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{
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"results": [
{
"id": "mp-556994",
"created_at": "2022-09-04T14:47:31.906995Z",
"structure_string": "Si4 O8\n1.0\n5.180836 0.000000 0.000000\n0.517480 5.303394 0.000000\n1.831961 1.954870 6.483288\nSi O\n4 8\ndirect\n0.391759 0.722603 0.591725 Si\n0.431224 0.629024 0.051739 Si\n0.188218 0.283235 0.438641 Si\n0.859936 0.687593 0.248295 Si\n0.449563 0.628652 0.819303 O\n0.185539 0.976933 0.573503 O\n0.262787 0.473332 0.561977 O\n0.711321 0.735089 0.060823 O\n0.670901 0.821511 0.418216 O\n0.164864 0.801873 0.137426 O\n0.897611 0.378623 0.383991 O\n0.400726 0.329994 0.211681 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
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"volume": 178.134915467713,
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"formula_full": "Si4 O8",
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"spacegroup": 1
},
{
"id": "mp-556262",
"created_at": "2022-09-04T14:47:07.332983Z",
"structure_string": "Si16 O32\n1.0\n7.487635 0.000000 0.000000\n-1.242115 11.493730 0.000000\n-0.966618 -3.114216 11.213359\nSi O\n16 32\ndirect\n0.695964 0.440743 0.123633 Si\n0.590447 0.857085 0.356559 Si\n0.430724 0.638913 0.142287 Si\n0.955350 0.761533 0.432265 Si\n0.409553 0.142915 0.643441 Si\n0.670445 0.132562 0.441040 Si\n0.220866 0.412691 0.428232 Si\n0.569276 0.361087 0.857713 Si\n0.389082 0.640411 0.644657 Si\n0.304036 0.559257 0.876367 Si\n0.044650 0.238467 0.567735 Si\n0.925066 0.459188 0.758028 Si\n0.610918 0.359589 0.355343 Si\n0.074934 0.540812 0.241972 Si\n0.329555 0.867438 0.558960 Si\n0.779134 0.587309 0.571768 Si\n0.491813 0.774448 0.228094 O\n0.395421 0.002177 0.646210 O\n0.126271 0.864431 0.494613 O\n0.873729 0.135569 0.505387 O\n0.372875 0.649226 0.008102 O\n0.207997 0.176136 0.616159 O\n0.098644 0.447787 0.324090 O\n0.602325 0.564038 0.143083 O\n0.901356 0.552213 0.675910 O\n0.893184 0.694347 0.531627 O\n0.106816 0.305653 0.468373 O\n0.357380 0.627599 0.776443 O\n0.730934 0.469601 0.457465 O\n0.604579 0.997823 0.353790 O\n0.627125 0.350774 0.991898 O\n0.329554 0.769339 0.636642 O\n0.269066 0.530399 0.542535 O\n0.399943 0.363520 0.375552 O\n0.508187 0.225552 0.771906 O\n0.262798 0.568468 0.188268 O\n0.019076 0.666566 0.319886 O\n0.600057 0.636480 0.624448 O\n0.792003 0.823864 0.383841 O\n0.469008 0.833066 0.459503 O\n0.914585 0.476841 0.134367 O\n0.397675 0.435962 0.856917 O\n0.980924 0.333434 0.680114 O\n0.642620 0.372401 0.223557 O\n0.085415 0.523159 0.865633 O\n0.670446 0.230661 0.363358 O\n0.737202 0.431532 0.811732 O\n0.530992 0.166934 0.540497 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6542026147420281,
"density_atomic": 0.04973932122856958,
"volume": 965.0312632820863,
"volume_molar": 12.107404386011131,
"formula_full": "Si16 O32",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -401.24506955999993,
"energy_per_atom": -8.3592722825,
"energy_above_hull": null,
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"energy_uncorrected": -379.26106956,
"band_gap": 5.72,
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"updated_at": "2021-11-28T01:37:54.311000Z",
