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{
"id": "mp-752645",
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"structure_string": "Al4 Cu2 O8\n1.0\n-2.793728 2.838603 4.246854\n2.793728 -2.838603 4.246854\n2.793728 2.838603 -4.246854\nAl Cu O\n4 2 8\ndirect\n0.612171 0.862171 0.750000 Al\n0.387829 0.137829 0.250000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.772595 0.269184 0.503411 O\n0.265773 0.269184 0.996589 O\n0.734227 0.730816 0.003411 O\n0.266533 0.282436 0.515903 O\n0.266533 0.750630 0.984097 O\n0.227405 0.730816 0.496589 O\n0.733467 0.249370 0.015903 O\n0.733467 0.717564 0.484097 O\n",
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{
"id": "mp-1184493",
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"structure_string": "In3 Ag1\n1.0\n-2.251912 2.251912 4.812824\n2.251912 -2.251912 4.812824\n2.251912 2.251912 -4.812824\nIn Ag\n3 1\ndirect\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Ag\n",
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{
"id": "mp-1080857",
"created_at": "2022-09-04T14:48:28.158688Z",
"structure_string": "Ce16 Se32\n1.0\n-14.733505 0.000000 0.000000\n-0.002585 -14.889393 0.000000\n7.221697 7.289101 13.756164\nCe Se\n16 32\ndirect\n0.704487 0.680589 0.312239 Ce\n0.892996 0.818460 0.686715 Ce\n0.795318 0.369206 0.687057 Ce\n0.607567 0.131291 0.313266 Ce\n0.295513 0.319411 0.687761 Ce\n0.107004 0.181540 0.313285 Ce\n0.204682 0.630794 0.312943 Ce\n0.392433 0.868709 0.686734 Ce\n0.319129 0.296332 0.187877 Ce\n0.630026 0.203657 0.812703 Ce\n0.181685 0.107672 0.813049 Ce\n0.868444 0.391126 0.186545 Ce\n0.680871 0.703668 0.812123 Ce\n0.369974 0.796343 0.187297 Ce\n0.818315 0.892328 0.186951 Ce\n0.131556 0.608874 0.813455 Ce\n0.736934 0.487504 0.249856 Se\n0.987034 0.012349 0.750087 Se\n0.763272 0.237048 0.749856 Se\n0.512789 0.261988 0.249557 Se\n0.263066 0.512496 0.750144 Se\n0.012966 0.987651 0.249913 Se\n0.236728 0.762952 0.250144 Se\n0.487211 0.738012 0.750443 Se\n0.831849 0.806017 0.303136 Se\n0.028809 0.693890 0.697268 Se\n0.669068 0.503280 0.697474 Se\n0.470838 0.995614 0.302112 Se\n0.168151 0.193983 0.696864 Se\n0.971191 0.306110 0.302732 Se\n0.330932 0.496720 0.302526 Se\n0.529162 0.004386 0.697888 Se\n0.193830 0.168747 0.196806 Se\n0.496268 0.330238 0.802415 Se\n0.305902 0.971682 0.802618 Se\n0.003832 0.527835 0.197340 Se\n0.806170 0.831253 0.803194 Se\n0.503732 0.669762 0.197585 Se\n0.694098 0.028318 0.197382 Se\n0.996168 0.472165 0.802660 Se\n0.741505 0.750024 0.500505 Se\n0.757766 0.249820 0.499616 Se\n0.258495 0.249976 0.499495 Se\n0.242234 0.750180 0.500384 Se\n0.249668 0.258447 0.999395 Se\n0.750106 0.241589 0.000370 Se\n0.750332 0.741553 0.000605 Se\n0.249894 0.758411 0.999630 Se\n",
"nsites": 48,
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],
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"density": 2.6239611061867145,
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"volume": 3017.7302252618474,
"volume_molar": 37.86082540048615,
"formula_full": "Ce16 Se32",
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},
{
"id": "mp-754734",
