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{
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{
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"structure_string": "Ta2 Zn4 Cr2 O12\n1.0\n7.672654 0.000000 0.000000\n0.000000 5.238591 0.000000\n0.000000 0.073639 5.320311\nTa Zn Cr O\n2 4 2 12\ndirect\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.750000 0.012845 0.018591 Zn\n0.750000 0.507610 0.547356 Zn\n0.250000 0.492390 0.452644 Zn\n0.250000 0.987155 0.981409 Zn\n0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.436145 0.172637 0.181904 O\n0.564518 0.682491 0.321990 O\n0.563855 0.827363 0.818096 O\n0.064518 0.317509 0.678010 O\n0.250000 0.877519 0.562053 O\n0.435482 0.317509 0.678010 O\n0.935482 0.682491 0.321990 O\n0.063855 0.172637 0.181904 O\n0.750000 0.383759 0.921443 O\n0.936145 0.827363 0.818096 O\n0.250000 0.616241 0.078557 O\n0.750000 0.122481 0.437947 O\n",
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{
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"structure_string": "Ta2 Zn4 Cu2 O12\n1.0\n7.433383 0.000000 0.000000\n0.000000 5.393275 0.000000\n0.000000 1.124968 5.507264\nTa Zn Cu O\n2 4 2 12\ndirect\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.750000 0.967768 0.044369 Zn\n0.750000 0.488335 0.557974 Zn\n0.250000 0.511665 0.442026 Zn\n0.250000 0.032232 0.955631 Zn\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.441609 0.178267 0.159076 O\n0.574439 0.715481 0.350362 O\n0.558391 0.821733 0.840924 O\n0.074439 0.284519 0.649638 O\n0.250000 0.856063 0.536378 O\n0.425561 0.284519 0.649638 O\n0.925561 0.715481 0.350362 O\n0.058391 0.178267 0.159076 O\n0.750000 0.372056 0.927839 O\n0.941609 0.821733 0.840924 O\n0.250000 0.627944 0.072161 O\n0.750000 0.143937 0.463622 O\n",
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{
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.42128635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9969701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.491000Z",
"spacegroup": 11
},
{
"id": "mp-1323702",
"created_at": "2022-09-04T14:45:37.103923Z",
"structure_string": "Ta2 Zn4 Sb2 O12\n1.0\n8.001130 0.000000 0.000000\n0.000000 5.489382 0.000000\n0.000000 0.240459 5.533591\nTa Zn Sb O\n2 4 2 12\ndirect\n0.500000 0.000000 0.500000 Ta\n0.000000 0.000000 0.500000 Ta\n0.250000 0.517392 0.524260 Zn\n0.750000 0.482608 0.475740 Zn\n0.250000 0.022006 0.986010 Zn\n0.750000 0.977994 0.013990 Zn\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.570920 0.679252 0.633657 O\n0.929579 0.142418 0.808841 O\n0.070920 0.320748 0.366343 O\n0.429579 0.857582 0.191159 O\n0.570421 0.142418 0.808841 O\n0.070421 0.857582 0.191159 O\n0.750000 0.618989 0.128561 O\n0.929080 0.679252 0.633657 O\n0.250000 0.911190 0.623632 O\n0.429080 0.320748 0.366343 O\n0.250000 0.381011 0.871439 O\n0.750000 0.088810 0.376368 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ta",
"Zn",
"Sb",
"O"
],
"chemical_system": "O-Sb-Ta-Zn",
"density": 7.235715693905788,
"density_atomic": 0.08229020773800141,
"volume": 243.04228352025476,
"volume_molar": 7.318174209954012,
"formula_full": "Ta2 Zn4 Sb2 O12",
"formula_reduced": "TaZn2SbO6",
"formula_anonymous": "ABC2D6",
"energy": -139.20913967,
"energy_per_atom": -6.9604569835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.96513967,
"band_gap": 1.1301000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.181000Z",
"spacegroup": 11
}
]
}