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{
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{
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{
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{
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{
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"structure_string": "Li8 Ni4 P8 O32\n1.0\n10.369196 0.000000 0.000000\n0.000000 8.211600 0.000000\n0.000000 1.986984 8.066586\nLi Ni P O\n8 4 8 32\ndirect\n0.169939 0.605245 0.164330 Li\n0.330102 0.609898 0.648851 Li\n0.830102 0.390102 0.351149 Li\n0.431680 0.550127 0.970908 Li\n0.669939 0.394755 0.835670 Li\n0.850818 0.644827 0.579986 Li\n0.350818 0.355173 0.420014 Li\n0.931680 0.449873 0.029092 Li\n0.334431 0.089116 0.163845 Ni\n0.656299 0.897463 0.337627 Ni\n0.834431 0.910884 0.836155 Ni\n0.156299 0.102537 0.662373 Ni\n0.582806 0.276177 0.215035 P\n0.099153 0.233534 0.292571 P\n0.903180 0.764585 0.204528 P\n0.911546 0.285300 0.720694 P\n0.403180 0.235415 0.795472 P\n0.599153 0.766466 0.707429 P\n0.411546 0.714700 0.279306 P\n0.082806 0.723823 0.784965 P\n0.886742 0.911514 0.049785 O\n0.103261 0.088569 0.454418 O\n0.557658 0.759023 0.244963 O\n0.841087 0.122299 0.701686 O\n0.961412 0.280357 0.237228 O\n0.589244 0.405193 0.048628 O\n0.544327 0.262589 0.743611 O\n0.176591 0.383278 0.320067 O\n0.143700 0.651665 0.649998 O\n0.667233 0.835733 0.846193 O\n0.356835 0.652011 0.134725 O\n0.854158 0.598817 0.169933 O\n0.824702 0.806384 0.350954 O\n0.436659 0.233688 0.258931 O\n0.936659 0.766312 0.741069 O\n0.167233 0.164267 0.153807 O\n0.894740 0.418387 0.559355 O\n0.044327 0.737411 0.256389 O\n0.643700 0.348335 0.350002 O\n0.057658 0.240977 0.755037 O\n0.655655 0.114228 0.203166 O\n0.856835 0.347989 0.865275 O\n0.676591 0.616722 0.679933 O\n0.089244 0.594807 0.951372 O\n0.461412 0.719643 0.762772 O\n0.603261 0.911431 0.545582 O\n0.324702 0.193616 0.649046 O\n0.394740 0.581613 0.440645 O\n0.386742 0.088486 0.950215 O\n0.354158 0.401183 0.830067 O\n0.341087 0.877701 0.298314 O\n0.155655 0.885772 0.796834 O\n",
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"id": "mp-29579",
"created_at": "2022-09-04T14:45:26.529175Z",
"structure_string": "Sc7 N1 Cl12\n1.0\n4.803069 -6.568867 0.000000\n4.803069 6.568867 0.000000\n-4.180773 0.000000 6.981449\nSc N Cl\n7 1 12\ndirect\n0.298293 0.028143 0.098888 Sc\n0.028143 0.098888 0.298293 Sc\n0.098888 0.298293 0.028143 Sc\n0.701707 0.971857 0.901112 Sc\n0.971857 0.901112 0.701707 Sc\n0.901112 0.701707 0.971857 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 N\n0.458544 0.380897 0.155000 Cl\n0.380897 0.155000 0.458544 Cl\n0.155000 0.458544 0.380897 Cl\n0.541456 0.619103 0.845000 Cl\n0.619103 0.845000 0.541456 Cl\n0.845000 0.541456 0.619103 Cl\n0.221923 0.689642 0.076010 Cl\n0.076010 0.221923 0.689642 Cl\n0.689642 0.076010 0.221923 Cl\n0.778077 0.310358 0.923990 Cl\n0.923990 0.778077 0.310358 Cl\n0.310358 0.923990 0.778077 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sc",
"N",
"Cl"
],
"chemical_system": "Cl-N-Sc",
"density": 2.8425807274523494,
"density_atomic": 0.04539887967269493,
"volume": 440.5395054721793,
"volume_molar": 13.264954561471269,
"formula_full": "Sc7 N1 Cl12",
"formula_reduced": "Sc7NCl12",
"formula_anonymous": "AB7C12",
"energy": -121.27423265000002,
"energy_per_atom": -6.0637116325000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.54523265,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.413000Z",
"spacegroup": 148
}
]
}