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{
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{
"id": "mp-31746",
"created_at": "2022-09-04T14:42:27.097298Z",
"structure_string": "Li12 Cr4 P8 O32\n1.0\n10.151174 0.000000 0.000000\n0.000000 8.196550 0.000000\n0.000000 2.728612 8.056978\nLi Cr P O\n12 4 8 32\ndirect\n0.336259 0.614702 0.650705 Li\n0.343224 0.821621 0.902916 Li\n0.649248 0.637944 0.071749 Li\n0.836259 0.385298 0.349295 Li\n0.843224 0.178379 0.097084 Li\n0.155722 0.603083 0.158411 Li\n0.149248 0.362056 0.928251 Li\n0.843092 0.653506 0.586573 Li\n0.343092 0.346494 0.413427 Li\n0.580523 0.458324 0.517286 Li\n0.080523 0.541676 0.482714 Li\n0.655722 0.396917 0.841589 Li\n0.130591 0.119200 0.642059 Cr\n0.353292 0.125927 0.120549 Cr\n0.853292 0.874073 0.879451 Cr\n0.630591 0.880800 0.357941 Cr\n0.404362 0.211638 0.795743 P\n0.589434 0.287915 0.221170 P\n0.089434 0.712085 0.778830 P\n0.090650 0.213081 0.306895 P\n0.916712 0.280247 0.724252 P\n0.590650 0.786919 0.693105 P\n0.904362 0.788362 0.204257 P\n0.416712 0.719753 0.275748 P\n0.105794 0.041133 0.451568 O\n0.317139 0.192611 0.652286 O\n0.676596 0.797635 0.841538 O\n0.332904 0.693520 0.138897 O\n0.646395 0.349199 0.358264 O\n0.894179 0.425140 0.557065 O\n0.910799 0.966314 0.059169 O\n0.655903 0.116782 0.210031 O\n0.111018 0.580550 0.950610 O\n0.611018 0.419450 0.049390 O\n0.937470 0.749247 0.743608 O\n0.155903 0.883218 0.789969 O\n0.817139 0.807389 0.347714 O\n0.437470 0.250753 0.256392 O\n0.605794 0.958867 0.548432 O\n0.069335 0.276938 0.763808 O\n0.836604 0.677421 0.106965 O\n0.901630 0.097777 0.699040 O\n0.949983 0.257984 0.246271 O\n0.394179 0.574860 0.442935 O\n0.647537 0.647843 0.618407 O\n0.176596 0.202365 0.158462 O\n0.147537 0.352157 0.381593 O\n0.037435 0.715758 0.271920 O\n0.569335 0.723062 0.236192 O\n0.336604 0.322579 0.893035 O\n0.410799 0.033686 0.940831 O\n0.449983 0.742016 0.753729 O\n0.832904 0.306480 0.861103 O\n0.537435 0.284242 0.728080 O\n0.401630 0.902223 0.300960 O\n0.146395 0.650801 0.641736 O\n",
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"updated_at": "2021-11-28T01:35:51.388000Z",
"spacegroup": 4
},
{
"id": "mp-1200172",
"created_at": "2022-09-04T14:42:20.481530Z",
"structure_string": "Pr8 U4 Se20\n1.0\n7.893669 0.000000 0.000000\n0.000000 8.482540 0.000000\n0.000000 0.000000 12.461253\nPr U Se\n8 4 20\ndirect\n0.529107 0.498567 0.322217 Pr\n0.970893 0.001433 0.822217 Pr\n0.470893 0.998567 0.677783 Pr\n0.029107 0.501433 0.177783 Pr\n0.470893 0.501433 0.677783 Pr\n0.029107 0.998567 0.177783 Pr\n0.529107 0.001433 0.322217 Pr\n0.970893 0.498567 0.822217 Pr\n0.074044 0.750000 0.490528 U\n0.425956 0.750000 0.990528 U\n0.925956 0.250000 0.509472 U\n0.574044 0.250000 0.009472 U\n0.833127 0.955208 0.591619 Se\n0.666873 0.544792 0.091619 Se\n0.166873 0.455208 0.408381 Se\n0.333127 0.044792 0.908381 Se\n0.166873 0.044792 0.408381 Se\n0.333127 0.455208 0.908381 Se\n0.833127 0.544792 0.591619 Se\n0.666873 0.955208 0.091619 Se\n0.832837 0.750000 0.313594 Se\n0.667163 0.750000 0.813594 Se\n0.167163 0.250000 0.686406 Se\n0.332837 0.250000 0.186406 Se\n0.456887 0.750000 0.499855 Se\n0.043113 0.750000 0.999855 Se\n0.543113 0.250000 0.500145 Se\n0.956887 0.250000 0.000145 Se\n0.192763 0.750000 0.716035 Se\n0.307237 0.750000 0.216035 Se\n0.807237 0.250000 0.283965 Se\n0.692763 0.250000 0.783965 Se\n",
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"elements": [
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"formula_full": "Pr8 U4 Se20",
