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{
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{
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{
"id": "mp-557264",
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"structure_string": "Si8 O16\n1.0\n4.272352 -5.209529 0.000000\n4.272352 5.209529 0.000000\n0.000000 0.000000 8.891978\nSi O\n8 16\ndirect\n0.453413 0.179778 0.418635 Si\n0.820222 0.546587 0.418635 Si\n0.179778 0.453413 0.918635 Si\n0.284808 0.081857 0.090846 Si\n0.715192 0.918143 0.590846 Si\n0.546587 0.820222 0.918635 Si\n0.081857 0.284808 0.590846 Si\n0.918143 0.715192 0.090846 Si\n0.930578 0.069422 0.559061 O\n0.088803 0.329019 0.770076 O\n0.329019 0.088803 0.270076 O\n0.003762 0.466065 0.502347 O\n0.466065 0.003762 0.002347 O\n0.911197 0.670981 0.270076 O\n0.996238 0.533935 0.002347 O\n0.692953 0.726141 0.031925 O\n0.533935 0.996238 0.502347 O\n0.356674 0.643326 0.869867 O\n0.726141 0.692953 0.531925 O\n0.670981 0.911197 0.770076 O\n0.069422 0.930578 0.059061 O\n0.643326 0.356674 0.369867 O\n0.307047 0.273859 0.531925 O\n0.273859 0.307047 0.031925 O\n",
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{
"id": "mp-556662",
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"structure_string": "Si4 O8\n1.0\n3.857449 3.451061 0.000000\n-3.857449 3.451061 0.000000\n0.000000 1.479174 6.644666\nSi O\n4 8\ndirect\n0.817199 0.555756 0.569294 Si\n0.444244 0.182801 0.430706 Si\n0.005064 0.010283 0.762838 Si\n0.989717 0.994936 0.237162 Si\n0.795559 0.766780 0.726578 O\n0.535222 0.464778 0.500000 O\n0.295849 0.988838 0.638514 O\n0.704270 0.078622 0.320603 O\n0.233220 0.204441 0.273422 O\n0.015187 0.984813 0.000000 O\n0.921378 0.295730 0.679397 O\n0.011162 0.704151 0.361486 O\n",
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{
"id": "mp-561301",
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"structure_string": "Si48 O96\n1.0\n12.646489 0.000000 0.000000\n0.000000 12.646489 0.000000\n0.000000 0.000000 12.646489\nSi O\n48 96\ndirect\n0.689252 0.514362 0.154444 Si\n0.689252 0.845556 0.485638 Si\n0.154444 0.485638 0.310748 Si\n0.689252 0.154444 0.514362 Si\n0.514362 0.689252 0.154444 Si\n0.485638 0.154444 0.310748 Si\n0.154444 0.514362 0.689252 Si\n0.810748 0.985638 0.345556 Si\n0.845556 0.514362 0.310748 Si\n0.189252 0.345556 0.014362 Si\n0.985638 0.810748 0.345556 Si\n0.845556 0.485638 0.689252 Si\n0.154444 0.689252 0.514362 Si\n0.485638 0.310748 0.154444 Si\n0.014362 0.654444 0.810748 Si\n0.345556 0.014362 0.189252 Si\n0.485638 0.845556 0.689252 Si\n0.310748 0.485638 0.154444 Si\n0.514362 0.310748 0.845556 Si\n0.014362 0.345556 0.189252 Si\n0.810748 0.345556 0.985638 Si\n0.189252 0.014362 0.345556 Si\n0.514362 0.154444 0.689252 Si\n0.189252 0.985638 0.654444 Si\n0.845556 0.689252 0.485638 Si\n0.310748 0.514362 0.845556 Si\n0.654444 0.189252 0.985638 Si\n0.985638 0.345556 0.810748 Si\n0.810748 0.654444 0.014362 Si\n0.310748 0.845556 0.514362 Si\n0.345556 0.189252 0.014362 Si\n0.154444 0.310748 0.485638 Si\n0.654444 0.014362 0.810748 Si\n0.014362 0.810748 0.654444 Si\n0.345556 0.810748 0.985638 Si\n0.985638 0.189252 0.654444 Si\n0.310748 0.154444 0.485638 Si\n0.654444 0.985638 0.189252 Si\n0.514362 0.845556 0.310748 Si\n0.014362 0.189252 0.345556 Si\n0.485638 0.689252 0.845556 Si\n0.845556 0.310748 0.514362 Si\n0.345556 0.985638 0.810748 Si\n0.189252 0.654444 0.985638 Si\n0.985638 0.654444 0.189252 Si\n0.689252 0.485638 0.845556 Si\n0.810748 