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{
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{
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{
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{
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"structure_string": "Ba1 Dy1 Mn4 O12\n1.0\n5.397117 0.000000 -0.000000\n0.000000 5.397117 0.000000\n0.000000 -0.000000 7.592570\nBa Dy Mn O\n1 1 4 12\ndirect\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.500000 Dy\n-0.000000 0.500000 0.749682 Mn\n0.000000 0.500000 0.250318 Mn\n0.500000 0.000000 0.749682 Mn\n0.500000 -0.000000 0.250318 Mn\n0.237799 0.237799 0.727405 O\n0.237799 0.237799 0.272595 O\n0.762201 0.762201 0.727405 O\n0.762201 0.762201 0.272595 O\n0.762201 0.237799 0.727405 O\n0.762201 0.237799 0.272595 O\n0.237799 0.762201 0.727405 O\n0.237799 0.762201 0.272595 O\n-0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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{
"id": "mp-1195404",
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"structure_string": "Hf12 Ni4 Sb28\n1.0\n3.952255 0.000000 0.000000\n0.000000 14.545299 0.000000\n0.000000 0.000000 17.501538\nHf Ni Sb\n12 4 28\ndirect\n0.250000 0.309724 0.847037 Hf\n0.250000 0.190276 0.347037 Hf\n0.750000 0.690276 0.152963 Hf\n0.750000 0.809724 0.652963 Hf\n0.250000 0.028410 0.870575 Hf\n0.250000 0.471590 0.370575 Hf\n0.750000 0.971590 0.129425 Hf\n0.750000 0.528410 0.629425 Hf\n0.250000 0.590319 0.892930 Hf\n0.250000 0.909681 0.392930 Hf\n0.750000 0.409681 0.107070 Hf\n0.750000 0.090319 0.607070 Hf\n0.250000 0.810791 0.936892 Ni\n0.250000 0.689209 0.436892 Ni\n0.750000 0.189209 0.063108 Ni\n0.750000 0.310791 0.563108 Ni\n0.250000 0.201905 0.521615 Sb\n0.250000 0.298095 0.021615 Sb\n0.750000 0.798095 0.478385 Sb\n0.750000 0.701905 0.978385 Sb\n0.250000 0.424194 0.537576 Sb\n0.250000 0.075806 0.037576 Sb\n0.750000 0.575806 0.462424 Sb\n0.750000 0.924194 0.962424 Sb\n0.250000 0.939881 0.571423 Sb\n0.250000 0.560119 0.071423 Sb\n0.750000 0.060119 0.428577 Sb\n0.750000 0.439881 0.928577 Sb\n0.250000 0.674925 0.592781 Sb\n0.250000 0.825075 0.092781 Sb\n0.750000 0.325075 0.407219 Sb\n0.750000 0.174925 0.907219 Sb\n0.250000 0.145779 0.728264 Sb\n0.250000 0.354221 0.228264 Sb\n0.750000 0.854221 0.271736 Sb\n0.750000 0.645779 0.771736 Sb\n0.250000 0.478920 0.748552 Sb\n0.250000 0.021080 0.248552 Sb\n0.750000 0.521080 0.251448 Sb\n0.750000 0.978920 0.751448 Sb\n0.250000 0.816061 0.789562 Sb\n0.250000 0.683939 0.289562 Sb\n0.750000 0.183939 0.210438 Sb\n0.750000 0.316061 0.710438 Sb\n",
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{
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"structure_string": "Ho1 Si1 Ni4\n1.0\n2.523305 -4.075484 0.000000\n2.523305 4.075484 0.000000\n0.000000 0.000000 3.946890\nHo Si Ni\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Si\n0.342770 0.657230 0.000000 Ni\n0.657230 0.342770 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n",
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{
"id": "mp-975110",
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"structure_string": "Rb2 Mg6\n1.0\n4.245118 -7.352760 0.000000\n4.245118 7.352760 0.000000\n0.000000 0.000000 5.107639\nRb Mg\n2 6\ndirect\n0.666667 0.333333 0.250000 Rb\n0.333333 0.666667 0.750000 Rb\n0.123524 0.247049 0.250000 Mg\n0.752951 0.876476 0.250000 Mg\n0.123524 0.876476 0.250000 Mg\n0.876476 0.123524 0.750000 Mg\n0.247049 0.123524 0.750000 Mg\n0.876476 0.752951 0.750000 Mg\n",
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{
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"structure_string": "Li4 Mn8 O12 F4\n1.0\n4.938387 0.000000 0.000000\n0.000000 5.796348 0.000000\n0.000000 0.000000 10.383035\nLi Mn O F\n4 8 12 4\ndirect\n0.968684 0.754693 0.412165 Li\n0.531316 0.754693 0.912165 Li\n0.468684 0.254693 0.087835 Li\n0.031316 0.254693 0.587835 Li\n0.981246 0.006463 0.990259 Mn\n0.018754 0.506463 0.009741 Mn\n0.041012 0.243341 0.268195 Mn\n0.458988 0.243341 0.768195 Mn\n0.481246 0.506463 0.509741 Mn\n0.518754 0.006463 0.490259 Mn\n0.541012 0.743341 0.231805 Mn\n0.958988 0.743341 0.731805 Mn\n0.737126 0.749883 0.570166 O\n0.777844 0.994427 0.323455 O\n0.843305 0.252905 0.096978 O\n0.656695 0.252905 0.596978 O\n0.722156 0.994427 0.823455 O\n0.762874 0.749883 0.070166 O\n0.237126 0.249883 0.929834 O\n0.277844 0.494427 0.176545 O\n0.343305 0.752905 0.403022 O\n0.156695 0.752905 0.903022 O\n0.222156 0.494427 0.676545 O\n0.262874 0.249883 0.429834 O\n0.783105 0.498289 0.345133 F\n0.716895 0.498289 0.845133 F\n0.283105 0.998289 0.154867 F\n0.216895 0.998289 0.654867 F\n",
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{
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{
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{
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"structure_string": "Sr1 Li2 Sn1\n1.0\n0.000000 3.594870 3.594870\n3.594870 0.000000 3.594870\n3.594870 3.594870 0.000000\nSr Li Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Sn\n",
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"id": "mp-16307",
"created_at": "2022-09-04T14:45:35.132730Z",
"structure_string": "Sr2 Mg1 Ir1 O6\n1.0\n0.000000 3.986493 3.986493\n3.986493 0.000000 3.986493\n3.986493 3.986493 0.000000\nSr Mg Ir O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ir\n0.743828 0.743828 0.256172 O\n0.743828 0.256172 0.743828 O\n0.256172 0.743828 0.256172 O\n0.743828 0.256172 0.256172 O\n0.256172 0.256172 0.743828 O\n0.256172 0.743828 0.743828 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Ir",
"O"
],
"chemical_system": "Ir-Mg-O-Sr",
"density": 6.392207166405311,
"density_atomic": 0.07892180090896742,
"volume": 126.70770160876752,
"volume_molar": 7.630516144640765,
"formula_full": "Sr2 Mg1 Ir1 O6",
"formula_reduced": "Sr2MgIrO6",
"formula_anonymous": "ABC2D6",
"energy": -68.27478133,
"energy_per_atom": -6.827478133,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.15278133,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5032785,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.023000Z",
"spacegroup": 225
}
]
}