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{
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{
"id": "mp-1020609",
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"structure_string": "Zn8 Si4 O16\n1.0\n4.849697 0.000000 0.000000\n0.000000 6.099106 0.000000\n0.000000 0.000000 10.437847\nZn Si O\n8 4 16\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.485002 0.750000 0.779961 Zn\n0.014998 0.750000 0.279961 Zn\n0.514998 0.250000 0.220039 Zn\n0.985002 0.250000 0.720039 Zn\n0.926001 0.750000 0.596060 Si\n0.573999 0.750000 0.096060 Si\n0.073999 0.250000 0.403940 Si\n0.426001 0.250000 0.903940 Si\n0.263886 0.750000 0.593675 O\n0.236114 0.750000 0.093675 O\n0.736114 0.250000 0.406325 O\n0.763886 0.250000 0.906325 O\n0.716133 0.750000 0.948985 O\n0.783867 0.750000 0.448985 O\n0.283867 0.250000 0.051015 O\n0.216133 0.250000 0.551015 O\n0.779833 0.966264 0.664394 O\n0.720167 0.533736 0.164394 O\n0.220167 0.466264 0.335606 O\n0.279833 0.033736 0.835606 O\n0.220167 0.033736 0.335606 O\n0.279833 0.466264 0.835606 O\n0.779833 0.533736 0.664394 O\n0.720167 0.966264 0.164394 O\n",
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{
"id": "mp-1020717",
"created_at": "2022-09-04T14:46:36.114374Z",
"structure_string": "Zn8 Si4 O16\n1.0\n-2.908899 4.260562 5.819938\n2.908899 -4.260562 5.819938\n2.908899 4.260562 -5.819938\nZn Si O\n8 4 16\ndirect\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.781729 0.750000 0.031729 Zn\n0.218271 0.250000 0.968271 Zn\n0.375472 0.375472 0.500000 Zn\n0.624528 0.124528 0.000000 Zn\n0.375472 0.875472 0.000000 Zn\n0.624528 0.624528 0.500000 Zn\n0.003720 0.620750 0.382970 Si\n0.996280 0.379250 0.617030 Si\n0.737780 0.120750 0.617030 Si\n0.262220 0.879250 0.382970 Si\n0.537613 0.750000 0.787613 O\n0.462387 0.250000 0.212387 O\n0.036239 0.750000 0.286239 O\n0.963761 0.250000 0.713761 O\n0.244208 0.987333 0.256875 O\n0.755792 0.012667 0.743125 O\n0.230459 0.487333 0.743125 O\n0.769541 0.512667 0.256875 O\n0.631562 0.358572 0.744097 O\n0.368438 0.112534 0.727010 O\n0.114475 0.858572 0.727010 O\n0.885525 0.612534 0.744097 O\n0.368438 0.641428 0.255903 O\n0.631562 0.887466 0.272990 O\n0.885525 0.141428 0.272990 O\n0.114475 0.387466 0.255903 O\n",
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"elements": [
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],
"chemical_system": "O-Si-Zn",
"density": 5.131536461944891,
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"volume": 288.51864332097443,
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"formula_full": "Zn8 Si4 O16",
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"updated_at": "2021-11-28T01:37:37.927000Z",
"spacegroup": 74
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{
"id": "mp-1203942",
"created_at": "2022-09-04T14:39:28.521095Z",
