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{
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{
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{
"id": "mp-556587",
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"structure_string": "Au4 S4 Cl28\n1.0\n10.439159 0.000000 0.000000\n0.000000 9.082930 0.000000\n0.000000 3.682666 11.642100\nAu S Cl\n4 4 28\ndirect\n0.093609 0.785462 0.031388 Au\n0.406391 0.785462 0.531388 Au\n0.593609 0.214538 0.468612 Au\n0.906391 0.214538 0.968612 Au\n0.292923 0.237764 0.013480 S\n0.792923 0.762236 0.486520 S\n0.207077 0.237764 0.513480 S\n0.707077 0.762236 0.986520 S\n0.286359 0.431386 0.064842 Cl\n0.713641 0.568614 0.935158 Cl\n0.230952 0.694668 0.185594 Cl\n0.246591 0.947782 0.430067 Cl\n0.540346 0.867019 0.371110 Cl\n0.433761 0.374609 0.363870 Cl\n0.075692 0.300145 0.384857 Cl\n0.786359 0.568614 0.435158 Cl\n0.040346 0.132981 0.128890 Cl\n0.895139 0.901363 0.354567 Cl\n0.213641 0.431386 0.564842 Cl\n0.395139 0.098637 0.145433 Cl\n0.566239 0.625391 0.636130 Cl\n0.753409 0.052218 0.569933 Cl\n0.459654 0.132981 0.628890 Cl\n0.604861 0.901363 0.854567 Cl\n0.933761 0.625391 0.136130 Cl\n0.746591 0.052218 0.069933 Cl\n0.730952 0.305332 0.314406 Cl\n0.253409 0.947782 0.930067 Cl\n0.575692 0.699855 0.115143 Cl\n0.066239 0.374609 0.863870 Cl\n0.424308 0.300145 0.884857 Cl\n0.269048 0.694668 0.685594 Cl\n0.959654 0.867019 0.871110 Cl\n0.104861 0.098637 0.645433 Cl\n0.769048 0.305332 0.814406 Cl\n0.924308 0.699855 0.615143 Cl\n",
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"formula_full": "Au4 S4 Cl28",
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{
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"created_at": "2022-09-04T14:42:39.796656Z",
"structure_string": "Li12 Fe4 O16\n1.0\n3.485842 4.142810 2.530779\n1.546582 -1.085703 -7.413611\n-5.036061 2.948670 -4.951132\nLi Fe O\n12 4 16\ndirect\n0.374630 0.875684 0.376846 Li\n0.627001 0.128086 0.628989 Li\n0.866592 0.367512 0.868646 Li\n0.118889 0.619731 0.121072 Li\n0.747561 0.748566 0.747940 Li\n0.993469 0.001228 0.995440 Li\n0.247908 0.248743 0.248093 Li\n0.502335 0.496062 0.500768 Li\n0.746026 0.248818 0.247731 Li\n0.991572 0.496034 0.500245 Li\n0.245737 0.748632 0.747474 Li\n0.500433 0.001410 0.995149 Li\n0.123725 0.125769 0.625131 Fe\n0.369721 0.371714 0.870987 Fe\n0.872526 0.874361 0.374322 Fe\n0.620808 0.622608 0.122383 Fe\n0.214730 0.990884 0.489457 O\n0.483640 0.249010 0.748061 O\n0.731434 0.507420 0.006119 O\n0.964275 0.749215 0.247650 O\n0.278563 0.507374 0.005832 O\n0.528950 0.749142 0.247623 O\n0.761875 0.990582 0.489463 O\n0.009790 0.248720 0.747752 O\n0.370050 0.600902 0.642495 O\n0.621091 0.853121 0.892426 O\n0.872717 0.104521 0.143945 O\n0.123771 0.354470 0.395980 O\n0.370052 0.143734 0.099639 O\n0.621000 0.393897 0.351391 O\n0.872366 0.645164 0.602531 O\n0.123365 0.896925 0.852835 O\n",
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"volume": 279.03966005247736,
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"formula_full": "Li12 Fe4 O16",
"formula_reduced": "Li3FeO4",
"formula_anonymous": "AB3C4",
