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{
"id": "mp-1206671",
"created_at": "2022-09-04T14:44:07.100632Z",
"structure_string": "Lu2 Se2 I2\n1.0\n10.250728 0.000000 0.000000\n0.000000 13.776492 0.000000\n0.000000 0.000000 42.139934\nLu Se I\n2 2 2\ndirect\n0.500000 0.500000 0.114470 Lu\n0.500000 0.500000 0.885530 Lu\n0.500000 0.500000 0.670397 Se\n0.500000 0.500000 0.329603 Se\n0.500000 0.500000 0.049139 I\n0.500000 0.500000 0.950861 I\n",
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"density": 0.2125321898344925,
"density_atomic": 0.0010082402830233494,
"volume": 5950.962385680685,
"volume_molar": 597.2922190672415,
"formula_full": "Lu2 Se2 I2",
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"updated_at": "2021-11-28T01:36:33.764000Z",
"spacegroup": 47
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{
"id": "mp-1173144",
"created_at": "2022-09-04T14:44:08.957252Z",
"structure_string": "Ta4 Os2 Se12\n1.0\n28.725989 0.000000 28.725989\n14.362994 11.727336 14.362994\n0.721811 0.000000 18.428848\nTa Os Se\n4 2 12\ndirect\n0.250000 0.666720 0.250000 Ta\n0.583386 0.666561 0.250000 Ta\n0.750000 0.333333 0.750000 Ta\n0.916614 0.666720 0.250000 Ta\n0.083330 0.333333 0.750010 Os\n0.416670 0.333333 0.749990 Os\n0.023312 0.333333 0.930064 Se\n0.143360 0.333333 0.569920 Se\n0.312247 0.666644 0.063257 Se\n0.187753 0.666643 0.436743 Se\n0.356640 0.333333 0.930080 Se\n0.476688 0.333333 0.569936 Se\n0.521061 0.666714 0.436743 Se\n0.645557 0.666714 0.063257 Se\n0.687631 0.333333 0.937107 Se\n0.812369 0.333333 0.562893 Se\n0.978939 0.666643 0.063257 Se\n0.854443 0.666644 0.436743 Se\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Os",
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],
"chemical_system": "Os-Se-Ta",
"density": 0.5711600747535472,
"density_atomic": 0.0030175345557598675,
"volume": 5965.134671164449,
"volume_molar": 199.57155912282573,
"formula_full": "Ta4 Os2 Se12",
"formula_reduced": "Ta2OsSe6",
"formula_anonymous": "AB2C6",
"energy": -88.20167162,
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"updated_at": "2021-11-28T01:36:31.071000Z",
"spacegroup": 155
},
{
"id": "mp-1210637",
"created_at": "2022-09-04T14:46:09.847615Z",
"structure_string": "Th4 B8 Os8\n1.0\n0.000000 0.000000 12.054459\n22.261321 0.000000 0.000000\n-0.000000 22.261321 0.000000\nTh B Os\n4 8 8\ndirect\n0.250000 0.250000 0.250000 Th\n0.250000 0.750000 0.750000 Th\n0.750000 0.250000 0.750000 Th\n0.750000 0.750000 0.250000 Th\n0.126345 0.035635 0.601010 B\n0.126345 0.964365 0.398990 B\n0.626345 0.898990 0.535635 B\n0.373655 0.464365 0.898990 B\n0.626345 0.101010 0.464365 B\n0.373655 0.535635 0.101010 B\n0.873655 0.601010 0.964365 B\n0.873655 0.398990 0.035635 B\n0.363673 0.615350 0.106246 Os\n0.363673 0.384650 0.893754 Os\n0.863673 0.393754 0.115350 Os\n0.136327 0.884650 0.393754 Os\n0.863673 0.606246 0.884650 Os\n0.136327 0.115350 0.606246 Os\n0.636327 0.106246 0.384650 Os\n0.636327 0.893754 0.615350 Os\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"chemical_system": "B-Os-Th",
"density": 0.7050679808344311,
"density_atomic": 0.0033479611316989876,
"volume": 5973.785003247816,
"volume_molar": 179.87487079767703,
"formula_full": "Th4 B8 Os8",
"formula_reduced": "Th(BOs)2",
"formula_anonymous": "AB2C2",
"energy": -74.91008751,
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"is_gap_direct": true,
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"total_magnetization": 15.9999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.873000Z",
"spacegroup": 86
},
{
"id": "mp-1206918",
"created_at": "2022-09-04T14:46:28.599201Z",
"structure_string": "Tb3 Tl1 Se6\n1.0\n-5.729296 -9.923432 0.000000\n-5.961285 10.057371 0.000000\n0.000000 0.000000 -51.159997\nTb Tl Se\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Tb\n0.500000 0.500000 -0.000000 Tb\n0.000000 0.500000 -0.000000 Tb\n0.000000 0.000000 -0.000000 Tl\n0.000000 0.000000 0.768983 Se\n0.000000 0.000000 0.231017 Se\n0.724735 0.717689 0.000000 Se\n0.275265 0.282311 0.000000 Se\n0.007046 0.282311 -0.000000 Se\n0.992954 0.717689 0.000000 Se\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Se-Tb-Tl",
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"density_atomic": 0.0016738179730926336,
"volume": 5974.365289866901,
"volume_molar": 359.78468727236674,
"formula_full": "Tb3 Tl1 Se6",
"formula_reduced": "Tb3TlSe6",
