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{
"id": "mp-29947",
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{
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"volume": 444.2372172280224,
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"formula_full": "Sc2 Cl6 O24",
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{
"id": "mp-752501",
"created_at": "2022-09-04T14:46:59.323819Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n5.774587 0.000000 0.000000\n0.000000 7.098488 0.000000\n0.000000 0.000000 9.058771\nLi Si Bi O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.915573 0.750000 0.677622 Si\n0.584427 0.750000 0.177622 Si\n0.415573 0.250000 0.822378 Si\n0.084427 0.250000 0.322378 Si\n0.867191 0.250000 0.655965 Bi\n0.632809 0.250000 0.155965 Bi\n0.367191 0.750000 0.844035 Bi\n0.132809 0.750000 0.344035 Bi\n0.011874 0.250000 0.144059 O\n0.677838 0.250000 0.904856 O\n0.734524 0.935960 0.133614 O\n0.734524 0.564040 0.133614 O\n0.765476 0.935960 0.633614 O\n0.765476 0.564040 0.633614 O\n0.822162 0.250000 0.404856 O\n0.488126 0.250000 0.644059 O\n0.511874 0.750000 0.355941 O\n0.177838 0.750000 0.595144 O\n0.265476 0.435960 0.866386 O\n0.265476 0.064040 0.866386 O\n0.234524 0.064040 0.366386 O\n0.234524 0.435960 0.366386 O\n0.988126 0.750000 0.855941 O\n0.322162 0.750000 0.095144 O\n",
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"formula_full": "Li4 Si4 Bi4 O16",
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{
"id": "mp-732286",
"created_at": "2022-09-04T14:46:59.328609Z",
"structure_string": "Sr4 Cl8 O4\n1.0\n4.775335 0.000000 0.000000\n0.000000 8.025166 0.000000\n0.000000 0.000000 10.566936\nSr Cl O\n4 8 4\ndirect\n0.250000 0.390098 0.686028 Sr\n0.250000 0.109902 0.186028 Sr\n0.750000 0.609902 0.313972 Sr\n0.750000 0.890098 0.813972 Sr\n0.750000 0.621029 0.606669 Cl\n0.750000 0.878971 0.106669 Cl\n0.250000 0.378971 0.393331 Cl\n0.250000 0.121029 0.893331 Cl\n0.750000 0.163226 0.617070 Cl\n0.750000 0.336774 0.117070 Cl\n0.250000 0.836774 0.382930 Cl\n0.250000 0.663226 0.882930 Cl\n0.750000 0.391821 0.766922 O\n0.750000 0.108179 0.266922 O\n0.250000 0.608179 0.233078 O\n0.250000 0.891821 0.733078 O\n",
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"formula_full": "Sr4 Cl8 O4",
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{
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"created_at": "2022-09-04T14:46:59.333024Z",
"structure_string": "Tb4 Cu4 Pb4 Se12\n1.0\n4.069658 0.000000 0.000000\n0.000000 10.679103 0.000000\n0.000000 0.000000 13.640112\nTb Cu Pb Se\n4 4 4 12\ndirect\n0.250000 0.486297 0.741720 Tb\n0.750000 0.013703 0.241720 Tb\n0.250000 0.986297 0.758280 Tb\n0.750000 0.513703 0.258280 Tb\n0.750000 0.741774 0.780609 Cu\n0.250000 0.758226 0.280609 Cu\n0.750000 0.241774 0.719391 Cu\n0.250000 0.258226 0.219391 Cu\n0.250000 0.724888 0.995919 Pb\n0.750000 0.275112 0.004081 Pb\n0.750000 0.775112 0.495919 Pb\n0.250000 0.224888 0.504081 Pb\n0.250000 0.448434 0.114426 Se\n0.750000 0.416689 0.604266 Se\n0.250000 0.083311 0.104266 Se\n0.750000 0.551566 0.885574 Se\n0.250000 0.948434 0.385574 Se\n0.250000 0.583311 0.395734 Se\n0.750000 0.760204 0.171632 Se\n0.750000 0.051566 0.614426 Se\n0.750000 0.916689 0.895734 Se\n0.750000 0.260204 0.328368 Se\n0.250000 0.239796 0.828368 Se\n0.250000 0.739796 0.671632 Se\n",
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{
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"structure_string": "Cr1 B2\n1.0\n1.479644 -2.562819 0.000000\n1.479644 2.562819 0.000000\n0.000000 0.000000 3.031871\nCr B\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.333333 0.666667 0.500000 B\n0.666667 0.333333 0.500000 B\n",
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{
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{
