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{
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{
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"created_at": "2022-09-04T14:48:15.283819Z",
"structure_string": "Li2 La2 Nd2 Sb2 O12\n1.0\n5.615039 0.000000 0.000000\n0.039059 5.793148 0.000000\n0.048601 0.002661 8.044352\nLi La Nd Sb O\n2 2 2 2 12\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.985468 0.051249 0.248700 La\n0.014532 0.948751 0.751300 La\n0.515419 0.554708 0.250996 Nd\n0.484581 0.445292 0.749004 Nd\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.106056 0.469649 0.261834 O\n0.212578 0.195409 0.951454 O\n0.192691 0.215844 0.556359 O\n0.313788 0.714289 0.942656 O\n0.285960 0.691321 0.553179 O\n0.403074 0.960599 0.238959 O\n0.596926 0.039401 0.761041 O\n0.714040 0.308679 0.446821 O\n0.686212 0.285711 0.057344 O\n0.807309 0.784156 0.443641 O\n0.787422 0.804591 0.048546 O\n0.893944 0.530351 0.738166 O\n",
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{
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"structure_string": "Sr2 Ca2 Ni2 W2 O12\n1.0\n-5.569253 -0.000004 0.002563\n-0.012779 0.000003 -7.896755\n-0.000004 -5.652672 -0.000001\nSr Ca Ni W O\n2 2 2 2 12\ndirect\n0.994682 0.249525 0.531085 Sr\n0.494677 0.749525 0.968913 Sr\n0.010170 0.753123 0.451269 Ca\n0.510170 0.253122 0.048731 Ca\n0.500088 0.500219 0.502446 Ni\n0.000078 0.000213 0.997559 Ni\n0.499861 0.999272 0.500652 W\n0.999864 0.499278 0.999350 W\n0.791008 0.462201 0.272451 O\n0.291007 0.962208 0.227546 O\n0.191881 0.544766 0.716198 O\n0.691881 0.044760 0.783801 O\n0.715498 0.458030 0.803824 O\n0.215499 0.958025 0.696177 O\n0.273896 0.532493 0.209646 O\n0.773893 0.032498 0.290352 O\n0.936509 0.741145 0.024866 O\n0.436508 0.241146 0.475146 O\n0.086414 0.259225 0.983723 O\n0.586414 0.759225 0.516265 O\n",
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"formula_reduced": "BaSrTbTiO6",
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"energy": -158.01321926,
"energy_per_atom": -7.900660963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.76921926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.535000Z",
"spacegroup": 2
},
{
"id": "mp-1518314",
"created_at": "2022-09-04T14:47:27.080529Z",
"structure_string": "Sr4 Ca4 Nd4 Sb4 O24\n1.0\n8.440330 0.000000 0.000000\n0.000000 8.437001 0.000000\n0.000000 0.000000 8.428671\nSr Ca Nd Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.750386 0.752240 0.750397 Nd\n0.249614 0.247760 0.750397 Nd\n0.249614 0.752240 0.249603 Nd\n0.750386 0.247760 0.249603 Nd\n0.250713 0.247538 0.249636 Sb\n0.749287 0.752462 0.249636 Sb\n0.749287 0.247538 0.750364 Sb\n0.250713 0.752462 0.750364 Sb\n0.020607 0.194137 0.291659 O\n0.979393 0.805863 0.291659 O\n0.979393 0.194137 0.708341 O\n0.020607 0.805863 0.708341 O\n0.294676 0.018855 0.196628 O\n0.294676 0.981145 0.803372 O\n0.705324 0.981145 0.196628 O\n0.705324 0.018855 0.803372 O\n0.201788 0.283515 0.019471 O\n0.798212 0.283515 0.980529 O\n0.201788 0.716485 0.980529 O\n0.798212 0.716485 0.019471 O\n0.481750 0.295198 0.216896 O\n0.518250 0.704802 0.216896 O\n0.518250 0.295198 0.783104 O\n0.481750 0.704802 0.783104 O\n0.214179 0.480161 0.292236 O\n0.214179 0.519839 0.707764 O\n0.785821 0.519839 0.292236 O\n0.785821 0.480161 0.707764 O\n0.294548 0.213966 0.481275 O\n0.705452 0.213966 0.518725 O\n0.294548 0.786034 0.518725 O\n0.705452 0.786034 0.481275 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Nd",
"Sb",
"O"
],
"chemical_system": "Ca-Nd-O-Sb-Sr",
"density": 5.41912751559267,
"density_atomic": 0.06664281931941103,
"volume": 600.2147029267295,
"volume_molar": 9.036443568115875,
"formula_full": "Sr4 Ca4 Nd4 Sb4 O24",
"formula_reduced": "SrCaNdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -287.64023227,
"energy_per_atom": -7.191005806750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.15223227,
"band_gap": 3.427,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.789000Z",
"spacegroup": 16
}
]
}