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"structure_string": "Li6 Fe2 Si2 B2 O14\n1.0\n0.000000 4.995538 0.064010\n6.151458 0.000000 0.000000\n0.000000 -0.744487 -8.241282\nLi Fe Si B O\n6 2 2 2 14\ndirect\n0.237427 0.750000 0.103837 Li\n0.747153 0.002406 0.247948 Li\n0.747153 0.497595 0.247948 Li\n0.252847 0.502406 0.752052 Li\n0.252847 0.997595 0.752052 Li\n0.762573 0.250000 0.896163 Li\n0.200747 0.250000 0.314480 Fe\n0.799253 0.750000 0.685520 Fe\n0.725072 0.250000 0.570985 Si\n0.274927 0.750000 0.429015 Si\n0.292113 0.250000 0.038067 B\n0.707887 0.750000 0.961933 B\n0.519672 0.750000 0.823580 O\n0.818937 0.051555 0.699150 O\n0.818937 0.448445 0.699150 O\n0.396214 0.250000 0.522610 O\n0.130754 0.750000 0.595910 O\n0.869246 0.250000 0.404089 O\n0.636263 0.750000 0.113766 O\n0.181063 0.551555 0.300850 O\n0.181063 0.948446 0.300850 O\n0.480328 0.250000 0.176420 O\n0.032405 0.250000 0.086751 O\n0.967595 0.750000 0.913248 O\n0.603786 0.750000 0.477390 O\n0.363737 0.250000 0.886234 O\n",
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"structure_string": "Li4 Cu2 Ni2 P4 O16\n1.0\n0.000000 4.706217 -0.030280\n5.937055 0.000000 0.000000\n0.000000 -0.206641 -10.036500\nLi Cu Ni P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.968689 0.250000 0.277601 Cu\n0.031312 0.750001 0.722399 Cu\n0.487165 0.750001 0.222131 Ni\n0.512836 0.250000 0.777869 Ni\n0.579343 0.750001 0.907091 P\n0.079760 0.250000 0.595057 P\n0.920241 0.750001 0.404943 P\n0.420658 0.250000 0.092909 P\n0.713708 0.959971 0.836796 O\n0.713708 0.540030 0.836796 O\n0.226834 0.454902 0.667578 O\n0.226834 0.045099 0.667578 O\n0.754674 0.250000 0.598454 O\n0.802158 0.750001 0.548693 O\n0.197843 0.250000 0.451307 O\n0.747016 0.250000 0.094917 O\n0.773167 0.954902 0.332422 O\n0.773167 0.545099 0.332422 O\n0.286293 0.459971 0.163204 O\n0.286293 0.040029 0.163204 O\n0.252985 0.750001 0.905083 O\n0.708610 0.750001 0.051098 O\n0.245327 0.750001 0.401546 O\n0.291391 0.250000 0.948902 O\n",
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{
"id": "jvasp-37398",
"created_at": "2022-09-04T14:38:00.686014Z",
"updated_at": "2022-09-04T14:38:00.686026Z",
"structure_string": "Ti2 Pd2\n1.0\n0.000000 2.791158 0.016770\n4.577541 0.000000 0.000000\n0.000000 -0.204195 -4.890351\nTi Pd\n2 2\ndirect\n0.456457 0.250000 0.199119 Ti\n0.543542 0.750000 0.800881 Ti\n0.009511 0.250000 0.686909 Pd\n0.990488 0.750000 0.313091 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ti",
"Pd"
],
"chemical_system": "Pd-Ti",
"density": 8.202773099161222,
"density_atomic": 0.06403424039946502,
"volume": 62.466579989811486,
"volume_molar": 9.404563437361103,
"formula_full": "Ti2 Pd2",
"formula_reduced": "TiPd",
"formula_anonymous": "AB",
"energy_above_hull": 1.5534620166666668,
"spacegroup": 11
}
]
}