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{
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{
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{
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"structure_string": "Na4 Ca8 Ti4 Si8 O32 F4\n1.0\n5.815076 0.025324 0.112108\n0.003661 7.418829 -1.493783\n0.374231 0.014809 19.298549\nNa Ca Ti Si O F\n4 8 4 8 32 4\ndirect\n0.283787 0.710075 0.500387 Na\n0.960666 0.990115 0.998195 Na\n0.985677 0.482790 0.993054 Na\n0.288229 0.199952 0.499978 Na\n0.023633 0.654108 0.324829 Ca\n0.546736 0.318771 0.679328 Ca\n0.731089 0.825973 0.177458 Ca\n0.542838 0.831447 0.673573 Ca\n0.214613 0.642122 0.818662 Ca\n0.724757 0.323568 0.181460 Ca\n0.205454 0.147851 0.822145 Ca\n0.015202 0.140129 0.322713 Ca\n0.788644 0.937105 0.499639 Ti\n0.526377 0.228099 0.976392 Ti\n0.396702 0.750482 0.025313 Ti\n0.788864 0.362890 0.501626 Ti\n0.243587 0.080097 0.152598 Si\n0.516093 0.426680 0.359956 Si\n0.713018 0.895250 0.844367 Si\n0.705760 0.436486 0.853717 Si\n0.030139 0.566600 0.643188 Si\n0.038096 0.041170 0.647406 Si\n0.515096 0.895935 0.354238 Si\n0.244485 0.545612 0.154150 Si\n0.690267 0.770062 0.048322 O\n0.778379 0.576916 0.679670 O\n0.659434 0.413213 0.934506 O\n0.649278 0.258979 0.060748 O\n0.681035 0.022935 0.921711 O\n0.231619 0.212219 0.952754 O\n0.267881 0.906369 0.322655 O\n0.002334 0.590368 0.197334 O\n0.630399 0.249929 0.558446 O\n0.536061 0.982378 0.436834 O\n0.545649 0.427898 0.443758 O\n0.262925 0.384463 0.332397 O\n0.000500 0.078080 0.195161 O\n0.049381 0.037937 0.563701 O\n0.744869 0.379267 0.310147 O\n0.239734 0.964504 0.072828 O\n0.487999 0.883645 0.798278 O\n0.244534 0.584452 0.074715 O\n0.481639 0.082020 0.189920 O\n0.794290 0.076268 0.688249 O\n0.971136 0.892973 0.813320 O\n0.948882 0.762901 0.443015 O\n0.745336 0.889172 0.304772 O\n0.965169 0.395680 0.825690 O\n0.620683 0.822096 0.555882 O\n0.042914 0.481739 0.558452 O\n0.266008 0.096446 0.691184 O\n0.940336 0.188266 0.444879 O\n0.489469 0.388651 0.804832 O\n0.482522 0.578418 0.192073 O\n0.253107 0.543405 0.687298 O\n0.277346 0.709721 0.939962 O\n0.712569 0.678980 0.870163 F\n0.088479 0.795518 0.636495 F\n0.212399 0.303303 0.132305 F\n0.502900 0.664523 0.367172 F\n",
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{
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"structure_string": "Cs8 Cd4 Br16\n1.0\n10.252516 0.000000 0.000000\n0.000000 8.756090 0.161459\n0.000000 0.254187 14.257680\nCs Cd Br\n8 4 16\ndirect\n0.616023 0.241848 0.399616 Cs\n0.383977 0.758152 0.600384 Cs\n0.883977 0.741848 0.899616 Cs\n0.116023 0.258152 0.100384 Cs\n0.481591 0.233041 0.819299 Cs\n0.518409 0.766959 0.180701 Cs\n0.018409 0.733041 0.319299 Cs\n0.981591 0.266959 0.680701 Cs\n0.720603 0.251503 0.076416 Cd\n0.279397 0.748497 0.923584 Cd\n0.779397 0.751503 0.576416 Cd\n0.220603 0.248497 0.423584 Cd\n0.467767 0.239122 0.079684 Br\n0.532233 0.760878 0.920316 Br\n0.032233 0.739122 0.579684 Br\n0.967767 0.260878 0.420316 Br\n0.822875 0.201381 0.911177 Br\n0.177125 0.798619 0.088823 Br\n0.677125 0.701381 0.411177 Br\n0.322875 0.298619 0.588823 Br\n0.821340 0.513029 0.128115 Br\n0.178660 0.486971 0.871885 Br\n0.678660 0.013029 0.628115 Br\n0.321340 0.986971 0.371885 Br\n0.808049 0.034903 0.193852 Br\n0.191951 0.965097 0.806148 Br\n0.691951 0.534903 0.693852 Br\n0.308049 0.465097 0.306148 Br\n",
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"updated_at": "2021-11-28T01:36:13.015000Z",
"spacegroup": 225
},
{
"id": "mp-1211259",
"created_at": "2022-09-04T14:43:42.607651Z",
