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{
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{
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{
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{
"id": "mp-752429",
"created_at": "2022-09-04T14:40:24.173734Z",
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{
"id": "mp-1516651",
"created_at": "2022-09-04T14:40:24.183385Z",
"structure_string": "Ba4 Sr4 In4 Bi4 O24\n1.0\n8.503644 0.000000 0.000000\n0.000000 8.529757 0.000000\n0.000000 0.000000 8.494863\nBa Sr In Bi O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 -0.000000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.250000 In\n0.750000 0.250000 0.750000 In\n0.250000 0.750000 0.750000 In\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.997813 0.223126 0.277663 O\n0.002187 0.776874 0.277663 O\n0.002187 0.223126 0.722337 O\n0.997813 0.776874 0.722337 O\n0.282509 0.997292 0.212617 O\n0.282509 0.002708 0.787383 O\n0.717491 0.002708 0.212617 O\n0.717491 0.997292 0.787383 O\n0.213630 0.285149 0.997648 O\n0.786370 0.285149 0.002352 O\n0.213630 0.714851 0.002352 O\n0.786370 0.714851 0.997648 O\n0.502187 0.276874 0.222337 O\n0.497813 0.723126 0.222337 O\n0.497813 0.276874 0.777663 O\n0.502187 0.723126 0.777663 O\n0.217491 0.502708 0.287383 O\n0.217491 0.497292 0.712617 O\n0.782509 0.497292 0.287383 O\n0.782509 0.502708 0.712617 O\n0.286370 0.214851 0.502352 O\n0.713630 0.214851 0.497648 O\n0.286370 0.785149 0.497648 O\n0.713630 0.785149 0.502352 O\n",
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"formula_full": "Ba4 Sr4 In4 Bi4 O24",
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{
"id": "mp-1575674",
"created_at": "2022-09-04T14:40:23.603172Z",
"structure_string": "Li4 Mn4 B4 O12\n1.0\n-0.154264 -0.000001 3.231545\n9.024558 0.001498 0.397891\n0.001908 9.800680 0.000145\nLi Mn B O\n4 4 4 12\ndirect\n0.250205 0.126611 0.717119 Li\n0.249732 0.373390 0.217332 Li\n0.750260 0.626591 0.782681 Li\n0.749790 0.873383 0.282883 Li\n0.750738 0.217874 0.947238 Mn\n0.249262 0.782140 0.052739 Mn\n0.749199 0.281965 0.447336 Mn\n0.250811 0.718033 0.552682 Mn\n0.249575 0.107619 0.208791 B\n0.250393 0.392359 0.708610 B\n0.749607 0.607649 0.291383 B\n0.750424 0.892381 0.791211 B\n0.749296 0.044150 0.798860 O\n0.750633 0.455880 0.299121 O\n0.249359 0.544113 0.700866 O\n0.250695 0.955862 0.201157 O\n0.247936 0.178455 0.335032 O\n0.251995 0.321397 0.834873 O\n0.748001 0.678602 0.165119 O\n0.752076 0.821567 0.664968 O\n0.250384 0.198653 0.092474 O\n0.249540 0.301324 0.592365 O\n0.750475 0.698656 0.407641 O\n0.749614 0.801347 0.907521 O\n",
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{
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{
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"structure_string": "Ti6 N4 O6\n1.0\n1.928973 4.882635 0.000000\n-1.928973 4.882635 0.000000\n0.000000 0.090080 9.910029\nTi N O\n6 4 6\ndirect\n0.853034 0.853034 0.565320 Ti\n0.853386 0.853386 0.941111 Ti\n0.798665 0.798665 0.248919 Ti\n0.201441 0.201441 0.757576 Ti\n0.141651 0.141651 0.055599 Ti\n0.133516 0.133516 0.440327 Ti\n0.693617 0.693617 0.427716 N\n0.690164 0.690164 0.078005 N\n0.763820 0.763820 0.745313 N\n0.307854 0.307854 0.926875 N\n0.953459 0.953459 0.118152 O\n0.956625 0.956625 0.377650 O\n0.046793 0.046793 0.615447 O\n0.046665 0.046665 0.881085 O\n0.314492 0.314492 0.570181 O\n0.244826 0.244826 0.250725 O\n",
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"chemical_system": "N-O-Ti",
"density": 3.9070684229787513,
