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{
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{
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{
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{
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{
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"structure_string": "Eu2 As1 Au1\n1.0\n0.000000 3.741062 3.741062\n3.741062 0.000000 3.741062\n3.741062 3.741062 0.000000\nEu As Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 Au\n",
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{
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"structure_string": "Ba8 B16 Se52\n1.0\n11.971130 0.000000 0.000000\n0.000000 12.969254 0.000000\n0.000000 3.140811 12.815239\nBa B Se\n8 16 52\ndirect\n0.088027 0.636587 0.609416 Ba\n0.588027 0.363413 0.890584 Ba\n0.911973 0.363413 0.390584 Ba\n0.411973 0.636587 0.109416 Ba\n0.098546 0.103478 0.784972 Ba\n0.598546 0.896522 0.715028 Ba\n0.901454 0.896522 0.215028 Ba\n0.401454 0.103478 0.284972 Ba\n0.223814 0.970891 0.591846 B\n0.723814 0.029109 0.908154 B\n0.776186 0.029109 0.408154 B\n0.276186 0.970891 0.091846 B\n0.227851 0.763584 0.797213 B\n0.727851 0.236416 0.702787 B\n0.772149 0.236416 0.202787 B\n0.272149 0.763584 0.297213 B\n0.225360 0.516145 0.901999 B\n0.725360 0.483855 0.598001 B\n0.774640 0.483855 0.098001 B\n0.274640 0.516145 0.401999 B\n0.279367 0.217487 0.983698 B\n0.779367 0.782513 0.516302 B\n0.720633 0.782513 0.016302 B\n0.220633 0.217487 0.483698 B\n0.346655 0.038002 0.667462 Se\n0.846655 0.961998 0.832538 Se\n0.653345 0.961998 0.332538 Se\n0.153345 0.038002 0.167462 Se\n0.316830 0.898613 0.496415 Se\n0.816830 0.101387 0.003585 Se\n0.683170 0.101387 0.503585 Se\n0.183170 0.898613 0.996415 Se\n0.122684 0.868336 0.697686 Se\n0.622684 0.131664 0.802314 Se\n0.877316 0.131664 0.302314 Se\n0.377316 0.868336 0.197686 Se\n0.323063 0.834356 0.893093 Se\n0.823063 0.165644 0.606907 Se\n0.676937 0.165644 0.106907 Se\n0.176937 0.834356 0.393093 Se\n0.353346 0.705010 0.715961 Se\n0.853346 0.294990 0.784039 Se\n0.646654 0.294990 0.284039 Se\n0.146654 0.705010 0.215961 Se\n0.119052 0.645094 0.872113 Se\n0.619052 0.354906 0.627887 Se\n0.880948 0.354906 0.127887 Se\n0.380948 0.645094 0.372113 Se\n0.387761 0.559092 0.865876 Se\n0.887761 0.440908 0.634124 Se\n0.612239 0.440908 0.134124 Se\n0.112239 0.559092 0.365876 Se\n0.226685 0.456735 0.060496 Se\n0.726685 0.543265 0.439504 Se\n0.773315 0.543265 0.939504 Se\n0.273315 0.456735 0.560496 Se\n0.152072 0.419214 0.818640 Se\n0.652072 0.580786 0.681360 Se\n0.847928 0.580786 0.181360 Se\n0.347928 0.419214 0.318640 Se\n0.291270 0.281639 0.825792 Se\n0.791270 0.718361 0.674208 Se\n0.708730 0.718361 0.174208 Se\n0.208730 0.281639 0.325792 Se\n0.357389 0.311035 0.069289 Se\n0.857389 0.688965 0.430711 Se\n0.642611 0.688965 0.930711 Se\n0.142611 0.311035 0.569289 Se\n0.385272 0.088219 0.016699 Se\n0.885272 0.911781 0.483301 Se\n0.614728 0.911781 0.983301 Se\n0.114728 0.088219 0.516699 Se\n0.115099 0.185287 0.020473 Se\n0.615099 0.814713 0.479527 Se\n0.884901 0.814713 0.979527 Se\n0.384901 0.185287 0.520473 Se\n",
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{
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"id": "mp-1219144",
"created_at": "2022-09-04T14:39:25.047890Z",
"structure_string": "Sm2 As1 Se1\n1.0\n6.973504 -2.098104 0.000000\n6.973504 2.098104 0.000000\n6.342252 0.000000 3.578776\nSm As Se\n2 1 1\ndirect\n0.253774 0.253774 0.253774 Sm\n0.746226 0.746226 0.746226 Sm\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"As",
"Se"
],
"chemical_system": "As-Se-Sm",
"density": 7.20837678641933,
"density_atomic": 0.038195958548263076,
"volume": 104.72312129425264,
"volume_molar": 15.766434431513566,
"formula_full": "Sm2 As1 Se1",
"formula_reduced": "Sm2AsSe",
"formula_anonymous": "ABC2",
"energy": -24.99991718,
"energy_per_atom": -6.249979295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.52791718,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.025000Z",
"spacegroup": 166
},
{
"id": "mp-1183651",
"created_at": "2022-09-04T14:41:06.561950Z",
"structure_string": "Cd3 Te1\n1.0\n-2.262634 2.262634 5.114128\n2.262634 -2.262634 5.114128\n2.262634 2.262634 -5.114128\nCd Te\n3 1\ndirect\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Te\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cd",
"Te"
],
"chemical_system": "Cd-Te",
"density": 7.3703115655310265,
"density_atomic": 0.03819440849339211,
"volume": 104.72737130336832,
"volume_molar": 15.767074285341714,
"formula_full": "Cd3 Te1",
"formula_reduced": "Cd3Te",
"formula_anonymous": "AB3",
"energy": -6.01304471,
"energy_per_atom": -1.5032611775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.59104471,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040754,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.652000Z",
"spacegroup": 139
}
]
}