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"structure_string": "La2 Mg1 Ge1 O6\n1.0\n4.793402 -0.007366 2.692278\n1.572314 4.528199 2.692278\n-0.010372 -0.007366 5.497722\nLa Mg Ge O\n2 1 1 6\ndirect\n0.749852 0.749851 0.749853 La\n0.250944 0.250944 0.250944 La\n0.000399 0.000399 0.000399 Mg\n0.500400 0.500399 0.500401 Ge\n0.262028 0.803685 0.679885 O\n0.803685 0.679884 0.262029 O\n0.679885 0.262027 0.803686 O\n0.320915 0.738777 0.197115 O\n0.197115 0.320915 0.738778 O\n0.738778 0.197114 0.320916 O\n",
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{
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"structure_string": "K4 Lu4 P8 O28\n1.0\n7.459404 0.023836 0.000000\n-2.397373 8.182151 0.000000\n0.000000 0.000000 10.721497\nK Lu P O\n4 4 8 28\ndirect\n0.175700 0.557294 0.182769 K\n0.824300 0.442706 0.817232 K\n0.175700 0.057294 0.317232 K\n0.824301 0.942706 0.682769 K\n0.769295 0.244440 0.404373 Lu\n0.230705 0.755561 0.595627 Lu\n0.230705 0.255561 0.904373 Lu\n0.769295 0.744440 0.095627 Lu\n0.452803 0.690300 0.853216 P\n0.452802 0.190300 0.646784 P\n0.547198 0.809700 0.353216 P\n0.547197 0.309701 0.146784 P\n0.861630 0.181785 0.098719 P\n0.138370 0.818215 0.901281 P\n0.861630 0.681785 0.401281 P\n0.138370 0.318215 0.598719 P\n0.924673 0.756009 0.272611 O\n0.648695 0.230537 0.590988 O\n0.333871 0.018745 0.615423 O\n0.666129 0.481255 0.115423 O\n0.646947 0.685473 0.423077 O\n0.139420 0.495333 0.591484 O\n0.353053 0.314528 0.576924 O\n0.463174 0.733367 0.714401 O\n0.646947 0.185473 0.076924 O\n0.075327 0.243992 0.727390 O\n0.924673 0.256009 0.227390 O\n0.648695 0.730537 0.909013 O\n0.860580 0.504668 0.408516 O\n0.976659 0.286008 0.994427 O\n0.351305 0.269463 0.090988 O\n0.666129 0.981255 0.384577 O\n0.023341 0.713992 0.005573 O\n0.139420 0.995333 0.908516 O\n0.536826 0.266633 0.285599 O\n0.023341 0.213992 0.494427 O\n0.075327 0.743992 0.772611 O\n0.351305 0.769463 0.409013 O\n0.353053 0.814528 0.923077 O\n0.976659 0.786008 0.505573 O\n0.333871 0.518745 0.884578 O\n0.860580 0.004668 0.091484 O\n0.463174 0.233367 0.785599 O\n0.536826 0.766633 0.214401 O\n",
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"structure_string": "La3 Si3 B3 O15\n1.0\n3.431347 -5.943267 0.000000\n3.431347 5.943267 -0.000000\n0.000000 -0.000000 6.834230\nLa Si B O\n3 3 3 15\ndirect\n0.600918 0.000000 0.833333 La\n0.399083 0.399083 0.500000 La\n0.000000 0.600918 0.166667 La\n0.581609 0.000000 0.333333 Si\n0.418392 0.418392 0.000000 Si\n0.000000 0.581609 0.666667 Si\n0.108653 0.000000 0.833333 B\n0.891348 0.891348 0.500000 B\n0.000000 0.108653 0.166667 B\n0.039199 0.000000 0.333333 O\n0.605716 0.469188 0.166331 O\n0.863471 0.394285 0.832998 O\n0.530813 0.136530 0.499664 O\n0.394285 0.863471 0.167002 O\n0.136530 0.530813 0.500336 O\n0.655471 0.846448 0.471281 O\n0.344530 0.190978 0.862052 O\n0.846448 0.655471 0.528719 O\n0.809023 0.153553 0.195385 O\n0.960802 0.960802 0.000000 O\n0.153553 0.809023 0.804615 O\n0.190978 0.344530 0.137948 O\n0.469188 0.605716 0.833669 O\n0.000000 0.039199 0.666667 O\n",