"formula_anonymous": "AB3C6",
"energy": -30.05619085,
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"energy_uncorrected": -27.22419085,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:36.967000Z",
"spacegroup": 65
},
{
"id": "mp-1215084",
"created_at": "2022-09-04T14:42:22.267856Z",
"structure_string": "Ag3 Sb1 Te6\n1.0\n5.362776 -9.981475 0.000000\n5.362776 9.981475 0.000000\n0.000000 0.000000 56.183883\nAg Sb Te\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.249990 Te\n0.000000 0.000000 0.750010 Te\n0.263273 0.995884 0.000000 Te\n0.736727 0.004116 0.000000 Te\n0.995884 0.263273 0.000000 Te\n0.004116 0.736727 0.000000 Te\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Sb",
"Te"
],
"chemical_system": "Ag-Sb-Te",
"density": 0.334313887706855,
"density_atomic": 0.0016625467750991756,
"volume": 6014.868363269642,
"volume_molar": 362.22383936480594,
"formula_full": "Ag3 Sb1 Te6",
"formula_reduced": "Ag3SbTe6",
"formula_anonymous": "AB3C6",
"energy": -22.96917282,
"energy_per_atom": -2.296917282,
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"updated_at": "2021-11-28T01:35:43.058000Z",
"spacegroup": 65
},
{
"id": "mp-1204603",
"created_at": "2022-09-04T14:45:27.007244Z",
"structure_string": "Si40 Bi4 Te8 H292 C100\n1.0\n-9.861174 0.000000 0.130632\n0.028300 0.000000 -18.636809\n0.000000 -32.734584 0.000000\nSi Bi Te H C\n40 4 8 292 100\ndirect\n0.096815 0.386445 0.236488 Si\n0.596815 0.886445 0.263512 Si\n0.903185 0.613555 0.763512 Si\n0.403185 0.113555 0.736488 Si\n0.148604 0.511088 0.226080 Si\n0.648604 0.011088 0.273920 Si\n0.851396 0.488912 0.773920 Si\n0.351396 0.988912 0.726080 Si\n0.893335 0.353389 0.199917 Si\n0.393335 0.853389 0.300083 Si\n0.106665 0.646611 0.800083 Si\n0.606665 0.146611 0.699917 Si\n0.278438 0.308826 0.218993 Si\n0.778438 0.808826 0.281007 Si\n0.721562 0.691174 0.781007 Si\n0.221562 0.191174 0.718993 Si\n0.237064 0.197822 0.448814 Si\n0.737064 0.697822 0.051186 Si\n0.762936 0.802178 0.551186 Si\n0.262936 0.302178 0.948814 Si\n0.139360 0.124459 0.396035 Si\n0.639360 0.624459 0.103965 Si\n0.860640 0.875541 0.603965 Si\n0.360640 0.375541 0.896035 Si\n0.149592 0.169305 0.516279 Si\n0.649592 0.669305 0.983721 Si\n0.850408 0.830695 0.483721 Si\n0.350408 0.330695 0.016279 Si\n0.480190 0.200642 0.449431 Si\n0.980190 0.700642 0.050569 Si\n0.519810 0.799358 0.550569 Si\n0.019810 0.299358 0.949431 Si\n0.150855 0.557548 0.409270 Si\n0.650855 0.057548 0.090730 Si\n0.849145 0.442452 0.590730 Si\n0.349145 0.942452 0.909270 Si\n0.468029 0.520778 0.386839 Si\n0.968029 0.020778 0.113161 Si\n0.531971 0.479222 0.613161 Si\n0.031971 0.979222 0.886839 Si\n0.259042 0.381906 0.364910 Bi\n0.759042 0.881906 0.135090 Bi\n0.740958 0.618094 0.635090 Bi\n0.240958 0.118094 0.864910 Bi\n0.016848 0.368917 0.311006 Te\n0.516848 0.868917 0.188994 Te\n0.983152 0.631083 0.688994 Te\n0.483152 0.131083 0.811006 Te\n0.142265 0.326477 0.441505 Te\n0.642265 0.826477 0.058495 Te\n0.857735 0.673523 0.558495 Te\n0.357735 0.173523 0.941505 Te\n0.351581 0.524235 0.271617 H\n0.851581 0.024235 0.228383 H\n0.648419 0.475765 0.728383 H\n0.148419 0.975765 0.771617 H\n0.350976 0.590853 0.232709 H\n0.850976 0.090853 0.267291 H\n0.649024 0.409147 0.767291 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"id": "mp-1207344",
"created_at": "2022-09-04T14:47:23.493632Z",
"structure_string": "Yb3 Tl1 S6\n1.0\n-4.910117 -8.504572 0.000000\n-6.370095 9.347491 0.000000\n0.000000 0.000000 -61.212813\nYb Tl S\n3 1 6\ndirect\n0.000000 -0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n-0.000000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.769041 S\n-0.000000 -0.000000 0.230959 S\n0.751474 0.716469 -0.000000 S\n0.248526 0.283531 -0.000000 S\n0.035004 0.283531 0.000000 S\n0.964996 0.716469 0.000000 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Yb",
"Tl",
"S"
],
"chemical_system": "S-Tl-Yb",
"density": 0.24827795988958845,
"density_atomic": 0.0016324661645384158,
"volume": 6125.701234872165,
"volume_molar": 368.89835090106,
"formula_full": "Yb3 Tl1 S6",
"formula_reduced": "Yb3TlS6",
"formula_anonymous": "AB3C6",
"energy": -28.54681391,
"energy_per_atom": -2.854681391,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.52881391,
"band_gap": 0.0484,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.4089499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.998000Z",
"spacegroup": 65
}
]
}