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{
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{
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"formula_full": "Ba2 Sr2 Pr2 V2 O12",
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{
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"formula_full": "K1 Ce1 V1 W1 O6",
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{
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"structure_string": "Ba2 Sr2 La2 V2 O12\n1.0\n5.986296 -0.016944 -0.032845\n-0.021312 5.988386 -0.038689\n-0.052141 -0.059349 8.467767\nBa Sr La V O\n2 2 2 2 12\ndirect\n0.505447 0.524173 0.249643 Ba\n0.494553 0.475827 0.750357 Ba\n0.992550 0.036378 0.253696 Sr\n0.007450 0.963622 0.746304 Sr\n0.000000 0.500000 0.000000 La\n0.500000 -0.000000 0.500000 La\n0.500000 -0.000000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.245925 0.191831 0.959601 O\n0.251573 0.694760 0.529837 O\n0.754075 0.808169 0.040399 O\n0.748427 0.305240 0.470163 O\n0.306436 0.747388 0.964260 O\n0.185925 0.238626 0.537137 O\n0.693564 0.252612 0.035740 O\n0.814075 0.761374 0.462863 O\n0.424124 0.996716 0.222360 O\n0.057228 0.473275 0.277370 O\n0.575876 0.003284 0.777640 O\n0.942772 0.526725 0.722630 O\n",
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{
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"structure_string": "Na1 Ca1 Nb1 Sn1 O6\n1.0\n-0.000000 -4.038062 -4.038062\n4.038062 0.000000 -4.038062\n4.038062 -4.038062 -0.000000\nNa Ca Nb Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Ca\n-0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Sn\n0.753385 0.246615 0.246615 O\n0.246615 0.753385 0.753385 O\n0.753385 0.246615 0.753385 O\n0.246615 0.753385 0.246615 O\n0.753385 0.753385 0.246615 O\n0.246615 0.246615 0.753385 O\n",
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{
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"structure_string": "Ca1 La1 Pr1 Mn1 O6\n1.0\n0.000000 -4.030363 -4.030363\n4.030363 0.000000 -4.030363\n4.030363 -4.030363 0.000000\nCa La Pr Mn O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 La\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Mn\n0.733237 0.266763 0.266763 O\n0.266763 0.733237 0.733237 O\n0.733237 0.266763 0.733237 O\n0.266763 0.733237 0.266763 O\n0.733237 0.733237 0.266763 O\n0.266763 0.266763 0.733237 O\n",
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"structure_string": "Sr1 Li1 Sn1 Sb1 O6\n1.0\n0.000000 -4.027637 -4.027637\n4.027637 -0.000000 -4.027637\n4.027637 -4.027637 0.000000\nSr Li Sn Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Sn\n-0.000000 -0.000000 -0.000000 Sb\n0.754215 0.245785 0.245785 O\n0.245785 0.754215 0.754215 O\n0.754215 0.245785 0.754215 O\n0.245785 0.754215 0.245785 O\n0.754215 0.754215 0.245785 O\n0.245785 0.245785 0.754215 O\n",
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"id": "mp-1520540",
"created_at": "2022-09-04T14:44:49.911949Z",
"structure_string": "Ba1 Sr1 La1 V1 O6\n1.0\n-0.000000 -4.252429 -4.252429\n4.252429 0.000000 -4.252429\n4.252429 -4.252429 -0.000000\nBa Sr La V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 -0.000000 La\n0.500000 0.500000 0.500000 V\n0.724576 0.275424 0.275424 O\n0.275424 0.724576 0.724576 O\n0.724576 0.275424 0.724576 O\n0.275424 0.724576 0.275424 O\n0.724576 0.724576 0.275424 O\n0.275424 0.275424 0.724576 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"La",
"V",
"O"
],
"chemical_system": "Ba-La-O-Sr-V",
"density": 5.51506441139066,
"density_atomic": 0.06502177047178596,
"volume": 153.79464335470792,
"volume_molar": 9.261729904160498,
"formula_full": "Ba1 Sr1 La1 V1 O6",
"formula_reduced": "BaSrLaVO6",
"formula_anonymous": "ABCDE6",
"energy": -77.92071719,
"energy_per_atom": -7.792071719000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.09871719,
"band_gap": 1.7237999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.053000Z",
"spacegroup": 216
}
]
}