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{
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{
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"structure_string": "Ti2 Fe1 Ni1 Sb2\n1.0\n4.014634 -0.001945 5.972276\n1.819311 3.578743 5.972276\n-0.003173 -0.001945 7.196205\nTi Fe Ni Sb\n2 1 1 2\ndirect\n0.371894 0.371893 0.371895 Ti\n0.878859 0.878855 0.878860 Ti\n0.997102 0.997098 0.997104 Fe\n0.501092 0.501089 0.501092 Ni\n0.123633 0.123633 0.123633 Sb\n0.627424 0.627421 0.627425 Sb\n",
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{
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"structure_string": "Zn1 H16 C10 O4\n1.0\n3.833546 0.159563 0.558946\n1.673126 4.408013 0.131868\n0.728581 -0.066207 14.829540\nZn H C O\n1 16 10 4\ndirect\n0.081324 0.089634 0.159627 Zn\n0.306726 0.931415 0.537026 H\n0.781872 0.311396 0.924784 H\n0.188009 0.277264 0.965712 H\n0.051248 0.382410 0.765060 H\n0.481313 0.326052 0.799853 H\n0.328036 0.419603 0.601627 H\n0.769640 0.353445 0.631810 H\n0.571600 0.447426 0.436536 H\n0.029507 0.366124 0.458069 H\n0.703608 0.850862 0.871135 H\n0.132034 0.798467 0.906948 H\n0.014989 0.899607 0.704030 H\n0.455268 0.832800 0.735546 H\n0.567044 0.970960 0.372190 H\n0.048577 0.838771 0.379707 H\n0.762626 0.847200 0.561598 H\n0.660948 0.582537 0.043983 C\n0.915384 0.448625 0.952116 C\n0.980199 0.674789 0.881090 C\n0.207399 0.506342 0.789208 C\n0.287515 0.715351 0.713737 C\n0.757622 0.557330 0.452246 C\n0.577173 0.739158 0.544090 C\n0.823498 0.758306 0.372828 C\n0.927786 0.604094 0.278092 C\n0.497353 0.538143 0.622177 C\n0.647068 0.401313 0.109159 O\n0.884348 0.770311 0.208317 O\n0.044009 0.309355 0.273189 O\n0.456655 0.872829 0.050335 O\n",
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{
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"structure_string": "Na2 Cu1 As1 F6\n1.0\n5.121524 -0.000000 2.956913\n1.707175 4.828619 2.956913\n-0.000000 -0.000000 5.913826\nNa Cu As F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.499999 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 As\n0.752839 0.247160 0.247160 F\n0.247160 0.247160 0.752840 F\n0.247159 0.752840 0.752840 F\n0.247159 0.752840 0.247160 F\n0.752839 0.247160 0.752840 F\n0.752838 0.752840 0.247160 F\n",
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{
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"updated_at": "2022-09-04T14:36:55.750632Z",
"structure_string": "K2 Ag1 As1 Br6\n1.0\n6.638407 -0.000000 3.832686\n2.212802 6.258751 3.832686\n-0.000000 -0.000000 7.665373\nK Ag As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 As\n0.754460 0.245540 0.245540 Br\n0.245540 0.245540 0.754460 Br\n0.245540 0.754460 0.754461 Br\n0.245540 0.754460 0.245540 Br\n0.754460 0.245540 0.754460 Br\n0.754460 0.754460 0.245540 Br\n",
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{
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"structure_string": "Ti1 H16 C9 O4\n1.0\n5.011753 0.104413 -0.731091\n-0.948948 6.577363 -1.619150\n-0.747406 0.189600 8.001488\nTi H C O\n1 16 9 4\ndirect\n0.304079 0.364663 0.699405 Ti\n0.633315 0.701222 -0.002126 H\n0.939445 0.599386 0.629650 H\n0.103743 0.068703 0.409430 H\n0.837944 0.179939 0.491068 H\n0.006427 -0.005625 0.591905 H\n0.858297 0.829477 0.198173 H\n0.116224 0.689718 0.857082 H\n0.267590 0.755512 0.689476 H\n0.451981 0.882370 0.328300 H\n0.728854 0.602879 0.371506 H\n0.547066 0.457421 0.163956 H\n0.056501 0.068864 0.066252 H\n0.845513 0.933895 0.862327 H\n0.425022 0.017168 -0.033971 H\n0.642097 0.145422 0.173709 H\n0.235619 0.728401 0.131028 H\n0.624295 0.022265 0.058667 C\n0.856812 0.062405 0.973716 C\n0.527105 0.570150 0.277588 C\n0.446852 0.759630 0.214636 C\n0.871820 0.242668 0.894945 C\n0.320545 0.470694 0.352756 C\n0.142501 0.639034 0.724632 C\n0.033441 0.119584 0.527681 C\n0.649819 0.822328 0.114987 C\n0.425560 0.425992 0.508161 O\n0.102938 0.304359 0.873942 O\n0.656164 0.321503 0.840009 O\n0.075146 0.428663 0.277035 O\n",
