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{
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{
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"formula_full": "Ba4 Ca4 Pr4 Sb4 O24",
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{
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"structure_string": "Ba2 Ca2 La2 Bi2 O12\n1.0\n6.084874 0.004638 0.025000\n0.011336 6.221848 -0.030327\n0.046123 -0.032226 8.743857\nBa Ca La Bi O\n2 2 2 2 12\ndirect\n0.992515 0.042276 0.250605 Ba\n0.007485 0.957724 0.749395 Ba\n0.511015 0.547001 0.252767 Ca\n0.488985 0.452999 0.747233 Ca\n0.500000 0.000000 0.000000 La\n-0.000000 0.500000 0.500000 La\n-0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.190223 0.217880 0.950952 O\n0.322001 0.709600 0.561705 O\n0.809777 0.782120 0.049048 O\n0.677999 0.290400 0.438295 O\n0.285921 0.684045 0.930862 O\n0.216531 0.196395 0.541143 O\n0.714079 0.315955 0.069138 O\n0.783469 0.803605 0.458857 O\n0.421384 0.931779 0.263666 O\n0.126321 0.483709 0.233535 O\n0.578616 0.068221 0.736334 O\n0.873679 0.516291 0.766465 O\n",
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"formula_full": "Ba2 Ca2 La2 Bi2 O12",
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{
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"structure_string": "Sr2 La2 Eu2 Nb2 O12\n1.0\n5.970510 0.000000 0.000000\n0.000000 5.970510 0.000000\n0.000000 0.000000 8.746482\nSr La Eu Nb O\n2 2 2 2 12\ndirect\n0.500000 0.500000 -0.000000 Sr\n0.000000 0.000000 -0.000000 Sr\n0.500000 -0.000000 0.749852 La\n-0.000000 0.500000 0.250148 La\n0.500000 0.500000 0.500000 Eu\n-0.000000 0.000000 0.500000 Eu\n0.500000 -0.000000 0.251418 Nb\n-0.000000 0.500000 0.748582 Nb\n0.500000 -0.000000 0.018215 O\n0.000000 0.500000 0.981785 O\n0.500000 0.000000 0.483875 O\n-0.000000 0.500000 0.516125 O\n0.694928 0.649731 0.747366 O\n0.305072 0.350269 0.747366 O\n0.850269 0.194928 0.747366 O\n0.149731 0.805072 0.747366 O\n0.805072 0.149731 0.252634 O\n0.194928 0.850269 0.252634 O\n0.649731 0.694928 0.252634 O\n0.350269 0.305072 0.252634 O\n",
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{
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"structure_string": "Ba1 La1 Eu1 W1 O6\n1.0\n0.000000 -4.343473 -4.343473\n4.343473 -0.000000 -4.343473\n4.343473 -4.343473 -0.000000\nBa La Eu W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n-0.000000 -0.000000 -0.000000 La\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 W\n0.729413 0.270587 0.270587 O\n0.270587 0.729413 0.729413 O\n0.729413 0.270587 0.729413 O\n0.270587 0.729413 0.270587 O\n0.729413 0.729413 0.270587 O\n0.270587 0.270587 0.729413 O\n",
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"structure_string": "Ba4 Gd4 In4 W4 O24\n1.0\n8.529074 0.000000 0.000000\n0.000000 8.548589 0.000000\n0.000000 0.000000 8.517233\nBa Gd In W O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.000000 Ba\n0.750000 0.750000 0.750000 Gd\n0.250000 0.250000 0.750000 Gd\n0.250000 0.750000 0.250000 Gd\n0.750000 0.250000 0.250000 Gd\n-0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.000000 In\n-0.000000 0.000000 0.500000 In\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.020642 0.233218 0.254879 O\n0.979358 0.766782 0.254879 O\n0.979358 0.233218 0.745121 O\n0.020642 0.766782 0.745121 O\n0.265909 0.020978 0.243052 O\n0.265909 0.979022 0.756948 O\n0.734091 0.979022 0.243052 O\n0.734091 0.020978 0.756948 O\n0.230182 0.255615 0.019727 O\n0.769818 0.255615 0.980273 O\n0.230182 0.744385 0.980273 O\n0.769818 0.744385 0.019727 O\n0.479358 0.266782 0.245121 O\n0.520642 0.733218 0.245121 O\n0.520642 0.266782 0.754879 O\n0.479358 0.733218 0.754879 O\n0.234091 0.479022 0.256948 O\n0.234091 0.520978 0.743052 O\n0.765909 0.520978 0.256948 O\n0.765909 0.479022 0.743052 O\n0.269818 0.244385 0.480273 O\n0.730182 0.244385 0.519727 O\n0.269818 0.755615 0.519727 O\n0.730182 0.755615 0.480273 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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],
"chemical_system": "Ba-Gd-In-O-W",
"density": 7.3718976261896145,
"density_atomic": 0.06441175661550758,
"volume": 621.004644210708,
"volume_molar": 9.349443450126506,
"formula_full": "Ba4 Gd4 In4 W4 O24",
"formula_reduced": "BaGdInWO6",
"formula_anonymous": "ABCDE6",
"energy": -353.6501402800001,
"energy_per_atom": -8.841253507000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.41014028,
"band_gap": 1.2633000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.799000Z",
"spacegroup": 48
},
{
"id": "mp-1517363",
"created_at": "2022-09-04T14:43:20.984994Z",
"structure_string": "Na1 Sr1 Ca1 Mn1 O6\n1.0\n-0.000000 -4.122374 -4.122374\n4.122374 0.000000 -4.122374\n4.122374 -4.122374 -0.000000\nNa Sr Ca Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Mn\n0.728157 0.271843 0.271843 O\n0.271843 0.728157 0.728157 O\n0.728157 0.271843 0.728157 O\n0.271843 0.728157 0.271843 O\n0.728157 0.728157 0.271843 O\n0.271843 0.271843 0.728157 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-Na-O-Sr",
"density": 3.5747053858039077,
"density_atomic": 0.07137199449207837,
"volume": 140.11097869921383,
"volume_molar": 8.437680357480273,
"formula_full": "Na1 Sr1 Ca1 Mn1 O6",
"formula_reduced": "NaSrCaMnO6",
"formula_anonymous": "ABCDE6",
"energy": -64.05733207,
"energy_per_atom": -6.405733207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.26733207,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.728000Z",
"spacegroup": 216
}
]
}