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{
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"structure_string": "Ba2 Nb20 Si2 O38\n1.0\n3.930018 -6.806990 -0.000000\n3.930018 6.806990 -0.000000\n-0.000000 0.000000 14.628856\nBa Nb Si O\n2 20 2 38\ndirect\n0.666667 0.333333 0.592211 Ba\n0.333333 0.666667 0.092211 Ba\n0.689018 0.553030 0.001193 Nb\n0.180692 0.952397 0.673243 Nb\n0.047603 0.228295 0.673243 Nb\n0.446971 0.135988 0.001193 Nb\n0.523716 0.636398 0.338923 Nb\n0.333333 0.666667 0.832774 Nb\n0.864013 0.310982 0.001193 Nb\n0.952397 0.771705 0.173243 Nb\n0.636398 0.112682 0.838923 Nb\n0.228295 0.180692 0.173243 Nb\n0.112682 0.476284 0.338923 Nb\n0.887318 0.523716 0.838923 Nb\n0.666667 0.333333 0.332773 Nb\n0.363602 0.887318 0.338923 Nb\n0.135988 0.689018 0.501193 Nb\n0.553030 0.864013 0.501193 Nb\n0.476284 0.363602 0.838923 Nb\n0.310982 0.446971 0.501193 Nb\n0.819308 0.047603 0.173243 Nb\n0.771705 0.819308 0.673243 Nb\n0.000000 0.000000 0.890228 Si\n0.000000 0.000000 0.390228 Si\n0.000000 0.000000 0.775990 O\n0.906485 0.543875 0.082394 O\n0.257473 0.205005 0.596695 O\n0.843367 0.267416 0.261126 O\n0.424049 0.156633 0.261126 O\n0.947532 0.742527 0.596695 O\n0.205005 0.947532 0.096695 O\n0.093515 0.456126 0.582394 O\n0.496390 0.596619 0.920630 O\n0.134634 0.699819 0.252732 O\n0.267416 0.424049 0.761126 O\n0.847911 0.075470 0.919897 O\n0.575951 0.843367 0.761126 O\n0.052469 0.257473 0.096695 O\n0.075470 0.227559 0.419897 O\n0.637390 0.093515 0.082394 O\n0.732584 0.575951 0.261126 O\n0.503611 0.403382 0.420630 O\n0.362611 0.906485 0.582394 O\n0.565185 0.865366 0.252732 O\n0.000000 0.000000 0.275990 O\n0.227559 0.152089 0.919897 O\n0.699819 0.565185 0.752732 O\n0.152089 0.924530 0.419897 O\n0.300181 0.434815 0.252732 O\n0.434815 0.134634 0.752732 O\n0.772441 0.847911 0.419897 O\n0.865366 0.300181 0.752732 O\n0.899771 0.496390 0.420630 O\n0.403382 0.899771 0.920630 O\n0.100229 0.503611 0.920630 O\n0.456126 0.362611 0.082394 O\n0.794996 0.052469 0.596695 O\n0.156633 0.732584 0.761126 O\n0.742527 0.794996 0.096695 O\n0.543875 0.637390 0.582394 O\n0.924530 0.772441 0.919897 O\n0.596619 0.100229 0.420630 O\n",
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"created_at": "2022-09-04T14:38:03.191632Z",
"updated_at": "2022-09-04T14:38:03.191653Z",
"structure_string": "K2 Te6 O12 F2\n1.0\n7.106238 -0.059886 0.785294\n0.696726 7.072254 0.785295\n-0.066638 -0.059887 7.149186\nK Te O F\n2 6 12 2\ndirect\n0.849959 0.849957 0.849958 K\n0.150042 0.150042 0.150042 K\n0.354354 0.126227 0.638244 Te\n0.873773 0.361755 0.645646 Te\n0.361756 0.645645 0.873772 Te\n0.126228 0.638244 0.354354 Te\n0.638245 0.354354 0.126227 Te\n0.645647 0.873772 0.361755 Te\n0.344803 0.951854 0.450238 O\n0.144253 0.656190 0.059216 O\n0.059216 0.144252 0.656191 O\n0.656191 0.059216 0.144252 O\n0.951856 0.450238 0.344802 O\n0.940785 0.855746 0.343809 O\n0.450239 0.344802 0.951855 O\n0.343810 0.940783 0.855747 O\n0.549762 0.655197 0.048144 O\n0.655197 0.048144 0.549761 O\n0.048145 0.549760 0.655197 O\n0.855748 0.343809 0.940784 O\n0.348915 0.348914 0.348914 F\n0.651086 0.651084 0.651085 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Te",
"O",
"F"
],
"chemical_system": "F-K-O-Te",
"density": 4.949237235967062,
"density_atomic": 0.06106523521071681,
"volume": 360.2704537874121,
"volume_molar": 9.86181538353123,
"formula_full": "K2 Te6 O12 F2",
"formula_reduced": "KTe3O6F",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.67306368030303,
"spacegroup": 148
},
{
"id": "jvasp-56802",
"created_at": "2022-09-04T14:37:44.197705Z",
"updated_at": "2022-09-04T14:37:44.197734Z",
"structure_string": "Tb6 Cu2 Ge2 Se14\n1.0\n5.161750 -8.940412 0.000000\n5.161750 8.940413 -0.000000\n-0.000000 0.000000 6.107839\nTb Cu Ge Se\n6 2 2 14\ndirect\n0.643328 0.780634 0.758181 Tb\n0.862694 0.643328 0.258181 Tb\n0.219366 0.862694 0.758181 Tb\n0.780634 0.137306 0.258181 Tb\n0.137306 0.356672 0.758181 Tb\n0.356672 0.219366 0.258181 Tb\n0.000000 0.000000 0.703224 Cu\n0.000000 0.000000 0.203224 Cu\n0.666667 0.333333 0.840771 Ge\n0.333333 0.666667 0.340771 Ge\n0.518338 0.091394 0.006597 Se\n0.263519 0.159266 0.721649 Se\n0.908606 0.426944 0.006597 Se\n0.333333 0.666667 0.954026 Se\n0.840734 0.104254 0.721649 Se\n0.573056 0.481662 0.006597 Se\n0.666667 0.333333 0.454025 Se\n0.736481 0.840734 0.221649 Se\n0.481662 0.908606 0.506597 Se\n0.426944 0.518338 0.506597 Se\n0.104254 0.263519 0.221649 Se\n0.895746 0.736481 0.721649 Se\n0.159267 0.895746 0.221649 Se\n0.091394 0.573056 0.506597 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Cu",
"Ge",
"Se"
],
"chemical_system": "Cu-Ge-Se-Tb",
"density": 6.867317110169383,
"density_atomic": 0.04257347906690836,
"volume": 563.7312365823256,
"volume_molar": 14.145286906281774,
"formula_full": "Tb6 Cu2 Ge2 Se14",
"formula_reduced": "Tb3CuGeSe7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.3536979305555557,
"spacegroup": 173
}
]
}