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{
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{
"id": "mp-1100585",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.900827 0.000000 0.000000\n0.000000 9.825353 0.000000\n0.000000 1.664098 10.275288\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.002091 0.269649 Li\n0.500000 0.006856 0.725576 Li\n0.000000 0.748461 0.380621 Li\n0.000000 0.746698 0.863453 Li\n0.500000 0.498052 0.504682 Li\n0.500000 0.495554 0.998200 Li\n0.000000 0.249796 0.133992 Li\n0.000000 0.253535 0.623648 Li\n0.000000 0.000110 0.499244 Li\n0.000000 0.001774 0.001586 Mn\n0.500000 0.743432 0.130347 Mn\n0.500000 0.767956 0.607635 Co\n0.000000 0.482877 0.258066 Co\n0.000000 0.507378 0.747342 Co\n0.500000 0.230013 0.391809 Co\n0.500000 0.253997 0.868891 Co\n0.500000 0.110692 0.058256 O\n0.500000 0.137095 0.555513 O\n0.000000 0.855130 0.184710 O\n0.000000 0.864534 0.684881 O\n0.500000 0.624088 0.293368 O\n0.500000 0.615231 0.811732 O\n0.000000 0.363860 0.923513 O\n0.000000 0.379535 0.424561 O\n0.500000 0.866555 0.445946 O\n0.500000 0.876042 0.959150 O\n0.000000 0.635927 0.572588 O\n0.000000 0.637530 0.070642 O\n0.500000 0.389868 0.690410 O\n0.500000 0.383383 0.184175 O\n0.000000 0.133397 0.315591 O\n0.000000 0.138555 0.820223 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1433326",
"created_at": "2022-09-04T14:42:16.415736Z",
"structure_string": "Y1 Ni1 O3\n1.0\n3.756882 0.000000 0.000000\n0.000000 3.756882 0.000000\n0.000000 0.000000 3.756882\nY Ni O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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},
{
"id": "mp-559139",
"created_at": "2022-09-04T14:42:16.420474Z",
"structure_string": "H32 C12 N8 O4\n1.0\n6.111678 0.000000 0.000000\n0.000000 8.815983 0.000000\n0.000000 5.654716 8.904338\nH C N O\n32 12 8 4\ndirect\n0.248743 0.219149 0.042540 H\n0.946153 0.175845 0.370213 H\n0.046722 0.529444 0.378922 H\n0.999467 0.199234 0.964300 H\n0.953278 0.470556 0.621078 H\n0.344043 0.060893 0.839094 H\n0.446153 0.824155 0.129787 H\n0.818963 0.703473 0.737918 H\n0.398668 0.011993 0.636985 H\n0.898668 0.988007 0.863015 H\n0.053847 0.824155 0.629787 H\n0.181037 0.296527 0.262082 H\n0.453278 0.529444 0.878922 H\n0.601332 0.988007 0.363015 H\n0.000533 0.800766 0.035700 H\n0.258430 0.627034 0.734853 H\n0.251257 0.219149 0.542540 H\n0.741570 0.372966 0.265147 H\n0.553847 0.175845 0.870213 H\n0.748743 0.780851 0.457460 H\n0.681037 0.703473 0.237918 H\n0.546722 0.470556 0.121078 H\n0.844043 0.939107 0.660906 H\n0.318963 0.296527 0.762082 H\n0.500533 0.199234 0.464300 H\n0.655957 0.939107 0.160906 H\n0.241570 0.627034 0.234853 H\n0.758430 0.372966 0.765147 H\n0.751257 0.780851 0.957460 H\n0.155957 0.060893 0.339094 H\n0.101332 0.011993 0.136985 H\n0.499467 0.800766 0.535700 H\n0.416180 0.159295 0.569033 C\n0.934931 0.812036 0.712482 C\n0.278214 0.674345 0.409735 C\n0.565069 0.812036 0.212482 C\n0.065069 0.187964 0.287518 C\n0.221786 0.674345 0.909735 C\n0.083820 0.159295 0.069033 