"created_at": "2022-09-04T14:48:28.162000Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n6.215075 0.000000 0.000000\n-1.301299 7.675713 0.000000\n-2.738407 -3.564048 7.920714\nLi Mn B O\n4 6 6 18\ndirect\n0.686711 0.994242 0.114749 Li\n0.999529 0.660333 0.219936 Li\n0.313289 0.005758 0.885251 Li\n0.000471 0.339667 0.780064 Li\n0.036040 0.293059 0.437692 Mn\n0.963960 0.706941 0.562308 Mn\n0.694375 0.944979 0.762599 Mn\n0.605222 0.367664 0.874509 Mn\n0.394778 0.632336 0.125491 Mn\n0.305625 0.055021 0.237401 Mn\n0.359113 0.638653 0.789677 B\n0.259786 0.030572 0.549331 B\n0.640887 0.361347 0.210323 B\n0.740214 0.969428 0.450669 B\n0.033373 0.297067 0.104903 B\n0.966627 0.702933 0.895097 B\n0.207547 0.579367 0.620715 O\n0.001945 0.177560 0.190666 O\n0.515239 0.819459 0.879790 O\n0.998055 0.822440 0.809334 O\n0.400225 0.082961 0.717042 O\n0.792453 0.420633 0.379285 O\n0.112117 0.848030 0.449487 O\n0.484761 0.180541 0.120210 O\n0.665659 0.490518 0.138086 O\n0.716073 0.835808 0.522948 O\n0.887883 0.151970 0.550513 O\n0.183039 0.476138 0.195585 O\n0.599775 0.917039 0.282958 O\n0.899576 0.225506 0.932271 O\n0.334341 0.509482 0.861914 O\n0.816961 0.523862 0.804415 O\n0.283927 0.164192 0.477052 O\n0.100424 0.774494 0.067729 O\n",
"nsites": 34,
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"elements": [
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"B",
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],
"chemical_system": "B-Li-Mn-O",
"density": 3.1212557762852984,
"density_atomic": 0.08998072400517823,
"volume": 377.85870669415107,
"volume_molar": 6.692700938540388,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.31863858,
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"spacegroup": 2
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{
"id": "mp-26080",
"created_at": "2022-09-04T14:48:28.145206Z",
"structure_string": "Li4 Cr8 P12 O48\n1.0\n8.544510 0.000000 0.000000\n0.000000 8.642565 0.000000\n0.000000 0.000000 12.045104\nLi Cr P O\n4 8 12 48\ndirect\n0.536760 0.724089 0.182188 Li\n0.036760 0.775911 0.682188 Li\n0.963240 0.224089 0.182188 Li\n0.463240 0.275911 0.682188 Li\n0.003020 0.031565 0.383905 Cr\n0.503020 0.468435 0.883905 Cr\n0.496980 0.531565 0.383905 Cr\n0.006421 0.542424 0.118846 Cr\n0.493579 0.042424 0.118846 Cr\n0.993579 0.457576 0.618846 Cr\n0.506421 0.957576 0.618846 Cr\n0.996980 0.968435 0.883905 Cr\n0.644630 0.105473 0.855387 P\n0.147362 0.105228 0.645539 P\n0.855370 0.605473 0.855387 P\n0.647362 0.394772 0.145539 P\n0.213865 0.252540 0.998999 P\n0.852638 0.894772 0.145539 P\n0.355370 0.894527 0.355387 P\n0.713865 0.247460 0.498999 P\n0.786135 0.747460 0.498999 P\n0.144630 0.394527 0.355387 P\n0.286135 0.752540 0.998999 P\n0.352638 0.605228 0.645539 P\n0.405139 0.560838 0.528411 O\n0.078827 0.514893 0.272244 O\n0.329055 0.095923 0.658481 O\n0.896420 0.840198 0.418637 O\n0.094893 0.433935 0.472948 O\n0.824623 0.093028 0.841002 O\n0.094861 0.060838 0.528411 O\n0.401653 0.840497 0.078156 O\n0.594861 0.439162 0.028411 O\n0.191142 0.860038 0.927249 O\n0.905107 0.566065 0.972948 O\n0.312194 0.144814 0.074619 O\n0.415584 0.732012 0.322604 O\n0.691142 0.639962 0.427249 O\n0.903810 0.726637 0.174749 O\n0.594893 0.066065 0.972948 O\n0.084416 0.232012 0.322604 O\n0.603580 0.340198 0.418637 O\n0.812194 0.355186 0.574619 O\n0.921173 0.485107 0.772244 O\n0.096190 0.273363 0.674749 O\n0.098347 0.340497 0.078156 O\n0.598347 0.159503 0.578156 O\n0.927608 0.013461 0.226430 O\n0.584416 0.267988 0.822604 O\n0.403810 0.773363 0.674749 O\n0.829055 0.404077 0.158481 O\n0.170945 0.595923 0.658481 O\n0.072392 0.986539 0.726430 O\n0.578827 0.985107 0.772244 O\n0.901653 0.659503 0.578156 O\n0.905139 0.939162 0.028411 O\n0.670945 0.904077 0.158481 O\n0.596190 0.226637 0.174749 O\n0.915584 0.767988 0.822604 O\n0.421173 0.014893 0.272244 O\n0.687806 0.855186 0.574619 O\n0.427608 0.486539 0.726430 O\n0.808858 0.139962 0.427249 O\n0.405107 0.933935 0.472948 O\n0.324623 0.406972 0.341002 O\n0.103580 0.159802 0.918637 O\n0.175377 0.906972 0.341002 O\n0.675377 0.593028 0.841002 O\n0.187806 0.644814 0.074619 O\n0.308858 0.360038 0.927249 O\n0.572392 0.513461 0.226430 O\n0.396420 0.659802 0.918637 O\n",
