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{
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{
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{
"id": "mp-1105105",
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{
"id": "mp-1105104",
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"structure_string": "Pd1 Au2 N4 Cl8\n1.0\n7.350028 -0.982785 -2.075365\n-3.292316 7.374801 -3.017682\n0.153822 -0.502287 8.316919\nPd Au N Cl\n1 2 4 8\ndirect\n0.500000 0.000000 0.000000 Pd\n0.983667 0.439351 0.734233 Au\n0.016333 0.560649 0.265767 Au\n0.560431 0.793082 0.832302 N\n0.439569 0.206918 0.167698 N\n0.515345 0.921240 0.203252 N\n0.484655 0.078760 0.796748 N\n0.123956 0.770863 0.804669 Cl\n0.876044 0.229137 0.195331 Cl\n0.655351 0.400282 0.610694 Cl\n0.344649 0.599718 0.389306 Cl\n0.825864 0.117265 0.656996 Cl\n0.174136 0.882735 0.343004 Cl\n0.313798 0.483310 0.852731 Cl\n0.686202 0.516690 0.147269 Cl\n",
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{
"id": "mp-1105102",
"created_at": "2022-09-04T14:48:12.317578Z",
"structure_string": "Sm6 Ga2 Co6\n1.0\n2.078625 -5.069058 0.000000\n2.078625 5.069058 0.000000\n0.000000 0.000000 13.105008\nSm Ga Co\n6 2 6\ndirect\n0.794032 0.205968 0.397749 Sm\n0.205968 0.794032 0.602251 Sm\n0.794032 0.205968 0.102251 Sm\n0.205968 0.794032 0.897749 Sm\n0.504057 0.495943 0.250000 Sm\n0.495943 0.504057 0.750000 Sm\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.084413 0.915587 0.403819 Co\n0.915587 0.084413 0.596181 Co\n0.084413 0.915587 0.096181 Co\n0.915587 0.084413 0.903819 Co\n0.201171 0.798829 0.250000 Co\n0.798829 0.201171 0.750000 Co\n",
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{
"id": "mp-1105101",
"created_at": "2022-09-04T14:48:06.379079Z",
"structure_string": "Ba9 In4\n1.0\n-7.093465 7.093465 2.987519\n7.093465 -7.093465 2.987519\n7.093465 7.093465 -2.987519\nBa In\n9 4\ndirect\n0.500000 0.500000 0.000000 Ba\n0.186632 0.111367 0.297998 Ba\n0.813368 0.888633 0.702002 Ba\n0.888633 0.186632 0.075265 Ba\n0.111367 0.813368 0.924735 Ba\n0.124706 0.387944 0.512649 Ba\n0.875294 0.612056 0.487351 Ba\n0.612056 0.124706 0.736762 Ba\n0.387944 0.875294 0.263238 Ba\n0.400961 0.262522 0.663483 In\n0.599039 0.737478 0.336517 In\n0.737478 0.400961 0.138438 In\n0.262522 0.599039 0.861562 In\n",
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{
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"structure_string": "Na16 Sn16\n1.0\n-5.242317 5.242317 8.799593\n5.242317 -5.242317 8.799593\n5.242317 5.242317 -8.799593\nNa Sn\n16 16\ndirect\n0.125000 0.252810 0.627810 Na\n0.002810 0.875000 0.627810 Na\n0.247190 0.375000 0.372190 Na\n0.625000 0.497190 0.372190 Na\n0.625000 0.997190 0.872190 Na\n0.747190 0.375000 0.872190 Na\n0.502810 0.875000 0.127810 Na\n0.125000 0.752810 0.127810 Na\n0.622571 0.622571 0.745142 Na\n0.372571 0.127429 0.500000 Na\n0.627429 0.872571 0.500000 Na\n0.877429 0.877429 0.254858 Na\n0.127429 0.627429 0.754858 Na\n0.377429 0.122571 0.000000 Na\n0.122571 0.377429 0.000000 Na\n0.872571 0.372571 0.245142 Na\n0.934263 0.130040 0.941334 Sn\n0.880040 0.438706 0.695778 Sn\n0.742928 0.184263 0.304222 Sn\n0.315737 0.757072 0.695778 Sn\n0.061294 0.619960 0.304222 Sn\n0.507072 0.311294 0.941334 Sn\n0.369960 0.565737 0.058666 Sn\n0.188706 0.992928 0.058666 Sn\n0.815737 0.119960 0.558666 Sn\n0.869960 0.811294 0.804222 Sn\n0.007072 0.065737 0.195778 Sn\n0.434263 0.492928 0.804222 Sn\n0.688706 0.630040 0.195778 Sn\n0.242928 0.938706 0.558666 Sn\n0.380040 0.684263 0.441334 Sn\n0.561294 0.257072 0.441334 Sn\n",