C\n0.778214 0.325655 0.090265 C\n0.434931 0.187964 0.787518 C\n0.916180 0.840705 0.930967 C\n0.721786 0.325655 0.590265 C\n0.583820 0.840705 0.430967 C\n0.959558 0.218976 0.151928 N\n0.459558 0.781024 0.348072 N\n0.178882 0.613143 0.330033 N\n0.678882 0.386857 0.169967 N\n0.540442 0.218976 0.651928 N\n0.821118 0.386857 0.669967 N\n0.321118 0.613143 0.830033 N\n0.040442 0.781024 0.848072 N\n0.800459 0.362329 0.465588 O\n0.300459 0.637671 0.034412 O\n0.699541 0.362329 0.965588 O\n0.199541 0.637671 0.534412 O\n",
"nsites": 56,
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"elements": [
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"N",
"O"
],
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"density_atomic": 0.11672266129955337,
"volume": 479.7697325995966,
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"formula_full": "H32 C12 N8 O4",
"formula_reduced": "H8C3N2O",
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"energy": -329.53746325000003,
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"updated_at": "2021-11-28T01:35:43.451000Z",
"spacegroup": 14
},
{
"id": "mp-779520",
"created_at": "2022-09-04T14:42:16.501693Z",
"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n5.240255 0.000000 0.000000\n0.080954 6.075435 0.000000\n0.327085 2.169586 16.174970\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.846660 0.063728 0.389375 Li\n0.151619 0.435452 0.109576 Li\n0.651595 0.186830 0.859481 Li\n0.348422 0.313168 0.640857 Li\n0.651540 0.688662 0.357999 Li\n0.348246 0.812339 0.141227 Li\n0.847773 0.563765 0.891416 Li\n0.151417 0.936453 0.609203 Li\n0.668411 0.271675 0.041488 Mn\n0.167849 0.024017 0.790282 Mn\n0.332087 0.226933 0.459965 Mn\n0.166427 0.522257 0.290266 Mn\n0.831960 0.475507 0.709757 Mn\n0.667892 0.774100 0.540095 Mn\n0.331974 0.725118 0.959868 Mn\n0.839613 0.976276 0.208654 Fe\n0.329047 0.037758 0.296588 B\n0.829569 0.285384 0.547750 B\n0.670714 0.462734 0.202706 B\n0.170441 0.214672 0.952394 B\n0.830775 0.784952 0.049203 B\n0.329876 0.535292 0.797948 B\n0.169329 0.715597 0.451700 B\n0.670062 0.964665 0.702095 B\n0.589423 0.012157 0.307827 O\n0.184129 0.169201 0.344599 O\n0.713061 0.169616 0.491060 O\n0.288723 0.330234 0.008617 O\n0.787257 0.081009 0.758389 O\n0.818729 0.327224 0.156429 O\n0.317911 0.079741 0.905771 O\n0.089834 0.262836 0.561393 O\n0.410211 0.486763 0.188986 O\n0.909937 0.237623 0.939386 O\n0.681207 0.419870 0.594052 O\n0.212858 0.419312 0.741522 O\n0.787530 0.578414 0.259173 O\n0.318005 0.581025 0.405233 O\n0.091384 0.762830 0.061565 O\n0.589790 0.513230 0.811431 O\n0.909619 0.738061 0.438330 O\n0.683455 0.918664 0.097202 O\n0.180993 0.670186 0.844221 O\n0.205142 0.925839 0.239752 O\n0.711913 0.672002 0.992192 O\n0.287024 0.830402 0.508451 O\n0.818472 0.829506 0.655836 O\n0.410094 0.986923 0.688693 O\n",
"nsites": 48,
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"elements": [
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"density": 3.116294828486586,
"density_atomic": 0.09321116879299984,
