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{
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"structure_string": "Y4 Al18 Pd6\n1.0\n7.642219 0.006503 0.000000\n-3.779164 6.642400 0.000000\n0.000000 0.000000 9.501399\nY Al Pd\n4 18 6\ndirect\n0.994135 0.669466 0.250000 Y\n0.005865 0.330533 0.750000 Y\n0.669467 0.994135 0.250000 Y\n0.330533 0.005865 0.750000 Y\n0.454261 0.662968 0.750000 Al\n0.545739 0.337031 0.250000 Al\n0.662968 0.454261 0.750000 Al\n0.337032 0.545739 0.250000 Al\n0.333524 0.333524 0.939704 Al\n0.666477 0.666476 0.060296 Al\n0.666477 0.666476 0.439704 Al\n0.333524 0.333524 0.560296 Al\n0.334676 0.000771 0.074904 Al\n0.665325 0.999229 0.574904 Al\n0.000771 0.334676 0.425096 Al\n0.334676 0.000771 0.425096 Al\n0.999229 0.665324 0.574904 Al\n0.999229 0.665324 0.925096 Al\n0.000771 0.334676 0.074904 Al\n0.870481 0.870480 0.750000 Al\n0.129520 0.129520 0.250000 Al\n0.665325 0.999229 0.925096 Al\n0.000000 0.000000 0.000000 Pd\n0.671424 0.328576 -0.000000 Pd\n0.328576 0.671424 -0.000000 Pd\n0.328576 0.671424 0.500000 Pd\n0.671424 0.328576 0.500000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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"structure_string": "Zn4 Ni4 P8 O28\n1.0\n0.000000 6.996563 0.028727\n8.352937 0.000000 0.000000\n0.000000 -3.608204 -8.270894\nZn Ni P O\n4 4 8 28\ndirect\n0.699789 0.945419 0.822884 Zn\n0.300211 0.445418 0.677115 Zn\n0.699788 0.554582 0.322885 Zn\n0.300211 0.054582 0.177115 Zn\n0.228587 0.074786 0.610022 Ni\n0.771412 0.925214 0.389977 Ni\n0.771413 0.574786 0.889977 Ni\n0.228587 0.425214 0.110022 Ni\n0.942557 0.269070 0.761912 P\n0.472559 0.728401 0.532293 P\n0.942557 0.230930 0.261912 P\n0.472559 0.771599 0.032294 P\n0.057443 0.769070 0.738087 P\n0.527441 0.228401 0.967706 P\n0.057442 0.730930 0.238087 P\n0.527440 0.271599 0.467706 P\n0.898337 0.112877 0.825361 O\n0.118778 0.240132 0.201072 O\n0.521950 0.908930 0.155961 O\n0.369188 0.236084 0.046572 O\n0.630811 0.763916 0.953427 O\n0.478050 0.408930 0.344039 O\n0.521950 0.591071 0.655960 O\n0.898337 0.387123 0.325361 O\n0.881222 0.740132 0.298928 O\n0.553354 0.108988 0.398954 O\n0.019340 0.589989 0.119628 O\n0.446645 0.891012 0.601046 O\n0.744932 0.326132 0.603996 O\n0.980659 0.089989 0.380372 O\n0.881222 0.759868 0.798927 O\n0.980659 0.410011 0.880372 O\n0.019341 0.910011 0.619627 O\n0.369189 0.263916 0.546572 O\n0.478050 0.091071 0.844039 O\n0.446645 0.608988 0.101046 O\n0.630811 0.736084 0.453427 O\n0.255068 0.826132 0.896003 O\n0.553355 0.391012 0.898953 O\n0.101663 0.887124 0.174639 O\n0.101663 0.612877 0.674638 O\n0.744932 0.173869 0.103996 O\n0.118778 0.259868 0.701072 O\n0.255068 0.673869 0.396004 O\n",
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"formula_full": "Na4 Zr2 Si8 O22",
"formula_reduced": "Na2ZrSi4O11",
"formula_anonymous": "AB2C4D11",
