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{
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{
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"structure_string": "Si4 O8\n1.0\n-2.124666 2.332455 7.757171\n2.124666 -2.332455 7.757171\n2.124666 2.332455 -7.757171\nSi O\n4 8\ndirect\n0.187006 0.437006 0.750000 Si\n0.440067 0.690067 0.750000 Si\n0.059933 0.809933 0.250000 Si\n0.312994 0.062994 0.250000 Si\n0.287782 0.608271 0.155058 O\n0.212218 0.367276 0.320490 O\n0.546786 0.891729 0.179510 O\n0.071472 0.750000 0.821472 O\n0.750000 0.592787 0.842787 O\n0.250000 0.907213 0.657213 O\n0.428528 0.250000 0.678528 O\n0.953214 0.132724 0.344942 O\n",
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{
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"spacegroup": 14
},
{
"id": "mp-662706",
"created_at": "2022-09-04T14:46:30.786292Z",
"structure_string": "Si28 O56\n1.0\n4.267646 15.222065 0.000000\n-4.267646 15.222065 0.000000\n0.000000 3.430408 12.124921\nSi O\n28 56\ndirect\n0.024157 0.394625 0.237389 Si\n0.481674 0.110423 0.526187 Si\n0.373918 0.008966 0.874265 Si\n0.135011 0.762079 0.927826 Si\n0.889577 0.518326 0.473813 Si\n0.975843 0.605375 0.762611 Si\n0.826141 0.456081 0.107768 Si\n0.359799 0.733784 0.840578 Si\n0.733784 0.359799 0.840578 Si\n0.991034 0.626082 0.125735 Si\n0.762079 0.135011 0.927826 Si\n0.605375 0.975843 0.762611 Si\n0.394625 0.024157 0.237389 Si\n0.953108 0.322479 0.689029 Si\n0.626082 0.991034 0.125735 Si\n0.008966 0.373918 0.874265 Si\n0.237921 0.864989 0.072174 Si\n0.266216 0.640201 0.159422 Si\n0.110423 0.481674 0.526187 Si\n0.456081 0.826141 0.107768 Si\n0.640201 0.266216 0.159422 Si\n0.677521 0.046892 0.310971 Si\n0.046892 0.677521 0.310971 Si\n0.322479 0.953108 0.689029 Si\n0.543919 0.173859 0.892232 Si\n0.518326 0.889577 0.473813 Si\n0.173859 0.543919 0.892232 Si\n0.864989 0.237921 0.072174 Si\n0.658729 0.221154 0.044154 O\n0.236839 0.767870 0.155233 O\n0.876078 0.465277 0.979753 O\n0.220243 0.220243 0.216211 O\n0.366144 0.366144 0.864616 O\n0.232130 0.763161 0.844767 O\n0.534723 0.123922 0.020247 O\n0.679297 0.151150 0.262150 O\n0.614845 0.053692 0.220242 O\n0.221154 0.658729 0.044154 O\n0.447007 0.873070 0.579149 O\n0.460748 0.030587 0.826242 O\n0.598281 0.067805 0.809688 O\n0.583022 0.025373 0.631255 O\n0.709588 0.709588 0.445527 O\n0.861112 0.321940 0.129302 O\n0.140697 0.140697 0.656536 O\n0.859303 0.859303 0.343464 O\n0.123922 0.534723 0.020247 O\n0.848850 0.320703 0.737850 O\n0.947759 0.947759 0.953860 O\n0.320703 0.848850 0.737850 O\n0.401719 0.932195 0.190312 O\n0.539252 0.969413 0.173758 O\n0.974627 0.416978 0.368745 O\n0.767870 0.236839 0.155233 O\n0.183680 0.183680 0.913410 O\n0.778846 0.341271 0.955846 O\n0.052241 0.052241 0.046140 O\n0.290412 0.290412 0.554473 O\n0.025373 0.583022 0.631255 O\n0.341271 0.778846 0.955846 O\n0.779757 0.779757 0.783789 O\n0.030587 0.460748 0.826242 O\n0.000000 0.500000 0.500000 