"spacegroup": 2
},
{
"id": "mp-1021503",
"created_at": "2022-09-04T14:47:03.227154Z",
"structure_string": "Si2 O4\n1.0\n3.807044 0.000000 0.000000\n0.000000 3.807044 0.000000\n0.000000 0.000000 3.807044\nSi O\n2 4\ndirect\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 O\n0.750000 0.250000 0.750000 O\n0.250000 0.750000 0.750000 O\n0.750000 0.750000 0.250000 O\n",
"nsites": 6,
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"elements": [
"Si",
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],
"chemical_system": "O-Si",
"density": 3.6163995819741603,
"density_atomic": 0.10873955759447838,
"volume": 55.17771207397914,
"volume_molar": 5.538132482070899,
"formula_full": "Si2 O4",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -47.89665185,
"energy_per_atom": -7.982775308333333,
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"energy_uncorrected": -45.14865185,
"band_gap": 4.528499999999999,
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"updated_at": "2021-11-28T01:37:54.705000Z",
"spacegroup": 224
},
{
"id": "mp-558598",
"created_at": "2022-09-04T14:47:02.931989Z",
"structure_string": "Si12 O24\n1.0\n-5.381910 5.381910 5.381910\n5.381910 -5.381910 5.381910\n5.381910 5.381910 -5.381910\nSi O\n12 24\ndirect\n0.876538 0.500000 0.123462 Si\n0.500000 0.376538 0.623462 Si\n0.500000 0.123462 0.876538 Si\n0.623462 0.500000 0.376538 Si\n0.123462 0.246923 0.623462 Si\n0.123462 0.876538 0.500000 Si\n0.376538 0.623462 0.500000 Si\n0.623462 0.123462 0.246923 Si\n0.876538 0.376538 0.753077 Si\n0.246923 0.623462 0.123462 Si\n0.753077 0.876538 0.376538 Si\n0.376538 0.753077 0.876538 Si\n0.412995 0.912995 0.825990 O\n0.500000 0.587005 0.412995 O\n0.000000 0.365864 0.634136 O\n0.365864 0.365864 0.731729 O\n0.087005 0.587005 0.174010 O\n0.825990 0.412995 0.912995 O\n0.912995 0.087005 0.500000 O\n0.500000 0.912995 0.087005 O\n0.174010 0.087005 0.587005 O\n0.634136 0.268271 0.634136 O\n0.412995 0.500000 0.587005 O\n0.365864 0.634136 0.000000 O\n0.365864 0.000000 0.634136 O\n0.634136 0.000000 0.365864 O\n0.087005 0.500000 0.912995 O\n0.912995 0.825990 0.412995 O\n0.000000 0.634136 0.365864 O\n0.587005 0.412995 0.500000 O\n0.365864 0.731729 0.365864 O\n0.731729 0.365864 0.365864 O\n0.587005 0.174010 0.087005 O\n0.634136 0.365864 0.000000 O\n0.634136 0.634136 0.268271 O\n0.268271 0.634136 0.634136 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.9200921200827399,
"density_atomic": 0.0577342085534875,
"volume": 623.5471291972076,
"volume_molar": 10.430801618109696,
"formula_full": "Si12 O24",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -236.20805161,
"energy_per_atom": -6.561334766944444,
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"energy_uncorrected": -219.72005161,
"band_gap": 0.0,
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"total_magnetization": 1.0008782,
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"updated_at": "2021-11-28T01:37:56.906000Z",
"spacegroup": 211
},
{
"id": "mp-1268079",
"created_at": "2022-09-04T14:47:01.161454Z",