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"spacegroup": 71
},
{
"id": "mp-1147585",
"created_at": "2022-09-04T14:42:39.803175Z",
"structure_string": "Ba3 Fe2 Br1 O5\n1.0\n4.151184 0.000000 0.000000\n0.000000 4.151184 0.000000\n0.000000 0.000000 12.250565\nBa Fe Br O\n3 2 1 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.684743 Ba\n0.000000 0.000000 0.315257 Ba\n0.500000 0.500000 0.841937 Fe\n0.500000 0.500000 0.158063 Fe\n0.500000 0.500000 0.500000 Br\n0.500000 0.000000 0.811430 O\n0.000000 0.500000 0.811430 O\n0.500000 0.000000 0.188570 O\n0.000000 0.500000 0.188570 O\n0.500000 0.500000 0.000000 O\n",
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],
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"formula_full": "Ba3 Fe2 Br1 O5",
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"formula_anonymous": "AB2C3D5",
"energy": -74.24143176,
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{
"id": "mp-1475733",
"created_at": "2022-09-04T14:42:39.704107Z",
"structure_string": "Pd1 Au2 N4 Cl8\n1.0\n7.700384 0.000000 0.000000\n-2.399341 7.553969 0.000000\n-2.030600 -3.888590 7.085382\nPd Au N Cl\n1 2 4 8\ndirect\n0.500000 0.000000 0.000000 Pd\n0.750566 0.734233 0.705118 Au\n0.249434 0.265767 0.294882 Au\n0.271870 0.832302 0.960780 N\n0.728130 0.167698 0.039220 N\n0.687908 0.203252 0.717988 N\n0.312092 0.796748 0.282012 N\n0.680713 0.804669 0.966194 Cl\n0.319287 0.195331 0.033806 Cl\n0.955343 0.610694 0.789588 Cl\n0.044657 0.389306 0.210412 Cl\n0.831132 0.656996 0.460268 Cl\n0.168868 0.343004 0.539732 Cl\n0.538933 0.852731 0.630578 Cl\n0.461067 0.147269 0.369422 Cl\n",
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{
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"structure_string": "Mn1 Cr1 Re1\n1.0\n0.000000 2.869254 2.869254\n2.869254 0.000000 2.869254\n2.869254 2.869254 0.000000\nMn Cr Re\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n0.750000 0.750000 0.750000 Re\n",
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{
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{
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"structure_string": "Co8 H84 S12 N24 O48\n1.0\n10.124140 0.000000 -5.070702\n0.000000 10.032462 0.000000\n-0.207559 0.000000 15.899100\nCo H S N O\n8 84 12 24 48\ndirect\n0.265344 0.458492 0.758268 Co\n0.734656 0.958492 0.741732 Co\n0.734656 0.541508 0.241732 Co\n0.265344 0.041508 0.258268 Co\n0.995336 0.461555 0.674936 Co\n0.004664 0.961555 0.825064 Co\n0.004664 0.538445 0.325064 Co\n0.995336 0.038445 0.174936 Co\n0.124592 0.376738 0.858557 H\n0.875408 0.876738 0.641443 H\n0.875408 0.623262 0.141443 H\n0.124592 0.123262 0.358557 H\n0.125661 0.656717 0.694800 H\n0.874339 0.156717 0.805200 H\n0.874339 0.343283 0.305200 H\n0.125661 0.843283 0.194800 H\n0.134867 0.328027 0.613897 H\n0.865133 0.828027 0.886103 H\n0.865133 0.671973 0.386103 H\n0.134867 0.171973 0.113897 H\n0.363215 0.573873 0.658390 H\n0.636785 0.073873 0.841610 H\n0.636785 0.426127 0.341610 H\n0.363215 0.926127 0.158390 H\n0.385289 0.676656 0.748817 H\n0.614711 0.176656 0.751183 H\n0.614711 0.323344 0.251183 H\n0.385289 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