O\n0.067805 0.598281 0.809688 O\n0.633856 0.633856 0.135384 O\n0.416978 0.974627 0.368745 O\n0.321940 0.861112 0.129302 O\n0.138888 0.678060 0.870698 O\n0.544492 0.544492 0.821745 O\n0.816320 0.816320 0.086590 O\n0.465277 0.876078 0.979753 O\n0.126930 0.552993 0.420851 O\n0.946308 0.385155 0.779758 O\n0.151150 0.679297 0.262150 O\n0.552993 0.126930 0.420851 O\n0.969413 0.539252 0.173758 O\n0.455508 0.455508 0.178255 O\n0.873070 0.447007 0.579149 O\n0.053692 0.614845 0.220242 O\n0.932195 0.401719 0.190312 O\n0.763161 0.232130 0.844767 O\n0.678060 0.138888 0.870698 O\n0.500000 0.000000 0.500000 O\n0.385155 0.946308 0.779758 O\n",
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"elements": [
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"density": 1.773361442931937,
"density_atomic": 0.05332224340493315,
"volume": 1575.327567561208,
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"formula_full": "Si28 O56",
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"spacegroup": 12
},
{
"id": "mp-683947",
"created_at": "2022-09-04T14:46:55.991248Z",
"structure_string": "Si8 O16\n1.0\n2.830772 0.000000 0.000000\n1.302222 11.367616 0.000000\n1.370107 0.013341 11.527495\nSi O\n8 16\ndirect\n0.359677 0.422065 0.852275 Si\n0.735824 0.304112 0.194004 Si\n0.303181 0.848579 0.574928 Si\n0.640323 0.577935 0.147725 Si\n0.448928 0.804479 0.305278 Si\n0.551072 0.195521 0.694722 Si\n0.264176 0.695888 0.805996 Si\n0.696819 0.151421 0.425072 Si\n0.832800 0.403222 0.925344 O\n0.226642 0.075361 0.407833 O\n0.773358 0.924639 0.592167 O\n0.451759 0.328868 0.745857 O\n0.285236 0.262150 0.131911 O\n0.599395 0.210220 0.550650 O\n0.714764 0.737850 0.868089 O\n0.311819 0.742062 0.668897 O\n0.167200 0.596778 0.074656 O\n0.939269 0.868011 0.264725 O\n0.548241 0.671132 0.254143 O\n0.324410 0.554428 0.799347 O\n0.688181 0.257938 0.331103 O\n0.400605 0.789780 0.449350 O\n0.675590 0.445572 0.200653 O\n0.060731 0.131989 0.735275 O\n",
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{
"id": "mp-600072",
"created_at": "2022-09-04T14:46:54.097160Z",
"structure_string": "Si48 O96\n1.0\n18.581735 0.000000 0.000000\n0.000000 18.581735 0.000000\n0.000000 0.000000 9.391740\nSi O\n48 96\ndirect\n0.304706 0.315746 0.337261 Si\n0.815746 0.195294 0.337261 Si\n0.184254 0.804706 0.337261 Si\n0.195294 0.815746 0.662739 Si\n0.804706 0.184254 0.662739 Si\n0.695294 0.684254 0.337261 Si\n0.315746 0.304706 0.662739 Si\n0.684254 0.695294 0.662739 Si\n0.195294 0.184254 0.662739 Si\n0.684254 0.304706 0.662739 Si\n0.315746 0.695294 0.662739 Si\n0.304706 0.684254 0.337261 Si\n0.695294 0.315746 0.337261 Si\n0.804706 0.815746 0.662739 Si\n0.184254 0.195294 0.337261 Si\n0.815746 0.804706 0.337261 Si\n0.415762 0.203279 0.839452 Si\n0.703279 0.084238 0.839452 Si\n0.296721 0.915762 0.839452 Si\n0.084238 0.703279 0.160548 Si\n0.915762 0.296721 0.160548 Si\n0.584238 0.796721 0.839452 Si\n0.203279 0.415762 0.160548 Si\n0.796721 