"structure_string": "Si64 O128\n1.0\n12.958825 -0.000160 -2.882079\n-0.000290 22.011220 -0.000087\n0.014597 -0.000056 13.937509\nSi O\n64 128\ndirect\n0.573327 0.168982 0.190891 Si\n0.891624 0.668971 0.282142 Si\n0.391630 0.837723 0.782130 Si\n0.073315 0.337722 0.690875 Si\n0.617490 0.170137 0.425360 Si\n0.847459 0.670123 0.047666 Si\n0.347463 0.836561 0.547667 Si\n0.117481 0.336576 0.925354 Si\n0.681280 0.574501 0.946987 Si\n0.783646 0.074505 0.526046 Si\n0.283642 0.432198 0.026047 Si\n0.181298 0.932192 0.446989 Si\n0.647957 0.497200 0.118140 Si\n0.816936 0.997197 0.354907 Si\n0.316938 0.509495 0.854910 Si\n0.147961 0.009497 0.618134 Si\n0.644533 0.304629 0.204537 Si\n0.820410 0.804616 0.268496 Si\n0.320415 0.702079 0.768516 Si\n0.144528 0.202073 0.704554 Si\n0.670570 0.309456 0.432897 Si\n0.794343 0.809439 0.040134 Si\n0.294358 0.697241 0.540154 Si\n0.170571 0.197255 0.932919 Si\n0.484976 0.409348 0.181747 Si\n0.979936 0.909360 0.291276 Si\n0.479935 0.597337 0.791280 Si\n0.984978 0.097344 0.681748 Si\n0.447589 0.100295 0.507016 Si\n0.017324 0.600282 0.965978 Si\n0.517318 0.906419 0.465977 Si\n0.947593 0.406420 0.007031 Si\n0.754214 0.555601 0.317016 Si\n0.710738 0.055615 0.156043 Si\n0.210741 0.451088 0.656036 Si\n0.254226 0.951096 0.817011 Si\n0.356087 0.002651 0.363700 Si\n0.108838 0.502656 0.109317 Si\n0.608827 0.004061 0.609307 Si\n0.856079 0.504053 0.863702 Si\n0.129278 0.503401 0.341124 Si\n0.335662 0.003402 0.131916 Si\n0.835677 0.503311 0.631915 Si\n0.629262 0.003289 0.841111 Si\n0.806621 0.388139 0.148813 Si\n0.658308 0.888116 0.324233 Si\n0.158323 0.618584 0.824231 Si\n0.306615 0.118571 0.648807 Si\n0.517282 0.418474 0.414982 Si\n0.947637 0.918478 0.058039 Si\n0.447632 0.588207 0.558048 Si\n0.017277 0.088221 0.914985 Si\n0.870904 0.376104 0.543362 Si\n0.594016 0.876085 0.929689 Si\n0.094033 0.630613 0.429677 Si\n0.370918 0.130610 0.043366 Si\n0.326925 0.464297 0.490098 Si\n0.138005 0.964304 0.982925 Si\n0.638013 0.542398 0.482938 Si\n0.826908 0.042392 0.990097 Si\n0.910655 0.442607 0.354954 Si\n0.554307 0.942613 0.118099 Si\n0.054331 0.564093 0.618094 Si\n0.410655 0.064100 0.854950 Si\n0.620772 0.534581 0.015402 O\n0.844164 0.034566 0.457658 O\n0.344171 0.472130 0.957660 O\n0.120778 0.972119 0.515393 O\n0.574395 0.161660 0.307442 O\n0.890567 0.661656 0.165587 O\n0.390585 0.845044 0.665582 O\n0.074407 0.345048 0.807434 O\n0.879096 0.400176 0.257377 O\n0.585847 0.900169 0.215659 O\n0.085877 0.606547 0.715645 O\n0.379104 0.106528 0.757372 O\n0.642107 0.240377 0.456194 O\n0.822885 0.740370 0.016852 O\n0.322902 0.766312 0.516876 O\n0.142090 0.266334 0.956186 O\n0.528703 0.149058 0.481615 O\n0.936210 0.649037 0.991385 O\n0.436203 0.857662 0.491379 O\n0.028704 0.357663 0.981609 O\n0.731498 0.330149 0.149384 O\n0.733466 0.830141 0.323677 O\n0.233476 0.676569 0.823717 O\n0.231471 0.176548 0.649373 O\n0.739491 0.449040 0.113136 O\n0.725409 0.949033 0.359897 O\n0.225411 0.557661 0.859904 O\n0.239496 0.057658 0.613150 O\n0.623854 0.234165 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O\n0.172722 0.937609 0.886192 O\n0.138916 0.572945 0.379842 O\n0.326031 0.072938 0.093185 O\n0.826030 0.433773 0.593187 O\n0.638899 0.933750 0.879838 O\n0.690238 0.313168 0.321764 O\n0.774685 0.813132 0.151274 O\n0.274699 0.693535 0.651291 O\n0.190238 