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{
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{
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{
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"structure_string": "Rb2 Ti1 Te3 O12\n1.0\n5.112932 -0.031384 -5.112945\n-5.144317 5.144317 0.000000\n5.112958 5.112958 0.031394\nRb Ti Te O\n2 1 3 12\ndirect\n0.261753 0.128192 0.630879 Rb\n0.738247 0.866439 0.369121 Rb\n0.000000 0.497336 0.000000 Ti\n0.499998 0.497332 0.999997 Te\n0.500002 0.997334 0.000003 Te\n0.000000 0.497334 0.500000 Te\n0.651841 0.823255 0.929367 O\n0.868811 0.431748 0.319320 O\n0.253733 0.431753 0.934391 O\n0.255271 0.823256 0.325919 O\n0.253731 0.816648 0.934409 O\n0.255276 0.426690 0.325916 O\n0.348159 0.171413 0.070633 O\n0.131189 0.562937 0.680680 O\n0.746269 0.562916 0.065591 O\n0.744724 0.171414 0.674084 O\n0.746267 0.178020 0.065609 O\n0.744729 0.567985 0.674081 O\n",
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{
"id": "mp-753171",
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"structure_string": "Li4 Cu2 F8\n1.0\n5.235997 0.000000 0.000000\n0.000000 5.736858 0.000000\n0.000000 2.782491 5.101639\nLi Cu F\n4 2 8\ndirect\n0.210679 0.452566 0.071239 Li\n0.789321 0.452566 0.571239 Li\n0.729499 0.662272 0.007783 Li\n0.270501 0.662272 0.507783 Li\n0.744534 0.013536 0.467391 Cu\n0.255466 0.013536 0.967391 Cu\n0.094296 0.360770 0.784186 F\n0.051723 0.828196 0.828531 F\n0.948277 0.828196 0.328531 F\n0.905704 0.360770 0.284186 F\n0.580744 0.664288 0.690111 F\n0.572297 0.144170 0.674154 F\n0.427703 0.144170 0.174154 F\n0.419256 0.664288 0.190111 F\n",
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{
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{
"id": "mp-739",
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"structure_string": "Ti4 P4\n1.0\n1.747976 -3.027584 0.000000\n1.747976 3.027584 0.000000\n0.000000 0.000000 11.725349\nTi P\n4 4\ndirect\n0.333333 0.666667 0.383714 Ti\n0.666667 0.333333 0.883714 Ti\n0.666667 0.333333 0.616286 Ti\n0.333333 0.666667 0.116286 Ti\n0.666667 0.333333 0.250000 P\n0.333333 0.666667 0.750000 P\n0.000000 0.000000 0.500000 P\n0.000000 0.000000 0.000000 P\n",
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{
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{
"id": "mp-1218247",
"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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"structure_string": "Cs2 Al1 In1 Br6\n1.0\n0.000000 5.718976 5.718976\n5.718976 0.000000 5.718976\n5.718976 5.718976 0.000000\nCs Al In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.777564 0.222436 0.222436 Br\n0.222436 0.222436 0.777564 Br\n0.222436 0.777564 0.777564 Br\n0.222436 0.777564 0.222436 Br\n0.777564 0.222436 0.777564 Br\n0.777564 0.777564 0.222436 Br\n",
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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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"structure_string": "Mo4 Cl12\n1.0\n5.051797 2.908621 0.000000\n-5.051797 2.908621 0.000000\n0.000000 0.577183 13.080951\nMo Cl\n4 12\ndirect\n0.870401 0.129599 0.000000 Mo\n0.129599 0.870401 0.000000 Mo\n0.813367 0.186633 0.500000 Mo\n0.186633 0.813367 0.500000 Mo\n0.835786 0.835786 0.402994 Cl\n0.164214 0.164214 0.597006 Cl\n0.155244 0.155244 0.132504 Cl\n0.844756 0.844756 0.867496 Cl\n0.168480 0.521412 0.895336 Cl\n0.521412 0.168480 0.895336 Cl\n0.831520 0.478588 0.104664 Cl\n0.478588 0.831520 0.104664 Cl\n0.169993 0.498418 0.380526 Cl\n0.498418 0.169993 0.380526 Cl\n0.830007 0.501582 0.619474 Cl\n0.501582 0.830007 0.619474 Cl\n",
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"formula_full": "Mo4 Cl12",
"formula_reduced": "MoCl3",
"formula_anonymous": "AB3",
"energy": -85.89271695,
"energy_per_atom": -5.368294809375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.52471695,
"band_gap": 0.2942,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0011282,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:46.569000Z",
"spacegroup": 12
}
]
}