"density_atomic": 0.08571062319834237,
"volume": 186.67464315332896,
"volume_molar": 7.026131108700733,
"formula_full": "Ti6 N4 O6",
"formula_reduced": "Ti3N2O3",
"formula_anonymous": "A2B3C3",
"energy": -153.21182056,
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"updated_at": "2021-11-28T01:35:06.262000Z",
"spacegroup": 8
},
{
"id": "mp-1227902",
"created_at": "2022-09-04T14:40:24.022817Z",
"structure_string": "Ca12 Al4 Fe4 Si12 O48\n1.0\n-6.039012 6.039012 6.039012\n6.039012 -6.039012 6.039012\n6.039012 6.039012 -6.039012\nCa Al Fe Si O\n12 4 4 12 48\ndirect\n0.124672 0.374672 0.750000 Ca\n0.375328 0.125328 0.250000 Ca\n0.250000 0.375328 0.125328 Ca\n0.750000 0.124672 0.374672 Ca\n0.125328 0.250000 0.375328 Ca\n0.374672 0.750000 0.124672 Ca\n0.875328 0.625328 0.250000 Ca\n0.624672 0.874672 0.750000 Ca\n0.750000 0.624672 0.874672 Ca\n0.250000 0.875328 0.625328 Ca\n0.874672 0.750000 0.624672 Ca\n0.625328 0.250000 0.875328 Ca\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.872924 0.122924 0.750000 Si\n0.627076 0.377076 0.250000 Si\n0.250000 0.627076 0.377076 Si\n0.750000 0.872924 0.122924 Si\n0.377076 0.250000 0.627076 Si\n0.122924 0.750000 0.872924 Si\n0.127076 0.877076 0.250000 Si\n0.372924 0.622924 0.750000 Si\n0.750000 0.372924 0.622924 Si\n0.250000 0.127076 0.877076 Si\n0.622924 0.750000 0.372924 Si\n0.877076 0.250000 0.127076 Si\n0.811273 0.507787 0.393787 O\n0.614000 0.417486 0.106213 O\n0.688727 0.082514 0.696513 O\n0.886000 0.992213 0.803487 O\n0.696513 0.688727 0.082514 O\n0.803487 0.886000 0.992213 O\n0.393787 0.811273 0.507787 O\n0.106213 0.614000 0.417486 O\n0.992213 0.803487 0.886000 O\n0.082514 0.696513 0.688727 O\n0.417486 0.106213 0.614000 O\n0.507787 0.393787 0.811273 O\n0.188727 0.492213 0.606213 O\n0.386000 0.582514 0.893787 O\n0.311273 0.917486 0.303487 O\n0.114000 0.007787 0.196513 O\n0.303487 0.311273 0.917486 O\n0.196513 0.114000 0.007787 O\n0.606213 0.188727 0.492213 O\n0.893787 0.386000 0.582514 O\n0.007787 0.196513 0.114000 O\n0.917486 0.303487 0.311273 O\n0.582514 0.893787 0.386000 O\n0.492213 0.606213 0.188727 O\n0.295683 0.491451 0.384175 O\n0.204317 0.588493 0.195768 O\n0.607275 0.911507 0.115825 O\n0.892725 0.008549 0.304232 O\n0.008549 0.304232 0.892725 O\n0.911507 0.115825 0.607275 O\n0.588493 0.195768 0.204317 O\n0.491451 0.384175 0.295683 O\n0.195768 0.204317 0.588493 O\n0.384175 0.295683 0.491451 O\n0.304232 0.892725 0.008549 O\n0.115825 0.607275 0.911507 O\n0.704317 0.508549 0.615825 O\n0.795683 0.411507 0.804232 O\n0.392725 0.088493 0.884175 O\n0.107275 0.991451 0.695768 O\n0.991451 0.695768 0.107275 O\n0.088493 0.884175 0.392725 O\n0.411507 0.804232 0.795683 O\n0.508549 0.615825 0.704317 O\n0.804232 0.795683 0.411507 O\n0.615825 0.704317 0.508549 O\n0.695768 0.107275 0.991451 O\n0.884175 0.392725 0.088493 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Ca",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Ca-Fe-O-Si",
"density": 3.6138303705841177,
"density_atomic": 0.09080971609307312,
"volume": 880.9630008974593,
"volume_molar": 6.631603994695633,
"formula_full": "Ca12 Al4 Fe4 Si12 O48",
"formula_reduced": "Ca3AlFe(SiO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -633.71442934,
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"formation_energy_per_atom": null,
"energy_uncorrected": -591.71442934,
"band_gap": 2.9725,
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"is_magnetic": true,
"total_magnetization": 19.9994393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.749000Z",
"spacegroup": 206
}
]
}