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{
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{
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"structure_string": "Li4 V6 Sb2 O16\n1.0\n2.913815 -5.046875 0.000000\n2.913815 5.046875 -0.000000\n0.000000 0.000000 10.337502\nLi V Sb O\n4 6 2 16\ndirect\n0.666668 0.333334 0.104262 Li\n0.000000 0.000000 0.006922 Li\n0.000000 0.000000 0.506922 Li\n0.333334 0.666668 0.604262 Li\n0.176748 0.353496 0.282684 V\n0.176748 0.823253 0.282684 V\n0.646506 0.823254 0.282684 V\n0.823254 0.646506 0.782684 V\n0.353496 0.176748 0.782684 V\n0.823253 0.176748 0.782684 V\n0.666668 0.333334 0.493359 Sb\n0.333334 0.666668 -0.006641 Sb\n0.155147 0.844855 0.891462 O\n0.155147 0.310293 0.891462 O\n0.333334 0.666668 0.399613 O\n0.490349 0.980697 0.176265 O\n0.019305 0.509652 0.176265 O\n0.844855 0.155147 0.391462 O\n0.980697 0.490349 0.676265 O\n0.509653 0.490349 0.676265 O\n0.844855 0.689709 0.391462 O\n0.000000 0.000000 0.190692 O\n0.000000 0.000000 0.690692 O\n0.666668 0.333334 0.899613 O\n0.490349 0.509653 0.176265 O\n0.310293 0.155147 0.391462 O\n0.509652 0.019305 0.676265 O\n0.689709 0.844855 0.891462 O\n",
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"id": "jvasp-117206",
"created_at": "2022-09-04T14:38:49.354189Z",
"updated_at": "2022-09-04T14:38:49.354227Z",
"structure_string": "Li4 Ti4 Fe4 O16\n1.0\n2.863223 -0.000000 0.000000\n0.000000 8.857636 0.000000\n-0.000000 -0.000000 10.380829\nLi Ti Fe O\n4 4 4 16\ndirect\n0.250000 0.242648 0.642844 Li\n0.250000 0.742648 0.857156 Li\n0.749999 0.757353 0.357156 Li\n0.749999 0.257352 0.142844 Li\n0.250000 0.099311 0.394797 Ti\n0.250000 0.599311 0.105203 Ti\n0.749999 0.900689 0.605203 Ti\n0.749999 0.400689 0.894797 Ti\n0.749999 0.450816 0.389243 Fe\n0.749999 0.950816 0.110757 Fe\n0.250000 0.549184 0.610757 Fe\n0.250000 0.049184 0.889243 Fe\n0.250000 0.587260 0.430858 O\n0.250000 0.087260 0.069142 O\n0.749999 0.034983 0.282342 O\n0.749999 0.534984 0.217658 O\n0.250000 0.965017 0.717658 O\n0.250000 0.465017 0.782342 O\n0.749999 0.120617 0.526446 O\n0.250000 0.807054 0.151827 O\n0.250000 0.879383 0.473554 O\n0.250000 0.379383 0.026446 O\n0.749999 0.192947 0.848173 O\n0.749999 0.692947 0.651827 O\n0.749999 0.912740 0.930858 O\n0.250000 0.307053 0.348173 O\n0.749999 0.620617 0.973554 O\n0.749999 0.412740 0.569142 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.406300689165394,
"density_atomic": 0.10635379490907186,
"volume": 263.2722229041178,
"volume_molar": 5.662365659023906,
"formula_full": "Li4 Ti4 Fe4 O16",
"formula_reduced": "LiTiFeO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.529823976190476,
"spacegroup": 62
},
{
"id": "jvasp-21013",
"created_at": "2022-09-04T14:37:43.545455Z",
"updated_at": "2022-09-04T14:37:43.545491Z",
"structure_string": "K4 Te4 F20\n1.0\n4.665242 -0.000000 0.000000\n0.000000 9.009526 0.000000\n0.000000 0.000000 11.413410\nK Te F\n4 4 20\ndirect\n0.465025 0.250000 0.000000 K\n0.534975 0.750000 0.500000 K\n0.534975 0.750000 0.000000 K\n0.465025 0.250000 0.500000 K\n0.104921 0.052514 0.250000 Te\n0.104921 0.447486 0.750000 Te\n0.895078 0.552514 0.250000 Te\n0.895078 0.947486 0.750000 Te\n0.616214 0.015193 0.627235 F\n0.616214 0.015193 0.872765 F\n0.616214 0.484808 0.127235 F\n0.941513 0.317343 0.876441 F\n0.383785 0.984808 0.372765 F\n0.941513 0.182657 0.123559 F\n0.616214 0.484808 0.372765 F\n0.383785 0.515193 0.627235 F\n0.383785 0.515193 0.872765 F\n0.941513 0.317343 0.623559 F\n0.058487 0.817343 0.876441 F\n0.058487 0.682657 0.123559 F\n0.058487 0.682657 0.376441 F\n0.941513 0.182657 0.376441 F\n0.371372 0.216012 0.250000 F\n0.371372 0.283988 0.750000 F\n0.628628 0.716012 0.250000 F\n0.628628 0.783988 0.750000 F\n0.383785 0.984808 0.127235 F\n0.058487 0.817343 0.623559 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Te",
"F"
],
"chemical_system": "F-K-Te",
"density": 3.623307576421077,
"density_atomic": 0.05836688192415157,
"volume": 479.7241016983967,
"volume_molar": 10.317735951401072,
"formula_full": "K4 Te4 F20",
"formula_reduced": "KTeF5",
"formula_anonymous": "ABC5",
"energy_above_hull": 0.0,
"spacegroup": 57
}
]
}