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{
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{
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{
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"structure_string": "Si18 O36\n1.0\n7.222152 0.000000 0.000000\n0.000000 7.222152 0.000000\n0.000000 0.000000 21.123626\nSi O\n18 36\ndirect\n0.282271 0.500000 0.076291 Si\n0.500000 0.282271 0.576291 Si\n0.500000 0.717729 0.576291 Si\n0.282271 0.500000 0.923709 Si\n0.717729 0.500000 0.923709 Si\n0.717729 0.500000 0.076291 Si\n0.500000 0.282271 0.423709 Si\n0.500000 0.717729 0.423709 Si\n0.000000 0.793147 0.127837 Si\n0.206853 0.000000 0.627837 Si\n0.793147 0.000000 0.627837 Si\n0.000000 0.206853 0.872163 Si\n0.000000 0.793147 0.872163 Si\n0.000000 0.206853 0.127837 Si\n0.793147 0.000000 0.372163 Si\n0.206853 0.000000 0.372163 Si\n0.000000 0.000000 0.750000 Si\n0.000000 0.000000 0.250000 Si\n0.255532 0.500000 0.000000 O\n0.500000 0.255532 0.500000 O\n0.500000 0.744468 0.500000 O\n0.744468 0.500000 0.000000 O\n0.185657 0.683860 0.105924 O\n0.316140 0.185657 0.605924 O\n0.683860 0.814343 0.605924 O\n0.185657 0.316140 0.894076 O\n0.814343 0.683860 0.894076 O\n0.814343 0.316140 0.105924 O\n0.683860 0.185657 0.394076 O\n0.316140 0.814343 0.394076 O\n0.814343 0.316140 0.894076 O\n0.683860 0.814343 0.394076 O\n0.316140 0.185657 0.394076 O\n0.814343 0.683860 0.105924 O\n0.185657 0.316140 0.105924 O\n0.185657 0.683860 0.894076 O\n0.316140 0.814343 0.605924 O\n0.683860 0.185657 0.605924 O\n0.500000 0.500000 0.094699 O\n0.500000 0.500000 0.594699 O\n0.500000 0.500000 0.905301 O\n0.500000 0.500000 0.405301 O\n0.000000 0.000000 0.096419 O\n0.000000 0.000000 0.596419 O\n0.000000 0.000000 0.903581 O\n0.000000 0.000000 0.403581 O\n0.000000 0.815828 0.204979 O\n0.184172 0.000000 0.704979 O\n0.815828 0.000000 0.704979 O\n0.000000 0.184172 0.795021 O\n0.000000 0.815828 0.795021 O\n0.000000 0.184172 0.204979 O\n0.815828 0.000000 0.295021 O\n0.184172 0.000000 0.295021 O\n",
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{
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{
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{
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"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1154.3279149999998,
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"formation_energy": null,
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"energy_uncorrected": -1091.123915,
"band_gap": 5.6163,
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"updated_at": "2021-11-28T01:34:53.244000Z",
"spacegroup": 223
},
{
"id": "mp-555394",
"created_at": "2022-09-04T14:40:10.889310Z",
"structure_string": "Si16 O32\n1.0\n-8.837414 8.860732 8.911577\n8.837414 -8.860732 8.911577\n8.837414 8.860732 -8.911577\nSi O\n16 32\ndirect\n0.772631 0.305223 0.467407 Si\n0.547976 0.000709 0.707022 Si\n0.706313 0.999291 0.547267 Si\n0.547976 0.840954 0.547267 Si\n0.959234 0.499392 0.300224 Si\n0.706313 0.159046 0.707022 Si\n0.791082 0.304879 0.095960 Si\n0.959234 0.659010 0.459842 Si\n0.162184 0.694777 0.467407 Si\n0.714277 0.196686 0.910963 Si\n0.791082 0.695121 0.486203 Si\n0.800832 0.340990 0.300224 Si\n0.714277 0.803314 0.517590 Si\n0.345354 0.804412 0.540942 Si\n0.736529 0.195588 0.540942 Si\n0.800832 0.500608 0.459842 Si\n0.608257 0.771561 0.531120 O\n0.897875 0.423846 0.170338 O\n0.418831 0.772357 0.493898 O\n0.807389 0.788338 0.595727 O\n0.721541 0.075067 0.493898 O\n0.759559 0.922864 0.531120 O\n0.897875 0.727537 0.474029 O\n0.746492 0.272463 0.170338 O\n0.593234 0.917822 0.675411 O\n0.608257 0.077136 0.836696 O\n0.757589 0.082178 0.675411 O\n0.697810 0.709978 0.407788 O\n0.807389 0.211662 0.019051 O\n0.661516 0.213223 0.448292 O\n0.721541 0.227643 0.646474 O\n0.418831 0.924933 0.646474 O\n0.235069 0.786777 0.448292 O\n0.786885 0.272864 0.361412 O\n0.578883 0.917178 0.496061 O\n0.697810 0.290022 0.987832 O\n0.746492 0.576154 0.474029 O\n0.914306 0.582448 0.331858 O\n0.088548 0.574528 0.361412 O\n0.088548 0.727136 0.514021 O\n0.786885 0.425472 0.514021 O\n0.847813 0.287665 0.560148 O\n0.928159 0.582990 0.511149 O\n0.749409 0.417552 0.331858 O\n0.759559 0.228439 0.836696 O\n0.578883 0.082822 0.661705 O\n0.928159 0.417010 0.345169 O\n0.272483 0.712335 0.560148 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 0.5719008328503913,
"density_atomic": 0.017196175959659103,
"volume": 2791.3182624209176,
"volume_molar": 35.02023225470288,
"formula_full": "Si16 O32",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -172.36618354,
"energy_per_atom": -3.5909621570833337,
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"energy_uncorrected": -150.38218354,
"band_gap": 4.0687,
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"total_magnetization": 0.0002968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.343000Z",
"spacegroup": 74
}
]
}