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{
"id": "mp-1227715",
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"structure_string": "Ba1 Sr3 Zr4 Se12\n1.0\n4.020983 0.000000 0.000000\n0.000000 9.041970 0.000000\n0.000000 0.006057 14.826344\nBa Sr Zr Se\n1 3 4 12\ndirect\n0.500000 0.932313 0.823492 Ba\n0.500000 0.436431 0.676077 Sr\n0.000000 0.062688 0.178555 Sr\n0.000000 0.563570 0.322258 Sr\n0.500000 0.665939 0.060341 Zr\n0.500000 0.169882 0.441506 Zr\n0.000000 0.333718 0.942615 Zr\n0.000000 0.830213 0.555618 Zr\n0.500000 0.660863 0.486867 Se\n0.500000 0.164254 0.012378 Se\n0.000000 0.338436 0.510961 Se\n0.000000 0.838248 0.995153 Se\n0.500000 0.525004 0.893326 Se\n0.500000 0.021377 0.606078 Se\n0.000000 0.476013 0.109067 Se\n0.000000 0.978623 0.391510 Se\n0.500000 0.790843 0.218990 Se\n0.500000 0.291270 0.281970 Se\n0.000000 0.221242 0.780919 Se\n0.000000 0.699073 0.712319 Se\n",
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{
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"structure_string": "La3 Cd1 Fe4 O12\n1.0\n7.917021 0.000000 0.000000\n0.000000 5.555835 0.000000\n0.000000 0.047832 5.560641\nLa Cd Fe O\n3 1 4 12\ndirect\n0.000000 0.009198 0.970858 La\n0.500000 0.507396 0.528929 La\n0.500000 0.992986 0.031272 La\n0.000000 0.491889 0.472835 Cd\n0.244642 0.502630 0.003035 Fe\n0.754678 0.997585 0.498813 Fe\n0.755358 0.502630 0.003035 Fe\n0.245322 0.997585 0.498813 Fe\n0.000000 0.579732 0.039564 O\n0.000000 0.901753 0.513990 O\n0.500000 0.424527 0.978922 O\n0.500000 0.079596 0.496625 O\n0.216546 0.210568 0.210297 O\n0.799989 0.285580 0.712970 O\n0.709010 0.784091 0.783053 O\n0.303210 0.726006 0.275334 O\n0.290990 0.784091 0.783053 O\n0.696790 0.726006 0.275334 O\n0.783454 0.210568 0.210297 O\n0.200011 0.285580 0.712970 O\n",
"nsites": 20,
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"volume": 244.5884775730722,
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"formula_full": "La3 Cd1 Fe4 O12",
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"updated_at": "2021-11-28T01:37:45.193000Z",
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{
"id": "mp-1233423",
"created_at": "2022-09-04T14:46:52.338122Z",
"structure_string": "Ca1 Al4 Tl4 O12\n1.0\n5.633848 -0.016075 0.000000\n-0.028310 6.552596 0.000000\n0.000000 0.000000 7.399843\nCa Al Tl O\n1 4 4 12\ndirect\n0.746781 0.692104 0.250000 Ca\n0.107998 0.449277 0.997826 Al\n0.107998 0.449277 0.502174 Al\n0.405822 0.929324 0.984489 Al\n0.405822 0.929324 0.515511 Al\n0.835800 0.103262 0.750000 Tl\n0.606822 0.595266 0.750000 Tl\n0.537665 0.273597 0.250000 Tl\n0.998637 0.087708 0.250000 Tl\n0.099239 0.486229 0.250000 O\n0.269636 0.198228 0.471868 O\n0.269636 0.198228 0.028132 O\n0.298442 0.667061 0.956936 O\n0.298442 0.667061 0.543064 O\n0.420708 0.917044 0.250000 O\n0.408632 0.002861 0.750000 O\n0.762865 0.436419 0.009376 O\n0.762865 0.436419 0.490624 O\n0.739357 0.887409 0.970112 O\n0.739357 0.887409 0.529888 O\n0.052474 0.381494 0.750000 O\n",
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"elements": [
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"volume": 273.17167762522774,
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"formula_full": "Ca1 Al4 Tl4 O12",
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"updated_at": "2021-11-28T01:37:39.267000Z",
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{
"id": "mp-779315",
"created_at": "2022-09-04T14:46:52.583534Z",
