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{
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{
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"structure_string": "Si20 O40\n1.0\n12.559868 -0.002938 -3.714310\n-2.944311 10.879003 -0.655269\n-0.006348 -0.000552 9.429604\nSi O\n20 40\ndirect\n0.265285 0.495915 0.229280 Si\n0.732532 0.489495 0.771936 Si\n0.259411 0.543156 0.910726 Si\n0.738395 0.442253 0.090480 Si\n0.315778 0.377210 0.686481 Si\n0.682027 0.608194 0.314725 Si\n0.123449 0.417818 0.427384 Si\n0.874388 0.567600 0.573819 Si\n0.407851 0.140982 0.735679 Si\n0.589967 0.844431 0.265498 Si\n0.325510 0.863318 0.660505 Si\n0.672318 0.122122 0.340682 Si\n0.123660 0.645386 0.637843 Si\n0.874175 0.340049 0.363364 Si\n0.474369 0.384198 0.299514 Si\n0.523434 0.601222 0.701684 Si\n0.463202 0.758706 0.931419 Si\n0.534588 0.226699 0.069769 Si\n0.421196 0.737884 0.436482 Si\n0.576606 0.247540 0.564691 Si\n0.219484 0.500198 0.051127 O\n0.778327 0.485196 0.950079 O\n0.357223 0.417718 0.269690 O\n0.640580 0.567682 0.731535 O\n0.319839 0.633883 0.319914 O\n0.677957 0.351545 0.681262 O\n0.157407 0.429657 0.275280 O\n0.840393 0.555763 0.725904 O\n0.370087 0.656442 0.973536 O\n0.627716 0.328967 0.027671 O\n0.163705 0.589378 0.793826 O\n0.834132 0.396090 0.207400 O\n0.287137 0.427475 0.832089 O\n0.710648 0.557915 0.169109 O\n0.340444 0.244853 0.705573 O\n0.657373 0.740561 0.295632 O\n0.422326 0.476654 0.667887 O\n0.575473 0.508754 0.333302 O\n0.209005 0.356952 0.540340 O\n0.788801 0.628426 0.460852 O\n0.129625 0.554405 0.501638 O\n0.868211 0.431007 0.499595 O\n0.999322 0.329232 0.388942 O\n0.998511 0.656207 0.612270 O\n0.323886 0.006739 0.663641 O\n0.673926 0.978687 0.337549 O\n0.506012 0.165702 0.657998 O\n0.491808 0.819700 0.343187 O\n0.455722 0.141856 0.915571 O\n0.542072 0.843540 0.085617 O\n0.408036 0.845372 0.818479 O\n0.589781 0.140044 0.182708 O\n0.201068 0.781223 0.640506 O\n0.796759 0.204213 0.360685 O\n0.369077 0.824788 0.523597 O\n0.628751 0.160664 0.477587 O\n0.466558 0.297562 0.150325 O\n0.531234 0.687825 0.850888 O\n0.495818 0.310745 0.444578 O\n0.501983 0.674687 0.556627 O\n",
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"spacegroup": 2
},
{
"id": "mp-558326",
"created_at": "2022-09-04T14:44:01.235353Z",
"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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"formula_full": "Si36 O72",
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"updated_at": "2021-11-28T01:36:22.744000Z",
"spacegroup": 74
},
{
"id": "mp-572283",
"created_at": "2022-09-04T14:42:49.393197Z",
"structure_string": "Si16 O32\n1.0\n11.772237 0.000000 0.000000\n0.000000 11.772237 0.000000\n0.000000 0.000000 4.375244\nSi O\n16 32\ndirect\n0.737026 0.079210 0.287963 Si\n0.761933 0.584223 0.266319 Si\n0.579210 0.762974 0.287963 Si\n0.084223 0.738067 0.266319 Si\n0.584223 0.238067 0.733681 Si\n0.262974 0.920790 0.287963 Si\n0.415777 0.761933 0.733681 Si\n0.238067 0.415777 0.266319 Si\n0.762974 0.420790 0.712037 Si\n0.079210 0.262974 0.712037 Si\n0.915777 0.261933 0.266319 