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"structure_string": "Li2 Ge2 P2 C2 O14\n1.0\n0.000000 5.030571 -0.055922\n6.214715 0.000000 0.000000\n0.000000 -0.583514 -8.499137\nLi Ge P C O\n2 2 2 2 14\ndirect\n0.776090 0.466363 0.179960 Li\n0.223911 0.966363 0.820040 Li\n0.213885 0.252500 0.337633 Ge\n0.786116 0.752500 0.662367 Ge\n0.271439 0.757555 0.428555 P\n0.728562 0.257555 0.571445 P\n0.286101 0.249928 0.062911 C\n0.713900 0.749927 0.937089 C\n0.524024 0.767223 0.819815 O\n0.796710 0.452496 0.675538 O\n0.811544 0.061120 0.671620 O\n0.127776 0.764766 0.584451 O\n0.423367 0.250687 0.525788 O\n0.576633 0.750686 0.474213 O\n0.475976 0.267223 0.180185 O\n0.188456 0.561120 0.328381 O\n0.203290 0.952496 0.324462 O\n0.952014 0.757770 0.876111 O\n0.047987 0.257770 0.123889 O\n0.670925 0.721739 0.076154 O\n0.872224 0.264766 0.415550 O\n0.329076 0.221740 0.923847 O\n",
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"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n3.408458 -0.000004 -0.000012\n-1.704233 2.951807 -0.000012\n-0.000120 -0.000211 36.382649\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333333 0.666674 0.331082 Te\n0.333358 0.666704 0.709715 Te\n0.333334 0.666659 0.227443 Te\n0.333336 0.666660 0.606740 Te\n0.333324 0.666651 0.096601 Mo\n0.333336 0.666671 0.468789 Mo\n0.666680 0.333350 0.658270 Mo\n0.666666 0.333335 0.279295 W\n0.666661 0.333323 0.423503 Se\n0.666675 0.333354 0.514066 Se\n0.666654 0.333310 0.055380 S\n0.666659 0.333325 0.137868 S\n",
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{
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"created_at": "2022-09-04T14:38:06.088188Z",
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"structure_string": "Li4 Mn3 Nb1 P4 O16\n1.0\n0.000000 4.734154 0.011076\n6.147317 0.000000 0.000000\n0.000000 -0.026905 -10.594161\nLi Mn Nb P O\n4 3 1 4 16\ndirect\n0.006828 0.246874 0.991715 Li\n0.006828 0.753126 0.991715 Li\n0.496268 0.747601 0.501964 Li\n0.496268 0.252400 0.501964 Li\n0.029980 0.000000 0.720078 Mn\n0.474990 0.000000 0.219145 Mn\n0.533628 0.500000 0.780815 Mn\n0.976066 0.500000 0.274724 Nb\n0.906536 0.000000 0.414750 P\n0.589542 0.000000 0.909582 P\n0.417259 0.500000 0.085267 P\n0.084992 0.500000 0.595262 P\n0.767297 0.800180 0.346051 O\n0.761037 0.500000 0.597484 O\n0.741254 0.500000 0.083857 O\n0.721426 0.201171 0.840435 O\n0.721426 0.798829 0.840435 O\n0.715239 0.000000 0.045534 O\n0.286650 0.500000 0.950981 O\n0.218924 0.298645 0.663708 O\n0.286036 0.297409 0.155372 O\n0.265028 0.000000 0.906203 O\n0.229614 0.000000 0.407815 O\n0.218924 0.701355 0.663708 O\n0.767297 0.199820 0.346051 O\n0.209614 0.500000 0.459492 O\n0.286036 0.702591 0.155372 O\n0.784983 0.000000 0.550517 O\n",
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"structure_string": "K2 Ni1 Pb1 N6 O12\n1.0\n6.452143 0.000000 3.725146\n2.150714 6.083138 3.725146\n0.000000 -0.000000 7.450293\nK Ni Pb N O\n2 1 1 6 12\ndirect\n0.250000 0.250001 0.250000 K\n0.749998 0.750000 0.750001 K\n0.000000 0.000000 0.000000 Ni\n0.499999 0.500000 0.500001 Pb\n0.195756 0.195755 0.804244 N\n0.804244 0.804245 0.195756 N\n0.195754 0.804245 0.195757 N\n0.804245 0.195755 0.804246 N\n0.195754 0.804245 0.804246 N\n0.804245 0.195755 0.195757 N\n0.154894 0.845105 0.359938 O\n0.640062 0.359938 0.845105 O\n0.845103 0.359938 0.154896 O\n0.640062 0.154894 0.359938 O\n0.359937 0.154894 0.845106 O\n0.359936 0.640063 0.154896 O\n0.845103 0.640063 0.359939 O\n0.640062 0.845105 0.154895 O\n0.154894 0.359938 0.640062 O\n0.154895 0.640063 0.845104 O\n0.359936 0.845105 0.640063 O\n0.845105 0.154894 0.640063 O\n",
