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{
"id": "mp-1246693",
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"structure_string": "Mn1 Ag1 N1\n1.0\n3.096762 0.000000 0.000000\n-1.548381 2.669152 0.000000\n0.000000 0.000000 4.847275\nMn Ag N\n1 1 1\ndirect\n0.000184 0.000368 0.500000 Mn\n0.666967 0.333933 0.000000 Ag\n0.666249 0.332499 0.500000 N\n",
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{
"id": "mp-760849",
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"structure_string": "Na9 Ni11 O20\n1.0\n7.049006 0.000000 0.000000\n-0.210572 7.766481 0.000000\n-0.206621 -3.376143 7.304156\nNa Ni O\n9 11 20\ndirect\n0.404464 0.602094 0.898458 Na\n0.901077 0.598592 0.399283 Na\n0.595536 0.397906 0.101542 Na\n0.797438 0.198643 0.296985 Na\n0.098923 0.401408 0.600717 Na\n0.500000 0.000000 0.000000 Na\n0.300281 0.201019 0.802728 Na\n0.699719 0.798981 0.197272 Na\n0.202562 0.801357 0.703015 Na\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.707393 0.294865 0.697939 Ni\n0.195277 0.299627 0.202087 Ni\n0.906375 0.095767 0.891533 Ni\n0.393070 0.100888 0.400529 Ni\n0.093625 0.904233 0.108467 Ni\n0.606930 0.899112 0.599471 Ni\n0.000000 0.000000 0.500000 Ni\n0.804723 0.700373 0.797913 Ni\n0.292607 0.705135 0.302061 Ni\n0.577818 0.660160 0.383474 O\n0.075711 0.664574 0.888015 O\n0.736355 0.523108 0.925441 O\n0.263645 0.476892 0.074559 O\n0.223232 0.547956 0.423229 O\n0.776768 0.452044 0.576771 O\n0.621635 0.137933 0.814006 O\n0.469630 0.258795 0.279290 O\n0.422182 0.339840 0.616526 O\n0.924289 0.335426 0.111985 O\n0.107236 0.129193 0.334987 O\n0.986234 0.232565 0.754703 O\n0.694637 0.054815 0.479607 O\n0.180053 0.052439 0.983258 O\n0.378365 0.862067 0.185994 O\n0.305363 0.945185 0.520393 O\n0.819947 0.947561 0.016742 O\n0.892764 0.870807 0.665013 O\n0.013766 0.767435 0.245297 O\n0.530370 0.741205 0.720710 O\n",
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"formula_full": "Na9 Ni11 O20",
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"energy": -226.78282304,
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"spacegroup": 2
},
{
"id": "mp-504236",
"created_at": "2022-09-04T14:41:11.707580Z",
"structure_string": "Li9 Ni9 P12 O48\n1.0\n8.027625 0.000000 0.000000\n0.012968 8.912966 0.000000\n0.050580 0.854877 13.003213\nLi Ni P O\n9 9 12 48\ndirect\n0.864404 0.771110 0.836923 Li\n0.136999 0.898224 0.500207 Li\n0.637320 0.264502 0.832078 Li\n0.634242 0.596603 0.504918 Li\n0.639434 0.934037 0.166580 Li\n0.367973 0.069232 0.828135 Li\n0.363802 0.404777 0.500678 Li\n0.863766 0.429540 0.165328 Li\n0.133108 0.237981 0.166672 Li\n0.507826 0.670756 0.833982 Ni\n0.492818 0.996222 0.499614 Ni\n0.139906 0.559885 0.840647 Ni\n0.000554 0.159697 0.830069 Ni\n0.002617 0.507592 0.504220 Ni\n0.994610 0.835636 0.166648 Ni\n0.360276 0.727200 0.172109 Ni\n0.859631 0.108611 0.493379 Ni\n0.502354 0.326365 0.163799 Ni\n0.804056 0.137506 0.050512 P\n0.299909 0.026410 0.279413 P\n0.691776 0.638053 0.054054 P\n0.692294 0.314731 0.383251 P\n0.191477 0.521912 0.283621 P\n0.191611 0.194341 0.611814 P\n0.799569 0.807467 0.387637 P\n0.809146 0.474927 0.722131 P\n0.300124 0.694098 0.616710 P\n0.204881 0.859014 0.946620 P\n0.307011 0.350992 0.948757 P\n0.702448 0.973345 0.717442 P\n0.920093 0.917447 0.437141 O\n0.627822 0.151537 0.098161 O\n0.925289 0.248372 0.094568 O\n0.297879 0.322263 0.065364 O\n0.360480 0.190326 0.259367 O\n0.635996 0.473252 0.072360 O\n0.656306 0.141335 0.413924 O\n0.703415 0.007863 0.597809 O\n0.070039 0.418302 0.236531 O\n0.878462 