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{
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"structure_string": "Nb6 Fe16 Si7\n1.0\n6.885525 -0.000000 3.975359\n2.295175 6.491735 3.975359\n-0.000000 0.000000 7.950719\nNb Fe Si\n6 16 7\ndirect\n0.795565 0.795565 0.204435 Nb\n0.204435 0.795565 0.795566 Nb\n0.204435 0.795565 0.204435 Nb\n0.795566 0.204435 0.795565 Nb\n0.204435 0.204435 0.795565 Nb\n0.795566 0.204435 0.204435 Nb\n0.173525 0.173525 0.479424 Fe\n0.826475 0.826474 0.826476 Fe\n0.826475 0.826474 0.520576 Fe\n0.380009 0.380008 0.380009 Fe\n0.619992 0.619991 0.140027 Fe\n0.140026 0.619991 0.619992 Fe\n0.619992 0.140026 0.619991 Fe\n0.859974 0.380008 0.380009 Fe\n0.380008 0.859973 0.380009 Fe\n0.173525 0.479424 0.173525 Fe\n0.479424 0.173525 0.173525 Fe\n0.619992 0.619991 0.619992 Fe\n0.520576 0.826474 0.826476 Fe\n0.380009 0.380008 0.859974 Fe\n0.173525 0.173525 0.173525 Fe\n0.826475 0.520575 0.826475 Fe\n0.500000 0.000000 0.500000 Si\n-0.000000 0.500000 0.000000 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 -0.000000 Si\n0.500000 0.500000 0.500000 Si\n",
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{
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"structure_string": "Ce4 Cd2 Se8\n1.0\n7.730375 0.162968 -0.000000\n-2.423143 7.342589 -0.000000\n-2.653615 -3.752778 6.217734\nCe Cd Se\n4 2 8\ndirect\n0.113977 0.750000 0.863977 Ce\n0.250000 0.613978 0.363978 Ce\n0.386021 0.250000 0.636022 Ce\n0.750000 0.886022 0.136022 Ce\n0.625000 0.375000 0.250000 Cd\n0.874999 0.125000 0.749999 Cd\n0.007441 0.876248 0.510578 Se\n0.996862 0.365670 0.489422 Se\n0.492558 0.003136 0.868806 Se\n0.123752 0.134330 0.131193 Se\n0.376248 0.507441 0.010578 Se\n0.634329 0.623752 0.631193 Se\n0.503137 0.992559 0.368806 Se\n0.865669 0.496863 0.989421 Se\n",
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{
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"structure_string": "H12 Cl4 O20\n1.0\n8.951544 0.000000 0.000000\n0.000000 5.769561 -0.000000\n0.000000 0.000000 6.880967\nH Cl O\n12 4 20\ndirect\n0.211228 0.250000 0.610334 H\n0.711228 0.250000 0.889667 H\n0.788771 0.750000 0.389666 H\n0.288772 0.750000 0.110334 H\n0.818302 0.250000 0.674828 H\n0.898979 0.250000 0.906011 H\n0.318302 0.250000 0.825173 H\n0.398979 0.250000 0.593990 H\n0.101021 0.750000 0.093990 H\n0.181698 0.750000 0.325173 H\n0.601020 0.750000 0.406010 H\n0.681698 0.750000 0.174828 H\n0.561240 0.750000 0.815631 Cl\n0.061240 0.750000 0.684370 Cl\n0.938759 0.250000 0.315631 Cl\n0.438759 0.250000 0.184369 Cl\n0.071854 0.545578 0.805899 O\n0.309636 0.250000 0.676220 O\n0.809636 0.250000 0.823780 O\n0.428146 0.045578 0.305898 O\n0.928146 0.454422 0.194102 O\n0.571854 0.545578 0.694102 O\n0.071854 0.954422 0.805899 O\n0.571854 0.954422 0.694102 O\n0.428146 0.454422 0.305898 O\n0.312838 0.250000 0.046117 O\n0.421053 0.750000 0.921519 O\n0.921052 0.750000 0.578482 O\n0.578947 0.250000 0.078482 O\n0.078947 0.250000 0.421518 O\n0.687162 0.750000 0.953883 O\n0.187162 0.750000 0.546117 O\n0.190364 0.750000 0.176220 O\n0.812837 0.250000 0.453883 O\n0.928146 0.045578 0.194102 O\n0.690363 0.750000 0.323780 O\n",
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{
