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{
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{
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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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},
{
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"created_at": "2022-09-04T14:48:30.670084Z",
"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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{
"id": "mp-1104531",
"created_at": "2022-09-04T14:48:29.424219Z",
"structure_string": "Sm4 Te10\n1.0\n2.207530 -22.130027 0.000000\n2.207530 22.130027 0.000000\n0.000000 0.000000 4.416870\nSm Te\n4 10\ndirect\n0.098346 0.901654 0.750000 Sm\n0.901654 0.098346 0.250000 Sm\n0.306724 0.693276 0.750000 Sm\n0.693276 0.306724 0.250000 Sm\n0.957959 0.042041 0.750000 Te\n0.042041 0.957959 0.250000 Te\n0.542491 0.457509 0.750000 Te\n0.457509 0.542491 0.250000 Te\n0.749930 0.250070 0.750000 Te\n0.250070 0.749930 0.250000 Te\n0.172908 0.827092 0.750000 Te\n0.827092 0.172908 0.250000 Te\n0.379768 0.620232 0.750000 Te\n0.620232 0.379768 0.250000 Te\n",
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"formula_full": "Sm4 Te10",
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{
"id": "mp-13270",
"created_at": "2022-09-04T14:48:30.015387Z",
"structure_string": "Ca2 Ag4\n1.0\n-2.359306 3.673009 4.137628\n2.359306 -3.673009 4.137628\n2.359306 3.673009 -4.137628\nCa Ag\n2 4\ndirect\n0.297366 0.547366 0.750000 Ca\n0.702634 0.452634 0.250000 Ca\n0.287726 0.838441 0.449285 Ag\n0.712274 0.161559 0.550715 Ag\n0.110844 0.161559 0.949285 Ag\n0.889156 0.838441 0.050715 Ag\n",
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"spacegroup": 74
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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",
"nsites": 10,
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"elements": [
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"volume": 122.47993833781726,
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"formula_full": "Sr1 Mn2 Bi1 O6",
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"energy": -74.99299844,
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"spacegroup": 107
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{
"id": "mp-1223969",
"created_at": "2022-09-04T14:48:30.026852Z",
"structure_string": "Hg1 Pb2\n1.0\n1.806997 3.007693 0.000000\n-1.806997 3.007693 0.000000\n0.000000 1.069543 8.500357\nHg Pb\n1 2\ndirect\n0.000000 0.000000 0.000000 Hg\n0.664657 0.664657 0.667998 Pb\n0.335343 0.335343 0.332002 Pb\n",
"nsites": 3,
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{
"id": "mp-1214376",
"created_at": "2022-09-04T14:48:30.570156Z",
"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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"formula_full": "Bi2 H10 N6 O18",
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{
"id": "mp-1247598",
"created_at": "2022-09-04T14:48:29.432539Z",
"structure_string": "Sr1 Ca7 Mn7 Cr1 O22\n1.0\n7.718789 -0.047866 0.007240\n-0.047866 7.718789 0.007240\n0.007101 0.007101 7.665416\nSr Ca Mn Cr O\n1 7 7 1 22\ndirect\n0.251222 0.251222 0.230293 Sr\n0.252345 0.252345 0.740215 Ca\n0.250844 0.750112 0.241339 Ca\n0.249757 0.747929 0.732434 Ca\n0.750112 0.250844 0.241339 Ca\n0.747929 0.249757 0.732434 Ca\n0.748862 0.748862 0.250676 Ca\n0.750444 0.750444 0.703257 Ca\n0.000539 0.000539 0.506703 Mn\n0.994308 0.505679 0.003894 Mn\n0.999047 0.501022 0.495726 Mn\n0.505679 0.994308 0.003894 Mn\n0.501022 0.999047 0.495726 Mn\n0.506854 0.506854 0.986171 Mn\n0.501281 0.501281 0.508028 Mn\n0.991839 0.991839 0.988067 Cr\n0.958980 0.958980 0.757574 O\n0.030468 0.470513 0.252000 O\n0.965413 0.533921 0.751716 O\n0.470513 0.030468 0.252000 O\n0.533921 0.965413 0.751716 O\n0.539145 0.539145 0.750027 O\n0.239168 0.995728 0.992899 O\n0.249310 0.999441 0.532254 O\n0.254533 0.504454 0.982972 O\n0.252233 0.501062 0.526986 O\n0.760643 0.000726 0.058931 O\n0.755225 0.003247 0.456554 O\n0.742966 0.498416 0.056872 O\n0.744999 0.497326 0.454916 O\n0.995728 0.239168 0.992899 O\n0.999441 0.249310 0.532254 O\n0.000726 0.760643 0.058931 O\n0.003247 0.755225 0.456554 O\n0.504454 0.254533 0.982972 O\n0.501062 0.252233 0.526986 O\n0.498416 0.742966 0.056872 O\n0.497326 0.744999 0.454916 O\n",
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"formula_full": "Sr1 Ca7 Mn7 Cr1 O22",
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{
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{
"id": "mp-1235976",
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"structure_string": "Li1 Ho2 O3\n1.0\n3.345793 0.000000 0.000000\n-1.672897 2.897542 0.000000\n0.000000 0.000000 7.868941\nLi Ho O\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.819815 Ho\n0.333333 0.666667 0.180185 Ho\n0.666667 0.333333 0.332919 O\n0.333333 0.666667 0.667081 O\n0.000000 0.000000 0.000000 O\n",
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{
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"chemical_system": "La-Tl",
"density": 8.946937426684046,
"density_atomic": 0.031390317005140125,
"volume": 63.71391533486273,
"volume_molar": 19.184708325863298,
"formula_full": "La1 Tl1",
"formula_reduced": "LaTl",
"formula_anonymous": "AB",
"energy": -8.14335041,
"energy_per_atom": -4.071675205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.14335041,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014238,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.266000Z",
"spacegroup": 221
}
]
}