"structure_string": "Zn8 Si4 H8 O20\n1.0\n0.000000 0.000000 5.198596\n8.382963 0.000000 0.000000\n0.000000 10.731939 0.000000\nZn Si H O\n8 4 8 20\ndirect\n0.498730 0.738577 0.353398 Zn\n0.498730 0.261423 0.646602 Zn\n0.998730 0.761423 0.853398 Zn\n0.998730 0.238577 0.146602 Zn\n0.990552 0.831011 0.173143 Zn\n0.990552 0.168989 0.826857 Zn\n0.490552 0.668989 0.673143 Zn\n0.490552 0.331011 0.326857 Zn\n0.004514 0.530793 0.353828 Si\n0.004514 0.469207 0.646172 Si\n0.504514 0.969207 0.853828 Si\n0.504514 0.030793 0.146172 Si\n0.669212 0.873328 0.537230 H\n0.669212 0.126672 0.462770 H\n0.169212 0.626672 0.037230 H\n0.169212 0.373328 0.962770 H\n0.080933 0.954188 0.437808 H\n0.080933 0.045812 0.562192 H\n0.580933 0.545812 0.937808 H\n0.580933 0.454188 0.062192 H\n0.129540 0.704419 0.315116 O\n0.129540 0.295581 0.684884 O\n0.629540 0.795581 0.815116 O\n0.629540 0.204419 0.184884 O\n0.636755 0.885502 0.226590 O\n0.636755 0.114498 0.773410 O\n0.136755 0.614498 0.726590 O\n0.136755 0.385502 0.273410 O\n0.692197 0.533291 0.332617 O\n0.692197 0.466709 0.667383 O\n0.192197 0.966709 0.832617 O\n0.192197 0.033291 0.167383 O\n0.517850 0.804850 0.527273 O\n0.517850 0.195150 0.472727 O\n0.017850 0.695150 0.027273 O\n0.017850 0.304850 0.972727 O\n0.086948 0.500000 0.500000 O\n0.586948 0.000000 0.000000 O\n0.965187 0.000000 0.500000 O\n0.465187 0.500000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "H-O-Si-Zn",
"density": 3.4214768396421538,
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"formula_full": "Zn8 Si4 H8 O20",
"formula_reduced": "Zn2SiH2O5",
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"energy": -240.82851275,
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"updated_at": "2021-11-28T01:34:32.806000Z",
"spacegroup": 34
},
{
"id": "mp-1202472",
"created_at": "2022-09-04T14:46:31.339714Z",
"structure_string": "Zn8 Si4 H4 O20\n1.0\n0.000000 0.000000 5.176765\n8.460977 0.000000 0.000000\n0.000000 10.811912 0.000000\nZn Si H O\n8 4 4 20\ndirect\n0.496024 0.737343 0.355131 Zn\n0.496024 0.262657 0.644869 Zn\n0.996024 0.762657 0.855131 Zn\n0.996024 0.237343 0.144869 Zn\n0.993150 0.827563 0.175122 Zn\n0.993150 0.172437 0.824878 Zn\n0.493150 0.672437 0.675122 Zn\n0.493150 0.327563 0.324878 Zn\n0.003895 0.525688 0.354963 Si\n0.003895 0.474312 0.645037 Si\n0.503895 0.974312 0.854963 Si\n0.503895 0.025688 0.145037 Si\n0.671361 0.884813 0.534802 H\n0.671361 0.115187 0.465198 H\n0.171361 0.615187 0.034802 H\n0.171361 0.384813 0.965198 H\n0.131787 0.695179 0.312044 O\n0.131787 0.304821 0.687956 O\n0.631787 0.804821 0.812044 O\n0.631787 0.195179 0.187956 O\n0.632770 0.877695 0.222642 O\n0.632770 0.122305 0.777358 O\n0.132770 0.622305 0.722642 O\n0.132770 0.377695 0.277358 O\n0.689956 0.530536 0.335559 O\n0.689956 0.469464 0.664441 O\n0.189956 0.969464 0.835559 O\n0.189956 0.030536 0.164441 O\n0.540475 0.801419 0.526289 O\n0.540475 0.198581 0.473711 O\n0.040475 0.698581 0.026289 O\n0.040475 0.301419 0.973711 O\n0.091778 0.500000 0.500000 O\n0.591778 0.000000 0.000000 O\n0.003287 0.000000 0.500000 O\n0.503287 0.500000 0.000000 O\n",
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"elements": [
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],
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"density": 3.3649076403576257,
