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{
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{
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{
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{
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"structure_string": "Y2 O4\n1.0\n3.069048 3.083950 0.000000\n3.069048 -3.083950 0.000000\n-3.055652 0.000000 -5.821488\nY O\n2 4\ndirect\n0.122622 0.877378 0.250000 Y\n0.877378 0.122622 0.750000 Y\n0.670939 0.945615 0.347708 O\n0.054385 0.329061 0.152292 O\n0.329061 0.054385 0.652292 O\n0.945615 0.670939 0.847708 O\n",
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{
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{
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{
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{
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"structure_string": "Li8 Cr6 Ni2 O16\n1.0\n5.126377 0.000000 0.000000\n-1.713147 5.636132 0.000000\n-0.840617 -3.308919 10.058703\nLi Cr Ni O\n8 6 2 16\ndirect\n0.000000 0.500000 0.000000 Li\n0.000606 0.868534 0.754247 Li\n0.999394 0.131466 0.245753 Li\n0.000447 0.750100 0.500009 Li\n0.000000 0.000000 0.000000 Li\n0.003991 0.380927 0.750809 Li\n0.996009 0.619073 0.249191 Li\n0.999553 0.249900 0.499991 Li\n0.501039 0.939250 0.373821 Cr\n0.500985 0.190156 0.877566 Cr\n0.500485 0.563136 0.626750 Cr\n0.499015 0.809844 0.122434 Cr\n0.499515 0.436864 0.373250 Cr\n0.498961 0.060750 0.626179 Cr\n0.499154 0.687712 0.874821 Ni\n0.500846 0.312288 0.125179 Ni\n0.275717 0.098442 0.439337 O\n0.730290 0.277374 0.315605 O\n0.277308 0.346868 0.935697 O\n0.732763 0.521200 0.807903 O\n0.724283 0.901558 0.560663 O\n0.269710 0.722626 0.684395 O\n0.279334 0.970561 0.189223 O\n0.732951 0.145673 0.056489 O\n0.278900 0.599048 0.439969 O\n0.724348 0.776673 0.308917 O\n0.267049 0.854327 0.943511 O\n0.720666 0.029439 0.810777 O\n0.275652 0.223327 0.691083 O\n0.267237 0.478800 0.192097 O\n0.721100 0.400952 0.560031 O\n0.722692 0.653132 0.064303 O\n",
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"energy_per_atom": -6.3373757053125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.72802257,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2556193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.911000Z",
"spacegroup": 2
},
{
"id": "mp-1226673",
"created_at": "2022-09-04T14:43:44.320208Z",
"structure_string": "Ce1 Zn1 Ni4\n1.0\n2.502682 -4.334772 0.000000\n2.502682 4.334772 0.000000\n0.000000 0.000000 3.916891\nCe Zn Ni\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.000000 Zn\n0.666667 0.333333 0.000000 Ni\n0.995452 0.497726 0.500000 Ni\n0.502274 0.497726 0.500000 Ni\n0.502274 0.004548 0.500000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Zn",
"Ni"
],
"chemical_system": "Ce-Ni-Zn",
"density": 8.603060772395558,
"density_atomic": 0.07060051013939776,
"volume": 84.98522161034319,
"volume_molar": 8.52988278428801,
"formula_full": "Ce1 Zn1 Ni4",
"formula_reduced": "CeZnNi4",
"formula_anonymous": "ABC4",
"energy": -32.33218344,
"energy_per_atom": -5.38869724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.33218344,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0695015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.674000Z",
"spacegroup": 187
}
]
}