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{
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{
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},
{
"id": "mp-554665",
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"structure_string": "Si8 O16\n1.0\n8.233705 0.000000 0.000000\n0.000000 8.233705 0.000000\n0.000000 0.000000 5.560957\nSi O\n8 16\ndirect\n0.313812 0.931195 0.500000 Si\n0.686188 0.931195 0.000000 Si\n0.686188 0.068805 0.500000 Si\n0.931195 0.686188 0.000000 Si\n0.931195 0.313812 0.500000 Si\n0.313812 0.068805 0.000000 Si\n0.068805 0.313812 0.000000 Si\n0.068805 0.686188 0.500000 Si\n0.265964 0.734036 0.500000 O\n0.734036 0.734036 0.000000 O\n0.236436 0.000000 0.250000 O\n0.734036 0.265964 0.500000 O\n0.265964 0.265964 0.000000 O\n0.236436 0.000000 0.750000 O\n0.000000 0.236436 0.750000 O\n0.000000 0.763564 0.750000 O\n0.000000 0.763564 0.250000 O\n0.000000 0.500000 0.500000 O\n0.763564 0.000000 0.750000 O\n0.000000 0.236436 0.250000 O\n0.500000 0.000000 0.000000 O\n0.763564 0.000000 0.250000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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{
"id": "mp-558326",
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"structure_string": "Si36 O72\n1.0\n-7.176080 7.563715 9.452990\n7.176080 -7.563715 9.452990\n7.176080 7.563715 -9.452990\nSi O\n36 72\ndirect\n0.434893 0.297540 0.065543 Si\n0.679673 0.471971 0.305779 Si\n0.179673 0.873894 0.207702 Si\n0.666192 0.873894 0.694221 Si\n0.272633 0.733318 0.670645 Si\n0.731133 0.731133 0.500000 Si\n0.062673 0.733318 0.460685 Si\n0.565107 0.702460 0.934457 Si\n0.562673 0.101988 0.329355 Si\n0.934893 0.869350 0.137353 Si\n0.296560 0.164684 0.661326 Si\n0.203440 0.864766 0.868124 Si\n0.320327 0.528029 0.694221 Si\n0.231133 0.731133 0.000000 Si\n0.231996 0.297540 0.862647 Si\n0.065107 0.130650 0.862647 Si\n0.437327 0.898012 0.670645 Si\n0.833808 0.528029 0.207702 Si\n0.820327 0.126106 0.792298 Si\n0.003358 0.135234 0.338674 Si\n0.333808 0.126106 0.305779 Si\n0.768004 0.702460 0.137353 Si\n0.727367 0.266682 0.329355 Si\n0.496642 0.835316 0.131876 Si\n0.703440 0.835316 0.338674 Si\n0.268867 0.268867 0.500000 Si\n0.503358 0.164684 0.868124 Si\n0.268004 0.130650 0.065543 Si\n0.796560 0.135234 0.131876 Si\n0.768867 0.268867 0.000000 Si\n0.166192 0.471971 0.792298 Si\n0.937327 0.266682 0.539315 Si\n0.772633 0.101988 0.539315 Si\n0.731996 0.869350 0.934457 Si\n0.996642 0.864766 0.661326 Si\n0.227367 0.898012 0.460685 Si\n0.144889 0.134346 0.989457 O\n0.355111 0.344568 0.989457 O\n0.212924 0.409631 0.864339 O\n0.423924 0.184438 0.760514 O\n0.029408 0.005027 0.733126 O\n0.014246 0.815956 0.541665 O\n0.660791 0.770660 0.568895 O\n0.529408 0.796283 0.024381 O\n0.545292 0.409631 0.196707 O\n0.156738 0.703826 0.547088 O\n0.712924 0.848585 0.803293 O\n0.222196 0.872300 0.333305 O\n0.382622 0.801080 0.683702 O\n0.298235 0.408104 0.568895 O\n0.287076 0.151415 0.196707 O\n0.249472 0.000000 0.249472 O\n0.201765 0.770660 0.109868 O\n0.839209 0.408104 0.109868 O\n0.970592 0.994973 0.266874 O\n0.701765 0.591896 0.431105 O\n0.538995 0.872300 0.650104 O\n0.454708 0.590369 0.803293 O\n0.787076 0.590369 0.135661 O\n0.777804 0.127700 0.666695 O\n0.274291 0.815956 0.801710 O\n0.656738 0.109650 0.452912 O\n0.722196 0.388891 0.349896 O\n0.632040 0.766477 0.898518 O\n0.134219 0.197467 0.390885 O\n0.038995 0.388891 0.666695 O\n0.725709 0.184044 0.198290 O\n0.514246 0.972581 0.198290 O\n0.076076 0.836590 0.760514 O\n0.693417 0.756666 0.390885 O\n0.954708 0.151415 0.864339 O\n0.843262 0.296174 0.452912 O\n0.771902 0.796283 0.266874 O\n0.306583 0.243334 0.609115 O\n0.271902 0.005027 0.975619 O\n0.485754 0.027419 0.801710 O\n0.634219 0.243334 0.936752 O\n0.045292 0.848585 0.135661 O\n0.470592 0.203717 0.975619 O\n0.865781 0.802533 0.609115 O\n0.961005 0.611109 0.333305 O\n0.806583 0.197467 0.063248 O\n0.798235 0.229340 