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{
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{
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"structure_string": "Lu1 Al3\n1.0\n4.204400 0.000000 0.000000\n0.000000 4.204400 0.000000\n0.000000 0.000000 4.204400\nLu Al\n1 3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n",
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{
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"structure_string": "Tb2 Ga3 Cu1\n1.0\n-2.191469 -3.796858 0.000020\n-2.191530 3.796893 -0.000018\n0.000003 0.000038 -7.232500\nTb Ga Cu\n2 3 1\ndirect\n0.999994 0.000005 0.731608 Tb\n0.999992 0.000006 0.260439 Tb\n0.333374 0.666630 0.475554 Ga\n0.333342 0.666663 0.045862 Ga\n0.666655 0.333343 0.950678 Ga\n0.666644 0.333353 0.535858 Cu\n",
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{
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{
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"created_at": "2022-09-04T14:39:31.276407Z",
"structure_string": "Ca1 Al2 Si2\n1.0\n2.077673 -3.598635 0.000000\n2.077673 3.598635 0.000000\n0.000000 0.000000 7.106862\nCa Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.370067 Al\n0.333333 0.666667 0.629933 Al\n0.666667 0.333333 0.736152 Si\n0.333333 0.666667 0.263848 Si\n",
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{
"id": "mp-1106103",
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"structure_string": "Ca4 B8 H4\n1.0\n0.000000 0.000000 -3.388686\n0.000000 -3.168504 0.000000\n-17.291435 0.000000 0.000000\nCa B H\n4 8 4\ndirect\n0.491918 0.750000 0.381006 Ca\n0.008082 0.750000 0.881006 Ca\n0.508082 0.250000 0.618994 Ca\n0.991918 0.250000 0.118994 Ca\n0.043564 0.750000 0.514091 B\n0.456436 0.750000 0.014091 B\n0.956436 0.250000 0.485909 B\n0.543564 0.250000 0.985909 B\n0.506030 0.750000 0.751486 B\n0.993970 0.750000 0.251486 B\n0.493970 0.250000 0.248514 B\n0.006030 0.250000 0.748514 B\n0.330912 0.750000 0.556133 H\n0.169088 0.750000 0.056133 H\n0.669088 0.250000 0.443867 H\n0.830912 0.250000 0.943867 H\n",
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{
"id": "mp-989193",
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"structure_string": "Sn2 Br2 F2\n1.0\n4.106257 0.000000 0.000000\n0.000000 4.106257 0.000000\n0.000000 0.000000 7.898286\nSn Br F\n2 2 2\ndirect\n0.000000 0.500000 0.811655 Sn\n0.500000 0.000000 0.188345 Sn\n0.500000 0.000000 0.653113 Br\n0.000000 0.500000 0.346887 Br\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
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{
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{
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"structure_string": "Mo4 S4 Cl28 O4\n1.0\n9.553382 0.000000 0.000000\n0.000000 10.028232 0.000000\n0.000000 5.400683 11.656385\nMo S Cl O\n4 4 28 4\ndirect\n0.838502 0.656043 0.498390 Mo\n0.661498 0.656043 0.998390 Mo\n0.161498 0.343957 0.501610 Mo\n0.338502 0.343957 0.001610 Mo\n0.737973 0.218019 0.486835 S\n0.262027 0.781981 0.513165 S\n0.237973 0.781981 0.013165 S\n0.762027 0.218019 0.986835 S\n0.954972 0.466629 0.385634 Cl\n0.418731 0.680398 0.622214 Cl\n0.500256 0.832628 0.863494 Cl\n0.362802 0.945007 0.382506 Cl\n0.321127 0.280777 0.653073 Cl\n0.999744 0.832628 0.363494 Cl\n0.454972 0.533371 0.114366 Cl\n0.000256 0.167372 0.636506 Cl\n0.581269 0.319602 0.377786 Cl\n0.178873 0.280777 0.153073 Cl\n0.081269 0.680398 0.122214 Cl\n0.499744 0.167372 0.136506 Cl\n0.678873 0.719223 0.346927 Cl\n0.208090 0.564359 0.899921 Cl\n0.862802 0.054993 0.117494 Cl\n0.137198 0.945007 0.882506 Cl\n0.828216 0.105310 0.405580 Cl\n0.918731 0.319602 0.877786 Cl\n0.328216 0.894690 0.094420 Cl\n0.545028 0.466629 0.885634 Cl\n0.045028 0.533371 0.614366 Cl\n0.821127 0.719223 0.846927 Cl\n0.637198 0.054993 0.617494 Cl\n0.671784 0.105310 0.905580 Cl\n0.171784 0.894690 0.594420 Cl\n0.291910 0.564359 0.399921 Cl\n0.708090 0.435641 0.600079 Cl\n0.791910 0.435641 0.100079 Cl\n0.215254 0.244443 0.430046 O\n0.784746 0.755557 0.569954 O\n0.715254 0.755557 0.069954 O\n0.284746 0.244443 0.930046 O\n",
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{
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"id": "mp-1205601",
"created_at": "2022-09-04T14:42:44.432726Z",
"structure_string": "Yb4 Sn2 Pd4\n1.0\n7.583408 0.000000 0.000000\n0.000000 7.583408 0.000000\n0.000000 0.000000 3.785405\nYb Sn Pd\n4 2 4\ndirect\n0.666763 0.166763 0.500000 Yb\n0.333237 0.833237 0.500000 Yb\n0.166763 0.333237 0.500000 Yb\n0.833237 0.666763 0.500000 Yb\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.135165 0.635165 0.000000 Pd\n0.864835 0.364835 0.000000 Pd\n0.635165 0.864835 0.000000 Pd\n0.364835 0.135165 0.000000 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Yb",
"Sn",
"Pd"
],
"chemical_system": "Pd-Sn-Yb",
"density": 10.337857031255856,
"density_atomic": 0.04593659535476059,
"volume": 217.6913618166885,
"volume_molar": 13.109680230961873,
"formula_full": "Yb4 Sn2 Pd4",
"formula_reduced": "Yb2SnPd2",
"formula_anonymous": "AB2C2",
"energy": -43.40020782,
"energy_per_atom": -4.340020782,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.40020782,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0803037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.035000Z",
"spacegroup": 127
}
]
}