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"structure_string": "Y6 Cr1 Ge2 S14\n1.0\n6.010402 -0.002360 0.013949\n-0.007770 8.388344 4.789801\n-0.022314 0.046151 9.659270\nY Cr Ge S\n6 1 2 14\ndirect\n0.738008 0.217405 0.634670 Y\n0.738014 0.634667 0.147943 Y\n0.738007 0.147935 0.217415 Y\n0.227516 0.788041 0.359519 Y\n0.227479 0.359536 0.852414 Y\n0.227499 0.852424 0.788032 Y\n0.557155 -0.000001 0.000010 Cr\n0.167015 0.333333 0.333345 Ge\n0.653825 0.666656 0.666656 Ge\n0.494166 0.908758 0.523422 S\n0.006062 0.430594 0.089403 S\n0.006082 0.480011 0.430619 S\n0.006078 0.089393 0.480029 S\n0.027142 0.666675 0.666650 S\n0.541656 0.333334 0.333341 S\n0.319934 0.103084 0.139452 S\n0.791048 0.246269 0.898036 S\n0.791058 0.855726 0.246237 S\n0.494169 0.523425 0.567782 S\n0.319942 0.757463 0.103066 S\n0.319950 0.139438 0.757496 S\n0.791049 0.898030 0.855717 S\n0.494150 0.567800 0.908750 S\n",
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"structure_string": "La6 Mg1 Ge2 S14\n1.0\n10.379257 0.000000 0.000000\n-5.189628 8.988700 0.000000\n-0.000000 -0.000000 5.836360\nLa Mg Ge S\n6 1 2 14\ndirect\n0.564625 0.024050 0.246237 La\n0.975950 0.540575 0.246237 La\n0.459425 0.435375 0.246237 La\n0.103698 0.309666 0.754758 La\n0.690334 0.794033 0.754758 La\n0.205967 0.896301 0.754758 La\n0.333333 0.666667 0.487279 Mg\n0.666667 0.333333 0.827449 Ge\n0.000000 0.000000 0.337338 Ge\n0.173681 0.421261 0.247118 S\n0.421660 0.509208 0.724688 S\n0.087549 0.578340 0.724688 S\n0.490792 0.912451 0.724688 S\n0.000000 0.000000 0.959893 S\n0.666667 0.333333 0.451028 S\n0.747714 0.561044 0.979333 S\n0.854055 0.082383 0.486170 S\n0.228328 0.145946 0.486170 S\n0.578739 0.752419 0.247118 S\n0.813330 0.252286 0.979333 S\n0.438956 0.186670 0.979333 S\n0.917618 0.771672 0.486170 S\n0.247581 0.826319 0.247118 S\n",
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"energy_above_hull": 2.479374463043478,
"spacegroup": 2
},
{
"id": "jvasp-119506",
"created_at": "2022-09-04T14:38:51.487459Z",
"updated_at": "2022-09-04T14:38:51.487485Z",
"structure_string": "Ca8 Yb3 Se12\n1.0\n5.889571 0.000000 0.000000\n0.000000 5.889571 0.000000\n-0.000000 -0.000000 17.730016\nYb Ca Se\n3 8 12\ndirect\n-0.000000 0.500000 0.164703 Yb\n0.500000 0.500000 -0.000000 Yb\n0.500000 -0.000000 0.835297 Yb\n0.000000 0.000000 0.331701 Ca\n-0.000000 0.500000 0.499890 Ca\n0.000000 0.000000 0.668299 Ca\n-0.000000 0.500000 0.836238 Ca\n0.500000 -0.000000 0.163762 Ca\n0.500000 0.500000 0.332233 Ca\n0.500000 -0.000000 0.500111 Ca\n0.500000 0.500000 0.667767 Ca\n-0.000000 0.500000 0.666880 Se\n0.500000 -0.000000 0.999046 Se\n0.500000 0.500000 0.833840 Se\n0.000000 0.000000 0.500000 Se\n-0.000000 0.500000 0.332566 Se\n0.500000 0.500000 0.166160 Se\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.165990 Se\n0.500000 -0.000000 0.333120 Se\n0.000000 0.000000 0.834011 Se\n0.500000 -0.000000 0.667434 Se\n-0.000000 0.500000 0.000954 Se\n",
"nsites": 23,
"nelements": 3,
"elements": [
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"Ca",
"Se"
],
"chemical_system": "Ca-Se-Yb",
"density": 4.825711497507305,
"density_atomic": 0.0373982590176489,
"volume": 615.001890573192,
"volume_molar": 16.102730229121214,
"formula_full": "Ca8 Yb3 Se12",
"formula_reduced": "Ca8(YbSe4)3",
"formula_anonymous": "A3B8C12",
"energy_above_hull": 0.5138432982608696,
"spacegroup": 115
}
]
}