0.014362 0.654444 Si\n0.654444 0.810748 0.014362 Si\n0.582622 0.082622 0.250000 O\n0.565568 0.849326 0.434432 O\n0.778259 0.221741 0.012652 O\n0.883026 0.383026 0.750000 O\n0.849326 0.565568 0.434432 O\n0.487348 0.278259 0.721741 O\n0.565568 0.434432 0.849326 O\n0.116974 0.250000 0.383026 O\n0.278259 0.278259 0.512652 O\n0.750000 0.116974 0.616974 O\n0.278259 0.487348 0.721741 O\n0.116974 0.616974 0.750000 O\n0.012652 0.778259 0.221741 O\n0.778259 0.987348 0.778259 O\n0.349327 0.065568 0.065568 O\n0.221741 0.221741 0.987348 O\n0.650674 0.065568 0.934432 O\n0.487348 0.721741 0.278259 O\n0.250000 0.616974 0.883026 O\n0.150674 0.565568 0.565568 O\n0.582622 0.750000 0.917378 O\n0.934432 0.349327 0.934432 O\n0.150674 0.434432 0.434432 O\n0.065568 0.650674 0.934432 O\n0.750000 0.582622 0.917378 O\n0.565568 0.565568 0.150674 O\n0.250000 0.116974 0.383026 O\n0.934432 0.065568 0.650674 O\n0.434432 0.150674 0.434432 O\n0.250000 0.417378 0.917378 O\n0.116974 0.750000 0.616974 O\n0.082622 0.250000 0.582622 O\n0.917378 0.250000 0.417378 O\n0.383026 0.116974 0.250000 O\n0.250000 0.582622 0.082622 O\n0.987348 0.221741 0.221741 O\n0.278259 0.512652 0.278259 O\n0.065568 0.349327 0.065568 O\n0.917378 0.750000 0.582622 O\n0.221741 0.987348 0.221741 O\n0.934432 0.650674 0.065568 O\n0.221741 0.778259 0.012652 O\n0.383026 0.250000 0.116974 O\n0.012652 0.221741 0.778259 O\n0.417378 0.917378 0.250000 O\n0.582622 0.917378 0.750000 O\n0.250000 0.383026 0.116974 O\n0.082622 0.750000 0.417378 O\n0.565568 0.150674 0.565568 O\n0.987348 0.778259 0.778259 O\n0.417378 0.082622 0.750000 O\n0.512652 0.278259 0.278259 O\n0.883026 0.616974 0.250000 O\n0.434432 0.565568 0.849326 O\n0.417378 0.250000 0.917378 O\n0.750000 0.417378 0.082622 O\n0.721741 0.278259 0.487348 O\n0.082622 0.417378 0.750000 O\n0.650674 0.934432 0.065568 O\n0.883026 0.750000 0.383026 O\n0.250000 0.917378 0.417378 O\n0.778259 0.012652 0.221741 O\n0.778259 0.778259 0.987348 O\n0.434432 0.849326 0.565568 O\n0.849326 0.434432 0.565568 O\n0.250000 0.082622 0.582622 O\n0.434432 0.434432 0.150674 O\n0.250000 0.883026 0.616974 O\n0.750000 0.883026 0.383026 O\n0.616974 0.250000 0.883026 O\n0.750000 0.082622 0.417378 O\n0.349327 0.934432 0.934432 O\n0.383026 0.883026 0.750000 O\n0.917378 0.417378 0.250000 O\n0.616974 0.883026 0.250000 O\n0.512652 0.721741 0.721741 O\n0.750000 0.917378 0.582622 O\n0.116974 0.383026 0.250000 O\n0.883026 0.250000 0.616974 O\n0.065568 0.934432 0.650674 O\n0.616974 0.750000 0.116974 O\n0.917378 0.582622 0.750000 O\n0.383026 0.750000 0.883026 O\n0.721741 0.721741 0.512652 O\n0.616974 0.116974 0.750000 O\n0.221741 0.012652 0.778259 O\n0.582622 0.250000 0.082622 O\n0.278259 0.721741 0.487348 O\n0.721741 0.512652 0.721741 O\n0.721741 0.487348 0.278259 O\n0.934432 0.934432 0.349327 O\n0.750000 0.383026 0.883026 O\n0.750000 0.616974 0.116974 O\n0.065568 0.065568 0.349327 O\n0.082622 0.582622 0.250000 O\n0.417378 0.750000 0.082622 O\n",
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{
"id": "mp-639558",
