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{
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"formula_full": "Si38 O76",
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"spacegroup": 12
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{
"id": "mp-556961",
"created_at": "2022-09-04T14:40:57.562219Z",
"structure_string": "Si8 O16\n1.0\n7.302859 0.000000 0.000000\n0.000000 7.317710 0.000000\n0.000000 0.000000 7.328925\nSi O\n8 16\ndirect\n0.998840 0.023946 0.016502 Si\n0.732725 0.755509 0.225325 Si\n0.267275 0.255509 0.274675 Si\n0.498840 0.476054 0.983498 Si\n0.001160 0.523946 0.483498 Si\n0.767275 0.244491 0.725325 Si\n0.501160 0.976054 0.516502 Si\n0.232725 0.744491 0.774675 Si\n0.671505 0.076035 0.617604 O\n0.828495 0.923965 0.117604 O\n0.132533 0.874559 0.922820 O\n0.079576 0.664957 0.635451 O\n0.632533 0.625441 0.077180 O\n0.579576 0.835043 0.364549 O\n0.613408 0.361052 0.833532 O\n0.113408 0.138948 0.166468 O\n0.328495 0.576035 0.882396 O\n0.867467 0.374559 0.577180 O\n0.420424 0.335043 0.135451 O\n0.171505 0.423965 0.382396 O\n0.386592 0.861052 0.666468 O\n0.920424 0.164957 0.864549 O\n0.886592 0.638948 0.333532 O\n0.367467 0.125441 0.422820 O\n",
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},
{
"id": "mp-545719",
"created_at": "2022-09-04T14:41:07.226563Z",
"structure_string": "Si4 O8\n1.0\n-2.837898 2.837898 5.660210\n2.837898 -2.837898 5.660210\n2.837898 2.837898 -5.660210\nSi O\n4 8\ndirect\n0.375000 0.986382 0.111382 Si\n0.736382 0.125000 0.111382 Si\n0.013618 0.625000 0.888618 Si\n0.875000 0.263618 0.888618 Si\n0.717877 0.282123 0.000000 O\n0.282123 0.717877 0.000000 O\n0.866273 0.366273 0.500000 O\n0.883727 0.883727 0.000000 O\n0.116273 0.116273 0.000000 O\n0.032123 0.532123 0.064247 O\n0.467877 0.967877 0.935753 O\n0.633727 0.133727 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:40:59.439681Z",
"structure_string": "Si54 O108\n1.0\n8.647324 -14.977604 0.000000\n8.647324 14.977604 0.000000\n0.000000 0.000000 12.896127\nSi O\n54 108\ndirect\n0.000000 0.816888 0.379039 Si\n0.000000 0.816888 0.620961 Si\n0.000000 0.813769 0.000000 Si\n0.000000 0.697356 0.196566 Si\n0.000000 0.697356 0.803434 Si\n0.153749 0.666354 0.121738 Si\n0.153749 0.666354 0.878262 Si\n0.000000 0.302644 0.196566 Si\n0.000000 0.302644 0.803434 Si\n0.000000 0.186231 0.000000 Si\n0.000000 0.183112 0.620961 Si\n0.000000 0.183112 0.379039 Si\n0.153749 0.487395 0.121738 Si\n0.153749 0.487395 0.878262 Si\n0.333646 0.846251 0.121738 Si\n0.333646 0.846251 0.878262 Si\n0.512605 0.846251 0.121738 Si\n0.512605 0.846251 0.878262 Si\n0.333646 0.487395 0.121738 Si\n0.333646 0.487395 0.878262 Si\n0.183112 0.183112 0.620961 Si\n0.183112 0.183112 0.379039 Si\n0.186231 0.186231 0.000000 Si\n0.302644 0.302644 0.196566 Si\n0.302644 0.302644 0.803434 Si\n0.512605 0.666354 0.121738 Si\n0.512605 0.666354 0.878262 Si\n0.183112 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{
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"id": "mp-1249332",
"created_at": "2022-09-04T14:40:22.874249Z",