0.193537 0.821780 O\n0.537648 0.343213 0.173278 O\n0.927268 0.843220 0.299736 O\n0.427265 0.663472 0.799760 O\n0.037645 0.163484 0.673284 O\n0.823204 0.495108 0.355666 O\n0.641779 0.995105 0.117389 O\n0.141803 0.511605 0.617386 O\n0.323194 0.011602 0.855661 O\n0.021538 0.474060 0.356594 O\n0.443421 0.974062 0.116470 O\n0.943448 0.532641 0.616475 O\n0.521528 0.032636 0.856586 O\n0.327428 0.003945 0.245676 O\n0.137413 0.503956 0.227341 O\n0.637405 0.002741 0.727329 O\n0.827432 0.502748 0.745675 O\n0.776990 0.328693 0.507283 O\n0.687902 0.828657 0.965755 O\n0.187911 0.678046 0.465762 O\n0.276996 0.178022 0.007305 O\n0.594941 0.473386 0.460799 O\n0.869954 0.973376 0.012223 O\n0.369953 0.533312 0.512221 O\n0.094936 0.033310 0.960787 O\n",
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"elements": [
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"density": 1.6058095267023924,
"density_atomic": 0.04828421571138886,
"volume": 3976.454772459164,
"volume_molar": 12.472276232043155,
"formula_full": "Si64 O128",
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"updated_at": "2021-11-28T01:37:47.365000Z",
"spacegroup": 14
},
{
"id": "mp-604717",
"created_at": "2022-09-04T14:47:01.315160Z",
"structure_string": "Si12 O24\n1.0\n9.584321 0.000000 0.000000\n0.000000 9.584321 0.000000\n0.000000 0.000000 9.889348\nSi O\n12 24\ndirect\n0.797593 0.202407 0.750000 Si\n0.202407 0.797593 0.250000 Si\n0.702407 0.702407 0.500000 Si\n0.297593 0.297593 0.000000 Si\n0.877015 0.465272 0.601483 Si\n0.122985 0.534728 0.101483 Si\n0.965272 0.622985 0.351483 Si\n0.034728 0.377015 0.851483 Si\n0.534728 0.122985 0.898517 Si\n0.465272 0.877015 0.398517 Si\n0.622985 0.965272 0.648517 Si\n0.377015 0.034728 0.148517 Si\n0.976182 0.505809 0.472399 O\n0.023818 0.494191 0.972399 O\n0.005809 0.523818 0.222399 O\n0.994191 0.476182 0.722399 O\n0.494191 0.023818 0.027601 O\n0.505809 0.976182 0.527601 O\n0.523818 0.005809 0.777601 O\n0.476182 0.994191 0.277601 O\n0.735236 0.561153 0.587322 O\n0.264764 0.438847 0.087322 O\n0.061153 0.764764 0.337322 O\n0.938847 0.235236 0.837322 O\n0.438847 0.264764 0.912678 O\n0.561153 0.735236 0.412678 O\n0.764764 0.061153 0.662678 O\n0.235236 0.938847 0.162678 O\n0.800751 0.314385 0.624461 O\n0.199249 0.685615 0.124461 O\n0.814385 0.699249 0.374461 O\n0.185615 0.300751 0.874461 O\n0.685615 0.199249 0.875539 O\n0.314385 0.800751 0.375539 O\n0.699249 0.814385 0.625539 O\n0.300751 0.185615 0.125539 O\n",
"nsites": 36,
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"elements": [
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"density": 1.317956232392047,
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"volume": 908.4276851127072,
"volume_molar": 15.196331638971332,
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"density_atomic": 0.06183851439702751,
"volume": 194.0538209400584,
"volume_molar": 9.738495205973893,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -100.42987251999998,
"energy_per_atom": -8.369156043333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.93387252,
"band_gap": 5.725199999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.040000Z",
"spacegroup": 82
}
]
}