0.584238 0.160548 Si\n0.084238 0.296721 0.160548 Si\n0.796721 0.415762 0.160548 Si\n0.203279 0.584238 0.160548 Si\n0.415762 0.796721 0.839452 Si\n0.584238 0.203279 0.839452 Si\n0.915762 0.703279 0.160548 Si\n0.296721 0.084238 0.839452 Si\n0.703279 0.915762 0.839452 Si\n0.584106 0.314600 0.087283 Si\n0.814600 0.915894 0.087283 Si\n0.185400 0.084106 0.087283 Si\n0.915894 0.814600 0.912717 Si\n0.084106 0.185400 0.912717 Si\n0.415894 0.685400 0.087283 Si\n0.314600 0.584106 0.912717 Si\n0.685400 0.415894 0.912717 Si\n0.915894 0.185400 0.912717 Si\n0.685400 0.584106 0.912717 Si\n0.314600 0.415894 0.912717 Si\n0.584106 0.685400 0.087283 Si\n0.415894 0.314600 0.087283 Si\n0.084106 0.814600 0.912717 Si\n0.185400 0.915894 0.087283 Si\n0.814600 0.084106 0.087283 Si\n0.382326 0.382326 0.000000 O\n0.882326 0.117674 0.000000 O\n0.117674 0.882326 0.000000 O\n0.617674 0.617674 0.000000 O\n0.117674 0.117674 0.000000 O\n0.617674 0.382326 0.000000 O\n0.382326 0.617674 0.000000 O\n0.882326 0.882326 0.000000 O\n0.500000 0.330846 0.116980 O\n0.830846 0.000000 0.116980 O\n0.169154 0.000000 0.116980 O\n0.000000 0.830846 0.883020 O\n0.000000 0.169154 0.883020 O\n0.500000 0.669154 0.116980 O\n0.330846 0.500000 0.883020 O\n0.669154 0.500000 0.883020 O\n0.627065 0.127065 0.838670 O\n0.627065 0.872935 0.838670 O\n0.372935 0.127065 0.838670 O\n0.872935 0.627065 0.161330 O\n0.127065 0.372935 0.161330 O\n0.372935 0.872935 0.838670 O\n0.127065 0.627065 0.161330 O\n0.872935 0.372935 0.161330 O\n0.593591 0.240350 0.996171 O\n0.740350 0.906409 0.996171 O\n0.259650 0.093591 0.996171 O\n0.906409 0.740350 0.003829 O\n0.093591 0.259650 0.003829 O\n0.406409 0.759650 0.996171 O\n0.240350 0.593591 0.003829 O\n0.759650 0.406409 0.003829 O\n0.906409 0.259650 0.003829 O\n0.759650 0.593591 0.003829 O\n0.240350 0.406409 0.003829 O\n0.593591 0.759650 0.996171 O\n0.406409 0.240350 0.996171 O\n0.093591 0.740350 0.003829 O\n0.259650 0.906409 0.996171 O\n0.740350 0.093591 0.996171 O\n0.500000 0.187849 0.805282 O\n0.687849 0.000000 0.805282 O\n0.312151 0.000000 0.805282 O\n0.000000 0.687849 0.194718 O\n0.000000 0.312151 0.194718 O\n0.500000 0.812151 0.805282 O\n0.187849 0.500000 0.194718 O\n0.812151 0.500000 0.194718 O\n0.169634 0.169634 0.500000 O\n0.669634 0.330366 0.500000 O\n0.330366 0.669634 0.500000 O\n0.830366 0.830366 0.500000 O\n0.330366 0.330366 0.500000 O\n0.830366 0.169634 0.500000 O\n0.169634 0.830366 0.500000 O\n0.669634 0.669634 0.500000 O\n0.115996 0.243224 0.283380 O\n0.743224 0.384004 0.283380 O\n0.256776 0.615996 0.283380 O\n0.384004 0.743224 0.716620 O\n0.615996 0.256776 0.716620 O\n0.884004 0.756776 0.283380 O\n0.243224 0.115996 0.716620 O\n0.756776 0.884004 0.716620 O\n0.384004 0.256776 0.716620 O\n0.756776 0.115996 0.716620 O\n0.243224 0.884004 0.716620 O\n0.115996 0.756776 0.283380 O\n0.884004 0.243224 0.283380 O\n0.615996 0.743224 0.716620 O\n0.256776 0.384004 0.283380 O\n0.743224 0.615996 0.283380 