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{
"id": "mp-1105098",
"created_at": "2022-09-04T14:43:38.428359Z",
"structure_string": "Er4 Co3 B6\n1.0\n-2.648955 -4.588124 0.000000\n2.648955 -4.588124 0.000000\n0.000000 -3.058750 7.255713\nEr Co B\n4 3 6\ndirect\n0.255119 0.255119 0.234643 Er\n0.744881 0.744881 0.765357 Er\n0.411140 0.411140 0.766580 Er\n0.588860 0.588860 0.233420 Er\n0.000000 0.000000 0.000000 Co\n0.111776 0.111776 0.664673 Co\n0.888224 0.888224 0.335327 Co\n0.167857 0.832143 0.500000 B\n0.832143 0.500000 0.500000 B\n0.500000 0.167857 0.500000 B\n0.167857 0.500000 0.500000 B\n0.500000 0.832143 0.500000 B\n0.832143 0.167857 0.500000 B\n",
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{
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"structure_string": "Ti4 Co1 S8\n1.0\n3.409039 5.632374 0.000000\n-3.409039 5.632374 0.000000\n0.000000 5.624297 5.861591\nTi Co S\n4 1 8\ndirect\n0.258828 0.258828 0.993845 Ti\n0.741172 0.741172 0.006155 Ti\n0.257442 0.742558 0.500000 Ti\n0.742558 0.257442 0.500000 Ti\n0.000000 0.000000 0.000000 Co\n0.960521 0.960521 0.327964 S\n0.039479 0.039479 0.672036 S\n0.452624 0.452624 0.335773 S\n0.547376 0.547376 0.664227 S\n0.043031 0.552476 0.164719 S\n0.552476 0.043031 0.164719 S\n0.956969 0.447524 0.835281 S\n0.447524 0.956969 0.835281 S\n",
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{
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{
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.872000Z",
"spacegroup": 14
},
{
"id": "mp-1105094",
"created_at": "2022-09-04T14:42:16.920823Z",
"structure_string": "Tl4 Hg4 Cl12\n1.0\n4.491792 0.000000 0.000000\n0.000000 9.512382 0.000000\n0.000000 0.000000 14.158436\nTl Hg Cl\n4 4 12\ndirect\n0.250000 0.450626 0.332808 Tl\n0.250000 0.950626 0.167192 Tl\n0.750000 0.549374 0.667192 Tl\n0.750000 0.049374 0.832808 Tl\n0.250000 0.174521 0.545960 Hg\n0.250000 0.674521 0.954040 Hg\n0.750000 0.825479 0.454040 Hg\n0.750000 0.325479 0.045960 Hg\n0.250000 0.271193 0.704110 Cl\n0.250000 0.771193 0.795890 Cl\n0.750000 0.728807 0.295890 Cl\n0.750000 0.228807 0.204110 Cl\n0.250000 0.155517 0.984513 Cl\n0.250000 0.655517 0.515487 Cl\n0.750000 0.844483 0.015487 Cl\n0.750000 0.344483 0.484513 Cl\n0.250000 0.042954 0.398346 Cl\n0.250000 0.542954 0.101654 Cl\n0.750000 0.957046 0.601654 Cl\n0.750000 0.457046 0.898346 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tl",
"Hg",
"Cl"
],
"chemical_system": "Cl-Hg-Tl",
"density": 5.614203030128575,
"density_atomic": 0.033060224157887785,
"volume": 604.9565757474827,
"volume_molar": 18.215668264194715,
"formula_full": "Tl4 Hg4 Cl12",
"formula_reduced": "TlHgCl3",
"formula_anonymous": "ABC3",
"energy": -55.75099216,
"energy_per_atom": -2.787549608,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.38299216,
"band_gap": 2.6710000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003905,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.912000Z",
"spacegroup": 62
}
]
}