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"structure_string": "Rb2 Li1 Bi1 I6\n1.0\n7.315980 -0.000000 4.223883\n2.438660 6.897572 4.223883\n-0.000000 -0.000000 8.447766\nRb Li Bi I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Bi\n0.743722 0.256278 0.256278 I\n0.256279 0.256278 0.743722 I\n0.256279 0.743721 0.743722 I\n0.256279 0.743721 0.256278 I\n0.743722 0.256278 0.743722 I\n0.743722 0.743721 0.256278 I\n",
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{
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"structure_string": "H4 C6 S4 O2\n1.0\n4.572835 0.069617 0.197336\n0.399750 4.365272 0.403492\n0.134288 0.327906 11.358341\nH C S O\n4 6 4 2\ndirect\n0.280102 0.197369 0.865942 H\n0.780116 0.197376 0.365941 H\n0.531540 0.335758 0.753147 H\n0.031549 0.335766 0.253145 H\n0.152162 0.653308 0.784805 C\n0.652173 0.653315 0.284805 C\n0.662900 0.167757 0.189016 C\n0.162891 0.167750 0.689016 C\n0.295166 0.331399 0.778250 C\n0.795176 0.331406 0.278248 C\n0.455431 0.310634 0.082292 S\n0.955425 0.310628 0.582292 S\n0.888568 0.750285 0.880350 S\n0.388579 0.750290 0.380350 S\n0.272333 0.851131 0.699490 O\n0.772342 0.851139 0.199489 O\n",
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"structure_string": "Cd2 Ga1 Cu1 Te4\n1.0\n5.786796 0.039439 -5.236262\n-1.113631 5.678767 -5.236262\n-0.032231 -0.039439 7.804128\nCd Ga Cu Te\n2 1 1 4\ndirect\n0.750001 0.250000 0.500001 Cd\n0.250000 0.750000 0.500001 Cd\n0.500000 0.500000 0.000001 Ga\n0.000000 0.000000 0.000000 Cu\n0.642018 0.642018 0.509681 Te\n0.357983 0.867664 0.000001 Te\n0.132337 0.132337 0.490320 Te\n0.867664 0.357983 0.000001 Te\n",
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"created_at": "2022-09-04T14:35:48.102331Z",
"updated_at": "2022-09-04T14:35:48.102354Z",
"structure_string": "Au4 C4 S8 Cl12\n1.0\n5.098832 7.514913 0.061753\n-5.098832 7.514913 0.061753\n0.000000 5.644359 9.095171\nAu C S Cl\n4 4 8 12\ndirect\n0.945366 0.710536 0.539312 Au\n0.289464 0.054634 0.960687 Au\n0.054634 0.289464 0.460687 Au\n0.710536 0.945366 0.039312 Au\n0.251650 0.697415 0.550406 C\n0.302585 0.748350 0.949593 C\n0.748350 0.302585 0.449593 C\n0.697415 0.251650 0.050406 C\n0.147413 0.835145 0.074554 S\n0.164855 0.852587 0.425445 S\n0.548465 0.138576 0.168270 S\n0.861424 0.451535 0.331729 S\n0.451535 0.861424 0.831729 S\n0.138576 0.548465 0.668270 S\n0.852587 0.164855 0.925445 S\n0.835145 0.147413 0.574554 S\n0.896876 0.787446 0.885484 Cl\n0.435834 0.692796 0.554695 Cl\n0.307204 0.564166 0.945304 Cl\n0.564166 0.307204 0.445304 Cl\n0.692796 0.435834 0.054695 Cl\n0.787446 0.896876 0.385484 Cl\n0.539022 0.750085 0.176986 Cl\n0.249915 0.460978 0.323014 Cl\n0.460978 0.249915 0.823013 Cl\n0.750085 0.539022 0.676986 Cl\n0.212554 0.103124 0.614515 Cl\n0.103124 0.212554 0.114515 Cl\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Au",
"C",
"S",
"Cl"
],
"chemical_system": "Au-C-Cl-S",
"density": 3.634688067760092,
"density_atomic": 0.04037782398839657,
"volume": 693.4499493594899,
"volume_molar": 14.914475732348999,
"formula_full": "Au4 C4 S8 Cl12",
"formula_reduced": "AuCS2Cl3",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 1.7064642532142855,
"spacegroup": 15
}
]
}