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{
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{
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{
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{
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"structure_string": "Si24 O48\n1.0\n2.537206 9.399608 0.000000\n-2.537206 9.399608 0.000000\n0.000000 6.620697 23.262359\nSi O\n24 48\ndirect\n0.025819 0.119353 0.958494 Si\n0.972251 0.872141 0.557905 Si\n0.887510 0.811895 0.853385 Si\n0.852233 0.747351 0.989461 Si\n0.467883 0.366609 0.633052 Si\n0.747351 0.852233 0.489461 Si\n0.520092 0.613249 0.884496 Si\n0.203899 0.320477 0.716957 Si\n0.506852 0.588320 0.191284 Si\n0.103237 0.182280 0.152390 Si\n0.252756 0.148230 0.018268 Si\n0.588320 0.506852 0.691284 Si\n0.613249 0.520092 0.384496 Si\n0.148230 0.252756 0.518268 Si\n0.320477 0.203899 0.216957 Si\n0.483953 0.407291 0.819070 Si\n0.780644 0.663115 0.294530 Si\n0.872141 0.972251 0.057905 Si\n0.119353 0.025819 0.458494 Si\n0.407291 0.483953 0.319070 Si\n0.811895 0.887510 0.353385 Si\n0.182280 0.103237 0.652390 Si\n0.366609 0.467883 0.133052 Si\n0.663115 0.780644 0.794530 Si\n0.153704 0.150960 0.584093 O\n0.889158 0.608791 0.740168 O\n0.003992 0.003810 0.014991 O\n0.505425 0.485759 0.647958 O\n0.077482 0.750581 0.318761 O\n0.266464 0.561768 0.580978 O\n0.207076 0.236198 0.666088 O\n0.415625 0.127278 0.499882 O\n0.749740 0.793315 0.839481 O\n0.239489 0.919329 0.189014 O\n0.874033 0.585116 0.512484 O\n0.057168 0.762333 0.112756 O\n0.156027 0.142466 0.975015 O\n0.142466 0.156027 0.475015 O\n0.919329 0.239489 0.689014 O\n0.089394 0.369235 0.270707 O\n0.858976 0.861831 0.524244 O\n0.723369 0.420477 0.936094 O\n0.150960 0.153704 0.084093 O\n0.777209 0.457376 0.171069 O\n0.635445 0.636209 0.827828 O\n0.762333 0.057168 0.612756 O\n0.369235 0.089394 0.770707 O\n0.561768 0.266464 0.080978 O\n0.341846 0.358962 0.690554 O\n0.236198 0.207076 0.166088 O\n0.457376 0.777209 0.671069 O\n0.836985 0.840374 0.421757 O\n0.585116 0.874033 0.012484 O\n0.420477 0.723369 0.436094 O\n0.358962 0.341846 0.190554 O\n0.861831 0.858976 0.024244 O\n0.003810 0.003992 0.514991 O\n0.473612 0.528075 0.756474 O\n0.485759 0.505425 0.147958 O\n0.481555 0.498455 0.367773 O\n0.793315 0.749740 0.339481 O\n0.538956 0.212254 0.333318 O\n0.127278 0.415625 0.999882 O\n0.218398 0.915644 0.906918 O\n0.915644 0.218398 0.406918 O\n0.840374 0.836985 0.921757 O\n0.750581 0.077482 0.818761 O\n0.212254 0.538956 0.833318 O\n0.636209 0.635445 0.327828 O\n0.608791 0.889158 0.240168 O\n0.498455 0.481555 0.867773 O\n0.528075 0.473612 0.256474 O\n",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.62712273,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2013579,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.026000Z",
"spacegroup": 136
},
{
"id": "mp-1075616",
"created_at": "2022-09-04T14:45:58.376950Z",
"structure_string": "Mg10 Si18\n1.0\n5.749396 0.000000 0.000000\n2.237742 6.883866 0.000000\n2.569150 0.340221 12.404949\nMg Si\n10 18\ndirect\n0.082530 0.939925 0.708485 Mg\n0.143988 0.995129 0.453931 Mg\n0.982191 0.638024 0.556598 Mg\n0.919366 0.437227 0.376953 Mg\n0.470837 0.626307 0.570950 Mg\n0.485315 0.250285 0.434492 Mg\n0.134532 0.097264 0.068185 Mg\n0.476313 0.134951 0.834641 Mg\n0.622283 0.607446 0.013630 Mg\n0.940152 0.258637 0.871560 Mg\n0.661304 0.362956 0.213732 Si\n0.207438 0.473564 0.973840 Si\n0.677864 0.841740 0.404311 Si\n0.214685 0.280166 0.651548 Si\n0.320649 0.195996 0.236695 Si\n0.695358 0.756379 0.779267 Si\n0.260622 0.744240 0.203290 Si\n0.602753 0.462416 0.756673 Si\n0.641367 0.868171 0.172068 Si\n0.582752 0.981299 0.608780 Si\n0.228654 0.834190 0.909011 Si\n0.570812 0.243916 0.050048 Si\n0.925853 0.042490 0.278986 Si\n0.154302 0.554437 0.773683 Si\n0.784500 0.927252 0.973753 Si\n0.003052 0.546656 0.161916 Si\n0.825812 0.272128 0.593504 Si\n0.384586 0.626775 0.369221 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.5318788748442076,
"density_atomic": 0.05703066266694261,
"volume": 490.9639602737772,
"volume_molar": 10.559478845913338,
"formula_full": "Mg10 Si18",
"formula_reduced": "Mg5Si9",
"formula_anonymous": "A5B9",
"energy": -107.05563213,
"energy_per_atom": -3.823415433214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.33363213,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.499000Z",
"spacegroup": 1
}
]
}