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"formula_full": "Zn8 Si4 H4 O20",
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"spacegroup": 34
},
{
"id": "mp-1041877",
"created_at": "2022-09-04T14:43:20.468918Z",
"structure_string": "Zn8 Si16 W8 O48\n1.0\n5.390879 0.000000 0.000000\n0.000000 9.482997 0.000000\n0.000000 0.000000 19.091179\nZn Si W O\n8 16 8 48\ndirect\n0.615028 0.144603 0.372631 Zn\n0.384972 0.855397 0.627369 Zn\n0.615028 0.644603 0.127369 Zn\n0.115028 0.855397 0.127369 Zn\n0.884972 0.144603 0.872631 Zn\n0.384972 0.355397 0.872631 Zn\n0.115028 0.355397 0.372631 Zn\n0.884972 0.644603 0.627369 Zn\n0.567913 0.671204 0.770007 Si\n0.733854 0.837400 0.481504 Si\n0.766146 0.837400 0.981504 Si\n0.932087 0.171204 0.229993 Si\n0.067913 0.328796 0.729993 Si\n0.432087 0.828796 0.270007 Si\n0.233854 0.662600 0.481504 Si\n0.733854 0.337400 0.018496 Si\n0.766146 0.337400 0.518496 Si\n0.932087 0.671204 0.270007 Si\n0.432087 0.328796 0.229993 Si\n0.567913 0.171204 0.729993 Si\n0.266146 0.162600 0.518496 Si\n0.067913 0.828796 0.770007 Si\n0.266146 0.662600 0.981504 Si\n0.233854 0.162600 0.018496 Si\n0.369144 0.970845 0.875466 W\n0.630856 0.029155 0.124534 W\n0.869144 0.029155 0.624534 W\n0.130856 0.970845 0.375466 W\n0.369144 0.470845 0.624534 W\n0.630856 0.529155 0.375466 W\n0.869144 0.529155 0.875466 W\n0.130856 0.470845 0.124534 W\n0.954278 0.516754 0.305949 O\n0.285283 0.018204 0.062693 O\n0.045722 0.483246 0.694051 O\n0.729359 0.344757 0.932058 O\n0.229359 0.155243 0.932058 O\n0.961554 0.228341 0.041121 O\n0.922316 0.691911 0.186280 O\n0.077684 0.808089 0.686280 O\n0.729359 0.844757 0.567942 O\n0.922316 0.191911 0.313720 O\n0.454278 0.483246 0.194051 O\n0.770641 0.344757 0.432058 O\n0.714717 0.981796 0.937307 O\n0.422316 0.808089 0.186280 O\n0.545722 0.016754 0.694051 O\n0.285283 0.518204 0.437307 O\n0.454278 0.983246 0.305949 O\n0.153358 0.776378 0.303724 O\n0.346642 0.776378 0.803724 O\n0.538446 0.728341 0.958879 O\n0.770641 0.844757 0.067942 O\n0.577684 0.691911 0.686280 O\n0.785283 0.481796 0.062693 O\n0.153358 0.276378 0.196276 O\n0.270641 0.155243 0.432058 O\n0.577684 0.191911 0.813720 O\n0.714717 0.481796 0.562693 O\n0.229359 0.655243 0.567942 O\n0.214717 0.518204 0.937307 O\n0.653358 0.723622 0.303724 O\n0.045722 0.983246 0.805949 O\n0.846642 0.723622 0.803724 O\n0.846642 0.223622 0.696276 O\n0.785283 0.981796 0.437307 O\n0.270641 0.655243 0.067942 O\n0.214717 0.018204 0.562693 O\n0.346642 0.276378 0.696276 O\n0.038446 0.771659 0.958879 O\n0.461554 0.771659 0.458879 O\n0.653358 0.223622 0.196276 O\n0.461554 0.271659 0.041121 O\n0.538446 0.228341 0.541121 O\n0.038446 0.271659 0.541121 O\n0.422316 0.308089 0.313720 O\n0.545722 0.516754 0.805949 O\n0.961554 0.728341 0.458879 O\n0.077684 0.308089 0.813720 O\n0.954278 0.016754 0.194051 O\n",
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"elements": [
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],
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"density": 5.463818312151665,
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"formula_full": "Zn8 Si16 W8 O48",