"structure_string": "Lu12 Ta8 Al86\n1.0\n5.561191 -9.632265 0.000000\n5.561191 9.632265 0.000000\n0.000000 0.000000 17.620011\nLu Ta Al\n12 8 86\ndirect\n0.530697 0.000000 0.596391 Lu\n0.469303 0.000000 0.403609 Lu\n0.000000 0.530697 0.596391 Lu\n0.469303 0.000000 0.096391 Lu\n0.000000 0.530697 0.903609 Lu\n0.000000 0.469303 0.403609 Lu\n0.530697 0.000000 0.903609 Lu\n0.000000 0.469303 0.096391 Lu\n0.469303 0.469303 0.596391 Lu\n0.530697 0.530697 0.403609 Lu\n0.530697 0.530697 0.096391 Lu\n0.469303 0.469303 0.903609 Lu\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.725118 0.000000 0.750000 Ta\n0.274882 0.000000 0.250000 Ta\n0.000000 0.725118 0.750000 Ta\n0.000000 0.274882 0.250000 Ta\n0.274882 0.274882 0.750000 Ta\n0.725118 0.725118 0.250000 Ta\n0.149801 0.595480 0.750000 Al\n0.850199 0.404520 0.250000 Al\n0.404520 0.554321 0.750000 Al\n0.595480 0.149801 0.750000 Al\n0.595480 0.445679 0.250000 Al\n0.404520 0.850199 0.250000 Al\n0.445679 0.850199 0.750000 Al\n0.554321 0.404520 0.750000 Al\n0.554321 0.149801 0.250000 Al\n0.445679 0.595480 0.250000 Al\n0.850199 0.445679 0.750000 Al\n0.149801 0.554321 0.250000 Al\n0.159434 0.000000 0.114959 Al\n0.840566 0.000000 0.885041 Al\n0.000000 0.159434 0.114959 Al\n0.840566 0.000000 0.614959 Al\n0.000000 0.159434 0.385041 Al\n0.000000 0.840566 0.885041 Al\n0.159434 0.000000 0.385041 Al\n0.000000 0.840566 0.614959 Al\n0.840566 0.840566 0.114959 Al\n0.159434 0.159434 0.885041 Al\n0.159434 0.159434 0.614959 Al\n0.840566 0.840566 0.385041 Al\n0.247036 0.494071 0.500000 Al\n0.752964 0.505929 0.500000 Al\n0.505929 0.752964 0.500000 Al\n0.752964 0.505929 0.000000 Al\n0.494071 0.247036 0.000000 Al\n0.494071 0.247036 0.500000 Al\n0.247036 0.494071 0.000000 Al\n0.505929 0.752964 0.000000 Al\n0.247036 0.752964 0.500000 Al\n0.752964 0.247036 0.500000 Al\n0.752964 0.247036 0.000000 Al\n0.247036 0.752964 0.000000 Al\n0.147418 0.000000 0.750000 Al\n0.852582 0.000000 0.250000 Al\n0.000000 0.147418 0.750000 Al\n0.000000 0.852582 0.250000 Al\n0.852582 0.852582 0.750000 Al\n0.147418 0.147418 0.250000 Al\n0.333333 0.666667 0.626148 Al\n0.666667 0.333333 0.373852 Al\n0.666667 0.333333 0.126148 Al\n0.666667 0.333333 0.873852 Al\n0.333333 0.666667 0.873852 Al\n0.333333 0.666667 0.126148 Al\n0.333333 0.666667 0.373852 Al\n0.666667 0.333333 0.626148 Al\n0.257001 0.000000 0.530351 Al\n0.742999 0.000000 0.469649 Al\n0.000000 0.257001 0.530351 Al\n0.742999 0.000000 0.030351 Al\n0.000000 0.257001 0.969649 Al\n0.000000 0.742999 0.469649 Al\n0.257001 0.000000 0.969649 Al\n0.000000 0.742999 0.030351 Al\n0.742999 0.742999 0.530351 Al\n0.257001 0.257001 0.469649 Al\n0.257001 0.257001 0.030351 Al\n0.742999 0.742999 0.969649 Al\n0.157018 0.395125 0.662936 Al\n0.842982 0.604875 0.337064 Al\n0.604875 0.761893 0.662936 Al\n0.842982 0.604875 0.162936 Al\n0.395125 0.157018 0.837064 Al\n0.395125 0.238107 0.337064 Al\n0.157018 0.395125 0.837064 Al\n0.604875 0.842982 0.162936 Al\n0.238107 0.842982 0.662936 Al\n0.395125 0.238107 0.162936 Al\n0.761893 0.604875 0.837064 Al\n0.761893 0.157018 0.337064 Al\n0.604875 0.761893 0.837064 Al\n0.238107 0.395125 0.162936 Al\n0.604875 0.842982 0.337064 Al\n0.395125 0.157018 0.662936 Al\n0.761893 0.157018 0.162936 Al\n0.238107 0.395125 0.337064 Al\n0.238107 0.842982 0.837064 Al\n0.761893 0.604875 0.662936 Al\n0.842982 0.238107 0.837064 Al\n0.157018 0.761893 0.162936 Al\n0.157018 0.761893 0.337064 Al\n0.842982 0.238107 0.662936 Al\n",
"nsites": 106,
"nelements": 3,
"elements": [
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"Ta",
"Al"
],
"chemical_system": "Al-Lu-Ta",
"density": 5.161514427213633,
"density_atomic": 0.05615306429853234,
"volume": 1887.6975161401922,
"volume_molar": 10.72450957971567,
"formula_full": "Lu12 Ta8 Al86",
"formula_reduced": "Lu6Ta4Al43",
"formula_anonymous": "A4B6C43",
"energy": -501.70649141,
"energy_per_atom": -4.733080107641509,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -501.70649141,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5789436,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.242000Z",
"spacegroup": 193
}
]
}