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"structure_string": "Cr4 H48 I6 N18\n1.0\n7.606984 0.000000 0.000000\n-3.803492 6.587918 0.000000\n0.000000 -0.000000 17.362185\nCr H I N\n4 48 6 18\ndirect\n0.333336 0.666671 0.329197 Cr\n0.666664 0.333329 0.670803 Cr\n0.666664 0.333329 0.829197 Cr\n0.333336 0.666671 0.170803 Cr\n0.682287 0.731359 0.390105 H\n0.049071 0.731359 0.390105 H\n0.682269 0.950934 0.390111 H\n0.268658 0.317728 0.390107 H\n0.731334 0.049066 0.609889 H\n0.950930 0.682273 0.609893 H\n0.317712 0.268642 0.609895 H\n0.317731 0.049066 0.609889 H\n0.731342 0.682273 0.609893 H\n0.731334 0.049066 0.890111 H\n0.317712 0.268642 0.890105 H\n0.049069 0.317728 0.390107 H\n0.950929 0.268642 0.890105 H\n0.317731 0.049066 0.890111 H\n0.731342 0.682273 0.890108 H\n0.268665 0.950934 0.109889 H\n0.049069 0.317728 0.109893 H\n0.682287 0.731359 0.109895 H\n0.049071 0.731359 0.109895 H\n0.682269 0.950934 0.109889 H\n0.268658 0.317728 0.109893 H\n0.950930 0.682273 0.890108 H\n0.268665 0.950934 0.390111 H\n0.950929 0.268642 0.609895 H\n0.221047 0.442093 0.041200 H\n0.557912 0.778947 0.041201 H\n0.603003 0.986919 0.250000 H\n0.013074 0.616084 0.250000 H\n0.603010 0.616084 0.250000 H\n0.013074 0.396996 0.250000 H\n0.383916 0.986919 0.250000 H\n0.616078 0.603004 0.750000 H\n0.396997 0.013081 0.750000 H\n0.986926 0.383916 0.750000 H\n0.396990 0.383916 0.750000 H\n0.986925 0.603004 0.750000 H\n0.383922 0.396996 0.250000 H\n0.221034 0.778947 0.458800 H\n0.221047 0.442093 0.458800 H\n0.616084 0.013081 0.750000 H\n0.557912 0.778947 0.458800 H\n0.778965 0.221054 0.541201 H\n0.778953 0.557907 0.541200 H\n0.442088 0.221054 0.541201 H\n0.778965 0.221054 0.958800 H\n0.778953 0.557907 0.958800 H\n0.442088 0.221054 0.958800 H\n0.221034 0.778947 0.041201 H\n0.333335 0.666670 0.594314 I\n0.666665 0.333331 0.405686 I\n0.666665 0.333331 0.094314 I\n-0.000002 -0.000005 0.750000 I\n0.000002 0.000005 0.250000 I\n0.333335 0.666670 0.905686 I\n0.797781 0.202219 0.598989 N\n0.202218 0.797781 0.098989 N\n0.404437 0.202219 0.901011 N\n0.797778 0.595557 0.901011 N\n0.797781 0.202219 0.901011 N\n0.404437 0.202219 0.598989 N\n0.797778 0.595557 0.598989 N\n0.595563 0.797781 0.401011 N\n0.447620 0.552386 0.250000 N\n0.202218 0.797781 0.401011 N\n0.895234 0.447614 0.750000 N\n0.552385 0.104771 0.750000 N\n0.552380 0.447614 0.750000 N\n0.104766 0.552386 0.250000 N\n0.447615 0.895230 0.250000 N\n0.202222 0.404443 0.098989 N\n0.202222 0.404443 0.401011 N\n0.595563 0.797781 0.098989 N\n",
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"volume_molar": 12.276814978903777,
"formula_full": "Sm1 Mg16 Al12",
"formula_reduced": "Sm(Mg4Al3)4",
"formula_anonymous": "AB12C16",
"energy_above_hull": 0.3588671474137933,
"spacegroup": 217
},
{
"id": "jvasp-118836",
"created_at": "2022-09-04T14:38:29.500902Z",
"updated_at": "2022-09-04T14:38:29.500930Z",
"structure_string": "Li1 Ca1 As1\n1.0\n3.142493 0.000000 0.000000\n0.000000 3.142493 0.000000\n-0.000000 -0.000000 8.458505\nLi Ca As\n1 1 1\ndirect\n0.000000 0.000000 -0.074987 Li\n0.000000 0.000000 0.546241 Ca\n0.000000 0.000000 0.215676 As\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Li",
"Ca",
"As"
],
"chemical_system": "As-Ca-Li",
"density": 2.424125928419625,
"density_atomic": 0.03591525931302676,
"volume": 83.52995516064324,
"volume_molar": 16.767638255129402,
"formula_full": "Li1 Ca1 As1",
"formula_reduced": "LiCaAs",
"formula_anonymous": "ABC",
"energy_above_hull": 0.8030007233333334,
"spacegroup": 99
}
]
}