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{
"id": "mp-867157",
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"structure_string": "Sm1 Cd1 Hg2\n1.0\n0.000000 3.652147 3.652147\n3.652147 0.000000 3.652147\n3.652147 3.652147 0.000000\nSm Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
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"structure_string": "Pr16 Cd4 Ni4\n1.0\n0.000000 7.049688 7.049688\n7.049688 0.000000 7.049688\n7.049688 7.049688 0.000000\nPr Cd Ni\n16 4 4\ndirect\n0.347285 0.347285 0.347285 Pr\n0.347285 0.347285 0.958144 Pr\n0.347285 0.958144 0.347285 Pr\n0.958144 0.347285 0.347285 Pr\n0.808952 0.191048 0.191048 Pr\n0.191048 0.808952 0.808952 Pr\n0.191048 0.808952 0.191048 Pr\n0.808952 0.191048 0.808952 Pr\n0.191048 0.191048 0.808952 Pr\n0.808952 0.808952 0.191048 Pr\n0.936568 0.563432 0.563432 Pr\n0.563432 0.936568 0.936568 Pr\n0.563432 0.936568 0.563432 Pr\n0.936568 0.563432 0.936568 Pr\n0.563432 0.563432 0.936568 Pr\n0.936568 0.936568 0.563432 Pr\n0.580303 0.580303 0.580303 Cd\n0.580303 0.580303 0.259090 Cd\n0.580303 0.259090 0.580303 Cd\n0.259090 0.580303 0.580303 Cd\n0.141322 0.141322 0.141322 Ni\n0.141322 0.141322 0.576033 Ni\n0.141322 0.576033 0.141322 Ni\n0.576033 0.141322 0.141322 Ni\n",
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"updated_at": "2021-11-28T01:37:47.389000Z",
"spacegroup": 216
},
{
"id": "mp-774311",
"created_at": "2022-09-04T14:47:01.559307Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n6.669476 7.266204 0.000000\n-6.669476 7.266204 0.000000\n0.000000 0.751081 9.779307\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.988094 0.513217 0.246976 Li\n0.023068 0.250441 0.386642 Li\n0.774756 0.563605 0.467454 Li\n0.771942 0.734587 0.179926 Li\n0.749559 0.976932 0.613358 Li\n0.627416 0.749107 0.809095 Li\n0.486783 0.011906 0.753024 Li\n0.436395 0.225244 0.532546 Li\n0.308289 0.919238 0.979965 Li\n0.265413 0.228058 0.820074 Li\n0.250893 0.372584 0.190905 Li\n0.080762 0.691711 0.020035 Li\n0.466355 0.533645 0.500000 Mn\n0.257185 0.973555 0.277573 Mn\n0.243750 0.756250 0.500000 Mn\n0.026445 0.742815 0.722427 Mn\n0.972011 0.247537 0.782320 V\n0.752708 0.247292 0.000000 V\n0.752463 0.027989 0.217680 V\n0.528241 0.471759 0.000000 V\n0.946492 0.816675 0.405475 P\n0.827334 0.946329 0.903039 P\n0.840384 0.548249 0.931715 P\n0.675815 0.340716 0.301737 P\n0.659284 0.324185 0.698263 P\n0.556091 0.837507 0.425321 P\n0.451751 0.159616 0.068285 P\n0.350137 0.687778 0.800500 P\n0.312222 0.649863 0.199500 P\n0.162493 0.443909 0.574679 P\n0.183325 0.053508 0.594525 P\n0.053671 0.172666 0.096961 P\n0.967780 0.872571 0.870050 O\n0.907354 0.824231 0.559255 O\n0.883748 0.611745 0.794058 O\n0.890480 0.953342 0.333935 O\n0.895198 0.692419 0.342256 O\n0.874847 0.389471 0.928930 O\n0.902194 0.601535 0.056263 O\n0.893997 0.163299 0.124801 O\n0.836701 0.106003 0.875199 O\n0.817368 0.310830 0.673758 O\n0.791386 0.910275 0.057429 O\n0.799116 0.405593 0.348389 O\n0.714975 0.912299 0.813146 O\n0.678128 0.580113 0.946925 O\n0.689170 0.182632 0.326242 O\n0.667237 0.377414 0.138398 O\n0.632716 0.879109 0.288204 O\n0.597296 0.904598 0.550574 O\n0.622586 0.332763 0.861602 O\n0.612448 0.462676 0.630817 O\n0.589100 0.676527 0.438942 O\n0.594407 0.200884 0.651611 O\n0.610529 0.125153 0.071070 O\n0.537324 0.387552 0.369183 O\n0.426760 0.807245 0.841492 O\n0.449820 0.581052 0.139453 O\n0.418948 0.550180 0.860547 O\n0.399539 0.873624 0.409434 O\n0.371802 0.675630 0.640904 O\n0.398465 0.097806 0.943737 O\n0.419887 0.321872 0.053075 O\n0.388255 0.116252 0.205942 O\n0.324370 0.628198 0.359096 O\n0.301373 0.800595 0.149591 O\n0.323473 0.410900 0.561058 O\n0.307581 0.104802 0.657744 O\n0.199405 0.698627 0.850409 O\n0.181811 0.894615 0.624402 O\n0.192755 0.573240 0.158508 O\n0.175769 0.092646 0.440745 O\n0.126376 0.600461 0.590566 O\n0.105385 0.818189 0.375598 O\n0.120891 0.367284 0.711796 O\n0.089725 0.208614 0.942571 O\n0.095402 0.402704 0.449426 O\n0.127429 0.032220 0.129950 O\n0.087701 0.285025 0.186854 O\n0.046658 0.109520 0.666065 O\n",
