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{
"id": "mp-1229321",
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"updated_at": "2021-11-28T01:36:57.148000Z",
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{
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{
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{
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"structure_string": "Zn2 H48 Au4 C24 S16 N8 Cl8\n1.0\n5.226478 8.647847 0.000000\n-5.226478 8.647847 0.000000\n0.000000 7.396568 18.594574\nZn H Au C S N Cl\n2 48 4 24 16 8 8\ndirect\n0.531633 0.468367 0.250000 Zn\n0.468367 0.531633 0.750000 Zn\n0.935550 0.155133 0.854851 H\n0.844867 0.064450 0.645149 H\n0.064450 0.844867 0.145149 H\n0.155133 0.935550 0.354851 H\n0.772699 0.334365 0.852930 H\n0.665635 0.227301 0.647070 H\n0.227301 0.665635 0.147070 H\n0.334365 0.772699 0.352930 H\n0.775201 0.190546 0.819547 H\n0.809454 0.224799 0.680453 H\n0.224799 0.809454 0.180453 H\n0.190546 0.775201 0.319547 H\n0.502414 0.214713 0.969058 H\n0.785287 0.497586 0.530942 H\n0.497586 0.785287 0.030942 H\n0.214713 0.502414 0.469058 H\n0.559496 0.368820 0.928511 H\n0.631180 0.440504 0.571489 H\n0.440504 0.631180 0.071489 H\n0.368820 0.559496 0.428511 H\n0.591505 0.264304 0.017319 H\n0.735696 0.408495 0.482681 H\n0.408495 0.735696 0.982681 H\n0.264304 0.591505 0.517319 H\n0.345688 0.179499 0.091810 H\n0.820501 0.654312 0.408190 H\n0.654312 0.820501 0.908190 H\n0.179499 0.345688 0.591810 H\n0.344672 0.065862 0.180661 H\n0.934138 0.655328 0.319339 H\n0.655328 0.934138 0.819339 H\n0.065862 0.344672 0.680661 H\n0.401963 0.221021 0.157124 H\n0.778979 0.598037 0.342876 H\n0.598037 0.778979 0.842876 H\n0.221021 0.401963 0.657124 H\n0.969049 0.312933 0.255304 H\n0.687067 0.030951 0.244696 H\n0.030951 0.687067 0.744696 H\n0.312933 0.969049 0.755304 H\n0.148717 0.214438 0.283631 H\n0.785562 0.851283 0.216369 H\n0.851283 0.785562 0.716369 H\n0.214438 0.148717 0.783631 H\n0.086597 0.121304 0.244228 H\n0.878696 0.913403 0.255772 H\n0.913403 0.878696 0.755772 H\n0.121304 0.086597 0.744228 H\n0.948061 0.705395 0.043437 Au\n0.294605 0.051939 0.456563 Au\n0.051939 0.294605 0.956563 Au\n0.705395 0.948061 0.543437 Au\n0.803845 0.009815 0.965868 C\n0.990185 0.196155 0.534132 C\n0.196155 0.990185 0.034132 C\n0.009815 0.803845 0.465868 C\n0.811318 0.210715 0.860532 C\n0.789285 0.188682 0.639468 C\n0.188682 0.789285 0.139468 C\n0.210715 0.811318 0.360532 C\n0.588706 0.256198 0.964303 C\n0.743802 0.411294 0.535697 C\n0.411294 0.743802 0.035697 C\n0.256198 0.588706 0.464303 C\n0.096976 0.414888 0.131030 C\n0.585112 0.903024 0.368970 C\n0.903024 0.585112 0.868970 C\n0.414888 0.096976 0.631030 C\n0.324501 0.181572 0.148783 C\n0.818428 0.675499 0.351217 C\n0.675499 0.818428 0.851217 C\n0.181572 0.324501 0.648783 C\n0.087149 0.230562 0.243169 C\n0.769438 0.912851 0.256831 C\n0.912851 0.769438 0.756831 C\n0.230562 0.087149 0.743169 C\n0.981852 0.879914 0.932989 S\n0.120086 0.018148 0.567011 S\n0.018148 0.120086 0.067011 S\n0.879914 0.981852 0.432989 S\n0.718481 0.930577 0.047771 S\n0.069423 0.281519 0.452229 S\n0.281519 0.069423 0.952229 S\n0.930577 0.718481 0.547771 S\n0.181645 0.483486 0.045773 S\n0.516514 0.818355 0.454227 S\n0.818355 0.516514 0.954227 S\n0.483486 0.181645 0.545773 S\n0.909934 0.539414 0.154921 S\n0.460586 0.090066 0.345079 S\n0.090066 0.460586 0.845079 S\n0.539414 0.909934 0.654921 S\n0.739397 0.153108 0.932331 N\n0.846892 0.260603 0.567669 N\n0.260603 0.846892 0.067669 N\n0.153108 0.739397 0.432331 N\n0.165379 0.282416 0.171882 N\n0.717584 0.834621 0.328118 N\n0.834621 0.717584 0.828118 N\n0.282416 0.165379 0.671882 N\n0.527017 0.713750 0.211335 Cl\n0.286250 0.472983 0.288665 Cl\n0.472983 0.286250 0.788665 Cl\n0.713750 0.527017 0.711335 Cl\n0.634741 0.343505 0.155589 Cl\n0.656495 0.365259 0.344411 Cl\n0.365259 0.656495 0.844411 Cl\n0.343505 0.634741 0.655589 Cl\n",
"nsites": 110,
"nelements": 7,
"elements": [
"Zn",
"H",
"Au",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "Au-C-Cl-H-N-S-Zn",
"density": 2.1378684969430504,
"density_atomic": 0.06544241722138289,
"volume": 1680.8670075233438,
"volume_molar": 9.202197925586868,
"formula_full": "Zn2 H48 Au4 C24 S16 N8 Cl8",
"formula_reduced": "ZnH24Au2C12S8(NCl)4",
"formula_anonymous": "AB2C4D4E8F12G24",
"energy": -580.08980449,
"energy_per_atom": -5.273543677181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.12980449,
"band_gap": 1.6528,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.639000Z",
"spacegroup": 15
},
{
"id": "mp-1033058",
"created_at": "2022-09-04T14:45:20.977506Z",
"structure_string": "K1 Mg6 Al1 O8\n1.0\n8.472831 0.000000 0.000000\n0.000000 4.464226 0.000000\n0.000000 0.000000 4.464226\nK Mg Al O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254731 0.000000 0.500000 Mg\n0.745269 0.000000 0.500000 Mg\n0.254731 0.500000 0.000000 Mg\n0.745269 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.208659 0.000000 0.000000 O\n0.791341 0.000000 0.000000 O\n0.246891 0.500000 0.500000 O\n0.753109 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"K",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-K-Mg-O",
"density": 3.3426107908536853,
"density_atomic": 0.09475433622652842,
"volume": 168.85770759608226,
"volume_molar": 6.355530522215805,
"formula_full": "K1 Mg6 Al1 O8",
"formula_reduced": "KMg6AlO8",
"formula_anonymous": "ABC6D8",
"energy": -97.35262165,
"energy_per_atom": -6.084538853125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.85662165,
"band_gap": 1.2937000000000003,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.377000Z",
"spacegroup": 123
}
]
}