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{
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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": "Zr4 Cr4 Fe4\n1.0\n-2.540389 -4.346258 0.000000\n-5.034594 -0.026663 0.000000\n0.000000 0.000000 -8.094804\nZr Cr Fe\n4 4 4\ndirect\n0.333532 0.333548 0.560848 Zr\n0.665866 0.665902 0.436560 Zr\n0.665866 0.665902 0.063440 Zr\n0.333532 0.333548 0.939152 Zr\n0.000246 0.000195 0.503402 Cr\n0.000246 0.000195 0.996598 Cr\n0.831353 0.338985 0.750000 Cr\n0.339007 0.831350 0.750000 Cr\n0.828922 0.828940 0.750000 Fe\n0.167304 0.665128 0.250000 Fe\n0.665123 0.167303 0.250000 Fe\n0.169002 0.169005 0.250000 Fe\n",
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{
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{
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{
"id": "mp-1215355",
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"structure_string": "Zr4 Cr4 Ni4\n1.0\n2.499937 -4.432013 0.000000\n2.499937 4.432013 0.000000\n0.000000 0.000000 7.971563\nZr Cr Ni\n4 4 4\ndirect\n0.334284 0.665716 0.191517 Zr\n0.665240 0.334760 0.311182 Zr\n0.665240 0.334760 0.688818 Zr\n0.334284 0.665716 0.808483 Zr\n0.006979 0.993021 0.241335 Cr\n0.006979 0.993021 0.758665 Cr\n0.828088 0.670992 0.000000 Cr\n0.329008 0.171912 0.000000 Cr\n0.824041 0.175959 0.000000 Ni\n0.168349 0.329662 0.500000 Ni\n0.670338 0.831651 0.500000 Ni\n0.167120 0.832880 0.500000 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"Ni"
],
"chemical_system": "Cr-Ni-Zr",
"density": 7.592256594871095,
"density_atomic": 0.06793251256030793,
"volume": 176.64590264266837,
"volume_molar": 8.864887419928376,
"formula_full": "Zr4 Cr4 Ni4",
"formula_reduced": "ZrCrNi",
"formula_anonymous": "ABC",
"energy": -98.16705145999998,
"energy_per_atom": -8.180587621666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.16705145999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0172422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.773000Z",
"spacegroup": 38
},
{
"id": "mp-755055",
"created_at": "2022-09-04T14:47:10.759290Z",
"structure_string": "Zr4 Cr4 O12\n1.0\n4.953036 0.000014 0.000010\n0.000016 5.382382 0.000023\n0.000019 0.000040 9.349989\nZr Cr O\n4 4 12\ndirect\n0.047097 0.953069 0.749996 Zr\n0.452919 0.453053 0.749996 Zr\n0.547084 0.546952 0.250004 Zr\n0.952910 0.046933 0.250002 Zr\n0.999997 0.499999 0.500001 Cr\n0.499991 0.999994 0.500001 Cr\n0.999987 0.500001 0.999997 Cr\n0.500016 0.000001 0.999994 Cr\n0.184520 0.375541 0.250000 O\n0.315473 0.875544 0.250001 O\n0.684521 0.124465 0.749999 O\n0.815484 0.624455 0.749998 O\n0.210777 0.218149 0.601151 O\n0.210782 0.218159 0.898855 O\n0.289219 0.718150 0.601154 O\n0.289222 0.718152 0.898855 O\n0.710779 0.281842 0.101145 O\n0.710780 0.281846 0.398850 O\n0.789217 0.781847 0.101147 O\n0.789224 0.781846 0.398853 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"O"
],
"chemical_system": "Cr-O-Zr",
"density": 5.095437039969209,
"density_atomic": 0.08023666955259133,
"volume": 249.26258918175745,
"volume_molar": 7.505471991272983,
"formula_full": "Zr4 Cr4 O12",
"formula_reduced": "ZrCrO3",
"formula_anonymous": "ABC3",
"energy": -192.00054543,
"energy_per_atom": -9.6000272715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.76054543,
"band_gap": 1.3886000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.721000Z",
"spacegroup": 62
}
]
}