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"structure_string": "Ag2 H72 S16 N22 O36\n1.0\n-6.783972 6.783972 8.100722\n6.783972 -6.783972 8.100722\n6.783972 6.783972 -8.100722\nAg H S N O\n2 72 16 22 36\ndirect\n0.750000 0.250000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.223114 0.783698 0.434247 H\n0.400549 0.466302 0.939415 H\n0.349451 0.788866 0.565753 H\n0.526886 0.461134 0.060585 H\n0.211134 0.776886 0.560585 H\n0.533698 0.473114 0.934247 H\n0.216302 0.650549 0.439415 H\n0.538866 0.599451 0.065753 H\n0.976870 0.540419 0.560367 H\n0.769948 0.709581 0.936451 H\n0.980052 0.416503 0.439633 H\n0.773130 0.833497 0.063549 H\n0.583497 0.023130 0.563549 H\n0.290419 0.226870 0.060367 H\n0.459581 0.019948 0.436451 H\n0.166503 0.230052 0.939633 H\n0.987868 0.552657 0.438070 H\n0.635413 0.697343 0.935210 H\n0.114587 0.549797 0.561930 H\n0.762133 0.700203 0.064790 H\n0.450203 0.012133 0.564790 H\n0.302657 0.237868 0.938070 H\n0.447343 0.885413 0.435210 H\n0.299797 0.364587 0.061930 H\n0.817856 0.574653 0.750164 H\n0.925511 0.675347 0.743203 H\n0.824489 0.067692 0.249836 H\n0.932144 0.182308 0.256797 H\n0.932308 0.182144 0.756797 H\n0.324653 0.067856 0.250164 H\n0.425347 0.175511 0.243203 H\n0.817692 0.074489 0.749836 H\n0.957266 0.561338 0.772682 H\n0.961345 0.688662 0.895929 H\n0.788655 0.184584 0.227318 H\n0.792734 0.065416 0.104071 H\n0.815416 0.042734 0.604071 H\n0.311338 0.207266 0.272682 H\n0.438662 0.211345 0.395929 H\n0.934584 0.038655 0.727318 H\n0.994873 0.046772 0.479259 H\n0.182487 0.203228 0.448101 H\n0.567513 0.515613 0.520741 H\n0.755127 0.734387 0.551899 H\n0.484387 0.005127 0.051899 H\n0.796772 0.244873 0.979259 H\n0.953228 0.432487 0.948101 H\n0.265613 0.817513 0.020741 H\n0.923828 0.884817 0.385560 H\n0.250743 0.365183 0.539011 H\n0.499257 0.538268 0.614440 H\n0.826172 0.711732 0.460989 H\n0.461732 0.076172 0.960989 H\n0.634817 0.173828 0.885560 H\n0.115183 0.500743 0.039011 H\n0.288268 0.749257 0.114440 H\n0.079514 0.957186 0.449745 H\n0.242559 0.292814 0.622329 H\n0.507441 0.629769 0.550255 H\n0.670486 0.620231 0.377671 H\n0.370231 0.920486 0.877671 H\n0.707186 0.329514 0.949745 H\n0.042814 0.492559 0.122329 H\n0.379769 0.757441 0.050255 H\n0.031622 0.965990 0.560547 H\n0.344557 0.284010 0.565633 H\n0.405443 0.471076 0.439453 H\n0.718378 0.778924 0.434367 H\n0.528924 0.968378 0.934367 H\n0.715990 0.281622 0.060547 H\n0.034010 0.594557 0.065633 H\n0.221076 0.655443 0.939453 H\n0.971007 0.247011 0.546372 S\n0.049361 0.002989 0.223996 S\n0.700639 0.424635 0.453628 S\n0.778993 0.825365 0.776004 S\n0.575365 0.028993 0.276004 S\n0.997011 0.221007 0.046372 S\n0.752989 0.299361 0.723996 S\n0.174635 0.950639 0.953628 S\n0.099693 0.374178 0.755365 S\n0.131186 0.875822 0.225515 S\n0.618814 0.344329 0.244635 S\n0.650307 0.905671 0.774485 S\n0.655671 0.900307 0.274485 S\n0.124178 0.349693 0.255365 S\n0.625822 0.381186 0.725515 S\n0.094329 0.868814 0.744635 S\n0.250000 0.750000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.014726 0.514726 0.500000 N\n0.735274 0.735274 0.000000 N\n0.485274 0.985274 0.500000 N\n0.264726 0.264726 0.000000 N\n0.914046 0.625000 0.789046 N\n0.835954 0.125000 0.210954 N\n0.875000 0.085954 0.710954 N\n0.375000 0.164046 0.289046 N\n0.007866 