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{
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"structure_string": "Li3 Ti3 Mn3 F18\n1.0\n8.762014 0.000000 -0.000000\n-4.381007 7.588127 0.000000\n-0.000000 0.000000 4.713686\nLi Ti Mn F\n3 3 3 18\ndirect\n0.000000 0.000000 0.000000 Li\n0.333333 0.666667 0.497135 Li\n0.666667 0.333333 0.502866 Li\n-0.000000 0.311440 0.500000 Ti\n0.688560 0.688560 0.500000 Ti\n0.311440 -0.000000 0.500000 Ti\n0.642926 -0.000000 0.000000 Mn\n0.357074 0.357074 0.000000 Mn\n-0.000000 0.642926 0.000000 Mn\n0.890124 0.779711 0.237556 F\n0.220290 0.110414 0.237556 F\n0.777614 0.218362 0.727276 F\n0.781638 0.559252 0.727276 F\n0.440748 0.222386 0.727276 F\n0.218361 0.777615 0.272724 F\n0.533209 0.111206 0.269924 F\n0.888794 0.422003 0.269924 F\n0.111206 0.533210 0.730076 F\n0.422003 0.888795 0.730076 F\n0.577997 0.466791 0.269924 F\n0.779710 0.890125 0.762445 F\n0.559252 0.781639 0.272724 F\n0.110414 0.220290 0.762445 F\n0.889586 0.109876 0.237556 F\n0.109876 0.889586 0.762445 F\n0.222385 0.440748 0.272724 F\n0.466790 0.577997 0.730076 F\n",
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"H",
"C",
"O"
],
"chemical_system": "C-H-O-P-Pr",
"density": 2.9708861524807766,
"density_atomic": 0.08917972571269155,
"volume": 336.39933023174314,
"volume_molar": 6.752813727417601,
"formula_full": "Pr2 P2 H10 C2 O14",
"formula_reduced": "PrPH5CO7",
"formula_anonymous": "ABCD5E7",
"energy_above_hull": 3.2343346566666678,
"spacegroup": 2
},
{
"id": "jvasp-99114",
"created_at": "2022-09-04T14:35:56.904584Z",
"updated_at": "2022-09-04T14:35:56.904613Z",
"structure_string": "Nd2 P2 H10 C2 O14\n1.0\n6.657046 0.059954 -0.498951\n-0.283739 6.622919 -2.408308\n0.108833 0.045357 7.490502\nNd P H C O\n2 2 10 2 14\ndirect\n0.868497 0.772483 0.059272 Nd\n0.131503 0.227517 0.940728 Nd\n0.330717 0.748318 0.981460 P\n0.669283 0.251682 0.018540 P\n0.439536 0.836529 0.562134 H\n0.714612 0.667856 0.622766 H\n0.532564 0.758543 0.362790 H\n0.560464 0.163471 0.437866 H\n0.285388 0.332144 0.377234 H\n0.835111 0.480453 0.658921 H\n0.605748 0.281331 0.201219 H\n0.164889 0.519547 0.341079 H\n0.467436 0.241456 0.637209 H\n0.394252 0.718669 0.798781 H\n0.934640 0.089548 0.498239 C\n0.065359 0.910452 0.501761 C\n0.817711 0.426366 0.034344 O\n0.824811 0.067982 0.349305 O\n0.518510 0.761408 0.112208 O\n0.559144 0.774153 0.498298 O\n0.481490 0.238592 0.887792 O\n0.199779 0.376002 0.284377 O\n0.946784 0.244280 0.646263 O\n0.182289 0.573634 0.965656 O\n0.203183 0.940244 0.042672 O\n0.175189 0.932018 0.650694 O\n0.796817 0.059756 0.957327 O\n0.053216 0.755720 0.353737 O\n0.800221 0.623998 0.715623 O\n0.440856 0.225847 0.501702 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Nd",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Nd-O-P",
"density": 3.0486189943245976,
"density_atomic": 0.09051022641688407,
"volume": 331.4542586803617,
"volume_molar": 6.653547337581967,
"formula_full": "Nd2 P2 H10 C2 O14",
"formula_reduced": "NdPH5CO7",
"formula_anonymous": "ABCD5E7",
"energy_above_hull": 3.2295254333333334,
"spacegroup": 2
}
]
}