 Li\n0.130815 0.129914 0.384269 Li\n0.384269 0.130815 0.129914 Li\n0.115731 0.869185 0.629914 Li\n0.630815 0.370086 0.615731 Li\n0.615731 0.630815 0.370086 Li\n0.369185 0.870086 0.884269 Li\n0.629914 0.384269 0.369185 Li\n0.370234 0.129766 0.870234 V\n0.129766 0.870234 0.370234 V\n0.870234 0.370234 0.129766 V\n0.629766 0.629766 0.629766 V\n0.629766 0.870234 0.129766 V\n0.870234 0.129766 0.629766 V\n0.129766 0.629766 0.870234 V\n0.370234 0.370234 0.370234 V\n0.985358 0.259636 0.021960 N\n0.485358 0.240364 0.978040 N\n0.014642 0.759636 0.478040 N\n0.240364 0.978040 0.485358 N\n0.478040 0.014642 0.759636 N\n0.978040 0.485358 0.240364 N\n0.259636 0.021960 0.985358 N\n0.021960 0.985358 0.259636 N\n0.759636 0.478040 0.014642 N\n0.740364 0.521960 0.514642 N\n0.521960 0.514642 0.740364 N\n0.514642 0.740364 0.521960 N\n0.014642 0.740364 0.978040 N\n0.514642 0.759636 0.021960 N\n0.985358 0.240364 0.521960 N\n0.759636 0.021960 0.514642 N\n0.521960 0.985358 0.240364 N\n0.021960 0.514642 0.759636 N\n0.740364 0.978040 0.014642 N\n0.978040 0.014642 0.740364 N\n0.240364 0.521960 0.985358 N\n0.259636 0.478040 0.485358 N\n0.478040 0.485358 0.259636 N\n0.485358 0.259636 0.478040 N\n0.260460 0.239540 0.760460 N\n0.239540 0.760460 0.260460 N\n0.760460 0.260460 0.239540 N\n0.739540 0.739540 0.739540 N\n0.739540 0.760460 0.239540 N\n0.760460 0.239540 0.739540 N\n0.239540 0.739540 0.760460 N\n0.260460 0.260460 0.260460 N\n",
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"elements": [
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},
{
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{
"id": "mp-753539",
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"structure_string": "Sb4 O4 F4\n1.0\n4.077254 0.000000 0.000000\n0.000000 7.083872 0.000000\n0.000000 0.000000 8.388260\nSb O F\n4 4 4\ndirect\n0.377449 0.132134 0.118710 Sb\n0.877449 0.367866 0.618710 Sb\n0.377449 0.632134 0.381290 Sb\n0.877449 0.867866 0.881290 Sb\n0.746139 0.126270 0.961281 O\n0.246139 0.373730 0.461281 O\n0.746139 0.626270 0.538719 O\n0.246139 0.873730 0.038719 O\n0.162701 0.997447 0.720583 F\n0.662701 0.502553 0.220583 F\n0.162701 0.497447 0.779417 F\n0.662701 0.002553 0.279417 F\n",
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{
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{
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]
}