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{
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{
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"structure_string": "Li1 Ni1 P2 O7\n1.0\n5.083834 -0.006608 0.780330\n-1.198307 4.940595 0.780330\n0.021517 0.027324 4.433638\nLi Ni P O\n1 1 2 7\ndirect\n0.492815 0.507184 0.000000 Li\n0.122085 0.877913 0.000000 Ni\n0.573957 0.010294 0.407283 P\n0.989705 0.426042 0.592718 P\n0.423942 0.819974 0.719268 O\n0.395940 0.110356 0.189018 O\n0.782513 0.873049 0.263324 O\n0.126950 0.217485 0.736677 O\n0.180024 0.576056 0.280733 O\n0.709908 0.290090 0.500000 O\n0.889643 0.604059 0.810983 O\n",
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{
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{
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{
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"structure_string": "Li4 Ni2 P4 O14\n1.0\n6.938847 0.035614 3.226805\n4.754441 5.054123 3.226805\n0.003902 0.001698 7.583715\nLi Ni P O\n4 2 4 14\ndirect\n0.938126 0.646439 0.807045 Li\n0.353560 0.061875 0.692955 Li\n0.646441 0.938124 0.307045 Li\n0.061875 0.353560 0.192956 Li\n-0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.533779 0.247001 0.857364 P\n0.247001 0.533778 0.357364 P\n0.752999 0.466221 0.642637 P\n0.466222 0.752998 0.142637 P\n0.284215 0.940315 0.295633 O\n0.734801 0.661878 0.075674 O\n0.877701 0.332142 0.465911 O\n0.940316 0.284214 0.795633 O\n0.661879 0.734800 0.575674 O\n0.332143 0.877699 0.965910 O\n0.265199 0.338121 0.924327 O\n0.338122 0.265199 0.424327 O\n0.059684 0.715785 0.204368 O\n0.122300 0.667857 0.534090 O\n0.494272 0.505728 0.750000 O\n0.715786 0.059684 0.704368 O\n0.667858 0.122299 0.034090 O\n0.505729 0.494271 0.250001 O\n",
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{
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{
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"created_at": "2022-09-04T14:38:27.447957Z",
"updated_at": "2022-09-04T14:38:27.447978Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.787645 -0.000019 -0.000246\n0.000048 9.619629 -0.000342\n0.000360 0.000241 6.975047\nLi Ni P O\n4 4 4 16\ndirect\n0.240329 0.173408 0.987663 Li\n0.740330 0.326592 0.487663 Li\n0.240329 0.673408 0.512338 Li\n0.740331 0.826592 0.012336 Li\n0.721076 0.372612 0.985787 Ni\n0.221076 0.627388 0.014213 Ni\n0.221074 0.127389 0.485788 Ni\n0.721074 0.872612 0.514212 Ni\n0.255216 0.906866 0.240157 P\n0.755217 0.593134 0.740156 P\n0.255216 0.406866 0.259844 P\n0.755215 0.093133 0.759844 P\n0.129465 0.324286 0.427884 O\n0.629466 0.175714 0.927883 O\n0.129574 0.867506 0.442562 O\n0.629574 0.632495 0.942561 O\n0.129572 0.367504 0.057439 O\n0.629573 0.132495 0.557438 O\n0.572027 0.874472 0.251596 O\n0.698167 0.435446 0.715117 O\n0.572028 0.374472 0.248403 O\n0.072026 0.125528 0.748404 O\n0.698167 0.935446 0.784883 O\n0.198167 0.564554 0.284884 O\n0.629467 0.675714 0.572116 O\n0.198165 0.064554 0.215116 O\n0.072027 0.625528 0.751598 O\n0.129466 0.824285 0.072117 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.320800667885524,
"density_atomic": 0.08716269062235601,
"volume": 321.2383624240529,
"volume_molar": 6.9090808429626485,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.063324557142857,
"spacegroup": 33
}
]
}