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},
{
"id": "mp-1041482",
"created_at": "2022-09-04T14:39:30.798204Z",
"structure_string": "Zn8 Si16 Sn8 O48\n1.0\n5.447991 0.000000 0.000000\n0.000000 9.375474 0.000000\n0.000000 0.000000 19.414786\nZn Si Sn O\n8 16 8 48\ndirect\n0.617419 0.142457 0.374183 Zn\n0.382581 0.857543 0.625817 Zn\n0.617419 0.642457 0.125817 Zn\n0.117419 0.857543 0.125817 Zn\n0.882581 0.142457 0.874183 Zn\n0.382581 0.357543 0.874183 Zn\n0.117419 0.357543 0.374183 Zn\n0.882581 0.642457 0.625817 Zn\n0.533630 0.661694 0.764947 Si\n0.692291 0.837068 0.482698 Si\n0.807709 0.837068 0.982698 Si\n0.966370 0.161694 0.235053 Si\n0.033630 0.338306 0.735053 Si\n0.466370 0.838306 0.264947 Si\n0.192291 0.662932 0.482698 Si\n0.692291 0.337068 0.017302 Si\n0.807709 0.337068 0.517302 Si\n0.966370 0.661694 0.264947 Si\n0.466370 0.338306 0.235053 Si\n0.533630 0.161694 0.735053 Si\n0.307709 0.162932 0.517302 Si\n0.033630 0.838306 0.764947 Si\n0.307709 0.662932 0.982698 Si\n0.192291 0.162932 0.017302 Si\n0.380232 0.973974 0.880359 Sn\n0.619768 0.026026 0.119641 Sn\n0.880232 0.026026 0.619641 Sn\n0.119768 0.973974 0.380359 Sn\n0.380232 0.473974 0.619641 Sn\n0.619768 0.526026 0.380359 Sn\n0.880232 0.526026 0.880359 Sn\n0.119768 0.473974 0.119641 Sn\n0.954016 0.507943 0.303522 O\n0.229402 0.008429 0.052807 O\n0.045984 0.492057 0.696478 O\n0.704728 0.331490 0.931910 O\n0.204728 0.168510 0.931910 O\n0.929805 0.235987 0.042850 O\n0.953004 0.661236 0.179561 O\n0.046996 0.838764 0.679561 O\n0.704728 0.831490 0.568090 O\n0.953004 0.161236 0.320439 O\n0.454016 0.492057 0.196478 O\n0.795272 0.331490 0.431910 O\n0.770598 0.991571 0.947193 O\n0.453004 0.838764 0.179561 O\n0.545984 0.007943 0.696478 O\n0.229402 0.508429 0.447193 O\n0.454016 0.992057 0.303522 O\n0.219835 0.745608 0.289306 O\n0.280165 0.745608 0.789306 O\n0.570195 0.735987 0.957150 O\n0.795272 0.831490 0.068090 O\n0.546996 0.661236 0.679561 O\n0.729402 0.491571 0.052807 O\n0.219835 0.245608 0.210694 O\n0.295272 0.168510 0.431910 O\n0.546996 0.161236 0.820439 O\n0.770598 0.491571 0.552807 O\n0.204728 0.668510 0.568090 O\n0.270598 0.508429 0.947193 O\n0.719835 0.754392 0.289306 O\n0.045984 0.992057 0.803522 O\n0.780165 0.754392 0.789306 O\n0.780165 0.254392 0.710694 O\n0.729402 0.991571 0.447193 O\n0.295272 0.668510 0.068090 O\n0.270598 0.008429 0.552807 O\n0.280165 0.245608 0.710694 O\n0.070195 0.764013 0.957150 O\n0.429805 0.764013 0.457150 O\n0.719835 0.254392 0.210694 O\n0.429805 0.264013 0.042850 O\n0.570195 0.235987 0.542850 O\n0.070195 0.264013 0.542850 O\n0.453004 0.338764 0.320439 O\n0.545984 0.507943 0.803522 O\n0.929805 0.735987 0.457150 O\n0.046996 0.338764 0.820439 O\n0.954016 0.007943 0.196478 O\n",
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},
{
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"energy_uncorrected": -300.27593876,
"band_gap": 1.1829,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069226,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.530000Z",
"spacegroup": 8
}
]
}