"structure_string": "V8 O8 F8\n1.0\n3.098341 0.000000 0.000000\n0.000000 4.754187 0.000000\n0.000000 1.261614 18.943044\nV O F\n8 8 8\ndirect\n0.000000 0.992447 0.250385 V\n0.000000 0.954909 0.999369 V\n0.000000 0.001650 0.499734 V\n0.000000 0.015622 0.749782 V\n0.500000 0.482041 0.125243 V\n0.500000 0.550504 0.875560 V\n0.500000 0.498169 0.375118 V\n0.500000 0.506506 0.624552 V\n0.500000 0.798514 0.949986 O\n0.000000 0.715282 0.824011 O\n0.000000 0.684990 0.076939 O\n0.000000 0.703359 0.574680 O\n0.000000 0.696970 0.325614 O\n0.000000 0.287634 0.175232 O\n0.000000 0.299338 0.425146 O\n0.000000 0.308556 0.674872 O\n0.500000 0.794534 0.201606 F\n0.500000 0.804603 0.451099 F\n0.500000 0.813921 0.701301 F\n0.000000 0.302441 0.924391 F\n0.500000 0.188522 0.046057 F\n0.500000 0.192249 0.298952 F\n0.500000 0.197589 0.548996 F\n0.500000 0.209652 0.801376 F\n",
"nsites": 24,
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"elements": [
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"density": 4.0914351350229285,
"density_atomic": 0.08601139659472756,
"volume": 279.0327904229285,
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"formula_full": "V8 O8 F8",
"formula_reduced": "VOF",
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"energy": -194.79542291,
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"spacegroup": 6
},
{
"id": "mp-778661",
"created_at": "2022-09-04T14:46:52.623460Z",
"structure_string": "Li2 Cu10 P4 O16\n1.0\n6.205273 0.000000 0.000000\n0.000000 5.662166 0.000000\n0.000000 0.136100 10.340679\nLi Cu P O\n2 10 4 16\ndirect\n0.000000 0.141486 0.246362 Li\n0.500000 0.854130 0.495621 Li\n0.000000 0.250082 0.733507 Cu\n0.799955 0.350229 0.489008 Cu\n0.714000 0.358103 0.000062 Cu\n0.715027 0.637042 0.236505 Cu\n0.743359 0.650271 0.751526 Cu\n0.500000 0.740830 0.989065 Cu\n0.256641 0.650271 0.751526 Cu\n0.284973 0.637042 0.236505 Cu\n0.200045 0.350229 0.489008 Cu\n0.286000 0.358103 0.000062 Cu\n0.000000 0.856635 0.005793 P\n0.000000 0.824469 0.499735 P\n0.500000 0.164997 0.259276 P\n0.500000 0.159327 0.747953 P\n0.000000 0.840241 0.649508 O\n0.000000 0.076930 0.434782 O\n0.000000 0.835390 0.156297 O\n0.000000 0.115403 0.957595 O\n0.788855 0.698865 0.451541 O\n0.803026 0.715090 0.950143 O\n0.710756 0.288282 0.206057 O\n0.699135 0.305022 0.697834 O\n0.500000 0.143383 0.898079 O\n0.500000 0.911364 0.686146 O\n0.500000 0.171124 0.409515 O\n0.500000 0.908398 0.208005 O\n0.300865 0.305022 0.697834 O\n0.289244 0.288282 0.206057 O\n0.211145 0.698865 0.451541 O\n0.196974 0.715090 0.950143 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.704006463572832,
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"volume": 363.3227120446872,
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"formula_full": "Li2 Cu10 P4 O16",
"formula_reduced": "LiCu5(PO4)2",
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"updated_at": "2021-11-28T01:37:38.089000Z",
"spacegroup": 6
},
{
"id": "mp-1236065",
"created_at": "2022-09-04T14:46:52.695175Z",
"structure_string": "Li1 Cd4 Tc4 O12\n1.0\n5.597283 0.048737 -0.001174\n0.049621 5.534816 0.010841\n-0.001962 0.015848 7.956142\nLi Cd Tc O\n1 4 4 12\ndirect\n0.786502 0.665393 0.249084 Li\n0.447572 0.415681 0.247293 Cd\n0.995714 0.070692 0.247367 Cd\n0.500949 0.452914 0.752266 Cd\n0.016077 0.969985 0.753767 Cd\n0.008775 0.508119 0.987516 Tc\n0.505767 0.992861 0.505545 Tc\n0.010358 0.507262 0.513819 Tc\n0.505623 0.993740 0.996653 Tc\n0.815941 0.813120 0.044263 O\n0.707159 0.307662 0.450748 O\n0.210779 0.203293 0.555491 O\n0.306545 0.702454 0.937182 O\n0.207216 0.201920 0.948680 O\n0.308248 0.702468 0.555820 O\n0.817971 0.815973 0.452607 O\n0.709909 0.305460 0.050893 O\n0.404233 0.979545 0.251302 O\n0.077389 0.487087 0.251468 O\n0.614813 0.029237 0.749071 O\n0.899603 0.529900 0.749167 O\n",
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"formula_full": "Li1 Cd4 Tc4 O12",
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{
"id": "mp-777431",
"created_at": "2022-09-04T14:46:52.806919Z",