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"structure_string": "Zn2 H12 Se4 O16\n1.0\n6.993968 0.000000 0.000000\n0.000000 7.236392 0.000000\n0.000000 4.124314 7.484375\nZn H Se O\n2 12 4 16\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.338237 0.205270 0.916713 H\n0.522394 0.500506 0.737289 H\n0.022394 0.499494 0.762711 H\n0.787777 0.888513 0.376208 H\n0.838237 0.794730 0.583287 H\n0.287777 0.111487 0.123792 H\n0.712223 0.888513 0.876208 H\n0.161763 0.205270 0.416713 H\n0.212223 0.111487 0.623792 H\n0.977606 0.500506 0.237289 H\n0.477606 0.499494 0.262711 H\n0.661763 0.794730 0.083287 H\n0.270966 0.675385 0.375345 Se\n0.229034 0.675385 0.875345 Se\n0.770966 0.324615 0.124655 Se\n0.729034 0.324615 0.624655 Se\n0.923138 0.280771 0.759585 O\n0.233831 0.191749 0.999863 O\n0.539277 0.351142 0.761085 O\n0.039277 0.648858 0.738915 O\n0.733831 0.808251 0.500137 O\n0.333476 0.922001 0.333915 O\n0.423138 0.719229 0.740415 O\n0.833476 0.077999 0.166085 O\n0.166524 0.922001 0.833915 O\n0.576862 0.280771 0.259585 O\n0.666524 0.077999 0.666085 O\n0.266169 0.191749 0.499863 O\n0.960723 0.351142 0.261085 O\n0.460723 0.648858 0.238915 O\n0.766169 0.808251 0.000137 O\n0.076862 0.719229 0.240415 O\n",
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{
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{
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"structure_string": "Tl2 H8 N2 Cl8\n1.0\n-3.601361 3.601361 7.975714\n3.601361 -3.601361 7.975714\n3.601361 3.601361 -7.975714\nTl H N Cl\n2 8 2 8\ndirect\n0.750000 0.250000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.567832 0.424791 0.917391 H\n0.400441 0.817832 0.643041 H\n0.174791 0.757399 0.356959 H\n0.507399 0.650441 0.082609 H\n0.182168 0.825209 0.582609 H\n0.349559 0.432168 0.856959 H\n0.575209 0.492601 0.143041 H\n0.242601 0.599559 0.417391 H\n0.500000 0.500000 0.000000 N\n0.250000 0.750000 0.500000 N\n0.508968 0.405197 0.586647 Cl\n0.241032 0.844803 0.913353 Cl\n0.931451 0.327679 0.086647 Cl\n0.077679 0.491032 0.896228 Cl\n0.155197 0.068549 0.396228 Cl\n0.672321 0.758968 0.603772 Cl\n0.818549 0.922321 0.413353 Cl\n0.594803 0.181451 0.103772 Cl\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Tl",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Tl",
"density": 2.923454993365975,
"density_atomic": 0.048335600416773115,
"volume": 413.77369532084526,
"volume_molar": 12.45901718003742,
"formula_full": "Tl2 H8 N2 Cl8",
"formula_reduced": "TlH4NCl4",
"formula_anonymous": "ABC4D4",
"energy": -81.91101924,
"energy_per_atom": -4.095550962,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.27701924,
"band_gap": 2.1932,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0065098,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.724000Z",
"spacegroup": 88
},
{
"id": "mp-31386",
"created_at": "2022-09-04T14:46:59.409829Z",
"structure_string": "Ho4 Ga4 Pd4\n1.0\n4.485894 0.000000 0.000000\n0.000000 6.902395 0.000000\n0.000000 0.000000 7.639618\nHo Ga Pd\n4 4 4\ndirect\n0.250000 0.015505 0.799241 Ho\n0.250000 0.515505 0.700759 Ho\n0.750000 0.984495 0.200759 Ho\n0.750000 0.484495 0.299241 Ho\n0.250000 0.182823 0.421541 Ga\n0.250000 0.682823 0.078459 Ga\n0.750000 0.817177 0.578459 Ga\n0.750000 0.317177 0.921541 Ga\n0.250000 0.784954 0.407543 Pd\n0.250000 0.284954 0.092457 Pd\n0.750000 0.215046 0.592457 Pd\n0.750000 0.715046 0.907543 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Ga",
"Pd"
],
"chemical_system": "Ga-Ho-Pd",
"density": 9.577151954450443,
"density_atomic": 0.05072952393597445,
"volume": 236.54864207172844,
"volume_molar": 11.871076826190057,
"formula_full": "Ho4 Ga4 Pd4",
"formula_reduced": "HoGaPd",
"formula_anonymous": "ABC",
"energy": -61.91904425,
"energy_per_atom": -5.159920354166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.91904425,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0002128,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.116000Z",
"spacegroup": 62
},
{
"id": "mp-1228907",
"created_at": "2022-09-04T14:46:59.448125Z",
"structure_string": "Al1 Ga1 Cu2 S4\n1.0\n5.360853 0.000000 0.000000\n0.000000 5.360853 0.000000\n2.680426 2.680426 5.270394\nAl Ga Cu S\n1 1 2 4\ndirect\n0.500000 0.500000 0.000000 Al\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.376335 0.870533 0.752832 S\n0.870833 0.376635 0.752832 S\n0.129467 0.129167 0.247168 S\n0.623365 0.623665 0.247168 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Al",
"Ga",
"Cu",
"S"
],
"chemical_system": "Al-Cu-Ga-S",
"density": 3.859674066956857,
"density_atomic": 0.05281765393569842,
"volume": 151.4645086231851,
"volume_molar": 11.401757388413182,
"formula_full": "Al1 Ga1 Cu2 S4",
"formula_reduced": "AlGa(CuS2)2",
"formula_anonymous": "ABC2D4",
"energy": -39.0630609,
"energy_per_atom": -4.8828826125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.0510609,
"band_gap": 1.1429,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.902000Z",
"spacegroup": 82
}
]
}