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{
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{
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"structure_string": "Ba4 Li2 B10 O20\n1.0\n0.000000 4.442765 -0.018776\n14.682084 0.000000 0.000000\n0.000000 -1.657670 -6.506141\nBa Li B O\n4 2 10 20\ndirect\n0.335424 0.910741 0.696595 Ba\n0.664577 0.410741 0.303405 Ba\n0.664577 0.089259 0.303405 Ba\n0.335424 0.589259 0.696595 Ba\n0.988143 0.750000 0.978191 Li\n0.011859 0.250000 0.021810 Li\n0.558362 0.663649 0.175747 B\n0.441639 0.163649 0.824253 B\n0.441639 0.336350 0.824253 B\n0.233121 0.250000 0.496133 B\n0.558362 0.836350 0.175747 B\n0.953157 0.420630 0.823113 B\n0.046844 0.920630 0.176887 B\n0.046844 0.579370 0.176887 B\n0.953157 0.079370 0.823113 B\n0.766880 0.750000 0.503867 B\n0.665696 0.831968 0.403624 O\n0.780894 0.354376 0.894553 O\n0.219108 0.854376 0.105447 O\n0.219108 0.645623 0.105447 O\n0.780894 0.145623 0.894553 O\n0.665696 0.668031 0.403624 O\n0.334306 0.168031 0.596377 O\n0.334306 0.331969 0.596377 O\n0.378159 0.250000 0.917291 O\n0.279053 0.413080 0.897543 O\n0.830724 0.487337 0.692062 O\n0.169277 0.987337 0.307938 O\n0.169277 0.512663 0.307938 O\n0.830724 0.012663 0.692062 O\n0.720948 0.586920 0.102457 O\n0.279053 0.086920 0.897543 O\n0.950838 0.750000 0.695461 O\n0.720948 0.913080 0.102457 O\n0.621843 0.750000 0.082710 O\n0.049164 0.250000 0.304540 O\n",
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"structure_string": "Ba4 Li4 Al4 F24\n1.0\n5.403288 -0.011770 0.000000\n-0.070590 8.502301 0.000000\n0.000000 0.000000 10.074523\nBa Li Al F\n4 4 4 24\ndirect\n0.698433 0.500824 0.807897 Ba\n0.301567 0.499176 0.192103 Ba\n0.698433 0.000824 0.692102 Ba\n0.301567 -0.000824 0.307897 Ba\n0.234181 0.179797 0.915568 Li\n0.765820 0.320203 0.415568 Li\n0.765820 0.820203 0.084432 Li\n0.234181 0.679797 0.584432 Li\n0.234654 0.770170 0.915724 Al\n0.765346 0.729830 0.415724 Al\n0.765346 0.229830 0.084276 Al\n0.234654 0.270170 0.584276 Al\n0.675871 0.526465 0.403253 F\n0.378272 0.746253 0.750474 F\n0.621728 0.753746 0.250474 F\n0.621728 0.253746 0.249525 F\n0.525801 0.207832 0.507167 F\n0.474199 0.292168 0.007167 F\n0.474199 0.792168 0.492832 F\n0.525801 0.707832 0.992832 F\n0.927167 0.305936 0.646724 F\n0.324130 0.973535 0.903253 F\n0.072833 0.194064 0.146724 F\n0.927167 0.805936 0.853276 F\n0.166318 0.057641 0.589901 F\n0.833683 0.442359 0.089901 F\n0.378272 0.246253 0.749525 F\n0.166318 0.557641 0.910098 F\n0.113150 0.292269 0.413486 F\n0.886851 0.207731 0.913486 F\n0.886851 0.707731 0.586513 F\n0.113150 0.792269 0.086513 F\n0.324130 0.473535 0.596747 F\n0.675871 0.026465 0.096747 F\n0.072833 0.694064 0.353276 F\n0.833683 0.942359 0.410098 F\n",
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{
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"structure_string": "Ba2 La1 U1 O6\n1.0\n5.515442 0.000000 3.184342\n1.838481 5.200009 3.184342\n-0.000000 -0.000000 6.368684\nBa La U O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.749999 Ba\n0.500000 0.500000 0.499999 La\n0.000000 0.000000 0.000000 U\n0.761460 0.238539 0.238539 O\n0.238539 0.761461 0.761460 O\n0.238539 0.761461 0.238539 O\n0.761460 0.238539 0.761460 O\n0.238539 0.238539 0.761460 O\n0.761460 0.761461 0.238539 O\n",
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"structure_string": "Ba3 La1 Ta3 O12\n1.0\n5.529967 -0.000578 8.153952\n2.503765 4.930689 8.153952\n-0.000942 -0.000578 9.852282\nBa La Ta O\n3 1 3 12\ndirect\n0.710965 0.710963 0.710962 Ba\n0.287878 0.287877 0.287877 Ba\n0.133079 0.133079 0.133079 Ba\n0.855487 0.855485 0.855484 La\n0.576451 0.576450 0.576449 Ta\n0.423605 0.423604 0.423603 Ta\n0.999618 0.999616 0.999615 Ta\n0.624534 0.124382 0.624532 O\n0.875005 0.378859 0.378859 O\n0.378860 0.378859 0.875003 O\n0.378860 0.875004 0.378858 O\n0.289118 0.795120 0.795119 O\n0.711015 0.208191 0.208191 O\n0.795121 0.289116 0.795119 O\n0.624534 0.624532 0.124382 O\n0.208192 0.208191 0.711014 O\n0.208192 0.711015 0.208191 O\n0.795122 0.795120 0.289115 O\n0.124384 0.624532 0.624532 O\n",
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"created_at": "2022-09-04T14:38:43.817319Z",
"updated_at": "2022-09-04T14:38:43.817338Z",
"structure_string": "Ba4 La2 Mn4 O14\n1.0\n5.592398 -0.000003 0.000030\n0.000021 10.434851 -2.795924\n-0.000030 0.000038 5.592329\nBa La Mn O\n4 2 4 14\ndirect\n-0.000000 0.363089 0.681525 Ba\n0.500000 0.363082 0.181523 Ba\n0.500000 0.636911 0.818476 Ba\n-0.000000 0.636918 0.318478 Ba\n-0.000000 0.000004 0.499993 La\n0.500000 -0.000004 0.000007 La\n-0.000000 0.814097 0.907067 Mn\n0.500000 0.185903 0.592934 Mn\n0.500000 0.814104 0.407073 Mn\n-0.000000 0.185896 0.092928 Mn\n0.250000 0.172628 0.336312 O\n0.749997 0.172622 0.836298 O\n0.249996 0.827379 0.663703 O\n0.750000 0.827372 0.163689 O\n0.250000 0.827372 0.163689 O\n0.750004 0.827378 0.663703 O\n0.999999 -0.000003 0.000019 O\n0.500000 0.370649 0.685296 O\n0.500000 0.629360 0.314717 O\n0.000000 0.629351 0.814705 O\n0.749999 0.172629 0.336311 O\n0.500001 0.000004 0.499982 O\n-0.000000 0.370640 0.185284 O\n0.250004 0.172622 0.836299 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"La",
"Mn",
"O"
],
"chemical_system": "Ba-La-Mn-O",
"density": 6.466509348019967,
"density_atomic": 0.07354165749658248,
"volume": 326.345649757966,
"volume_molar": 8.188747663567213,
"formula_full": "Ba4 La2 Mn4 O14",
"formula_reduced": "Ba2LaMn2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.489962160229885,
"spacegroup": 139
}
]
}