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{
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{
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{
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"structure_string": "H18 C12 N20 Cl2 O10\n1.0\n7.188254 0.026728 1.809412\n2.020702 7.077920 2.478060\n0.075701 0.053038 12.399195\nH C N Cl O\n18 12 20 2 10\ndirect\n0.619884 0.572869 0.092936 H\n0.380116 0.427131 0.907064 H\n0.703943 0.992161 0.130186 H\n0.296057 0.007839 0.869814 H\n0.113100 0.809491 0.116508 H\n0.886900 0.190509 0.883492 H\n0.613135 0.085699 0.414985 H\n0.386865 0.914301 0.585015 H\n0.861627 0.062872 0.350697 H\n0.138373 0.937128 0.649303 H\n0.525975 0.140554 0.712534 H\n0.474025 0.859446 0.287466 H\n0.583019 0.313117 0.583732 H\n0.416981 0.686883 0.416268 H\n0.575030 0.168741 0.172250 H\n0.424970 0.831259 0.827750 H\n0.445451 0.761406 0.019793 H\n0.554549 0.238594 0.980207 H\n0.013060 0.617152 0.255861 C\n0.986940 0.382848 0.744139 C\n0.347730 0.579322 0.172993 C\n0.652270 0.420678 0.827007 C\n0.298293 0.360876 0.654530 C\n0.701707 0.639124 0.345470 C\n0.273392 0.351059 0.335574 C\n0.726608 0.648941 0.664427 C\n0.184952 0.137444 0.501793 C\n0.815048 0.862556 0.498207 C\n0.064520 0.617438 0.571840 C\n0.935480 0.382562 0.428160 C\n0.169194 0.287501 0.744037 N\n0.830806 0.712499 0.255963 N\n0.326842 0.194455 0.416930 N\n0.673158 0.805545 0.583070 N\n0.758512 0.017694 0.415354 N\n0.241488 0.982306 0.584646 N\n0.250954 0.520876 0.569350 N\n0.749046 0.479124 0.430650 N\n0.484329 0.263542 0.650820 N\n0.515671 0.736458 0.349180 N\n0.478308 0.649081 0.091756 N\n0.521692 0.350919 0.908244 N\n0.075094 0.450355 0.337888 N\n0.924906 0.549645 0.662112 N\n0.405255 0.416124 0.251408 N\n0.594745 0.583876 0.748592 N\n0.154870 0.680466 0.174892 N\n0.845130 0.319534 0.825108 N\n0.007576 0.772635 0.489951 N\n0.992424 0.227365 0.510049 N\n0.054018 0.213059 0.133024 Cl\n0.945982 0.786941 0.866976 Cl\n0.124424 0.081256 0.238927 O\n0.875576 0.918744 0.761073 O\n0.850073 0.311958 0.163985 O\n0.149927 0.688042 0.836015 O\n0.577910 0.086686 0.125765 O\n0.422090 0.913314 0.874235 O\n0.070173 0.104415 0.051646 O\n0.929827 0.895585 0.948354 O\n0.166838 0.349118 0.080981 O\n0.833162 0.650882 0.919019 O\n",
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{
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"structure_string": "Mg5 Ag1\n1.0\n1.585953 -8.057451 0.000000\n1.585953 8.057451 0.000000\n0.000000 0.000000 4.995595\nMg Ag\n5 1\ndirect\n0.998950 0.001050 0.500000 Mg\n0.670746 0.329254 0.500000 Mg\n0.331714 0.668286 0.500000 Mg\n0.561387 0.438613 0.000000 Mg\n0.881211 0.118789 0.000000 Mg\n0.222664 0.777336 0.000000 Ag\n",
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{
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{
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{
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{
"id": "mp-1211158",
"created_at": "2022-09-04T14:39:37.724799Z",
"structure_string": "Li3 Bi1 F6\n1.0\n-3.457078 -6.623048 0.909055\n-3.834302 6.839501 -0.419157\n0.503149 1.398658 -7.856149\nLi Bi F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Bi\n0.960732 0.274511 0.943466 F\n0.039268 0.725489 0.056534 F\n0.964778 0.972440 0.712073 F\n0.035222 0.027560 0.287927 F\n0.637896 0.763184 0.970962 F\n0.362104 0.236816 0.029038 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Bi",
"F"
],
"chemical_system": "Bi-F-Li",
"density": 1.515774988178801,
"density_atomic": 0.026551409108214095,
"volume": 376.62784522070217,
"volume_molar": 22.681058980545618,
"formula_full": "Li3 Bi1 F6",
"formula_reduced": "Li3BiF6",
"formula_anonymous": "AB3C6",
"energy": -48.67943301,
"energy_per_atom": -4.8679433009999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.90743301,
"band_gap": 5.0638,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003952,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.311000Z",
"spacegroup": 2
},
{
"id": "mp-1188088",
"created_at": "2022-09-04T14:39:32.022843Z",
"structure_string": "Sm4 Ge4 Pd8\n1.0\n5.727778 0.000000 0.000000\n0.000000 7.125622 0.000000\n0.000000 0.000000 7.478648\nSm Ge Pd\n4 4 8\ndirect\n0.355528 0.750000 0.023397 Sm\n0.144472 0.750000 0.523397 Sm\n0.644472 0.250000 0.976603 Sm\n0.855528 0.250000 0.476603 Sm\n0.641824 0.750000 0.377764 Ge\n0.858176 0.750000 0.877764 Ge\n0.358176 0.250000 0.622236 Ge\n0.141824 0.250000 0.122236 Ge\n0.911596 0.552424 0.182249 Pd\n0.588404 0.947576 0.682249 Pd\n0.088404 0.052424 0.817751 Pd\n0.411596 0.447576 0.317751 Pd\n0.088404 0.447576 0.817751 Pd\n0.411596 0.052424 0.317751 Pd\n0.911596 0.947576 0.182249 Pd\n0.588404 0.552424 0.682249 Pd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sm",
"Ge",
"Pd"
],
"chemical_system": "Ge-Pd-Sm",
"density": 9.484274712830867,
"density_atomic": 0.0524189035856406,
"volume": 305.2333968385971,
"volume_molar": 11.488490502593567,
"formula_full": "Sm4 Ge4 Pd8",
"formula_reduced": "SmGePd2",
"formula_anonymous": "ABC2",
"energy": -93.0162493,
"energy_per_atom": -5.81351558125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.0162493,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.91e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.304000Z",
"spacegroup": 62
}
]
}