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{
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{
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{
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"structure_string": "Yb6 Mn6 O18\n1.0\n5.946328 -0.000000 -0.000000\n-2.973164 5.149672 -0.000000\n-0.000000 -0.000000 11.537877\nYb Mn O\n6 6 18\ndirect\n0.000000 0.000000 0.275383 Yb\n0.333333 0.666667 0.232911 Yb\n0.666667 0.333333 0.732911 Yb\n0.333333 0.666667 0.732911 Yb\n0.666667 0.333333 0.232911 Yb\n0.000000 0.000000 0.775384 Yb\n0.333330 0.000000 0.000303 Mn\n0.333330 0.333330 0.500303 Mn\n0.000000 0.666670 0.500303 Mn\n0.000000 0.333330 0.000303 Mn\n0.666671 0.666670 0.000303 Mn\n0.666670 0.000000 0.500303 Mn\n0.698236 0.000000 0.654415 O\n0.698236 0.698236 0.154415 O\n0.000000 0.301764 0.154415 O\n0.666667 0.333333 0.015917 O\n0.301764 0.000000 0.154415 O\n0.636204 0.000000 0.346563 O\n0.636204 0.636204 0.846564 O\n0.000000 0.363796 0.846564 O\n0.000000 0.636204 0.346563 O\n0.363796 0.363796 0.346563 O\n0.363796 0.000000 0.846564 O\n0.000000 0.000000 0.479116 O\n0.000000 0.000000 0.979116 O\n0.333333 0.666667 0.015917 O\n0.666667 0.333333 0.515917 O\n0.333333 0.666667 0.515917 O\n0.301764 0.301764 0.654415 O\n0.000000 0.698236 0.654415 O\n",
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{
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"created_at": "2022-09-04T14:36:32.914128Z",
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"structure_string": "P6 Ir2 O18\n1.0\n5.000713 -0.023155 -0.228538\n-0.384941 6.877995 -1.048224\n-0.034928 -0.035574 10.282019\nP Ir O\n6 2 18\ndirect\n-0.004761 0.312884 0.632820 P\n0.029781 0.969721 0.185616 P\n0.970218 0.030280 0.814384 P\n0.004761 0.687116 0.367180 P\n0.737669 0.326832 0.222147 P\n0.262330 0.673168 0.777854 P\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 -0.000000 Ir\n0.156524 0.328592 0.514592 O\n0.320706 0.935375 0.165567 O\n0.697236 0.331414 0.616774 O\n0.006959 0.804159 0.773340 O\n0.880405 0.539601 0.239105 O\n0.425453 0.697846 0.661642 O\n0.574546 0.302155 0.338358 O\n0.993040 0.195842 0.226660 O\n0.167065 0.118313 0.926171 O\n0.679293 0.064626 0.834433 O\n0.601539 0.285434 0.085906 O\n0.832934 0.881687 0.073829 O\n0.843475 0.671408 0.485409 O\n0.119594 0.460400 0.760895 O\n0.040290 0.109346 0.680259 O\n0.959709 0.890654 0.319741 O\n0.398460 0.714566 0.914095 O\n0.302763 0.668587 0.383226 O\n",
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{
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"structure_string": "Au6 Cl6 O6\n1.0\n7.555196 0.004659 -3.274961\n-4.990396 5.672474 -3.274961\n0.002105 0.004660 8.234461\nAu Cl O\n6 6 6\ndirect\n0.294318 0.413233 0.765218 Au\n0.413232 0.765218 0.294319 Au\n0.705681 0.586767 0.234782 Au\n0.234781 0.705681 0.586767 Au\n0.586767 0.234782 0.705681 Au\n0.765218 0.294319 0.413233 Au\n0.873615 0.624148 0.918370 Cl\n0.624148 0.918370 0.873615 Cl\n0.918370 0.873615 0.624148 Cl\n0.126384 0.375851 0.081629 Cl\n0.081629 0.126384 0.375851 Cl\n0.375851 0.081629 0.126385 Cl\n0.128502 0.531450 0.691639 O\n0.691639 0.128503 0.531450 O\n0.531450 0.691639 0.128503 O\n0.871497 0.468549 0.308361 O\n0.308360 0.871496 0.468549 O\n0.468549 0.308360 0.871496 O\n",
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"structure_string": "K3 Nd1 Cl6\n1.0\n6.872496 -0.000000 3.967838\n2.290832 6.479452 3.967838\n-0.000000 -0.000000 7.935675\nK Nd Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 K\n0.000000 0.000000 0.000000 Nd\n0.758654 0.241346 0.241347 Cl\n0.241346 0.241346 0.758654 Cl\n0.241346 0.758653 0.758654 Cl\n0.241346 0.758653 0.241347 Cl\n0.758654 0.241346 0.758654 Cl\n0.758654 0.758653 0.241347 Cl\n",
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{
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"created_at": "2022-09-04T14:37:30.268739Z",
"updated_at": "2022-09-04T14:37:30.268759Z",
"structure_string": "Si8 O16\n1.0\n7.071264 0.000000 0.000000\n-0.000000 7.071264 -0.000000\n0.000000 0.000000 7.071264\nSi O\n8 16\ndirect\n0.975434 0.524565 0.475434 Si\n0.524565 0.475434 0.975434 Si\n0.475434 0.975434 0.524565 Si\n0.024565 0.024565 0.024565 Si\n0.711377 0.788622 0.211377 Si\n0.788622 0.211377 0.711377 Si\n0.211377 0.711377 0.788622 Si\n0.288623 0.288623 0.288623 Si\n0.028521 0.638439 0.668963 O\n0.638439 0.668963 0.028521 O\n0.843704 0.656295 0.343705 O\n0.656295 0.343705 0.843704 O\n0.343705 0.843704 0.656295 O\n0.156295 0.156295 0.156295 O\n0.528521 0.861560 0.331036 O\n0.168963 0.471479 0.361560 O\n0.471479 0.361560 0.168963 O\n0.971478 0.138439 0.831036 O\n0.668963 0.028521 0.638439 O\n0.138439 0.831036 0.971478 O\n0.361560 0.168963 0.471479 O\n0.861560 0.331036 0.528521 O\n0.331036 0.528521 0.861560 O\n0.831036 0.971478 0.138439 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.257402156444883,
"density_atomic": 0.06787660108915254,
"volume": 353.58281962995164,
"volume_molar": 8.872189625538583,
"formula_full": "Si8 O16",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.393231866666667,
"spacegroup": 198
}
]
}