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{
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{
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"formula_full": "La1 Ti1 Al1 Pb1 O6",
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{
"id": "mp-1516392",
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"structure_string": "K1 La1 Y1 Sb1 O6\n1.0\n-0.000000 -4.184080 -4.184080\n4.184080 -0.000000 -4.184080\n4.184080 -4.184080 0.000000\nK La Y Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Y\n-0.000000 -0.000000 -0.000000 Sb\n0.762760 0.237240 0.237240 O\n0.237240 0.762760 0.762760 O\n0.762760 0.237240 0.762760 O\n0.237240 0.762760 0.237240 O\n0.762760 0.762760 0.237240 O\n0.237240 0.237240 0.762760 O\n",
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"formula_full": "K1 La1 Y1 Sb1 O6",
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{
"id": "mp-1520744",
"created_at": "2022-09-04T14:43:21.076888Z",
"structure_string": "K2 La2 Eu2 Sb2 O12\n1.0\n5.890589 0.005816 -0.019623\n-0.003851 6.120334 0.003735\n-0.042741 -0.008552 8.463302\nK La Eu Sb O\n2 2 2 2 12\ndirect\n0.508678 0.534804 0.249208 K\n0.008701 0.965171 0.749177 K\n0.997931 0.520490 -0.000455 La\n0.497809 0.979603 0.499544 La\n0.980624 0.066630 0.251744 Eu\n0.480341 0.433378 0.751161 Eu\n0.499389 -0.000569 0.001165 Sb\n-0.000779 0.500325 0.500836 Sb\n0.239469 0.212051 0.957176 O\n0.286481 0.660018 0.562727 O\n0.786746 0.840048 0.062774 O\n0.739551 0.288323 0.457219 O\n0.350849 0.712648 0.939018 O\n0.201329 0.236290 0.547436 O\n0.701536 0.263542 0.047549 O\n0.850631 0.787393 0.439050 O\n0.368210 0.975331 0.222657 O\n0.066953 0.449901 0.269661 O\n0.567187 0.049982 0.769503 O\n0.868365 0.524642 0.722851 O\n",
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{
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"created_at": "2022-09-04T14:43:34.981428Z",
"structure_string": "Ca2 La2 Cr2 Bi2 O12\n1.0\n5.881138 0.000000 0.000000\n0.000000 5.684345 0.000000\n0.000000 5.557992 8.193799\nCa La Cr Bi O\n2 2 2 2 12\ndirect\n0.806598 0.228822 0.252598 Ca\n0.193402 0.228822 0.752598 Ca\n0.305950 0.768014 0.249095 La\n0.694050 0.768014 0.749095 La\n0.249058 0.000518 0.500440 Cr\n0.750942 0.000518 0.000440 Cr\n0.246759 0.501082 0.998810 Bi\n0.753241 0.501082 0.498810 Bi\n0.799194 0.347834 0.766759 O\n0.036403 0.116829 0.063837 O\n0.061858 0.777133 0.438420 O\n0.563292 0.225736 0.061110 O\n0.536141 0.884437 0.435971 O\n0.294290 0.649590 0.732960 O\n0.200806 0.347834 0.266759 O\n0.963597 0.116829 0.563837 O\n0.938142 0.777133 0.938420 O\n0.436708 0.225736 0.561110 O\n0.463859 0.884437 0.935971 O\n0.705710 0.649590 0.232960 O\n",
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{
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"created_at": "2022-09-04T14:43:24.237933Z",
"structure_string": "Ba2 Sr2 Nb2 Sb2 O12\n1.0\n6.007623 0.015102 0.012936\n0.016514 5.990499 -0.016822\n0.019427 -0.022864 8.485559\nBa Sr Nb Sb O\n2 2 2 2 12\ndirect\n0.996277 0.019843 0.250391 Ba\n0.003723 0.980157 0.749609 Ba\n0.502834 0.525865 0.251399 Sr\n0.497166 0.474135 0.748601 Sr\n-0.000000 0.500000 -0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.500000 0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.203885 0.235362 0.965064 O\n0.304681 0.727504 0.536980 O\n0.796115 0.764638 0.034936 O\n0.695319 0.272496 0.463020 O\n0.267097 0.699589 0.959598 O\n0.237805 0.207349 0.531178 O\n0.732903 0.300411 0.040402 O\n0.762195 0.792651 0.468822 O\n0.441665 0.976358 0.265912 O\n0.078443 0.495209 0.233196 O\n0.558335 0.023642 0.734088 O\n0.921557 0.504791 0.766804 O\n",
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{
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"structure_string": "Na1 Pr1 Dy1 Sb1 O6\n1.0\n0.000000 -4.155954 -4.155954\n4.155954 0.000000 -4.155954\n4.155954 -4.155954 0.000000\nNa Pr Dy Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Sb\n0.737735 0.262265 0.262265 O\n0.262265 0.737735 0.737735 O\n0.737735 0.262265 0.737735 O\n0.262265 0.737735 0.262265 O\n0.737735 0.737735 0.262265 O\n0.262265 0.262265 0.737735 O\n",
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{
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{
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"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",
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{
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{
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"energy_uncorrected": -60.51078341,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.733000Z",
"spacegroup": 216
},
{
"id": "mp-1520117",
"created_at": "2022-09-04T14:43:14.584091Z",
"structure_string": "K1 Sr1 La1 Se1 O6\n1.0\n0.000000 -4.169344 -4.169344\n4.169344 0.000000 -4.169344\n4.169344 -4.169344 0.000000\nK Sr La Se O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Se\n0.720305 0.279695 0.279695 O\n0.279695 0.720305 0.720305 O\n0.720305 0.279695 0.720305 O\n0.279695 0.720305 0.279695 O\n0.720305 0.720305 0.279695 O\n0.279695 0.279695 0.720305 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sr",
"La",
"Se",
"O"
],
"chemical_system": "K-La-O-Se-Sr",
"density": 5.04708781521125,
"density_atomic": 0.06898692980618404,
"volume": 144.9549940560421,
"volume_molar": 8.72939378070449,
"formula_full": "K1 Sr1 La1 Se1 O6",
"formula_reduced": "KSrLaSeO6",
"formula_anonymous": "ABCDE6",
"energy": -65.05198848,
"energy_per_atom": -6.505198848000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.92998848,
"band_gap": 2.1093,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.502000Z",
"spacegroup": 216
}
]
}