"energy_above_hull": 2.766161411111111,
"spacegroup": 15
},
{
"id": "jvasp-49217",
"created_at": "2022-09-04T14:38:08.859889Z",
"updated_at": "2022-09-04T14:38:08.859909Z",
"structure_string": "Na6 B6 S12\n1.0\n8.342203 -0.051148 -3.516430\n-5.282836 6.456517 -3.516430\n-0.024429 -0.051148 9.053013\nNa B S\n6 6 12\ndirect\n0.711316 0.788684 0.250000 Na\n0.211316 0.750000 0.288683 Na\n0.250000 0.711316 0.788683 Na\n0.788683 0.250000 0.711316 Na\n0.288683 0.211316 0.749999 Na\n0.749999 0.288683 0.211316 Na\n0.868172 0.750000 0.631826 B\n0.749999 0.631827 0.868172 B\n0.631826 0.868173 0.749999 B\n0.131827 0.250000 0.368173 B\n0.250000 0.368173 0.131827 B\n0.368173 0.131827 0.250000 B\n0.250000 0.126326 0.373674 S\n0.373674 0.250000 0.126326 S\n0.873673 0.626326 0.749999 S\n0.749999 0.873674 0.626325 S\n0.985489 0.750000 0.514510 S\n0.514510 0.985490 0.749999 S\n0.014510 0.250000 0.485489 S\n0.250000 0.485490 0.014510 S\n0.626325 0.750000 0.873673 S\n0.126326 0.373674 0.250000 S\n0.749999 0.514510 0.985489 S\n0.485489 0.014510 0.250000 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"B",
"S"
],
"chemical_system": "B-Na-S",
"density": 2.0236432825934516,
"density_atomic": 0.04977665258678411,
"volume": 482.15375588297576,
"volume_molar": 12.098324107874825,
"formula_full": "Na6 B6 S12",
"formula_reduced": "NaBS2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.6698403958333334,
"spacegroup": 167
},
{
"id": "jvasp-88928",
"created_at": "2022-09-04T14:36:01.388575Z",
"updated_at": "2022-09-04T14:36:01.388610Z",
"structure_string": "Si8 Sb8 Pt8\n1.0\n6.415064 0.000000 0.000000\n-0.000000 6.430901 0.000000\n0.000000 0.000000 11.684886\nSi Sb Pt\n8 8 8\ndirect\n0.855457 0.266172 0.426461 Si\n0.355457 0.233827 0.573539 Si\n0.144543 0.766172 0.073539 Si\n0.644542 0.733827 0.926462 Si\n0.144543 0.733827 0.573539 Si\n0.644542 0.766172 0.426461 Si\n0.855457 0.233827 0.926462 Si\n0.355457 0.266172 0.073539 Si\n0.617766 0.007474 0.173263 Sb\n0.117766 0.492526 0.826737 Sb\n0.382233 0.507474 0.326737 Sb\n0.882233 0.992526 0.673263 Sb\n0.382233 0.992526 0.826737 Sb\n0.882233 0.507474 0.173263 Sb\n0.617766 0.492526 0.673263 Sb\n0.117766 0.007474 0.326737 Sb\n0.512885 0.119922 0.393655 Pt\n0.012886 0.380078 0.606345 Pt\n0.487114 0.619922 0.106345 Pt\n0.987114 0.880078 0.893655 Pt\n0.487114 0.880078 0.606345 Pt\n0.987114 0.619922 0.393655 Pt\n0.512885 0.380078 0.893655 Pt\n0.012886 0.119922 0.106345 Pt\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Si",
"Sb",
"Pt"
],
"chemical_system": "Pt-Sb-Si",
"density": 9.505437841751382,
"density_atomic": 0.04978676919913149,
"volume": 482.0557828126488,
"volume_molar": 12.095865742790666,
"formula_full": "Si8 Sb8 Pt8",
"formula_reduced": "SiSbPt",
"formula_anonymous": "ABC",
"energy_above_hull": 2.0313786999999994,
"spacegroup": 61
}
]
}