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{
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{
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{
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"structure_string": "La2 V1 Re1 O6\n1.0\n0.000000 4.006840 4.006840\n4.006840 0.000000 4.006840\n4.006840 4.006840 0.000000\nLa V Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 La\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Re\n0.251450 0.251450 0.748550 O\n0.748550 0.748550 0.251450 O\n0.251450 0.748550 0.748550 O\n0.748550 0.251450 0.251450 O\n0.251450 0.748550 0.251450 O\n0.748550 0.251450 0.748550 O\n",
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{
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"structure_string": "Sr2 Li2 Ta4 O12 F2\n1.0\n-3.710337 3.763242 5.267826\n3.710337 -3.763242 5.267826\n3.710337 3.763242 -5.267826\nSr Li Ta O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.063512 0.930541 0.745370 O\n0.071113 0.321113 0.750000 O\n0.063512 0.318142 0.132971 O\n0.685171 0.930541 0.367029 O\n0.936488 0.069459 0.254630 O\n0.688605 0.938605 0.750000 O\n0.928887 0.678887 0.250000 O\n0.685171 0.318142 0.754630 O\n0.936488 0.681858 0.867029 O\n0.314829 0.069459 0.632971 O\n0.314829 0.681858 0.245370 O\n0.311395 0.061395 0.250000 O\n0.600630 0.350630 0.250000 F\n0.399370 0.649370 0.750000 F\n",
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{
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"density": 12.359050163940552,
"density_atomic": 0.059621051606417896,
"volume": 67.09039663381954,
"volume_molar": 10.100695304327285,
"formula_full": "Hf1 Sn1 Ru2",
"formula_reduced": "HfSnRu2",
"formula_anonymous": "ABC2",
"energy": -35.06916021,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:18.275000Z",
"spacegroup": 225
},
{
"id": "mp-1096935",
"created_at": "2022-09-04T14:39:15.434043Z",
"structure_string": "Cr6 N12\n1.0\n2.766522 6.845839 0.000000\n-2.766522 6.845839 0.000000\n0.000000 0.844961 4.872199\nCr N\n6 12\ndirect\n0.085559 0.253037 0.710034 Cr\n0.746963 0.914441 0.789966 Cr\n0.914441 0.746963 0.289966 Cr\n0.253037 0.085559 0.210034 Cr\n0.575238 0.424762 0.250000 Cr\n0.424762 0.575238 0.750000 Cr\n0.234406 0.957067 0.523587 N\n0.042933 0.765594 0.976413 N\n0.765594 0.042933 0.476413 N\n0.957067 0.234406 0.023587 N\n0.435491 0.706276 0.034743 N\n0.293724 0.564509 0.465257 N\n0.564509 0.293724 0.965257 N\n0.706276 0.435491 0.534743 N\n0.372585 0.114798 0.800173 N\n0.885202 0.627415 0.699827 N\n0.627415 0.885202 0.199827 N\n0.114798 0.372585 0.300173 N\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 4.319426425550915,
"density_atomic": 0.09753414511821921,
"volume": 184.55075377123114,
"volume_molar": 6.174392314302526,
"formula_full": "Cr6 N12",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
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"energy_uncorrected": -153.47926703,
"band_gap": 0.0,
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"total_magnetization": 3.41e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.058000Z",
"spacegroup": 15
}
]
}