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{
"id": "mp-675741",
"created_at": "2022-09-04T14:42:20.485399Z",
"structure_string": "La10 U1 S16\n1.0\n8.685304 0.000000 0.000000\n0.000000 8.685304 0.000000\n0.000000 0.000000 8.645364\nLa U S\n10 1 16\ndirect\n0.632215 0.755355 0.379495 La\n0.245444 0.877824 0.136687 La\n0.500000 0.000000 0.750117 La\n0.754556 0.122176 0.136687 La\n0.122176 0.245444 0.863313 La\n0.367785 0.244645 0.379495 La\n0.755355 0.367785 0.620505 La\n0.000000 0.500000 0.249883 La\n0.244645 0.632215 0.620505 La\n0.877824 0.754556 0.863313 La\n0.500000 0.500000 0.000000 U\n0.920839 0.818852 0.187587 S\n0.332170 0.919140 0.457385 S\n0.570603 0.818928 0.049730 S\n0.429397 0.181072 0.049730 S\n0.079161 0.181148 0.187587 S\n0.667830 0.080860 0.457385 S\n0.181148 0.920839 0.812413 S\n0.424345 0.330290 0.706877 S\n0.818852 0.079161 0.812413 S\n0.818928 0.429397 0.950270 S\n0.080860 0.332170 0.542615 S\n0.919140 0.667830 0.542615 S\n0.575655 0.669710 0.706877 S\n0.181072 0.570603 0.950270 S\n0.669710 0.424345 0.293123 S\n0.330290 0.575655 0.293123 S\n",
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"elements": [
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],
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"density": 5.449223542001012,
"density_atomic": 0.04140096201159905,
"volume": 652.1587588335648,
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"formula_full": "La10 U1 S16",
"formula_reduced": "La10US16",
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"updated_at": "2021-11-28T01:35:44.258000Z",
"spacegroup": 81
},
{
"id": "mp-1221975",
"created_at": "2022-09-04T14:42:20.493380Z",
"structure_string": "Mn1 Ga2 S4\n1.0\n3.709567 0.000000 0.000000\n0.000000 6.237038 0.000000\n0.000000 0.039291 6.778263\nMn Ga S\n1 2 4\ndirect\n0.000000 0.367017 0.347490 Mn\n0.500000 0.901603 0.148798 Ga\n0.500000 0.354356 0.831273 Ga\n0.000000 0.983447 0.343697 S\n0.000000 0.507831 0.675407 S\n0.500000 0.512963 0.153087 S\n0.500000 0.997783 0.834249 S\n",
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"volume": 156.82670765659688,
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"formula_full": "Mn1 Ga2 S4",
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{
"id": "mp-761608",
"created_at": "2022-09-04T14:42:23.548484Z",
"structure_string": "Li4 Co2 Ni2 O8\n1.0\n-1.536198 2.456234 2.896774\n-1.531740 2.449140 -2.888505\n-7.107807 -4.445326 0.000026\nLi Co Ni O\n4 2 2 8\ndirect\n0.000000 0.500000 0.249206 Li\n0.499999 0.999999 0.750007 Li\n0.499997 0.500000 0.998658 Li\n0.999997 0.999999 0.499015 Li\n0.999990 0.500000 0.749616 Co\n0.499999 0.999999 0.250505 Co\n0.499999 0.500003 0.500774 Ni\n0.000007 0.000005 0.999295 Ni\n0.500000 0.999996 0.467321 O\n0.000018 0.499999 0.973305 O\n0.500004 0.000000 0.033196 O\n0.999984 0.500001 0.529075 O\n0.999999 0.000001 0.241041 O\n0.500004 0.500001 0.736988 O\n0.500000 0.499999 0.263220 O\n0.000002 0.999998 0.758777 O\n",
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],
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"density": 4.62769515149825,
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"formula_full": "Li4 Co2 Ni2 O8",
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{
"id": "mp-1188223",
"created_at": "2022-09-04T14:42:25.455396Z",