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"structure_string": "K2 Cr4 Fe2 O16\n1.0\n5.538074 -0.000153 -0.000136\n-2.768490 7.489545 3.617841\n0.000032 -0.140555 8.500062\nK Cr Fe O\n2 4 2 16\ndirect\n0.499980 0.000000 0.500001 K\n0.000020 -0.000000 0.000001 K\n0.645694 0.291359 0.974216 Cr\n0.145686 0.291359 0.474217 Cr\n0.854306 0.708642 0.525782 Cr\n0.354313 0.708641 0.025782 Cr\n0.750001 0.500002 0.250001 Fe\n0.249999 0.499998 0.749998 Fe\n0.906482 0.313757 0.353951 O\n0.406511 0.313769 0.853936 O\n0.092773 0.686202 0.146122 O\n0.592756 0.686214 0.646108 O\n0.407227 0.313798 0.353878 O\n0.907241 0.313785 0.853891 O\n0.274477 0.549002 0.956764 O\n0.451511 0.903171 0.864948 O\n0.225523 0.451000 0.543232 O\n0.725536 0.451000 0.043234 O\n0.093491 0.686230 0.646062 O\n0.951530 0.903173 0.364947 O\n0.048486 0.096829 0.635051 O\n0.548470 0.096829 0.135053 O\n0.774462 0.549000 0.456767 O\n0.593515 0.686243 0.146048 O\n",
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{
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"created_at": "2022-09-04T14:37:40.140767Z",
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"structure_string": "Te2 Mo1 W3 Se6\n1.0\n3.383090 0.000000 0.000000\n-1.691545 2.929847 -0.000274\n0.000000 -0.003357 35.852679\nTe Mo W Se\n2 1 3 6\ndirect\n0.333276 0.666550 0.334163 Te\n0.333291 0.666581 0.229047 Te\n0.666618 0.333234 0.281601 Mo\n0.333022 0.666044 0.087712 W\n0.333395 0.666790 0.475359 W\n0.666999 0.333997 0.658243 W\n0.333753 0.667505 0.704566 Se\n0.666304 0.332606 0.041393 Se\n0.666652 0.333302 0.428958 Se\n0.666393 0.332786 0.134118 Se\n0.666776 0.333549 0.521723 Se\n0.333529 0.667059 0.611866 Se\n",
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"structure_string": "Ba4 Y2 Mn6 O14\n1.0\n5.549571 0.000135 -0.095787\n2.843000 11.535273 2.726322\n0.136759 0.000131 5.548713\nBa Y Mn O\n4 2 6 14\ndirect\n0.587461 0.825078 0.087465 Ba\n0.087464 0.825078 0.587462 Ba\n0.912539 0.174914 0.412542 Ba\n0.412544 0.174914 0.912538 Ba\n0.749999 0.499998 0.250001 Y\n0.250003 0.499998 0.749998 Y\n0.325522 0.348941 0.325520 Mn\n0.674481 0.651051 0.674481 Mn\n0.173049 0.653907 0.173050 Mn\n0.826945 0.346105 0.826942 Mn\n0.500001 -0.000002 0.500001 Mn\n0.000001 -0.000001 0.000002 Mn\n0.584030 0.831958 0.584031 O\n0.083019 0.833954 0.083021 O\n0.061846 0.377050 0.561086 O\n0.561089 0.377050 0.061844 O\n0.438911 0.622957 0.938145 O\n0.938145 0.622957 0.438912 O\n0.750133 -0.000004 0.249873 O\n0.561562 0.375754 0.561560 O\n0.438431 0.624256 0.438431 O\n0.937326 0.624256 0.937326 O\n0.249872 -0.000005 0.750134 O\n0.916984 0.166045 0.916982 O\n0.062670 0.375755 0.062667 O\n0.415973 0.168032 0.415972 O\n",
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"structure_string": "Rb1 Cl1\n1.0\n7.668979 0.000000 0.000000\n0.000000 7.668979 0.000000\n0.000000 -0.000000 6.041758\nRb Cl\n1 1\ndirect\n0.000000 0.000000 0.750016 Rb\n0.000000 0.000000 0.249984 Cl\n",
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"formula_full": "As2 H6 C2 N2 O2 F18",
"formula_reduced": "AsH3CNOF9",
"formula_anonymous": "ABCDE3F9",
"energy_above_hull": 1.64476694015625,
"spacegroup": 2
}
]
}