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{
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{
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{
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{
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"structure_string": "Mg3 Zr1 O4\n1.0\n4.448838 0.000000 0.000000\n0.000000 4.448838 0.000000\n0.000000 0.000000 4.448838\nMg Zr O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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{
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{
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"created_at": "2022-09-04T14:48:31.419663Z",
"structure_string": "Sr1 Mn2 Bi1 O6\n1.0\n0.000094 3.926401 3.975597\n3.923082 -0.000001 -3.975503\n-0.000097 3.926401 -3.975597\nSr Mn Bi O\n1 2 1 6\ndirect\n0.026647 0.000000 0.973353 Sr\n0.784635 0.500004 0.715365 Mn\n0.284636 0.500004 0.215364 Mn\n0.482242 0.000002 0.517758 Bi\n0.541470 0.999993 0.934346 O\n0.065654 0.999994 0.458530 O\n0.541446 0.475823 0.458554 O\n0.065623 0.524175 0.934377 O\n0.541037 0.500003 0.958961 O\n0.041039 0.500003 0.458962 O\n",
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{
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{
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"structure_string": "Bi2 H10 N6 O18\n1.0\n6.832990 0.000000 0.000000\n2.556176 8.455349 0.000000\n1.472082 0.487779 10.752103\nBi H N O\n2 10 6 18\ndirect\n0.307833 0.295486 0.310794 Bi\n0.692167 0.704514 0.689206 Bi\n0.075758 0.473920 0.336332 H\n0.924242 0.526080 0.663668 H\n0.682234 0.179593 0.079099 H\n0.317766 0.820407 0.920901 H\n0.725740 0.215288 0.451540 H\n0.274260 0.784712 0.548460 H\n0.125529 0.205826 0.910376 H\n0.874471 0.794174 0.089624 H\n0.131547 0.418633 0.123543 H\n0.868453 0.581367 0.876457 H\n0.295510 0.187546 0.566587 N\n0.704490 0.812454 0.433413 N\n0.145832 0.079896 0.196499 N\n0.854168 0.920104 0.803501 N\n0.499897 0.583458 0.203177 N\n0.500103 0.416542 0.796823 N\n0.034486 0.196540 0.264898 O\n0.965514 0.803460 0.735102 O\n0.293890 0.332768 0.536802 O\n0.706110 0.667232 0.463198 O\n0.600245 0.661267 0.136204 O\n0.399755 0.338733 0.863796 O\n0.573255 0.429832 0.207792 O\n0.426745 0.570168 0.792208 O\n0.331303 0.644940 0.265948 O\n0.668697 0.355060 0.734052 O\n0.279966 0.105165 0.474859 O\n0.720034 0.894835 0.525141 O\n0.072336 0.982171 0.162617 O\n0.927664 0.017829 0.837383 O\n0.311050 0.128252 0.671456 O\n0.688950 0.871748 0.328544 O\n0.336745 0.075619 0.167235 O\n0.663255 0.924381 0.832765 O\n",
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{
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{
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"id": "mp-1219631",
"created_at": "2022-09-04T14:48:31.357873Z",
"structure_string": "Rb4 Ta4 Ti4 O20\n1.0\n3.841445 0.000000 0.000000\n0.000000 6.546564 0.000000\n0.000000 0.000000 19.326361\nRb Ta Ti O\n4 4 4 20\ndirect\n0.250000 0.796549 0.195859 Rb\n0.250000 0.296549 0.304141 Rb\n0.750000 0.203451 0.804141 Rb\n0.750000 0.703451 0.695859 Rb\n0.250000 0.769214 0.895267 Ta\n0.250000 0.269214 0.604733 Ta\n0.750000 0.230786 0.104733 Ta\n0.750000 0.730786 0.395267 Ta\n0.250000 0.314389 0.966287 Ti\n0.250000 0.814389 0.533713 Ti\n0.750000 0.685611 0.033713 Ti\n0.750000 0.185611 0.466287 Ti\n0.250000 0.064712 0.927729 O\n0.250000 0.564712 0.572271 O\n0.750000 0.935288 0.072271 O\n0.750000 0.435288 0.427729 O\n0.250000 0.464763 0.885236 O\n0.250000 0.964763 0.614764 O\n0.750000 0.535237 0.114764 O\n0.750000 0.035237 0.385236 O\n0.250000 0.237928 0.077092 O\n0.250000 0.737928 0.422908 O\n0.750000 0.762072 0.922908 O\n0.750000 0.262072 0.577092 O\n0.250000 0.650308 0.008831 O\n0.250000 0.150308 0.491169 O\n0.750000 0.349692 0.991169 O\n0.750000 0.849692 0.508831 O\n0.250000 0.827988 0.803620 O\n0.250000 0.327988 0.696380 O\n0.750000 0.172012 0.196380 O\n0.750000 0.672012 0.303620 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"Ta",
"Ti",
"O"
],
"chemical_system": "O-Rb-Ta-Ti",
"density": 5.388344561092444,
"density_atomic": 0.06584030791846623,
"volume": 486.0244584461452,
"volume_molar": 9.146586567392054,
"formula_full": "Rb4 Ta4 Ti4 O20",
"formula_reduced": "RbTaTiO5",
"formula_anonymous": "ABCD5",
"energy": -285.4316678,
"energy_per_atom": -8.91973961875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.6916678,
"band_gap": 3.0092,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034677,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:01.648000Z",
"spacegroup": 62
}
]
}