O\n0.194498 0.124432 0.239107 O\n0.624432 0.305502 0.239107 O\n0.375568 0.694498 0.239107 O\n0.305502 0.624432 0.760893 O\n0.694498 0.375568 0.760893 O\n0.805502 0.875568 0.239107 O\n0.124432 0.194498 0.760893 O\n0.875568 0.805502 0.760893 O\n0.305502 0.375568 0.760893 O\n0.875568 0.194498 0.760893 O\n0.124432 0.805502 0.760893 O\n0.194498 0.875568 0.239107 O\n0.805502 0.124432 0.239107 O\n0.694498 0.624432 0.760893 O\n0.375568 0.305502 0.239107 O\n0.624432 0.694498 0.239107 O\n0.258129 0.241871 0.328412 O\n0.741871 0.241871 0.328412 O\n0.258129 0.758129 0.328412 O\n0.241871 0.741871 0.671588 O\n0.758129 0.258129 0.671588 O\n0.741871 0.758129 0.328412 O\n0.241871 0.258129 0.671588 O\n0.758129 0.741871 0.671588 O\n",
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{
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"id": "mp-683953",
"created_at": "2022-09-04T14:47:05.634418Z",
"structure_string": "Si48 O96\n1.0\n-8.324448 8.324448 8.324448\n8.324448 -8.324448 8.324448\n8.324448 8.324448 -8.324448\nSi O\n48 96\ndirect\n0.628534 0.391202 0.540327 Si\n0.149125 0.540327 0.411794 Si\n0.762669 0.871466 0.411794 Si\n0.891202 0.128534 0.040327 Si\n0.411794 0.762669 0.871466 Si\n0.911794 0.371466 0.262669 Si\n0.459673 0.588206 0.850875 Si\n0.088206 0.959673 0.350875 Si\n0.108798 0.737331 0.149125 Si\n0.588206 0.850875 0.459673 Si\n0.088206 0.628534 0.737331 Si\n0.959673 0.108798 0.871466 Si\n0.350875 0.762669 0.391202 Si\n0.371466 0.608798 0.459673 Si\n0.237331 0.128534 0.588206 Si\n0.871466 0.959673 0.108798 Si\n0.608798 0.459673 0.371466 Si\n0.108798 0.871466 0.959673 Si\n0.762669 0.391202 0.350875 Si\n0.149125 0.108798 0.737331 Si\n0.850875 0.891202 0.262669 Si\n0.850875 0.459673 0.588206 Si\n0.128534 0.588206 0.237331 Si\n0.262669 0.850875 0.891202 Si\n0.237331 0.608798 0.649125 Si\n0.628534 0.737331 0.088206 Si\n0.540327 0.411794 0.149125 Si\n0.040327 0.649125 0.911794 Si\n0.737331 0.088206 0.628534 Si\n0.371466 0.262669 0.911794 Si\n0.411794 0.149125 0.540327 Si\n0.737331 0.149125 0.108798 Si\n0.891202 0.262669 0.850875 Si\n0.128534 0.040327 0.891202 Si\n0.350875 0.088206 0.959673 Si\n0.391202 0.540327 0.628534 Si\n0.649125 0.237331 0.608798 Si\n0.871466 0.411794 0.762669 Si\n0.391202 0.350875 0.762669 Si\n0.911794 0.040327 0.649125 Si\n0.588206 0.237331 0.128534 Si\n0.040327 0.891202 0.128534 Si\n0.540327 0.628534 0.391202 Si\n0.959673 0.350875 0.088206 Si\n0.459673 0.371466 0.608798 Si\n0.649125 0.911794 0.040327 Si\n0.608798 0.649125 0.237331 Si\n0.262669 0.911794 0.371466 Si\n0.512221 0.154467 0.500953 O\n0.716067 0.866554 0.209492 O\n0.150486 0.866554 0.157062 O\n0.487779 0.845533 0.499047 O\n0.133446 0.790508 0.283932 O\n0.866554 0.209492 0.716067 O\n0.842938 0.493425 0.709492 O\n0.999047 0.345533 0.987779 O\n0.012221 0.511268 0.357754 O\n0.709492 0.842938 0.493425 O\n0.346486 0.500953 0.488732 O\n0.633446 0.783933 0.290508 O\n0.654467 0.142246 0.653514 O\n0.366554 