"structure_string": "Li6 Mn2 Fe4 B6 O18\n1.0\n3.150825 0.000000 0.000000\n0.000000 8.259930 0.000000\n0.000000 0.003749 14.288938\nLi Mn Fe B O\n6 2 4 6 18\ndirect\n0.500000 0.708204 0.991170 Li\n0.500000 0.660016 0.357628 Li\n0.500000 0.635273 0.650828 Li\n0.500000 0.206004 0.491494 Li\n0.500000 0.159034 0.858173 Li\n0.500000 0.133422 0.150397 Li\n0.000000 0.325835 0.314007 Mn\n0.000000 0.308551 0.680052 Mn\n0.000000 0.860951 0.503719 Fe\n0.000000 0.823877 0.815154 Fe\n0.000000 0.811200 0.180127 Fe\n0.000000 0.364264 0.004073 Fe\n0.500000 0.997643 0.666749 B\n0.000000 0.000379 0.000103 B\n0.500000 0.997780 0.333104 B\n0.500000 0.502260 0.165400 B\n0.000000 0.501064 0.500611 B\n0.500000 0.501158 0.834786 B\n0.500000 0.986371 0.430336 O\n0.500000 0.981081 0.763787 O\n0.500000 0.861743 0.609175 O\n0.500000 0.858318 0.278622 O\n0.000000 0.848889 0.957427 O\n0.500000 0.656252 0.125874 O\n0.500000 0.652458 0.791558 O\n0.000000 0.638207 0.443769 O\n0.000000 0.518408 0.597433 O\n0.500000 0.489894 0.931942 O\n0.500000 0.485870 0.262620 O\n0.500000 0.364501 0.109015 O\n0.500000 0.361401 0.780912 O\n0.000000 0.347076 0.460545 O\n0.500000 0.151273 0.626368 O\n0.500000 0.148624 0.290260 O\n0.000000 0.140257 0.945460 O\n0.000000 0.012459 0.097327 O\n",
"nsites": 36,
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"formula_full": "Li6 Mn2 Fe4 B6 O18",
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{
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"created_at": "2022-09-04T14:46:53.501975Z",
"structure_string": "Li12 V1 Cr3 P4 C4 O28\n1.0\n6.488313 0.000000 0.000000\n0.000000 8.600119 0.000000\n0.000000 0.793070 9.978988\nLi V Cr P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.910215 0.620636 Li\n0.000000 0.908339 0.119834 Li\n0.224554 0.726144 0.876480 Li\n0.775446 0.726144 0.876480 Li\n0.225157 0.725145 0.376203 Li\n0.774843 0.725145 0.376203 Li\n0.721721 0.274000 0.623023 Li\n0.278279 0.274000 0.623023 Li\n0.723213 0.274690 0.124266 Li\n0.276787 0.274690 0.124266 Li\n0.500000 0.092390 0.879172 Li\n0.500000 0.094180 0.379337 Li\n0.000000 0.329787 0.396267 V\n0.500000 0.664841 0.607256 Cr\n0.500000 0.664111 0.108854 Cr\n0.000000 0.334733 0.892071 Cr\n0.000000 0.588763 0.640857 P\n0.000000 0.586799 0.142791 P\n0.500000 0.411076 0.858316 P\n0.500000 0.410032 0.359285 P\n0.500000 0.968707 0.647096 C\n0.500000 0.968854 0.147485 C\n0.000000 0.031620 0.851680 C\n0.000000 0.035212 0.350467 C\n0.500000 0.935834 0.523731 O\n0.000000 0.886450 0.822069 O\n0.500000 0.934968 0.023846 O\n0.500000 0.854590 0.741971 O\n0.000000 0.889923 0.322815 O\n0.500000 0.855473 0.242633 O\n0.187046 0.689069 0.586426 O\n0.812954 0.689069 0.586426 O\n0.186381 0.687927 0.088447 O\n0.813619 0.687927 0.088447 O\n0.500000 0.578211 0.905459 O\n0.000000 0.576813 0.796352 O\n0.500000 0.577888 0.405953 O\n0.000000 0.572411 0.299392 O\n0.500000 0.420657 0.702706 O\n0.000000 0.423037 0.591358 O\n0.500000 0.421350 0.203395 O\n0.000000 0.421386 0.094200 O\n0.312959 0.311815 0.913721 O\n0.687041 0.311815 0.913721 O\n0.684322 0.309743 0.415031 O\n0.315678 0.309743 0.415031 O\n0.000000 0.142351 0.755046 O\n0.500000 0.111724 0.679761 O\n0.000000 0.146267 0.254354 O\n0.000000 0.066978 0.974519 O\n0.500000 0.112163 0.179118 O\n0.000000 0.074801 0.472724 O\n",
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},
{
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"structure_string": "Mn6 O10 F2\n1.0\n3.016235 0.000000 0.000000\n0.000000 6.429207 0.000000\n0.000000 3.207466 9.654072\nMn O F\n6 10 2\ndirect\n0.000000 0.992987 0.014325 Mn\n0.500000 0.813191 0.339547 Mn\n0.500000 0.501016 0.999468 Mn\n0.000000 0.664827 0.667967 Mn\n0.000000 0.347913 0.328415 Mn\n0.500000 0.173704 0.652220 Mn\n0.500000 0.933186 0.136718 O\n0.000000 0.305521 0.998897 O\n0.000000 0.696819 0.998544 O\n0.000000 0.359146 0.666073 O\n0.500000 0.735215 0.538952 O\n0.500000 0.397501 0.201807 O\n0.500000 0.268889 0.457046 O\n0.500000 0.602293 0.795391 O\n0.000000 0.974567 0.666779 O\n0.000000 0.635483 0.335110 O\n0.000000 0.031898 0.333849 F\n0.500000 0.065846 0.868892 F\n",
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