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"chemical_system": "Li-Mn-O-P-V",
"density": 2.884460699396281,
"density_atomic": 0.08440197526642391,
"volume": 947.8451155612341,
"volume_molar": 7.135070880735274,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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"energy": -595.8075466299999,
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"updated_at": "2021-11-28T01:37:45.844000Z",
"spacegroup": 5
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{
"id": "mp-1182611",
"created_at": "2022-09-04T14:47:05.272189Z",
"structure_string": "Mo6 Pb1 Se8\n1.0\n12.052479 3.616988 1.090983\n-6.423965 1.642337 4.859364\n-10.015288 -4.793129 5.015256\nMo Pb Se\n6 1 8\ndirect\n0.205316 0.815268 0.931170 Mo\n0.346285 0.649097 0.319700 Mo\n0.293434 0.229188 0.879948 Mo\n0.794684 0.184732 0.068830 Mo\n0.653715 0.350903 0.680299 Mo\n0.706566 0.770812 0.120052 Mo\n0.000000 0.000000 0.000000 Pb\n0.131132 0.322858 0.365918 Se\n0.463409 0.057297 0.300054 Se\n0.916530 0.280537 0.464851 Se\n0.868868 0.677142 0.634082 Se\n0.536591 0.942703 0.699946 Se\n0.083470 0.719463 0.535149 Se\n0.431247 0.696891 0.032766 Se\n0.568753 0.303109 0.967234 Se\n",
"nsites": 15,
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],
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"density": 6.313617239124661,
"density_atomic": 0.040319145432985086,
"volume": 372.0316945936186,
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"formula_full": "Mo6 Pb1 Se8",
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"formula_anonymous": "AB6C8",
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"spacegroup": 2
},
{
"id": "mp-754910",
"created_at": "2022-09-04T14:47:05.273263Z",
"structure_string": "Li2 Cr1 Ni1 O4\n1.0\n5.161381 -0.153863 -0.000020\n2.120550 4.708156 -0.000023\n-3.640977 -2.277156 2.867313\nLi Cr Ni O\n2 1 1 4\ndirect\n0.250000 0.750001 0.500000 Li\n0.499999 0.500001 0.000000 Li\n0.750003 0.249998 0.500000 Cr\n0.999999 0.000000 0.000000 Ni\n0.517762 0.017763 0.500000 O\n0.231072 0.231070 0.000001 O\n0.982236 0.482237 0.500001 O\n0.768928 0.768929 0.999998 O\n",
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"formula_full": "Li2 Cr1 Ni1 O4",
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{
"id": "mp-1037085",
"created_at": "2022-09-04T14:47:05.277934Z",
"structure_string": "Li1 Mg30 Co1 O32\n1.0\n8.501903 0.000000 0.000000\n0.000000 8.501903 0.000000\n0.000000 0.000000 8.510769\nLi Mg Co O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255165 0.255165 0.000000 Mg\n0.255165 0.744835 0.000000 Mg\n0.744835 0.255165 0.000000 Mg\n0.744835 0.744835 0.000000 Mg\n0.251170 0.251170 0.500000 Mg\n0.251170 0.748830 0.500000 Mg\n0.748830 0.251170 0.500000 Mg\n0.748830 0.748830 0.500000 Mg\n0.000000 0.251456 0.250822 Mg\n0.000000 0.748544 0.250822 Mg\n0.500000 0.253612 0.247177 Mg\n0.500000 0.746388 0.247177 Mg\n0.000000 0.251456 0.749178 Mg\n0.000000 0.748544 0.749178 Mg\n0.500000 0.253612 0.752823 Mg\n0.500000 