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{
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"created_at": "2022-09-04T14:41:28.337805Z",
"structure_string": "Ba2 Sr2 In2 W2 O12\n1.0\n5.872549 -0.003305 0.000648\n-0.003338 5.868184 0.006348\n0.000886 0.008781 8.381548\nBa Sr In W O\n2 2 2 2 12\ndirect\n0.501225 0.505110 0.249865 Ba\n0.498775 0.494890 0.750135 Ba\n0.003079 0.006997 0.250112 Sr\n0.996921 0.993003 0.749888 Sr\n0.000000 0.500000 -0.000000 In\n0.500000 -0.000000 0.500000 In\n0.500000 -0.000000 -0.000000 W\n0.000000 0.500000 0.500000 W\n0.242025 0.218562 0.984142 O\n0.246686 0.730123 0.516643 O\n0.757975 0.781438 0.015858 O\n0.753314 0.269877 0.483357 O\n0.268780 0.750338 0.980240 O\n0.220334 0.239068 0.519166 O\n0.731220 0.249662 0.019760 O\n0.779666 0.760932 0.480834 O\n0.458512 0.001576 0.242861 O\n0.029190 0.497123 0.256925 O\n0.541488 0.998424 0.757139 O\n0.970810 0.502877 0.743075 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Sr",
"In",
"W",
"O"
],
"chemical_system": "Ba-In-O-Sr-W",
"density": 7.1242231004399965,
"density_atomic": 0.06924302354920382,
"volume": 288.8377626344996,
"volume_molar": 8.697108316942126,
"formula_full": "Ba2 Sr2 In2 W2 O12",
"formula_reduced": "BaSrInWO6",
"formula_anonymous": "ABCDE6",
"energy": -150.37334164,
"energy_per_atom": -7.518667082,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.25334164,
"band_gap": 2.0993000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.024000Z",
"spacegroup": 2
},
{
"id": "mp-1516727",
"created_at": "2022-09-04T14:41:36.143169Z",
"structure_string": "Ba1 Eu1 Dy1 V1 O6\n1.0\n-0.000000 -4.237565 -4.237565\n4.237565 0.000000 -4.237565\n4.237565 -4.237565 -0.000000\nBa Eu Dy V O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 V\n0.731267 0.268733 0.268733 O\n0.268733 0.731267 0.731267 O\n0.731267 0.268733 0.731267 O\n0.268733 0.731267 0.268733 O\n0.731267 0.731267 0.268733 O\n0.268733 0.268733 0.731267 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Eu",
"Dy",
"V",
"O"
],
"chemical_system": "Ba-Dy-Eu-O-V",
"density": 6.532812666977628,
"density_atomic": 0.0657083989980204,
"volume": 152.18754607460866,
"volume_molar": 9.164948243802788,
"formula_full": "Ba1 Eu1 Dy1 V1 O6",
"formula_reduced": "BaEuDyVO6",
"formula_anonymous": "ABCDE6",
"energy": -86.77174146,
"energy_per_atom": -8.677174146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.94974146,
"band_gap": 0.0907,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9375644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.109000Z",
"spacegroup": 216
}
]
}