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"formula_full": "Li8 Mn7 Fe1 B8 O24",
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"energy": -379.66055918,
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"updated_at": "2021-11-28T01:35:42.008000Z",
"spacegroup": 1
},
{
"id": "mp-557246",
"created_at": "2022-09-04T14:42:16.298435Z",
"structure_string": "K8 Be4 C16 O32\n1.0\n6.737170 0.000000 0.000000\n0.000000 9.154151 0.000000\n0.000000 0.000000 13.605066\nK Be C O\n8 4 16 32\ndirect\n0.689473 0.002394 0.395474 K\n0.310527 0.502394 0.604526 K\n0.189473 0.502394 0.104526 K\n0.310527 0.997606 0.604526 K\n0.189473 0.997606 0.104526 K\n0.810527 0.002394 0.895474 K\n0.689473 0.497606 0.395474 K\n0.810527 0.497606 0.895474 K\n0.576722 0.750000 0.745623 Be\n0.076722 0.250000 0.754377 Be\n0.423278 0.250000 0.254377 Be\n0.923278 0.750000 0.245623 Be\n0.176038 0.664686 0.357317 C\n0.676038 0.335314 0.142683 C\n0.758566 0.750000 0.593241 C\n0.258566 0.250000 0.906759 C\n0.909076 0.750000 0.680499 C\n0.823962 0.164686 0.642683 C\n0.590924 0.750000 0.180499 C\n0.176038 0.835314 0.357317 C\n0.409076 0.250000 0.819501 C\n0.323962 0.835314 0.857317 C\n0.090924 0.250000 0.319501 C\n0.676038 0.164686 0.142683 C\n0.241434 0.250000 0.406759 C\n0.323962 0.664686 0.857317 C\n0.823962 0.335314 0.642683 C\n0.741434 0.750000 0.093241 C\n0.409170 0.750000 0.168078 O\n0.289002 0.590876 0.408713 O\n0.789002 0.090876 0.091287 O\n0.811741 0.750000 0.506262 O\n0.040547 0.613496 0.297463 O\n0.959453 0.386504 0.702537 O\n0.959453 0.113496 0.702537 O\n0.683460 0.750000 0.264911 O\n0.210998 0.909124 0.908713 O\n0.459453 0.613496 0.797463 O\n0.459453 0.886504 0.797463 O\n0.710998 0.409124 0.591287 O\n0.289002 0.909124 0.408713 O\n0.816540 0.750000 0.764911 O\n0.090830 0.750000 0.668078 O\n0.710998 0.090876 0.591287 O\n0.590830 0.250000 0.831922 O\n0.183460 0.250000 0.235089 O\n0.424454 0.250000 0.374630 O\n0.210998 0.590876 0.908713 O\n0.575546 0.750000 0.625370 O\n0.688259 0.750000 0.006262 O\n0.316540 0.250000 0.735089 O\n0.789002 0.409124 0.091287 O\n0.040547 0.886504 0.297463 O\n0.075546 0.250000 0.874630 O\n0.540547 0.113496 0.202537 O\n0.311741 0.250000 0.993738 O\n0.924454 0.750000 0.125370 O\n0.540547 0.386504 0.202537 O\n0.909170 0.250000 0.331922 O\n0.188259 0.250000 0.493738 O\n",
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"formula_full": "K8 Be4 C16 O32",
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"spacegroup": 62
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{
"id": "mp-1226150",
"created_at": "2022-09-04T14:42:16.318934Z",