0.746388 0.752823 Mg\n0.251456 0.000000 0.250822 Mg\n0.253612 0.500000 0.247177 Mg\n0.748544 0.000000 0.250822 Mg\n0.746388 0.500000 0.247177 Mg\n0.251456 0.000000 0.749178 Mg\n0.253612 0.500000 0.752823 Mg\n0.748544 0.000000 0.749178 Mg\n0.746388 0.500000 0.752823 Mg\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.247885 O\n0.000000 0.500000 0.249567 O\n0.500000 0.000000 0.249567 O\n0.500000 0.500000 0.255947 O\n0.000000 0.000000 0.752115 O\n0.000000 0.500000 0.750433 O\n0.500000 0.000000 0.750433 O\n0.500000 0.500000 0.744053 O\n0.249179 0.249179 0.249209 O\n0.249179 0.750821 0.249209 O\n0.750821 0.249179 0.249209 O\n0.750821 0.750821 0.249209 O\n0.249179 0.249179 0.750791 O\n0.249179 0.750821 0.750791 O\n0.750821 0.249179 0.750791 O\n0.750821 0.750821 0.750791 O\n0.000000 0.241429 0.000000 O\n0.000000 0.758571 0.000000 O\n0.500000 0.241435 0.000000 O\n0.500000 0.758565 0.000000 O\n0.000000 0.248327 0.500000 O\n0.000000 0.751673 0.500000 O\n0.500000 0.248127 0.500000 O\n0.500000 0.751873 0.500000 O\n0.241429 0.000000 0.000000 O\n0.241435 0.500000 0.000000 O\n0.758571 0.000000 0.000000 O\n0.758565 0.500000 0.000000 O\n0.248327 0.000000 0.500000 O\n0.248127 0.500000 0.500000 O\n0.751673 0.000000 0.500000 O\n0.751873 0.500000 0.500000 O\n",
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"formula_full": "Li1 Mg30 Co1 O32",
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{
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"structure_string": "Ti3 Cr17 Si12\n1.0\n0.000000 0.000000 4.637247\n-4.586940 4.586940 -2.318623\n-9.176970 -9.176970 0.000000\nTi Cr Si\n3 17 12\ndirect\n0.999714 0.500000 0.750000 Ti\n0.999364 0.500000 0.250000 Ti\n0.499626 0.500000 0.750000 Ti\n0.924471 0.844341 0.350060 Cr\n0.422068 0.844625 0.852370 Cr\n0.580130 0.155659 0.149940 Cr\n0.077442 0.155375 0.647630 Cr\n0.146516 0.296516 0.078909 Cr\n0.647832 0.296020 0.576263 Cr\n0.350000 0.703484 0.421091 Cr\n0.851812 0.703980 0.923737 Cr\n0.350000 0.703484 0.078909 Cr\n0.851812 0.703980 0.576263 Cr\n0.146516 0.296516 0.421091 Cr\n0.647832 0.296020 0.923737 Cr\n0.580130 0.155659 0.350060 Cr\n0.077442 0.155375 0.852370 Cr\n0.924471 0.844341 0.149940 Cr\n0.422068 0.844625 0.647630 Cr\n0.500600 0.500000 0.250000 Cr\n0.250313 0.000747 0.000664 Si\n0.749566 0.999253 0.499336 Si\n0.749566 0.999253 0.000664 Si\n0.250313 0.000747 0.499336 Si\n0.741167 0.500000 0.077936 Si\n0.248504 0.500000 0.574533 Si\n0.741167 0.500000 0.422064 Si\n0.248504 0.500000 0.925467 Si\n0.432969 0.845085 0.250000 Si\n0.925105 0.850011 0.750000 Si\n0.087883 0.154915 0.250000 Si\n0.575094 0.149989 0.750000 Si\n",
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{
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"structure_string": "Co6 O1 F11\n1.0\n3.327760 4.626085 0.000000\n-3.327760 4.626085 0.000000\n0.000000 2.714161 6.953557\nCo O F\n6 1 11\ndirect\n0.668595 0.648809 0.842189 Co\n0.671760 0.664095 0.333705 Co\n0.335905 0.328240 0.666295 Co\n0.351191 0.331405 0.157811 Co\n0.002279 0.997721 0.500000 Co\n0.978135 0.021865 0.000000 Co\n0.687003 0.312997 0.000000 O\n0.981920 0.362433 0.328964 F\n0.637567 0.018080 0.671036 F\n0.564407 0.565163 0.630594 F\n0.901501 0.897261 0.299614 F\n0.229196 0.231793 0.964745 F\n0.434837 0.435593 0.369406 F\n0.768207 0.770804 0.035255 F\n0.102739 0.098499 0.700386 F\n0.368206 0.973460 0.330475 F\n0.026540 0.631794 0.669525 F\n0.290015 0.709985 0.000000 F\n",
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{
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