0.985601 0.764481 O\n0.380801 0.846381 0.899357 O\n0.081762 0.749848 0.898935 O\n0.699295 0.680106 0.936945 O\n0.650173 0.807625 0.739181 O\n0.342868 0.525085 0.920624 O\n0.352312 0.860044 0.595257 O\n0.298285 0.659330 0.736384 O\n0.934247 0.583969 0.769504 O\n0.299105 0.986594 0.396935 O\n0.123633 0.015522 0.232519 O\n0.634995 0.491345 0.772336 O\n0.127934 0.347749 0.895517 O\n0.622687 0.818948 0.434504 O\n0.124191 0.682235 0.569789 O\n0.427994 0.249507 0.898596 O\n0.802538 0.169768 0.931840 O\n0.422799 0.584007 0.572776 O\n0.803944 0.514282 0.604989 O\n0.421052 0.918390 0.227800 O\n0.799356 0.843423 0.269763 O\n0.860117 0.308806 0.743024 O\n0.860250 0.643952 0.409998 O\n0.854506 0.971216 0.073682 O\n0.146448 0.022846 0.924340 O\n0.141006 0.360668 0.592247 O\n0.197356 0.153210 0.728848 O\n0.156347 0.695254 0.252551 O\n0.580396 0.083672 0.761696 O\n0.200586 0.497865 0.400720 O\n0.571981 0.418836 0.431599 O\n0.203706 0.823139 0.065778 O\n0.566837 0.748272 0.101367 O\n0.871303 0.318919 0.436663 O\n0.365081 0.177194 0.561181 O\n0.865223 0.653016 0.104025 O\n0.370665 0.516342 0.230286 O\n0.065299 0.086314 0.564507 O\n0.701183 0.339259 0.266278 O\n",
"nsites": 78,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.088353844113522,
"density_atomic": 0.08383678190585943,
"volume": 930.3792228998775,
"volume_molar": 7.183172616003176,
"formula_full": "Li9 Ni9 P12 O48",
"formula_reduced": "Li3Ni3(PO4)4",
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"spacegroup": 1
},
{
"id": "mp-1048591",
"created_at": "2022-09-04T14:39:07.773375Z",
"structure_string": "Cr6 Se4 Cl2 O16\n1.0\n6.414886 0.000000 0.000000\n0.000000 7.917739 0.000000\n0.000000 0.116512 10.058548\nCr Se Cl O\n6 4 2 16\ndirect\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.250000 0.698324 0.750433 Cr\n0.750000 0.301676 0.249567 Cr\n0.000000 0.500000 0.500000 Cr\n0.250000 0.857990 0.045106 Se\n0.750000 0.142010 0.954894 Se\n0.250000 0.854253 0.443099 Se\n0.750000 0.145747 0.556901 Se\n0.750000 0.606953 0.831303 Cl\n0.250000 0.393047 0.168697 Cl\n0.750000 0.457721 0.110924 O\n0.750000 0.112791 0.126485 O\n0.250000 0.884974 0.611674 O\n0.464246 0.730330 0.073374 O\n0.533040 0.276647 0.574771 O\n0.966960 0.276647 0.574771 O\n0.250000 0.542279 0.889076 O\n0.035754 0.730330 0.073374 O\n0.033040 0.723353 0.425229 O\n0.964246 0.269670 0.926626 O\n0.750000 0.460951 0.396658 O\n0.250000 0.539049 0.603342 O\n0.535754 0.269670 0.926626 O\n0.466960 0.723353 0.425229 O\n0.250000 0.887209 0.873515 O\n0.750000 0.115026 0.388326 O\n",
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],
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"formula_full": "Cr6 Se4 Cl2 O16",
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"energy": -199.05950877,
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{
"id": "mp-1219677",
"created_at": "2022-09-04T14:39:07.671612Z",
"structure_string": "Si18 C20 N2 O36\n1.0\n6.647233 8.471366 0.000000\n-6.647233 8.471366 0.000000\n0.000000 3.267368 10.220427\nSi C N O\n18 20 2 36\ndirect\n0.739412 0.500360 0.260306 Si\n0.259526 0.739973 0.499992 Si\n0.499663 0.260061 0.739869 Si\n0.500360 0.739412 0.260306 Si\n0.260061 0.499663 0.739869 Si\n0.739973 0.259526 0.499992 Si\n0.930162 0.698032 0.164516 Si\n0.163619 0.931012 0.698141 Si\n0.697964 0.164592 0.930852 Si\n0.698032 0.930162 0.164516 Si\n0.164592 0.697964 0.930852 Si\n0.931012 0.163619 0.698141 Si\n0.069788 0.301295 0.836510 Si\n0.835646 0.068810 0.302178 Si\n0.302259 0.835024 0.069553 Si\n0.301295 0.069788 