0.216067 0.709492 O\n0.633446 0.349514 0.342938 O\n0.000953 0.846486 0.988732 O\n0.133446 0.842938 0.849514 O\n0.154467 0.153514 0.642246 O\n0.849514 0.133446 0.842938 O\n0.345533 0.987779 0.999047 O\n0.511268 0.653514 0.499047 O\n0.653514 0.499047 0.511268 O\n0.642246 0.154467 0.153514 O\n0.988732 0.487779 0.142246 O\n0.342938 0.633446 0.349514 O\n0.846486 0.988732 0.000953 O\n0.511268 0.357754 0.012221 O\n0.654467 0.012221 0.000953 O\n0.500953 0.488732 0.346486 O\n0.783932 0.993425 0.150486 O\n0.650486 0.657062 0.366554 O\n0.790508 0.006575 0.657062 O\n0.142246 0.988732 0.487779 O\n0.153514 0.011268 0.999047 O\n0.999047 0.153514 0.011268 O\n0.006575 0.849514 0.216067 O\n0.283932 0.650486 0.493425 O\n0.993425 0.150486 0.783933 O\n0.357754 0.012221 0.511268 O\n0.342938 0.209492 0.993425 O\n0.349514 0.342938 0.633446 O\n0.642246 0.987779 0.488732 O\n0.845533 0.846486 0.357754 O\n0.209492 0.993425 0.342938 O\n0.349514 0.506575 0.716067 O\n0.506575 0.290508 0.157062 O\n0.290508 0.157062 0.506575 O\n0.153514 0.642246 0.154467 O\n0.142246 0.653514 0.654467 O\n0.216067 0.709492 0.366554 O\n0.000953 0.654467 0.012221 O\n0.783932 0.290508 0.633446 O\n0.357754 0.845533 0.846486 O\n0.006575 0.657062 0.790508 O\n0.657062 0.790508 0.006575 O\n0.987779 0.488732 0.642246 O\n0.650486 0.493425 0.283932 O\n0.657062 0.366554 0.650486 O\n0.499047 0.487779 0.845533 O\n0.283932 0.133446 0.790508 O\n0.011268 0.512221 0.857754 O\n0.512221 0.857754 0.011268 O\n0.849514 0.216067 0.006575 O\n0.157062 0.506575 0.290508 O\n0.842938 0.849514 0.133446 O\n0.493425 0.283932 0.650486 O\n0.987779 0.999047 0.345533 O\n0.290508 0.633446 0.783932 O\n0.499047 0.511268 0.653514 O\n0.488732 0.642246 0.987779 O\n0.157062 0.150486 0.866554 O\n0.345533 0.857754 0.346486 O\n0.857754 0.346486 0.345533 O\n0.346486 0.345533 0.857754 O\n0.011268 0.999047 0.153514 O\n0.790508 0.283932 0.133446 O\n0.216067 0.006575 0.849514 O\n0.866554 0.157062 0.150486 O\n0.488732 0.346486 0.500953 O\n0.012221 0.000953 0.654467 O\n0.846486 0.357754 0.845533 O\n0.366554 0.650486 0.657062 O\n0.709492 0.366554 0.216067 O\n0.506575 0.716067 0.349514 O\n0.857754 0.011268 0.512221 O\n0.653514 0.654467 0.142246 O\n0.493425 0.709492 0.842938 O\n0.988732 0.000953 0.846486 O\n0.487779 0.142246 0.988732 O\n0.716067 0.349514 0.506575 O\n0.150486 0.783932 0.993425 O\n0.993425 0.342938 0.209492 O\n0.209492 0.716067 0.866554 O\n0.154467 0.500953 0.512221 O\n0.500953 0.512221 0.154467 O\n0.845533 0.499047 0.487779 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.075510883727411,
"density_atomic": 0.06240741106264626,
"volume": 2307.418262479257,
"volume_molar": 9.64972053391994,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1079.72390185,
"energy_per_atom": -7.4980826517361105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1013.77190185,
"band_gap": 1.4904000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.198000Z",
"spacegroup": 230
}
]
}