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{
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{
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"structure_string": "Mg2 H24 Cl4 O24\n1.0\n6.604685 0.000000 0.000000\n0.000000 6.571602 0.000000\n0.000000 3.055761 14.163335\nMg H Cl O\n2 24 4 24\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.478840 0.409174 0.917907 H\n0.978840 0.590826 0.582093 H\n0.521160 0.590826 0.082093 H\n0.021160 0.409174 0.417907 H\n0.713384 0.345163 0.917705 H\n0.213384 0.654837 0.582295 H\n0.286616 0.654837 0.082295 H\n0.786616 0.345163 0.417705 H\n0.124057 0.177976 0.972772 H\n0.624057 0.822024 0.527228 H\n0.875943 0.822024 0.027228 H\n0.375943 0.177976 0.472772 H\n0.654377 0.159533 0.144071 H\n0.154377 0.840467 0.355929 H\n0.345623 0.840467 0.855929 H\n0.845623 0.159533 0.644071 H\n0.587674 0.926915 0.192941 H\n0.087674 0.073085 0.307059 H\n0.412326 0.073085 0.807059 H\n0.912326 0.926915 0.692941 H\n0.176407 0.162416 0.079459 H\n0.676407 0.837584 0.420541 H\n0.823593 0.837584 0.920541 H\n0.323593 0.162416 0.579459 H\n0.561603 0.465130 0.687853 Cl\n0.061603 0.534870 0.812147 Cl\n0.438397 0.534870 0.312147 Cl\n0.938397 0.465130 0.187853 Cl\n0.421037 0.282550 0.691436 O\n0.921037 0.717450 0.808564 O\n0.578963 0.717450 0.308564 O\n0.078963 0.282550 0.191436 O\n0.466983 0.650407 0.622760 O\n0.966983 0.349593 0.877240 O\n0.533017 0.349593 0.377240 O\n0.033017 0.650407 0.122760 O\n0.755550 0.418747 0.640893 O\n0.255550 0.581253 0.859107 O\n0.244450 0.581253 0.359107 O\n0.744450 0.418747 0.140893 O\n0.580079 0.306727 0.947172 O\n0.080079 0.693273 0.552828 O\n0.419921 0.693273 0.052828 O\n0.919921 0.306727 0.447172 O\n0.588155 0.032044 0.133570 O\n0.088155 0.967956 0.366430 O\n0.411845 0.967956 0.866430 O\n0.911845 0.032044 0.633570 O\n0.208654 0.102407 0.024738 O\n0.708654 0.897593 0.475262 O\n0.791346 0.897593 0.975262 O\n0.291346 0.102407 0.524738 O\n",
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{
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"id": "mp-639733",
"created_at": "2022-09-04T14:45:26.309664Z",
"structure_string": "Si24 O48\n1.0\n8.999047 0.000000 0.000000\n0.000000 9.270464 0.000000\n0.000000 0.000000 16.228832\nSi O\n24 48\ndirect\n0.154677 0.859556 0.390114 Si\n0.845323 0.140444 0.890114 Si\n0.345323 0.859556 0.890114 Si\n0.654677 0.140444 0.390114 Si\n0.044142 0.645256 0.072656 Si\n0.955858 0.354744 0.572656 Si\n0.455858 0.645256 0.572656 Si\n0.544142 0.354744 0.072656 Si\n0.197661 0.417364 0.340929 Si\n0.802339 0.582636 0.840929 Si\n0.302339 0.417364 0.840929 Si\n0.697661 0.582636 0.340929 Si\n0.985844 0.332404 0.761938 Si\n0.014156 0.667596 0.261938 Si\n0.514156 0.332404 0.261938 Si\n0.485844 0.667596 0.761938 Si\n0.151429 0.597408 0.501418 Si\n0.848571 0.402592 0.001418 Si\n0.348571 0.597408 0.001418 Si\n0.651429 0.402592 0.501418 Si\n0.006956 0.169278 0.415073 Si\n0.993044 0.830722 0.915073 Si\n0.493044 0.169278 0.915073 Si\n0.506956 0.830722 0.415073 Si\n0.335394 0.856579 0.387573 O\n0.664606 0.143421 0.887573 O\n0.164606 0.856579 0.887573 O\n0.835394 0.143421 0.387573 O\n0.091358 0.745984 0.459089 O\n0.908642 0.254016 0.959089 O\n0.408642 0.745984 0.959089 O\n0.591358 0.254016 0.459089 O\n0.089377 0.813429 0.299938 O\n0.910623 0.186571 0.799938 O\n0.410623 0.813429 0.799938 O\n0.589377 0.186571 0.299938 O\n0.098537 0.019464 0.413669 O\n0.901463 0.980536 0.913669 O\n0.401463 0.019464 0.913669 O\n0.598537 0.980536 0.413669 O\n0.144398 0.360860 0.806603 O\n0.855602 0.639140 0.306603 O\n0.355602 0.360860 0.306603 O\n0.644398 0.639140 0.806603 O\n0.874265 0.468908 0.775824 O\n0.125735 0.531092 0.275824 O\n0.625735 0.468908 0.275824 O\n0.374265 0.531092 0.775824 O\n0.012205 0.309869 0.663884 O\n0.987795 0.690131 0.163884 O\n0.487795 0.309869 0.163884 O\n0.512205 0.690131 0.663884 O\n0.984588 0.766791 0.008435 O\n0.015412 0.233209 0.508435 O\n0.515412 0.766791 0.508435 O\n0.484588 0.233209 0.008435 O\n0.224685 0.637708 0.070789 O\n0.775315 0.362292 0.570789 O\n0.275315 0.637708 0.570789 O\n0.724685 0.362292 0.070789 O\n0.983508 0.485753 0.046887 O\n0.016492 0.514247 0.546887 O\n0.516492 0.485753 0.546887 O\n0.483508 0.514247 0.046887 O\n0.083485 0.282562 0.351287 O\n0.916515 0.717438 0.851287 O\n0.416515 0.282562 0.851287 O\n0.583485 0.717438 0.351287 O\n0.225684 0.495435 0.429993 O\n0.774316 0.504565 0.929993 O\n0.274316 0.495435 0.929993 O\n0.725684 0.504565 0.429993 O\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7686263405666678,
"density_atomic": 0.05317986618010146,
"volume": 1353.8958476533464,
"volume_molar": 11.324099123538845,
"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -601.68209116,
"energy_per_atom": -8.356695710555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.70609116,
"band_gap": 5.6305,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.227000Z",
"spacegroup": 29
}
]
}