0.836510 Si\n0.835024 0.302259 0.069553 Si\n0.068810 0.835646 0.302178 Si\n0.761242 0.761242 0.797282 C\n0.240594 0.240594 0.200298 C\n0.847597 0.743065 0.671882 C\n0.743065 0.847597 0.671882 C\n0.686259 0.686259 0.885097 C\n0.149174 0.261883 0.325816 C\n0.261883 0.149174 0.325816 C\n0.317197 0.317197 0.113434 C\n0.853522 0.614467 0.630893 C\n0.614467 0.853522 0.630893 C\n0.634074 0.634074 0.799850 C\n0.178180 0.366895 0.365963 C\n0.366895 0.178180 0.365963 C\n0.365108 0.365108 0.193151 C\n0.712650 0.591145 0.679714 C\n0.627920 0.627920 0.583500 C\n0.591145 0.712650 0.679714 C\n0.275401 0.434398 0.301700 C\n0.322698 0.322698 0.412267 C\n0.434398 0.275401 0.301700 C\n0.943487 0.543915 0.568524 N\n0.543915 0.943487 0.568524 N\n0.039823 0.657419 0.039850 O\n0.038421 0.038421 0.657083 O\n0.657419 0.039823 0.039850 O\n0.959883 0.342671 0.960469 O\n0.960387 0.960387 0.342437 O\n0.342671 0.959883 0.960469 O\n0.738135 0.396120 0.396754 O\n0.396120 0.738135 0.396754 O\n0.398070 0.398070 0.737317 O\n0.262311 0.601651 0.601719 O\n0.601651 0.262311 0.601719 O\n0.601559 0.601559 0.261255 O\n0.998869 0.732787 0.268148 O\n0.265123 0.001603 0.733408 O\n0.731284 0.269060 0.999606 O\n0.732787 0.998869 0.268148 O\n0.269060 0.731284 0.999606 O\n0.001603 0.265123 0.733408 O\n0.859332 0.576147 0.237816 O\n0.238483 0.858284 0.577716 O\n0.577003 0.238581 0.858812 O\n0.576147 0.859332 0.237816 O\n0.238581 0.577003 0.858812 O\n0.858284 0.238483 0.577716 O\n0.140626 0.423298 0.763526 O\n0.762737 0.138823 0.425035 O\n0.423882 0.761793 0.140315 O\n0.423298 0.140626 0.763526 O\n0.761793 0.423882 0.140315 O\n0.138823 0.762737 0.425035 O\n0.824776 0.824776 0.111515 O\n0.111661 0.825228 0.825822 O\n0.825228 0.111661 0.825822 O\n0.175447 0.175447 0.890296 O\n0.887057 0.174663 0.174638 O\n0.174663 0.887057 0.174638 O\n",
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"formula_full": "Si18 C20 N2 O36",
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{
"id": "mp-1215080",
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"structure_string": "Ag12 S1 Br1\n1.0\n19.427257 0.000000 0.000000\n0.000000 19.427257 0.000000\n0.000000 0.000000 19.427257\nAg S Br\n12 1 1\ndirect\n0.097807 0.500000 0.000000 Ag\n0.902193 0.500000 0.000000 Ag\n0.000000 0.097807 0.500000 Ag\n0.500000 0.097807 0.000000 Ag\n0.000000 0.902193 0.500000 Ag\n0.500000 0.902193 0.000000 Ag\n0.500000 0.000000 0.097807 Ag\n0.097807 0.000000 0.500000 Ag\n0.500000 0.000000 0.902193 Ag\n0.902193 0.000000 0.500000 Ag\n0.000000 0.500000 0.097807 Ag\n0.000000 0.500000 0.902193 Ag\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 Br\n",
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"volume": 7332.202593154079,
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"formula_full": "Ag12 S1 Br1",
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{
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"structure_string": "Mn4 In4 Cu4\n1.0\n2.565842 -4.589276 0.000000\n2.565842 4.589276 0.000000\n0.000000 0.000000 7.895659\nMn In Cu\n4 4 4\ndirect\n0.829565 0.170435 0.000000 Mn\n0.170661 0.336449 0.500000 Mn\n0.663551 0.829339 0.500000 Mn\n0.169229 0.830771 0.500000 Mn\n0.334352 0.665648 0.183734 In\n0.667546 0.332454 0.308881 In\n0.667546 0.332454 0.691119 In\n0.334352 0.665648 0.816266 In\n0.996955 0.003045 0.245945 Cu\n0.996955 0.003045 0.754055 Cu\n0.831053 0.662634 0.000000 Cu\n0.337366 0.168947 0.000000 Cu\n",
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{
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