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{
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{
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{
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{
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"structure_string": "Sr2 La2 Fe2 Ru2 O12\n1.0\n5.638688 0.000000 0.000000\n0.000000 5.634577 0.000000\n0.000000 5.617743 7.927011\nSr La Fe Ru O\n2 2 2 2 12\ndirect\n0.275831 0.755714 0.249455 Sr\n0.724169 0.755714 0.749455 Sr\n0.784621 0.239931 0.249736 La\n0.215379 0.239931 0.749736 La\n0.252730 0.499897 0.999849 Fe\n0.747270 0.499897 0.499849 Fe\n0.251127 0.000126 0.500060 Ru\n0.748873 0.000126 0.000060 Ru\n0.741145 0.667755 0.249505 O\n0.468219 0.237972 0.541707 O\n0.469392 0.825293 0.957638 O\n0.980131 0.189327 0.539331 O\n0.978203 0.768429 0.961861 O\n0.235033 0.315555 0.250859 O\n0.258855 0.667755 0.749505 O\n0.531781 0.237972 0.041707 O\n0.530608 0.825293 0.457638 O\n0.019869 0.189327 0.039331 O\n0.021797 0.768429 0.461861 O\n0.764967 0.315555 0.750859 O\n",
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{
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"id": "mp-1522656",
"created_at": "2022-09-04T14:39:47.896653Z",
"structure_string": "Ba2 Sr2 Tb2 Ti2 O12\n1.0\n5.962311 -0.006176 -0.003868\n-0.006285 5.950128 -0.002440\n-0.005557 -0.003533 8.429645\nBa Sr Tb Ti O\n2 2 2 2 12\ndirect\n0.500730 0.503704 0.250005 Ba\n0.499270 0.496296 0.749995 Ba\n0.000078 0.004144 0.250148 Sr\n-0.000078 0.995856 0.749852 Sr\n0.000000 0.500000 -0.000000 Tb\n0.500000 -0.000000 0.500000 Tb\n0.500000 -0.000000 -0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.248194 0.216238 0.984728 O\n0.244027 0.723224 0.514352 O\n0.751806 0.783762 0.015272 O\n0.755973 0.276776 0.485648 O\n0.277268 0.755603 0.985280 O\n0.215861 0.247749 0.514777 O\n0.722732 0.244397 0.014720 O\n0.784139 0.752251 0.485223 O\n0.467567 0.998815 0.233718 O\n0.025583 0.497310 0.266200 O\n0.532433 0.001185 0.766282 O\n0.974418 0.502690 0.733800 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Tb",
"Ti",
"O"
],
"chemical_system": "Ba-O-Sr-Tb-Ti",
"density": 5.860654572595467,
"density_atomic": 0.06687757422934543,
"volume": 299.0539090340411,
"volume_molar": 9.004723675156155,
"formula_full": "Ba2 Sr2 Tb2 Ti2 O12",
"formula_reduced": "BaSrTbTiO6",
"formula_anonymous": "ABCDE6",
"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-1516222",
"created_at": "2022-09-04T14:41:14.585033Z",
"structure_string": "Ba1 Sr1 Nd1 V1 O6\n1.0\n-0.000000 -4.221031 -4.221031\n4.221031 0.000000 -4.221031\n4.221031 -4.221031 0.000000\nBa Sr Nd V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 V\n0.726148 0.273852 0.273852 O\n0.273852 0.726148 0.726148 O\n0.726148 0.273852 0.726148 O\n0.273852 0.726148 0.273852 O\n0.726148 0.726148 0.273852 O\n0.273852 0.273852 0.726148 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Nd",
"V",
"O"
],
"chemical_system": "Ba-Nd-O-Sr-V",
"density": 5.697967546544067,
"density_atomic": 0.06648357724245413,
"volume": 150.41308567876433,
"volume_molar": 9.058087741034589,
"formula_full": "Ba1 Sr1 Nd1 V1 O6",
"formula_reduced": "BaSrNdVO6",
"formula_anonymous": "ABCDE6",
"energy": -77.69440558000001,
"energy_per_atom": -7.769440558000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.87240558,
"band_gap": 1.6403000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.504000Z",
"spacegroup": 216
}
]
}