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"structure_string": "Si28 O56\n1.0\n6.814332 -10.700175 0.000000\n6.814332 10.700175 0.000000\n0.000000 0.000000 12.691960\nSi O\n28 56\ndirect\n0.042401 0.187506 0.623224 Si\n0.812494 0.957599 0.376776 Si\n0.187506 0.042401 0.376776 Si\n0.957599 0.812494 0.623224 Si\n0.957599 0.812494 0.376776 Si\n0.187506 0.042401 0.623224 Si\n0.812494 0.957599 0.623224 Si\n0.042401 0.187506 0.376776 Si\n0.049281 0.349796 0.807407 Si\n0.650204 0.950719 0.192593 Si\n0.349796 0.049281 0.192593 Si\n0.950719 0.650204 0.807407 Si\n0.950719 0.650204 0.192593 Si\n0.349796 0.049281 0.807407 Si\n0.650204 0.950719 0.807407 Si\n0.049281 0.349796 0.192593 Si\n0.831623 0.392239 0.873055 Si\n0.607761 0.168377 0.126945 Si\n0.392239 0.831623 0.126945 Si\n0.168377 0.607761 0.873055 Si\n0.168377 0.607761 0.126945 Si\n0.392239 0.831623 0.873055 Si\n0.607761 0.168377 0.873055 Si\n0.831623 0.392239 0.126945 Si\n0.037723 0.187946 0.000000 Si\n0.812054 0.962277 0.000000 Si\n0.187946 0.037723 0.000000 Si\n0.962277 0.812054 0.000000 Si\n0.069846 0.268511 0.895812 O\n0.731489 0.930154 0.104188 O\n0.268511 0.069846 0.104188 O\n0.930154 0.731489 0.895812 O\n0.930154 0.731489 0.104188 O\n0.268511 0.069846 0.895812 O\n0.731489 0.930154 0.895812 O\n0.069846 0.268511 0.104188 O\n0.114468 0.114468 0.000000 O\n0.885532 0.885532 0.000000 O\n0.899561 0.100439 0.000000 O\n0.100439 0.899561 0.000000 O\n0.039117 0.220752 0.500000 O\n0.779248 0.960883 0.500000 O\n0.220752 0.039117 0.500000 O\n0.960883 0.779248 0.500000 O\n0.918464 0.081536 0.656760 O\n0.918464 0.081536 0.343240 O\n0.081536 0.918464 0.343240 O\n0.081536 0.918464 0.656760 O\n0.064170 0.302503 0.692095 O\n0.697497 0.935830 0.307905 O\n0.302503 0.064170 0.307905 O\n0.935830 0.697497 0.692095 O\n0.935830 0.697497 0.307905 O\n0.302503 0.064170 0.692095 O\n0.697497 0.935830 0.692095 O\n0.064170 0.302503 0.307905 O\n0.147464 0.147464 0.643074 O\n0.852536 0.852536 0.356926 O\n0.147464 0.147464 0.356926 O\n0.852536 0.852536 0.643074 O\n0.919170 0.344196 0.819085 O\n0.655804 0.080830 0.180915 O\n0.344196 0.919170 0.180915 O\n0.080830 0.655804 0.819085 O\n0.080830 0.655804 0.180915 O\n0.344196 0.919170 0.819085 O\n0.655804 0.080830 0.819085 O\n0.919170 0.344196 0.180915 O\n0.146824 0.482959 0.821756 O\n0.517041 0.853176 0.178244 O\n0.482959 0.146824 0.178244 O\n0.853176 0.517041 0.821756 O\n0.853176 0.517041 0.178244 O\n0.482959 0.146824 0.821756 O\n0.517041 0.853176 0.821756 O\n0.146824 0.482959 0.178244 O\n0.698201 0.301799 0.848563 O\n0.698201 0.301799 0.151437 O\n0.301799 0.698201 0.151437 O\n0.301799 0.698201 0.848563 O\n0.854843 0.405077 0.000000 O\n0.594923 0.145157 0.000000 O\n0.405077 0.854843 0.000000 O\n0.145157 0.594923 0.000000 O\n",
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{
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"structure_string": "Si30 O60\n1.0\n11.235420 0.040406 -0.076083\n0.040493 11.119922 -0.040675\n-0.071973 -0.039428 11.507193\nSi O\n30 60\ndirect\n0.160677 0.515201 0.202243 Si\n0.700569 0.090758 0.814380 Si\n0.145068 0.605226 0.953173 Si\n0.973411 0.753292 0.090089 Si\n0.135994 0.792064 0.283003 Si\n0.909453 0.913484 0.712506 Si\n0.277909 0.771124 0.632096 Si\n0.175901 0.388428 0.542483 Si\n0.081215 0.886263 0.523523 Si\n0.094311 0.055249 0.834043 Si\n0.352172 0.492906 0.366066 Si\n0.337648 0.106375 0.927607 Si\n0.523387 0.057791 0.015991 Si\n0.745421 0.730778 0.603125 Si\n0.781149 0.505489 0.441642 Si\n0.289659 0.319200 0.764555 Si\n0.896654 0.256937 0.890079 Si\n0.366232 0.584315 0.816374 Si\n0.621383 0.694345 0.829249 Si\n0.624373 0.910019 0.422500 Si\n0.568643 0.310568 0.422212 Si\n0.057338 0.428182 0.773230 Si\n0.262448 0.021382 0.635013 Si\n0.523699 0.110457 0.598462 Si\n0.842497 0.284114 0.160633 Si\n0.797882 0.569320 0.191445 Si\n0.387614 0.771217 0.379083 Si\n0.734702 0.724685 0.000154 Si\n0.648404 0.102241 