Si\n0.261933 0.084223 0.733681 Si\n0.920790 0.737026 0.712037 Si\n0.420790 0.237026 0.287963 Si\n0.738067 0.915777 0.733681 Si\n0.237026 0.579210 0.712037 Si\n0.825197 0.819551 0.864211 O\n0.860901 0.641515 0.485753 O\n0.188292 0.494906 0.984981 O\n0.501090 0.312222 0.513071 O\n0.001090 0.812222 0.486929 O\n0.641515 0.139099 0.514247 O\n0.819551 0.174803 0.135789 O\n0.680449 0.325197 0.864211 O\n0.174803 0.180449 0.864211 O\n0.358485 0.860901 0.514247 O\n0.998910 0.187778 0.486929 O\n0.498910 0.687778 0.513071 O\n0.674803 0.680449 0.135789 O\n0.180449 0.825197 0.135789 O\n0.811708 0.505094 0.984981 O\n0.187778 0.001090 0.513071 O\n0.994906 0.311708 0.984981 O\n0.812222 0.998910 0.513071 O\n0.325197 0.319551 0.135789 O\n0.494906 0.811708 0.015019 O\n0.319551 0.674803 0.864211 O\n0.687778 0.501090 0.486929 O\n0.505094 0.188292 0.015019 O\n0.858485 0.360901 0.485753 O\n0.639099 0.858485 0.514247 O\n0.688292 0.994906 0.015019 O\n0.005094 0.688292 0.984981 O\n0.141515 0.639099 0.485753 O\n0.311708 0.005094 0.015019 O\n0.360901 0.141515 0.514247 O\n0.312222 0.498910 0.486929 O\n0.139099 0.358485 0.485753 O\n",
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{
"id": "mp-530546",
"created_at": "2022-09-04T14:42:51.913102Z",
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"structure_string": "Si28 O56\n1.0\n5.857648 -11.066513 0.000000\n5.857648 11.066513 0.000000\n0.000000 0.000000 12.664551\nSi O\n28 56\ndirect\n0.509273 0.227520 0.500000 Si\n0.772480 0.490727 0.500000 Si\n0.670729 0.062024 0.878786 Si\n0.937976 0.329271 0.121214 Si\n0.670729 0.062024 0.121214 Si\n0.937976 0.329271 0.878786 Si\n0.610209 0.887548 0.684581 Si\n0.112452 0.389791 0.315419 Si\n0.610209 0.887548 0.315419 Si\n0.112452 0.389791 0.684581 Si\n0.654287 0.080763 0.500000 Si\n0.919237 0.345713 0.500000 Si\n0.532463 0.204404 0.875012 Si\n0.795596 0.467537 0.124988 Si\n0.532463 0.204404 0.124988 Si\n0.795596 0.467537 0.875012 Si\n0.893907 0.675173 0.698990 Si\n0.324827 0.106093 0.301010 Si\n0.893907 0.675173 0.301010 Si\n0.324827 0.106093 0.698990 Si\n0.853243 0.883049 0.622786 Si\n0.116951 0.146757 0.377214 Si\n0.853243 0.883049 0.377214 Si\n0.116951 0.146757 0.622786 Si\n0.329119 0.670881 0.623050 Si\n0.329119 0.670881 0.376950 Si\n0.183069 0.816931 0.623374 Si\n0.183069 0.816931 0.376626 Si\n0.045023 0.728094 0.683068 O\n0.271906 0.954977 0.316932 O\n0.045023 0.728094 0.316932 O\n0.271906 0.954977 0.683068 O\n0.964173 0.035827 0.642542 O\n0.964173 0.035827 0.357458 O\n0.878586 0.795900 0.700177 O\n0.204100 0.121414 0.299823 O\n0.878586 0.795900 0.299823 O\n0.204100 0.121414 0.700177 O\n0.616100 0.993080 0.605349 O\n0.006920 0.383900 0.394651 O\n0.616100 0.993080 0.394651 O\n0.006920 0.383900 0.605349 O\n0.643246 0.356754 0.850936 O\n0.643246 0.356754 0.149064 O\n0.497461 0.183624 0.000000 O\n0.816376 0.502539 0.000000 O\n0.713253 0.855364 0.648442 O\n0.144636 0.286747 0.351558 O\n0.713253 0.855364 0.351558 O\n0.144636 0.286747 0.648442 O\n0.640561 0.943168 0.804338 O\n0.056832 0.359439 0.195662 O\n0.640561 0.943168 0.195662 O\n0.056832 0.359439 