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{
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"structure_string": "Li4 Ti4 O10\n1.0\n3.062233 7.860774 0.000000\n-3.062233 7.860774 0.000000\n0.000000 0.000000 5.217275\nLi Ti O\n4 4 10\ndirect\n0.405724 0.703136 0.642855 Li\n0.296864 0.594276 0.142854 Li\n0.594276 0.296864 0.642855 Li\n0.703136 0.405724 0.142854 Li\n0.016410 0.700450 0.639667 Ti\n0.299549 0.983589 0.139667 Ti\n0.700450 0.016410 0.139667 Ti\n0.983589 0.299549 0.639667 Ti\n0.588692 0.278817 0.021753 O\n0.993726 0.760150 0.989484 O\n0.239850 0.006274 0.489483 O\n0.760150 0.993726 0.489483 O\n0.000000 0.500000 0.567260 O\n0.278817 0.588692 0.521754 O\n0.411308 0.721182 0.021753 O\n0.721182 0.411308 0.521754 O\n0.006274 0.239850 0.989484 O\n0.500000 0.000000 0.067259 O\n",
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"structure_string": "K3 Er1 Cl6\n1.0\n6.713058 -0.000000 3.875786\n2.237686 6.329131 3.875786\n-0.000000 -0.000000 7.751571\nK Er Cl\n3 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Er\n0.763869 0.236131 0.236132 Cl\n0.236132 0.236131 0.763869 Cl\n0.236132 0.763868 0.763869 Cl\n0.236132 0.763868 0.236132 Cl\n0.763869 0.236131 0.763869 Cl\n0.763869 0.763868 0.236132 Cl\n",
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{
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"structure_string": "Na6 B6 O12\n1.0\n6.706553 -0.037990 -2.660198\n-3.905558 5.452147 -2.660198\n-0.019654 -0.037990 7.214854\nNa B O\n6 6 12\ndirect\n0.812955 0.250000 0.687044 Na\n0.250000 0.687045 0.812954 Na\n0.187044 0.750000 0.312955 Na\n0.312955 0.187044 0.750000 Na\n0.750000 0.312955 0.187044 Na\n0.687045 0.812955 0.250000 Na\n0.250000 0.371362 0.128638 B\n0.750000 0.628638 0.871362 B\n0.628638 0.871363 0.749999 B\n0.871362 0.750000 0.628637 B\n0.128638 0.250000 0.371362 B\n0.371362 0.128638 0.250000 B\n0.133682 0.366319 0.250000 O\n0.750000 0.518645 0.981355 O\n0.518645 0.981356 0.749999 O\n0.981355 0.750000 0.518644 O\n0.250000 0.481356 0.018644 O\n0.481355 0.018644 0.250000 O\n0.018645 0.250000 0.481355 O\n0.633682 0.750000 0.866318 O\n0.250000 0.133682 0.366318 O\n0.750000 0.866319 0.633681 O\n0.366318 0.250000 0.133681 O\n0.866318 0.633682 0.749999 O\n",
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"created_at": "2022-09-04T14:35:56.654605Z",
"updated_at": "2022-09-04T14:35:56.654631Z",
"structure_string": "K16 Ge4 H16 N8 O12\n1.0\n10.501962 0.000000 -3.000044\n0.000000 6.400803 0.000000\n0.029986 0.000000 12.162056\nK Ge H N O\n16 4 16 8 12\ndirect\n0.637700 0.387020 0.613620 K\n0.198961 0.112160 0.326438 K\n0.801039 0.612160 0.173562 K\n0.198961 0.387840 0.826438 K\n0.855164 0.181606 0.401052 K\n0.144836 0.681606 0.098948 K\n0.144836 0.818394 0.598949 K\n0.855164 0.318394 0.901052 K\n0.801039 0.887839 0.673563 K\n0.485673 0.621808 0.147184 K\n0.485673 0.878191 0.647184 K\n0.514327 0.378192 0.852817 K\n0.637700 0.112980 0.113620 K\n0.362300 0.612979 0.386381 K\n0.362300 0.887020 0.886381 K\n0.514327 0.121808 0.352817 K\n0.300705 0.191431 0.101067 Ge\n0.699295 0.691431 0.398933 Ge\n0.300705 0.308569 0.601067 Ge\n0.699295 0.808569 0.898934 Ge\n0.014776 0.812937 0.319532 H\n0.935564 0.080221 0.197200 H\n0.064436 0.580221 0.302801 H\n0.064436 0.919778 0.802801 H\n0.935565 0.419778 0.697200 H\n0.985224 0.187062 0.680469 H\n0.014776 0.687062 0.819532 H\n0.985224 0.312938 0.180469 H\n0.109103 0.052365 0.959457 H\n0.890898 0.552365 0.540544 H\n0.890897 0.947635 0.040544 H\n0.109103 0.447635 0.459457 H\n0.066852 0.181237 0.060745 H\n0.933148 0.681237 0.439255 H\n0.933148 0.818763 0.939255 H\n0.066852 0.318763 0.560746 H\n0.903433 0.222917 0.160856 N\n0.096567 0.777083 0.839145 N\n0.903433 0.277083 0.660856 N\n0.096567 0.722917 0.339144 N\n0.874653 0.689372 0.493164 N\n0.874653 0.810627 0.993165 N\n0.125347 0.310628 0.506836 N\n0.125347 0.189372 0.006836 N\n0.340248 0.557657 0.666272 O\n0.394764 0.263618 0.008356 O\n0.605236 0.763618 0.491644 O\n0.605236 0.736381 0.991645 O\n0.394765 0.236382 0.508356 O\n0.301749 0.382991 0.206676 O\n0.698251 0.882990 0.293324 O\n0.698251 0.617009 0.793325 O\n0.301749 0.117009 0.706676 O\n0.659752 0.442343 0.333728 O\n0.340248 0.942342 0.166272 O\n0.659752 0.057657 0.833729 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"K",
"Ge",
"H",
"N",
"O"
],
"chemical_system": "Ge-H-K-N-O",
"density": 2.5093282895993223,
"density_atomic": 0.06844951118109745,
"volume": 818.1212551224847,
"volume_molar": 8.797930994813347,
"formula_full": "K16 Ge4 H16 N8 O12",
"formula_reduced": "K4GeH4N2O3",
"formula_anonymous": "AB2C3D4E4",
"energy_above_hull": 2.1233174964285717,
"spacegroup": 14
}
]
}