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{
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{
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{
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{
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"structure_string": "Y6 Al2 Co2 S14\n1.0\n4.744685 -8.218035 0.000000\n4.744685 8.218035 0.000000\n-0.000000 0.000000 6.153093\nY Al Co S\n6 2 2 14\ndirect\n0.782874 0.625116 0.774895 Y\n0.842240 0.217125 0.774895 Y\n0.374883 0.157759 0.774895 Y\n0.217125 0.374883 0.274895 Y\n0.157759 0.782874 0.274895 Y\n0.625116 0.842240 0.274895 Y\n0.666666 0.333333 0.347363 Al\n0.333333 0.666666 0.847363 Al\n0.000000 0.000000 0.935937 Co\n0.000000 0.000000 0.435937 Co\n0.477876 0.564438 0.000077 S\n0.435561 0.913437 0.000077 S\n0.086562 0.522123 0.000077 S\n0.522123 0.435561 0.500077 S\n0.564438 0.086562 0.500077 S\n0.913437 0.477876 0.500077 S\n0.901750 0.127340 0.180937 S\n0.098249 0.872659 0.680937 S\n0.127340 0.225589 0.680937 S\n0.225589 0.098249 0.180937 S\n0.666666 0.333333 0.984968 S\n0.872659 0.774410 0.180937 S\n0.774410 0.901750 0.680937 S\n0.333333 0.666666 0.484968 S\n",
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{
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{
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"structure_string": "H6 C14 N2 O2\n1.0\n3.625778 0.041647 0.032401\n0.259193 5.425963 0.022036\n-0.020198 -0.005143 11.653192\nH C N O\n6 14 2 2\ndirect\n0.441697 0.384571 0.764101 H\n0.366337 0.477875 0.977367 H\n0.809244 0.183997 0.900983 H\n0.660697 0.356437 0.477485 H\n0.586104 0.449896 0.264246 H\n0.218079 0.650381 0.400965 H\n0.083951 0.822682 0.371407 C\n0.045486 0.877111 0.255300 C\n0.867512 0.101502 0.221090 C\n0.046624 0.881400 0.071686 C\n0.723278 0.280072 0.296145 C\n0.764922 0.225730 0.412475 C\n0.942355 0.000422 0.449813 C\n0.980916 0.953028 0.571715 C\n0.982166 0.957349 0.755309 C\n0.943423 0.011699 0.871405 C\n0.084936 0.833935 0.949769 C\n0.262365 0.608628 0.912382 C\n0.304366 0.554374 0.796043 C\n0.160187 0.732977 0.721044 C\n0.870585 0.091513 0.658149 N\n0.157113 0.742955 0.158077 N\n0.161880 0.728025 0.603004 O\n0.865767 0.106446 0.103042 O\n",
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"formula_anonymous": "ABC3D6E6",
"energy_above_hull": 5.140370383610548,
"spacegroup": 149
},
{
"id": "jvasp-86775",
"created_at": "2022-09-04T14:36:03.544487Z",
"updated_at": "2022-09-04T14:36:03.544518Z",
"structure_string": "K1 Co1 Au3 C6 N6\n1.0\n6.717009 -0.000000 0.000000\n-3.358505 5.817100 -0.000000\n0.000000 0.000000 7.597588\nK Co Au C N\n1 1 3 6 6\ndirect\n0.333333 0.666667 0.500000 K\n0.000000 0.000000 0.500000 Co\n0.503714 0.007427 0.000000 Au\n0.992573 0.496286 0.000000 Au\n0.503714 0.496286 0.000000 Au\n0.667493 0.659927 0.782619 C\n0.992435 0.332508 0.782619 C\n0.340073 0.332508 0.217382 C\n0.340073 0.007565 0.782619 C\n0.667493 0.007565 0.217382 C\n0.992436 0.659927 0.217382 C\n0.235704 0.003408 0.657989 N\n0.996593 0.764296 0.342011 N\n0.767704 0.003408 0.342011 N\n0.235704 0.232296 0.342011 N\n0.767704 0.764296 0.657989 N\n0.996593 0.232296 0.657989 N\n",
"nsites": 17,
"nelements": 5,
"elements": [
"K",
"Co",
"Au",
"C",
"N"
],
"chemical_system": "Au-C-Co-K-N",
"density": 4.726785613341592,
"density_atomic": 0.0572651921672871,
"volume": 296.864453896154,
"volume_molar": 10.516232517665705,
"formula_full": "K1 Co1 Au3 C6 N6",
"formula_reduced": "KCoAu3(CN)6",
"formula_anonymous": "ABC3D6E6",
"energy_above_hull": 5.225642418235293,
"spacegroup": 149
}
]
}