0.804338 O\n0.467108 0.754892 0.682693 O\n0.245108 0.532892 0.317307 O\n0.467108 0.754892 0.317307 O\n0.245108 0.532892 0.682693 O\n0.586190 0.117220 0.839310 O\n0.882780 0.413810 0.160690 O\n0.586190 0.117220 0.160690 O\n0.882780 0.413810 0.839310 O\n0.857320 0.845098 0.500000 O\n0.154902 0.142680 0.500000 O\n0.842427 0.598641 0.810558 O\n0.401359 0.157573 0.189442 O\n0.842427 0.598641 0.189442 O\n0.401359 0.157573 0.810558 O\n0.618842 0.381158 0.500000 O\n0.633044 0.010256 0.000000 O\n0.989744 0.366956 0.000000 O\n0.422341 0.193756 0.395403 O\n0.806244 0.577659 0.604597 O\n0.422341 0.193756 0.604597 O\n0.806244 0.577659 0.395403 O\n0.255963 0.744037 0.628588 O\n0.255963 0.744037 0.371412 O\n0.809015 0.190985 0.500000 O\n0.574445 0.146424 0.500000 O\n0.853576 0.425555 0.500000 O\n0.824145 0.175855 0.871214 O\n0.824145 0.175855 0.128786 O\n0.350450 0.649550 0.500000 O\n0.160562 0.839438 0.500000 O\n",
"nsites": 84,
"nelements": 2,
"elements": [
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],
"chemical_system": "O-Si",
"density": 1.701430731842518,
"density_atomic": 0.05115939786642938,
"volume": 1641.9270652737785,
"volume_molar": 11.771328458014764,
"formula_full": "Si28 O56",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -702.3558405699999,
"energy_per_atom": -8.361379054404761,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -663.88384057,
"band_gap": 5.726100000000001,
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"is_magnetic": false,
"total_magnetization": 0.0030148,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.367000Z",
"spacegroup": 38
},
{
"id": "mp-600016",
"created_at": "2022-09-04T14:45:35.223467Z",
"structure_string": "Si8 O16\n1.0\n-4.940440 4.940440 5.092495\n4.940440 -4.940440 5.092495\n4.940440 4.940440 -5.092495\nSi O\n8 16\ndirect\n0.591257 0.408743 0.500000 Si\n0.158743 0.158743 0.317485 Si\n0.841257 0.841257 0.682515 Si\n0.908743 0.091257 0.500000 Si\n0.158743 0.841257 0.000000 Si\n0.591257 0.091257 0.182515 Si\n0.908743 0.408743 0.817485 Si\n0.841257 0.158743 0.000000 Si\n0.601030 0.285360 0.315670 O\n0.035360 0.219691 0.184330 O\n0.035360 0.851030 0.815670 O\n0.148970 0.964640 0.184330 O\n0.780309 0.964640 0.815670 O\n0.969691 0.285360 0.684330 O\n0.714640 0.030309 0.315670 O\n0.714640 0.398970 0.684330 O\n0.671719 0.625000 0.546719 O\n0.375000 0.328281 0.453281 O\n0.875000 0.921719 0.546719 O\n0.078281 0.125000 0.453281 O\n0.078281 0.625000 0.953281 O\n0.375000 0.921719 0.046719 O\n0.875000 0.328281 0.953281 O\n0.671719 0.125000 0.046719 O\n",
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"elements": [
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],
"chemical_system": "O-Si",
"density": 1.605381408202351,
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"volume": 497.18940024868414,
"volume_molar": 12.475602302823146,
"formula_full": "Si8 O16",
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"formation_energy": null,
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"updated_at": "2021-11-28T01:37:07.575000Z",
"spacegroup": 141
}
]
}