0.890132 O\n0.923924 0.163410 0.239486 O\n0.774291 0.972581 0.458335 O\n0.117378 0.801080 0.418458 O\n0.225709 0.027419 0.541665 O\n0.365781 0.756666 0.063248 O\n0.644889 0.655432 0.010543 O\n0.160791 0.591896 0.890132 O\n0.749472 0.500000 0.249472 O\n0.193417 0.802533 0.936752 O\n0.728098 0.994973 0.024381 O\n0.882622 0.198920 0.581542 O\n0.750528 0.000000 0.750528 O\n0.132040 0.233523 0.865563 O\n0.277804 0.611109 0.650104 O\n0.343262 0.890350 0.547088 O\n0.617378 0.198920 0.316298 O\n0.461005 0.127700 0.349896 O\n0.228098 0.203717 0.733126 O\n0.855111 0.865654 0.010543 O\n0.250528 0.500000 0.750528 O\n0.367960 0.233523 0.101482 O\n0.576076 0.815562 0.239486 O\n0.985754 0.184044 0.458335 O\n0.339209 0.229340 0.431105 O\n0.867960 0.766477 0.134437 O\n",
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{
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{
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{
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"id": "mp-600050",
"created_at": "2022-09-04T14:39:21.287903Z",
"structure_string": "Si24 O48\n1.0\n7.209538 0.000000 0.000000\n0.000000 9.851638 0.000000\n0.000000 0.000000 20.540995\nSi O\n24 48\ndirect\n0.517649 0.161363 0.188492 Si\n0.482351 0.838637 0.188492 Si\n0.517649 0.338637 0.311508 Si\n0.482351 0.661363 0.311508 Si\n0.482351 0.838637 0.811508 Si\n0.517649 0.161363 0.811508 Si\n0.482351 0.661363 0.688492 Si\n0.517649 0.338637 0.688492 Si\n0.241121 0.146089 0.073715 Si\n0.758879 0.853911 0.073715 Si\n0.241121 0.353911 0.426285 Si\n0.758879 0.646089 0.426285 Si\n0.758879 0.853911 0.926285 Si\n0.241121 0.146089 0.926285 Si\n0.758879 0.646089 0.573715 Si\n0.241121 0.353911 0.573715 Si\n0.881505 0.111956 0.130965 Si\n0.118495 0.888044 0.130965 Si\n0.881505 0.388044 0.369035 Si\n0.118495 0.611956 0.369035 Si\n0.118495 0.888044 0.869035 Si\n0.881505 0.111956 0.869035 Si\n0.118495 0.611956 0.630965 Si\n0.881505 0.388044 0.630965 Si\n0.500000 0.000000 0.204955 O\n0.500000 0.500000 0.295045 O\n0.500000 0.000000 0.795045 O\n0.500000 0.500000 0.704955 O\n0.603722 0.798663 0.124339 O\n0.396278 0.201337 0.124339 O\n0.603722 0.701337 0.375661 O\n0.396278 0.298663 0.375661 O\n0.396278 0.201337 0.875661 O\n0.603722 0.798663 0.875661 O\n0.396278 0.298663 0.624339 O\n0.603722 0.701337 0.624339 O\n0.000000 0.000000 0.174518 O\n0.000000 0.500000 0.325482 O\n0.000000 0.000000 0.825482 O\n0.000000 0.500000 0.674518 O\n0.736853 0.197929 0.174730 O\n0.263147 0.802071 0.174730 O\n0.736853 0.302071 0.325270 O\n0.263147 0.697929 0.325270 O\n0.263147 0.802071 0.825270 O\n0.736853 0.197929 0.825270 O\n0.263147 0.697929 0.674730 O\n0.736853 0.302071 0.674730 O\n0.554424 0.750000 0.250000 O\n0.445576 0.250000 0.250000 O\n0.445576 0.250000 0.750000 O\n0.554424 0.750000 0.750000 O\n0.964548 0.793455 0.093825 O\n0.035452 0.206545 0.093825 O\n0.964548 0.706545 0.406175 O\n0.035452 0.293455 0.406175 O\n0.035452 0.206545 0.906175 O\n0.964548 0.793455 0.906175 O\n0.035452 0.293455 0.593825 O\n0.964548 0.706545 0.593825 O\n0.234731 0.978964 0.077331 O\n0.765269 0.021036 0.077331 O\n0.234731 0.521036 0.422669 O\n0.765269 0.478964 0.422669 O\n0.765269 0.021036 0.922669 O\n0.234731 0.978964 0.922669 O\n0.765269 0.478964 0.577331 O\n0.234731 0.521036 0.577331 O\n0.292199 0.192137 0.000000 O\n0.707801 0.807863 0.000000 O\n0.292199 0.307863 0.500000 O\n0.707801 0.692137 0.500000 O\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6412849518969532,
"density_atomic": 0.0493509070306669,
"volume": 1458.9397506971623,
"volume_molar": 12.202695193135582,
"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -598.30688949,
"energy_per_atom": -8.309817909583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.33088949,
"band_gap": 5.8144,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.48e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.916000Z",
"spacegroup": 53
}
]
}