0.243689 Si\n0.998611 0.355009 0.357041 Si\n0.283856 0.632125 0.923430 O\n0.681114 0.400688 0.438381 O\n0.746023 0.175340 0.167675 O\n0.357580 0.780994 0.516004 O\n0.930305 0.374552 0.812912 O\n0.188024 0.986545 0.515758 O\n0.251343 0.488447 0.469541 O\n0.699326 0.644529 0.113814 O\n0.850765 0.809406 0.031025 O\n0.134494 0.772260 0.600639 O\n0.076964 0.556408 0.837320 O\n0.056222 0.832256 0.394552 O\n0.744791 0.631061 0.885204 O\n0.646274 0.060130 0.941716 O\n0.198580 0.061851 0.936774 O\n0.158568 0.333872 0.822895 O\n0.770017 0.593324 0.328148 O\n0.796635 0.994187 0.759099 O\n0.908633 0.434749 0.437518 O\n0.991104 0.149611 0.866750 O\n0.424392 0.983224 0.932782 O\n0.926001 0.629620 0.154526 O\n0.423955 0.173027 0.028309 O\n0.380476 0.094550 0.604282 O\n0.503691 0.615225 0.842695 O\n0.513274 0.840143 0.357445 O\n0.056770 0.436758 0.258022 O\n0.623076 0.799245 0.936571 O\n0.562189 0.031006 0.150250 O\n0.964824 0.949367 0.584309 O\n0.928224 0.255560 0.275767 O\n0.021039 0.928280 0.807573 O\n0.049147 0.843007 0.177117 O\n0.276802 0.831818 0.301457 O\n0.572937 0.002228 0.518479 O\n0.271609 0.312884 0.622413 O\n0.454122 0.393517 0.391021 O\n0.364855 0.439324 0.797782 O\n0.351521 0.199417 0.817984 O\n0.770909 0.593790 0.555381 O\n0.289611 0.459279 0.240912 O\n0.101612 0.304760 0.447276 O\n0.069284 0.723708 0.989473 O\n0.632313 0.731694 0.693203 O\n0.899570 0.279163 0.030939 O\n0.407190 0.627551 0.353873 O\n0.858306 0.778186 0.683500 O\n0.316850 0.650738 0.699635 O\n0.791396 0.423342 0.171509 O\n0.696380 0.991882 0.327779 O\n0.163714 0.091519 0.714822 O\n0.767620 0.218463 0.837130 O\n0.551019 0.242159 0.544911 O\n0.583606 0.207071 0.321675 O\n0.713296 0.816651 0.491692 O\n0.302296 0.897128 0.704317 O\n0.589646 0.104500 0.724230 O\n0.146411 0.511325 0.061870 O\n0.148531 0.648458 0.260316 O\n0.078529 0.446443 0.633631 O\n",
"nsites": 90,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.0820941387874266,
"density_atomic": 0.06260535938846896,
"volume": 1437.576604928439,
"volume_molar": 9.619209631291078,
"formula_full": "Si30 O60",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -743.3118525,
"energy_per_atom": -8.259020583333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -702.0918525,
"band_gap": 5.0143,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.3e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.503000Z",
"spacegroup": 1
},
{
"id": "mp-7000",
"created_at": "2022-09-04T14:40:09.979559Z",
"structure_string": "Si3 O6\n1.0\n2.510751 -4.348749 0.000000\n2.510751 4.348749 0.000000\n0.000000 0.000000 5.510570\nSi O\n3 6\ndirect\n0.523695 0.523695 0.000000 Si\n0.000000 0.476305 0.666667 Si\n0.476305 0.000000 0.333333 Si\n0.256094 0.414854 0.794543 O\n0.585146 0.841240 0.127876 O\n0.158760 0.743906 0.461210 O\n0.414854 0.256094 0.205457 O\n0.743906 0.158760 0.538790 O\n0.841240 0.585146 0.872124 O\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.487349728586711,
"density_atomic": 0.07479076991863158,
"volume": 120.33570465702554,
"volume_molar": 8.05198390998217,
"formula_full": "Si3 O6",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -75.27315454000001,
"energy_per_atom": -8.363683837777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -71.15115454,
"band_gap": 5.7194,
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"is_magnetic": false,
"total_magnetization": 0.0002078,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.843000Z",
"spacegroup": 152
}
]
}