0.964068 0.469343 N\n0.255275 0.285932 0.543798 N\n0.494725 0.538523 0.530657 N\n0.742134 0.711477 0.456202 N\n0.461477 0.992134 0.956202 N\n0.714068 0.257866 0.969343 N\n0.035932 0.505275 0.043798 N\n0.288523 0.744725 0.030657 N\n0.378347 0.125000 0.753347 N\n0.371653 0.625000 0.246653 N\n0.375000 0.621653 0.746653 N\n0.875000 0.628347 0.253347 N\n0.415367 0.192928 0.881697 O\n0.438769 0.057072 0.722439 O\n0.311231 0.533670 0.118303 O\n0.334633 0.716330 0.277561 O\n0.466330 0.584633 0.777561 O\n0.942928 0.665367 0.381697 O\n0.807072 0.688769 0.222439 O\n0.283670 0.561231 0.618303 O\n0.286070 0.125000 0.661070 O\n0.463930 0.625000 0.338930 O\n0.375000 0.713930 0.838930 O\n0.875000 0.536070 0.161070 O\n0.088269 0.499663 0.794147 O\n0.044485 0.750337 0.088607 O\n0.705515 0.294122 0.205853 O\n0.661731 0.955878 0.911393 O\n0.705878 0.911731 0.411393 O\n0.249663 0.338269 0.294147 O\n0.500337 0.294485 0.588607 O\n0.044122 0.955515 0.705853 O\n0.230251 0.388563 0.784096 O\n0.145533 0.861437 0.341688 O\n0.604467 0.446155 0.215904 O\n0.519749 0.803845 0.658312 O\n0.553845 0.769749 0.158312 O\n0.138563 0.480251 0.284096 O\n0.611437 0.395533 0.841688 O\n0.196155 0.854467 0.715904 O\n0.068429 0.321962 0.830548 O\n0.258586 0.928038 0.246467 O\n0.491414 0.237881 0.169452 O\n0.681571 0.012119 0.753533 O\n0.762119 0.931571 0.253533 O\n0.071962 0.318429 0.330548 O\n0.678038 0.508586 0.746467 O\n0.987881 0.741414 0.669452 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Ag",
"H",
"S",
"N",
"O"
],
"chemical_system": "Ag-H-N-O-S",
"density": 1.876805687549728,
"density_atomic": 0.09924528934010167,
"volume": 1491.254657869169,
"volume_molar": 6.06793612073904,
"formula_full": "Ag2 H72 S16 N22 O36",
"formula_reduced": "AgH36S8N11O18",
"formula_anonymous": "AB8C11D18E36",
"energy": -798.96429298,
"energy_per_atom": -5.398407385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -774.2322929799999,
"band_gap": 2.354,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0264283,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:58.583000Z",
"spacegroup": 122
},
{
"id": "mp-1102571",
"created_at": "2022-09-04T14:48:16.116316Z",
"structure_string": "Ag2 H6 Br2 N2\n1.0\n6.128634 0.000000 0.000000\n0.000000 4.374966 0.000000\n0.000000 0.933854 6.863555\nAg H Br N\n2 6 2 2\ndirect\n0.750000 0.326646 0.032164 Ag\n0.250000 0.673354 0.967836 Ag\n0.750000 0.366539 0.425126 H\n0.250000 0.633461 0.574874 H\n0.884730 0.668588 0.311822 H\n0.384730 0.331412 0.688178 H\n0.115270 0.331412 0.688178 H\n0.615270 0.668588 0.311822 H\n0.750000 0.982431 0.766387 Br\n0.250000 0.017569 0.233613 Br\n0.750000 0.530974 0.304829 N\n0.250000 0.469026 0.695171 N\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ag",
"H",
"Br",
"N"
],
"chemical_system": "Ag-Br-H-N",
"density": 3.695960547725161,
"density_atomic": 0.06520693085374854,
"volume": 184.02951715231907,
"volume_molar": 9.235430469050833,
"formula_full": "Ag2 H6 Br2 N2",
"formula_reduced": "AgH3BrN",
"formula_anonymous": "ABCD3",
"energy": -52.341633,
"energy_per_atom": -4.36180275,
"energy_above_hull": null,
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"total_magnetization": 1.56e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:46.401000Z",
"spacegroup": 11
}
]
}