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"structure_string": "Ba2 Na2 Sc2 Si4 O14\n1.0\n0.000000 6.864613 0.007232\n5.684181 0.000000 0.000000\n0.000000 -2.965606 -8.368844\nBa Na Sc Si O\n2 2 2 4 14\ndirect\n0.705720 0.250000 0.534713 Ba\n0.294279 0.750000 0.465287 Ba\n0.269542 0.750000 -0.000565 Na\n0.730458 0.250000 0.000565 Na\n0.698547 0.750000 0.266979 Sc\n0.301451 0.250000 0.733021 Sc\n0.643283 0.750000 0.845131 Si\n0.356716 0.250000 0.154869 Si\n0.949361 0.750000 0.681171 Si\n0.050637 0.250000 0.318829 Si\n0.916648 0.013318 0.315301 O\n0.083351 0.513317 0.684698 O\n0.264236 0.250000 0.474650 O\n0.735763 0.750000 0.525350 O\n0.365414 0.250000 0.974529 O\n0.634585 0.750000 0.025471 O\n0.108565 0.250000 0.148759 O\n0.461180 0.008175 0.250701 O\n0.461180 0.491825 0.250701 O\n0.538818 0.991824 0.749299 O\n0.916648 0.486682 0.315301 O\n0.891433 0.750000 0.851240 O\n0.538818 0.508175 0.749299 O\n0.083351 0.986682 0.684698 O\n",
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"structure_string": "Na4 Al2 P2 C2 O14\n1.0\n0.000000 5.136402 -0.022426\n6.361425 0.000000 0.000000\n0.000000 -0.235279 -8.831241\nNa Al P C O\n4 2 2 2 14\ndirect\n0.772547 0.508130 0.224404 Na\n0.772547 0.991871 0.224404 Na\n0.227452 0.491871 0.775596 Na\n0.227452 0.008129 0.775596 Na\n0.217786 0.250000 0.352313 Al\n0.782213 0.750001 0.647687 Al\n0.278836 0.750001 0.429780 P\n0.721164 0.250000 0.570220 P\n0.292440 0.250000 0.085435 C\n0.707559 0.750001 0.914565 C\n0.526884 0.750001 0.804950 O\n0.790917 0.052687 0.663083 O\n0.790917 0.447314 0.663083 O\n0.123681 0.750001 0.578378 O\n0.422415 0.250000 0.530389 O\n0.577585 0.750001 0.469612 O\n0.058547 0.250000 0.141242 O\n0.209082 0.552687 0.336917 O\n0.209082 0.947314 0.336917 O\n0.473115 0.250000 0.195051 O\n0.941453 0.750001 0.858758 O\n0.656158 0.750001 0.052464 O\n0.876319 0.250000 0.421623 O\n0.343841 0.250000 0.947536 O\n",
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"created_at": "2022-09-04T14:38:14.749412Z",
"updated_at": "2022-09-04T14:38:14.749437Z",
"structure_string": "Li2 V2 P2 O8 F2\n1.0\n5.174304 -0.020492 0.001662\n-0.740951 5.278286 0.009173\n-2.347359 -2.449414 6.431068\nLi V P O F\n2 2 2 8 2\ndirect\n0.264712 0.616831 0.190076 Li\n0.735287 0.383170 0.809923 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.320211 0.637742 0.763354 P\n0.679788 0.362260 0.236645 P\n0.313048 0.336805 0.659621 O\n0.686951 0.663197 0.340378 O\n0.370092 0.239610 0.078941 O\n0.754333 0.221741 0.395774 O\n0.629907 0.760392 0.921059 O\n0.245666 0.778261 0.604225 O\n0.120160 0.657367 0.886084 O\n0.879839 0.342635 0.113915 O\n0.134635 0.932841 0.266265 F\n0.865364 0.067161 0.733734 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-O-P-V",
"density": 3.248635003140319,
"density_atomic": 0.09107235101389798,
"volume": 175.68449504019438,
"volume_molar": 6.612479740509828,
"formula_full": "Li2 V2 P2 O8 F2",
"formula_reduced": "LiVPO4F",
"formula_anonymous": "ABCDE4",
"energy_above_hull": 2.2312254978125,
"spacegroup": 2
}
]
}