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"structure_string": "Li1 Fe3 Sn2 S8\n1.0\n-5.079554 5.074099 -0.106094\n5.079554 -0.106094 5.074099\n5.079554 5.074099 -0.106094\nLi Fe Sn S\n1 3 2 8\ndirect\n0.987360 0.000001 0.012641 Li\n0.627280 0.252839 0.625559 Fe\n0.254407 0.500001 0.245594 Fe\n0.121604 0.747163 0.625558 Fe\n0.626418 0.257223 0.116362 Sn\n0.626419 0.742779 0.630803 Sn\n0.863237 0.259255 0.396017 S\n0.372812 0.220215 0.406975 S\n0.876311 0.293474 0.830219 S\n0.876311 0.706529 0.417163 S\n0.390282 0.240127 0.849844 S\n0.910032 0.759875 0.849844 S\n0.344731 0.740747 0.396017 S\n0.372813 0.779787 0.847402 S\n",
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"structure_string": "Li3 Al3 Si3 O12\n1.0\n5.281927 0.000000 -0.000000\n-2.640964 4.574283 0.000000\n0.000000 0.000000 11.454413\nLi Al Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.666667 Li\n0.000000 0.000000 0.333333 Li\n0.500000 0.500000 0.166667 Al\n0.000000 0.500000 0.833333 Al\n0.500000 -0.000000 0.500000 Al\n0.500000 0.500000 0.666667 Si\n0.000000 0.500000 0.333333 Si\n0.500000 -0.000000 0.000000 Si\n0.204870 0.398237 0.744446 O\n0.806632 0.204869 0.411114 O\n0.398238 0.193368 0.077780 O\n0.806632 0.601762 0.255553 O\n0.193369 0.795130 0.411114 O\n0.795131 0.193368 0.922220 O\n0.601763 0.795130 0.588886 O\n0.193368 0.398237 0.255553 O\n0.204870 0.806631 0.922220 O\n0.398238 0.204869 0.588886 O\n0.795131 0.601762 0.744446 O\n0.601763 0.806631 0.077780 O\n",
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"formula_anonymous": "ABC3D9",
"energy_above_hull": 2.9865639458128075,
"spacegroup": 146
},
{
"id": "jvasp-48978",
"created_at": "2022-09-04T14:35:52.407740Z",
"updated_at": "2022-09-04T14:35:52.407763Z",
"structure_string": "Li2 Mn4 O6 F2\n1.0\n-4.281062 4.281062 -0.000000\n4.128211 -0.152851 4.128211\n4.128211 4.128211 -0.152851\nLi Mn O F\n2 4 6 2\ndirect\n0.105235 0.210469 0.105235 Li\n0.894765 0.789531 0.894765 Li\n0.500000 0.000000 -0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.739493 0.044281 0.739493 O\n0.739493 0.478987 0.304787 O\n0.304787 0.044281 0.739493 O\n0.695212 0.955720 0.260507 O\n0.260507 0.955720 0.260507 O\n0.260507 0.521013 0.695212 O\n0.764523 0.529046 0.764523 F\n0.235477 0.470955 0.235477 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 4.110337445984306,
"density_atomic": 0.09426458482995843,
"volume": 148.5181314409251,
"volume_molar": 6.388550663924518,
"formula_full": "Li2 Mn4 O6 F2",
"formula_reduced": "LiMn2O3F",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 2.346270752179803,
"spacegroup": 166
}
]
}