"structure_string": "K2 Na2 Ca4 Si16 O48\n1.0\n24.019519 0.000000 0.000000\n0.000000 6.836784 0.000000\n0.000000 0.007011 7.088658\nK Na Ca Si O\n2 2 4 16 48\ndirect\n0.756645 0.917931 0.250999 K\n0.256645 0.082069 0.749001 K\n0.502888 0.471393 0.489840 Na\n0.002888 0.528607 0.510160 Na\n0.495638 0.947314 0.247652 Ca\n0.995638 0.052686 0.752348 Ca\n0.512968 0.040333 0.758546 Ca\n0.012968 0.959667 0.241454 Ca\n0.896016 0.435302 0.753726 Si\n0.396016 0.564698 0.246274 Si\n0.891495 0.788722 0.474413 Si\n0.891034 0.790101 0.029930 Si\n0.391495 0.211278 0.525587 Si\n0.391034 0.209899 0.970070 Si\n0.688589 0.044608 0.752816 Si\n0.188589 0.955392 0.247184 Si\n0.614154 0.431236 0.752431 Si\n0.114154 0.568764 0.247569 Si\n0.621114 0.783065 0.473362 Si\n0.620500 0.787356 0.030855 Si\n0.121114 0.216935 0.526638 Si\n0.120500 0.212644 0.969145 Si\n0.822797 0.047684 0.753370 Si\n0.322797 0.952316 0.246630 Si\n0.640575 0.763019 0.252134 O\n0.140575 0.236981 0.747866 O\n0.629729 0.567373 0.566879 O\n0.622267 0.567954 0.940566 O\n0.129729 0.432627 0.433121 O\n0.122267 0.432046 0.059434 O\n0.669183 0.932509 0.559719 O\n0.673520 0.914402 0.939679 O\n0.169183 0.067491 0.440281 O\n0.173520 0.085598 0.060321 O\n0.872287 0.771962 0.252728 O\n0.372287 0.228038 0.747272 O\n0.558650 0.867768 0.499345 O\n0.562347 0.899726 0.009169 O\n0.058650 0.132232 0.500655 O\n0.062347 0.100274 0.990831 O\n0.755581 0.064299 0.742396 O\n0.255581 0.935701 0.257604 O\n0.979935 0.292147 0.290287 O\n0.479935 0.707853 0.709713 O\n0.662776 0.261885 0.765069 O\n0.162776 0.738115 0.234931 O\n0.553917 0.336251 0.728521 O\n0.053917 0.663749 0.271479 O\n0.802924 0.347704 0.296880 O\n0.302924 0.652296 0.703120 O\n0.634206 0.259547 0.255606 O\n0.134206 0.740453 0.744394 O\n0.583224 0.270112 0.266008 O\n0.083224 0.729888 0.733992 O\n0.957069 0.345194 0.732982 O\n0.457069 0.654806 0.267018 O\n0.954382 0.864631 0.503863 O\n0.949633 0.896545 0.998319 O\n0.454382 0.135369 0.496137 O\n0.449633 0.103455 0.001681 O\n0.843090 0.937241 0.560911 O\n0.837955 0.919693 0.941302 O\n0.343090 0.062759 0.439089 O\n0.337955 0.080307 0.058698 O\n0.881771 0.572502 0.567786 O\n0.886873 0.569467 0.943064 O\n0.381771 0.427498 0.432214 O\n0.386873 0.430533 0.056936 O\n0.847143 0.266993 0.763606 O\n0.347143 0.733007 0.236394 O\n0.773422 0.468704 0.377663 O\n0.273422 0.531296 0.622337 O\n",
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"formula_full": "K2 Na2 Ca4 Si16 O48",
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{
"id": "mp-1021280",
"created_at": "2022-09-04T14:42:16.321230Z",
"structure_string": "Li2 Mg12 Bi2\n1.0\n5.117583 0.000000 0.000000\n0.000000 6.489678 0.000000\n0.000000 0.000000 11.175830\nLi Mg Bi\n2 12 2\ndirect\n0.000000 0.000000 0.836285 Li\n0.000000 0.500000 0.336285 Li\n0.000000 0.740918 0.578772 Mg\n0.000000 0.259082 0.578772 Mg\n0.000000 0.000000 0.334901 Mg\n0.500000 0.749406 0.416162 Mg\n0.500000 0.250594 0.416162 Mg\n0.500000 0.000000 0.167380 Mg\n0.000000 0.240918 0.078772 Mg\n0.000000 0.759082 0.078772 Mg\n0.000000 0.500000 0.834901 Mg\n0.500000 0.249406 0.916162 Mg\n0.500000 0.750594 0.916162 Mg\n0.500000 0.500000 0.667380 Mg\n0.500000 0.000000 0.671566 Bi\n0.500000 0.500000 0.171566 Bi\n",
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],
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"formula_full": "Li2 Mg12 Bi2",
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