"structure_string": "Si36 O72\n1.0\n13.134541 -0.000076 0.000024\n-6.567336 11.374810 -0.000027\n0.000028 -0.000020 15.333217\nSi O\n36 72\ndirect\n0.997309 0.241008 0.100872 Si\n0.758996 0.764616 0.100870 Si\n0.235390 0.002690 0.100870 Si\n0.997150 0.764519 0.600871 Si\n0.235471 0.240921 0.600867 Si\n0.759073 0.002846 0.600872 Si\n0.758992 0.002691 0.100872 Si\n0.235384 0.241004 0.100870 Si\n0.997310 0.764610 0.100870 Si\n0.235481 0.002850 0.600871 Si\n0.759079 0.764529 0.600867 Si\n0.997154 0.240927 0.600872 Si\n0.997150 0.764521 0.898994 Si\n0.235473 0.240923 0.898994 Si\n0.759074 0.002847 0.898995 Si\n0.997308 0.241006 0.398995 Si\n0.758994 0.764615 0.398992 Si\n0.235391 0.002691 0.398994 Si\n0.235479 0.002850 0.898994 Si\n0.759077 0.764527 0.898994 Si\n0.997153 0.240926 0.898995 Si\n0.758994 0.002692 0.398995 Si\n0.235386 0.241006 0.398991 Si\n0.997309 0.764609 0.398994 Si\n0.088865 0.426499 0.249935 Si\n0.573495 0.670663 0.249930 Si\n0.329338 0.911138 0.249932 Si\n0.905604 0.579037 0.749934 Si\n0.420959 0.334869 0.749930 Si\n0.665127 0.094393 0.749933 Si\n0.573501 0.911135 0.249934 Si\n0.329338 0.426505 0.249930 Si\n0.088862 0.670662 0.249933 Si\n0.420963 0.094396 0.749934 Si\n0.665131 0.579041 0.749930 Si\n0.905607 0.334873 0.749933 Si\n0.870490 0.129510 0.126893 O\n0.870497 0.749302 0.126894 O\n0.250698 0.129503 0.126894 O\n0.123980 0.876020 0.626894 O\n0.123978 0.256251 0.626895 O\n0.743749 0.876022 0.626895 O\n0.123980 0.876020 0.872970 O\n0.123977 0.256251 0.872971 O\n0.743750 0.876023 0.872971 O\n0.870489 0.129511 0.372973 O\n0.870496 0.749301 0.372969 O\n0.250699 0.129504 0.372969 O\n0.023474 0.351464 0.162739 O\n0.648542 0.680319 0.162738 O\n0.319675 0.976527 0.162743 O\n0.971003 0.654077 0.662742 O\n0.345912 0.325218 0.662742 O\n0.674779 0.028997 0.662744 O\n0.648536 0.976526 0.162739 O\n0.319681 0.351458 0.162738 O\n0.023473 0.680325 0.162743 O\n0.345923 0.028997 0.662742 O\n0.674782 0.654088 0.662742 O\n0.971003 0.325221 0.662744 O\n0.971004 0.654079 0.837124 O\n0.345914 0.325218 0.837120 O\n0.674782 0.028997 0.837120 O\n0.023472 0.351462 0.337129 O\n0.648540 0.680318 0.337124 O\n0.319675 0.976527 0.337122 O\n0.345921 0.028996 0.837125 O\n0.674782 0.654085 0.837120 O\n0.971002 0.325218 0.837120 O\n0.648538 0.976528 0.337129 O\n0.319682 0.351460 0.337123 O\n0.023473 0.680325 0.337122 O\n0.097742 0.203796 0.114555 O\n0.796204 0.902258 0.114555 O\n0.097751 0.902249 0.114549 O\n0.896713 0.801716 0.614555 O\n0.198284 0.103287 0.614555 O\n0.896709 0.103291 0.614547 O\n0.896712 0.801715 0.885310 O\n0.198285 0.103288 0.885310 O\n0.896709 0.103291 0.885318 O\n0.097742 0.203797 0.385307 O\n0.796203 0.902258 0.385307 O\n0.097752 0.902248 0.385311 O\n0.997219 0.279571 0.999933 O\n0.720419 0.725955 0.999933 O\n0.274053 0.002790 0.999934 O\n0.997210 0.725947 0.499931 O\n0.274045 0.279582 0.499930 O\n0.720429 0.002781 0.499933 O\n0.720429 0.002782 0.999933 O\n0.274045 0.279581 0.999933 O\n0.997210 0.725947 0.999934 O\n0.274053 0.002790 0.499931 O\n0.720418 0.725954 0.499930 O\n0.997219 0.279571 0.499933 O\n0.226475 0.461248 0.249931 O\n0.538753 0.773525 0.249931 O\n0.226470 0.773530 0.249933 O\n0.768009 0.544324 0.749931 O\n0.455676 0.231991 0.749931 O\n0.768017 0.231983 0.749931 O\n0.079796 0.544047 0.249932 O\n0.455939 0.544061 0.249933 O\n0.455953 0.920204 0.249932 O\n0.914652 0.461477 0.749933 O\n0.538513 0.461487 0.749932 O\n0.538523 0.085348 0.749932 O\n",
"nsites": 108,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.567912134922624,
"density_atomic": 0.04714469959246844,
"volume": 2290.819560493147,
"volume_molar": 12.773738749121357,
"formula_full": "Si36 O72",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -903.04401364,
"energy_per_atom": -8.361518644814815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -853.58001364,
"band_gap": 5.6718,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.02e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.498000Z",
"spacegroup": 194
}
]
}