"structure_string": "Cu4 N2 O12\n1.0\n5.428636 0.000000 -0.488305\n0.000000 5.846509 0.000000\n0.000845 0.000000 7.464616\nCu N O\n4 2 12\ndirect\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.504431 0.250000 0.995518 Cu\n0.495569 0.750000 0.004482 Cu\n0.221085 0.250000 0.401416 N\n0.778915 0.750000 0.598584 N\n0.898702 0.250000 0.872660 O\n0.101298 0.750000 0.127340 O\n0.308795 0.497210 0.907011 O\n0.691205 0.997210 0.092989 O\n0.691205 0.502790 0.092989 O\n0.308795 0.002790 0.907011 O\n0.188098 0.250000 0.226732 O\n0.811902 0.750000 0.773268 O\n0.237099 0.436211 0.479687 O\n0.762901 0.936211 0.520313 O\n0.762901 0.563789 0.520313 O\n0.237099 0.063789 0.479687 O\n",
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"elements": [
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"formula_full": "Cu4 N2 O12",
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{
"id": "mp-1224938",
"created_at": "2022-09-04T14:42:23.564902Z",
"structure_string": "Fe6 Mo12 Pd2 N4\n1.0\n6.691839 0.000000 0.000000\n0.000000 6.689512 0.000000\n0.000000 0.037980 6.732088\nFe Mo Pd N\n6 12 2 4\ndirect\n0.819232 0.677874 0.566293 Fe\n0.319232 0.322126 0.433707 Fe\n0.067929 0.561078 0.331387 Fe\n0.428495 0.080389 0.200045 Fe\n0.567929 0.438922 0.668613 Fe\n0.928495 0.919611 0.799955 Fe\n0.623336 0.045411 0.544278 Mo\n0.123336 0.954589 0.455722 Mo\n0.878623 0.554978 0.954598 Mo\n0.378623 0.445022 0.045402 Mo\n0.202507 0.619501 0.695695 Mo\n0.292459 0.126357 0.793795 Mo\n0.792459 0.873643 0.206205 Mo\n0.702507 0.380499 0.304305 Mo\n0.054165 0.211505 0.133368 Mo\n0.950790 0.298984 0.623268 Mo\n0.554165 0.788495 0.866632 Mo\n0.450790 0.701016 0.376732 Mo\n0.686257 0.184768 0.935073 Pd\n0.186257 0.815232 0.064927 Pd\n0.373248 0.873712 0.626542 N\n0.873248 0.126288 0.373458 N\n0.122958 0.375164 0.876872 N\n0.622958 0.624836 0.123128 N\n",
"nsites": 24,
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"formula_full": "Fe6 Mo12 Pd2 N4",
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"energy": -229.88116438,
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{
"id": "mp-1203979",
"created_at": "2022-09-04T14:42:25.459057Z",
"structure_string": "Na4 Si6 Sn2 O22\n1.0\n3.985619 -5.172543 0.000000\n3.985619 5.172543 0.000000\n0.000000 0.000000 11.794659\nNa Si Sn O\n4 6 2 22\ndirect\n0.281922 0.281922 0.000000 Na\n0.718078 0.718078 0.500000 Na\n0.187318 0.812682 0.750000 Na\n0.812682 0.187318 0.250000 Na\n0.698126 0.933920 0.784510 Si\n0.933920 0.698126 0.215490 Si\n0.301874 0.066080 0.284510 Si\n0.066080 0.301874 0.715490 Si\n0.665702 0.665702 0.000000 Si\n0.334298 0.334298 0.500000 Si\n0.594573 0.405427 0.750000 Sn\n0.405427 0.594573 0.250000 Sn\n0.534555 0.081045 0.765792 O\n0.081045 0.534555 0.234208 O\n0.465445 0.918955 0.265792 O\n0.918955 0.465445 0.734208 O\n0.549672 0.361093 0.575308 O\n0.361094 0.549672 0.424692 O\n0.450328 0.638906 0.075308 O\n0.638907 0.450328 0.924692 O\n0.625513 0.719938 0.709210 O\n0.719938 0.625513 0.290790 O\n0.374487 0.280062 0.209210 O\n0.280062 0.374487 0.790790 O\n0.704916 0.878109 0.920457 O\n0.878109 0.704916 0.079543 O\n0.295084 0.121891 0.420457 O\n0.121891 0.295084 0.579543 O\n0.944907 0.055093 0.750000 O\n0.055093 0.944907 0.250000 O\n0.231939 0.892762 0.958763 O\n0.892762 0.231939 0.041237 O\n0.768061 0.107238 0.458763 O\n0.107238 0.768061 0.541237 O\n",
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"volume": 486.31232373275043,
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"formula_full": "Na4 Si6 Sn2 O22",
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{
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