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{
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{
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{
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{
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{
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{
"id": "mp-1184182",
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"structure_string": "Er2 Bi6\n1.0\n3.411621 -5.909102 0.000000\n3.411621 5.909102 0.000000\n0.000000 0.000000 6.004645\nEr Bi\n2 6\ndirect\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n0.172554 0.345108 0.250000 Bi\n0.654892 0.827446 0.250000 Bi\n0.172554 0.827446 0.250000 Bi\n0.827446 0.654892 0.750000 Bi\n0.345108 0.172554 0.750000 Bi\n0.827446 0.172554 0.750000 Bi\n",
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{
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"structure_string": "Tl4 Au8 S6\n1.0\n4.885077 0.000000 0.000000\n0.000000 7.673821 0.000000\n0.000000 0.000000 12.480519\nTl Au S\n4 8 6\ndirect\n0.746664 0.772748 0.500000 Tl\n0.746664 0.227252 0.500000 Tl\n0.253336 0.727252 0.000000 Tl\n0.253336 0.272748 0.000000 Tl\n0.000000 0.250000 0.750000 Au\n0.000000 0.750000 0.750000 Au\n0.000000 0.750000 0.250000 Au\n0.551578 0.000000 0.156073 Au\n0.448422 0.500000 0.343927 Au\n0.551578 0.000000 0.843927 Au\n0.000000 0.250000 0.250000 Au\n0.448422 0.500000 0.656073 Au\n0.181516 0.500000 0.500000 S\n0.751645 0.500000 0.197452 S\n0.751645 0.500000 0.802548 S\n0.248355 0.000000 0.697452 S\n0.818484 0.000000 0.000000 S\n0.248355 0.000000 0.302548 S\n",
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{
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"structure_string": "Ca2 Zr1 Fe1 O6\n1.0\n0.000000 -3.990763 -3.990763\n3.990763 -0.000000 -3.990763\n3.990763 -3.990763 0.000000\nCa Zr Fe O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Zr\n0.000000 -0.000000 -0.000000 Fe\n0.758320 0.241680 0.241680 O\n0.241680 0.758320 0.758320 O\n0.758320 0.241680 0.758320 O\n0.241680 0.758320 0.241680 O\n0.758320 0.758320 0.241680 O\n0.241680 0.241680 0.758320 O\n",
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"id": "mp-14049",
"created_at": "2022-09-04T14:46:57.235865Z",
"structure_string": "Ba12 Al8 Si12 O48\n1.0\n-6.336133 6.336133 6.336133\n6.336133 -6.336133 6.336133\n6.336133 6.336133 -6.336133\nBa Al Si O\n12 8 12 48\ndirect\n0.875000 0.625000 0.250000 Ba\n0.625000 0.250000 0.875000 Ba\n0.875000 0.750000 0.625000 Ba\n0.750000 0.625000 0.875000 Ba\n0.250000 0.875000 0.625000 Ba\n0.625000 0.875000 0.750000 Ba\n0.125000 0.375000 0.750000 Ba\n0.375000 0.750000 0.125000 Ba\n0.125000 0.250000 0.375000 Ba\n0.250000 0.375000 0.125000 Ba\n0.750000 0.125000 0.375000 Ba\n0.375000 0.125000 0.250000 Ba\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.875000 0.250000 0.125000 Si\n0.625000 0.750000 0.375000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.875000 0.250000 Si\n0.695386 0.081932 0.684470 O\n0.113455 0.010916 0.695386 O\n0.684470 0.489084 0.602539 O\n0.602539 0.684470 0.489084 O\n0.897461 0.386545 0.081932 O\n0.081932 0.897461 0.386545 O\n0.010916 0.695386 0.113455 O\n0.418068 0.113455 0.602539 O\n0.386545 0.804614 0.489084 O\n0.010916 0.815530 0.897461 O\n0.113455 0.602539 0.418068 O\n0.489084 0.386545 0.804614 O\n0.815530 0.897461 0.010916 O\n0.684470 0.695386 0.081932 O\n0.081932 0.684470 0.695386 O\n0.602539 0.418068 0.113455 O\n0.815530 0.418068 0.804614 O\n0.804614 0.489084 0.386545 O\n0.804614 0.815530 0.418068 O\n0.897461 0.010916 0.815530 O\n0.418068 0.804614 0.815530 O\n0.386545 0.081932 0.897461 O\n0.695386 0.113455 0.010916 O\n0.489084 0.602539 0.684470 O\n0.304614 0.918068 0.315530 O\n0.886545 0.989084 0.304614 O\n0.315530 0.510916 0.397461 O\n0.397461 0.315530 0.510916 O\n0.102539 0.613455 0.918068 O\n0.918068 0.102539 0.613455 O\n0.989084 0.304614 0.886545 O\n0.581932 0.886545 0.397461 O\n0.613455 0.195386 0.510916 O\n0.989084 0.184470 0.102539 O\n0.886545 0.397461 0.581932 O\n0.510916 0.613455 0.195386 O\n0.184470 0.102539 0.989084 O\n0.315530 0.304614 0.918068 O\n0.918068 0.315530 0.304614 O\n0.397461 0.581932 0.886545 O\n0.184470 0.581932 0.195386 O\n0.195386 0.510916 0.613455 O\n0.195386 0.184470 0.581932 O\n0.102539 0.989084 0.184470 O\n0.581932 0.195386 0.184470 O\n0.613455 0.918068 0.102539 O\n0.304614 0.886545 0.989084 O\n0.510916 0.397461 0.315530 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ba",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ba-O-Si",
"density": 4.84499482675507,
"density_atomic": 0.07862436323090888,
"volume": 1017.4963168229556,
"volume_molar": 7.659382553361743,
"formula_full": "Ba12 Al8 Si12 O48",
"formula_reduced": "Ba3Al2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -608.05547702,
"energy_per_atom": -7.60069346275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -575.07947702,
"band_gap": 3.2602,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000522,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.337000Z",
"spacegroup": 230
}
]
}