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"density": 2.955945274721071,
"density_atomic": 0.08094539102860471,
"volume": 889.488568590106,
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"formula_full": "Li4 Cr8 P12 O48",
"formula_reduced": "LiCr2(PO4)3",
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"energy": -563.60606073,
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{
"id": "mp-1232422",
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"structure_string": "Yb3 Hf1\n1.0\n0.000000 3.975648 3.975648\n3.975648 0.000000 3.975648\n3.975648 3.975648 0.000000\nYb Hf\n3 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Hf\n",
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"formula_full": "Yb3 Hf1",
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{
"id": "mp-1027857",
"created_at": "2022-09-04T14:48:28.188686Z",
"structure_string": "Na1 Mg14 Zr1\n1.0\n6.474509 -0.032019 0.000000\n-3.264984 5.655118 0.000000\n0.000000 0.000000 10.245264\nNa Mg Zr\n1 14 1\ndirect\n0.169051 0.834525 0.125000 Na\n0.166340 0.333170 0.625000 Mg\n0.167026 0.833512 0.625000 Mg\n0.662077 0.326084 0.125000 Mg\n0.667197 0.333187 0.625000 Mg\n0.662077 0.835992 0.125000 Mg\n0.667197 0.834009 0.625000 Mg\n0.332410 0.171116 0.375681 Mg\n0.332410 0.171116 0.874319 Mg\n0.332410 0.661295 0.375681 Mg\n0.332410 0.661295 0.874319 Mg\n0.838176 0.169089 0.373516 Mg\n0.838176 0.169089 0.876484 Mg\n0.830586 0.665294 0.375533 Mg\n0.830586 0.665294 0.874467 Mg\n0.171870 0.335934 0.125000 Zr\n",
"nsites": 16,
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"elements": [
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"Mg",
"Zr"
],
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"formula_full": "Na1 Mg14 Zr1",
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{
"id": "mp-1193153",
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"structure_string": "Na2 Al2 Cr4 O20\n1.0\n2.715070 7.120586 0.000000\n-2.715070 7.120586 0.000000\n0.000000 3.807753 10.230110\nNa Al Cr O\n2 2 4 20\ndirect\n0.784352 0.215648 0.250000 Na\n0.215648 0.784352 0.750000 Na\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.360305 0.839730 0.038582 Cr\n0.160270 0.639695 0.461418 Cr\n0.639695 0.160270 0.961418 Cr\n0.839730 0.360305 0.538582 Cr\n0.148962 0.177875 0.569838 O\n0.822125 0.851038 0.930162 O\n0.851038 0.822125 0.430162 O\n0.177875 0.148962 0.069838 O\n0.679295 0.602852 0.079104 O\n0.397148 0.320705 0.420896 O\n0.320705 0.397148 0.920896 O\n0.602852 0.679295 0.579104 O\n0.847932 0.374910 0.385289 O\n0.625090 0.152068 0.114711 O\n0.152068 0.625090 0.614711 O\n0.374910 0.847932 0.885289 O\n0.210517 0.755148 0.125960 O\n0.244852 0.789483 0.374040 O\n0.789483 0.244852 0.874040 O\n0.755148 0.210517 0.625960 O\n0.012352 0.547831 0.157486 O\n0.452169 0.987648 0.342514 O\n0.987648 0.452169 0.842514 O\n0.547831 0.012352 0.657486 O\n",
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"volume": 395.555170994344,
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"formula_full": "Na2 Al2 Cr4 O20",
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{
"id": "mp-1187219",
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"structure_string": "Ta3 Pt1\n1.0\n4.128618 0.000000 0.000000\n0.000000 4.128618 0.000000\n0.000000 0.000000 4.128618\nTa Pt\n3 1\ndirect\n0.000000 0.500000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.000000 Pt\n",
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{
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