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{
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{
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{
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"structure_string": "Co12 C36 S4 O36\n1.0\n9.771649 0.000000 0.000000\n-1.649247 13.222399 0.000000\n-4.273811 -5.265133 11.671644\nCo C S O\n12 36 4 36\ndirect\n0.791551 0.760303 0.298343 Co\n0.324097 0.096884 0.225018 Co\n0.533888 0.689548 0.652243 Co\n0.067323 0.385928 0.776249 Co\n0.279274 0.341518 0.924356 Co\n0.613581 0.168108 0.266655 Co\n0.208449 0.239697 0.701657 Co\n0.466112 0.310452 0.347757 Co\n0.675903 0.903116 0.774982 Co\n0.386419 0.831892 0.733345 Co\n0.932677 0.614072 0.223751 Co\n0.720726 0.658482 0.075644 Co\n0.376667 0.958545 0.831929 C\n0.693499 0.152147 0.396173 C\n0.915840 0.291739 0.771033 C\n0.013927 0.599065 0.356073 C\n0.610171 0.427170 0.380208 C\n0.153991 0.234121 0.559562 C\n0.644372 0.935931 0.654693 C\n0.717210 0.038433 0.886437 C\n0.693841 0.634887 0.673582 C\n0.236793 0.735217 0.728770 C\n0.920314 0.881749 0.323289 C\n0.061166 0.512325 0.878518 C\n0.084160 0.708261 0.228967 C\n0.835430 0.766938 0.066961 C\n0.306501 0.847853 0.603827 C\n0.627124 0.809424 0.283880 C\n0.164570 0.233062 0.933039 C\n0.079686 0.118251 0.676711 C\n0.846009 0.765879 0.440438 C\n0.704253 0.543993 0.948860 C\n0.295747 0.456007 0.051140 C\n0.355628 0.064069 0.345307 C\n0.623333 0.041455 0.168071 C\n0.763207 0.264783 0.271230 C\n0.389829 0.572830 0.619792 C\n0.372876 0.190576 0.716120 C\n0.139210 0.115584 0.199820 C\n0.986073 0.400935 0.643927 C\n0.458678 0.313626 0.968611 C\n0.490677 0.690719 0.514022 C\n0.541322 0.686374 0.031389 C\n0.860790 0.884416 0.800180 C\n0.306159 0.365113 0.326418 C\n0.509323 0.309281 0.485978 C\n0.282790 0.961567 0.113563 C\n0.938834 0.487675 0.121482 C\n0.698495 0.585155 0.191185 S\n0.576214 0.790556 0.829745 S\n0.301505 0.414845 0.808815 S\n0.423786 0.209444 0.170255 S\n0.702254 0.504509 0.402847 O\n0.927101 0.410690 0.560000 O\n0.857920 0.324870 0.269783 O\n0.792529 0.594864 0.691051 O\n0.054428 0.594593 0.942068 O\n0.945572 0.405407 0.057932 O\n0.459488 0.689002 0.422935 O\n0.308845 0.527341 0.135661 O\n0.691155 0.472659 0.864339 O\n0.017986 0.123543 0.181513 O\n0.747167 0.136533 0.477635 O\n0.000304 0.962007 0.337581 O\n0.578205 0.303566 0.003944 O\n0.912694 0.837617 0.063110 O\n0.421795 0.696434 0.996056 O\n0.119691 0.227053 0.466533 O\n0.750581 0.125646 0.959746 O\n0.207471 0.405136 0.308949 O\n0.362723 0.038315 0.894418 O\n0.818055 0.233256 0.771323 O\n0.524980 0.845539 0.281517 O\n0.475020 0.154461 0.718483 O\n0.181945 0.766744 0.228677 O\n0.087306 0.162383 0.936890 O\n0.072899 0.589310 0.440000 O\n0.982014 0.876457 0.818487 O\n0.252833 0.863467 0.522365 O\n0.637277 0.961685 0.105582 O\n0.297746 0.495491 0.597153 O\n0.628302 0.957571 0.576417 O\n0.249419 0.874354 0.040254 O\n0.142080 0.675130 0.730217 O\n0.999696 0.037993 0.662419 O\n0.880309 0.772947 0.533467 O\n0.371698 0.042429 0.423583 O\n0.540512 0.310998 0.577065 O\n",
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{
"id": "mp-1094325",
"created_at": "2022-09-04T14:43:03.435160Z",
"structure_string": "Mg2 Ti4\n1.0\n1.441487 5.626809 0.000000\n-1.441487 5.626809 0.000000\n0.000000 1.931569 6.866834\nMg Ti\n2 4\ndirect\n0.608838 0.608838 0.279015 Mg\n0.943198 0.943198 0.613965 Mg\n0.997309 0.997309 0.998165 Ti\n0.329404 0.329404 0.321291 Ti\n0.673892 0.673892 0.678791 Ti\n0.280692 0.280692 0.942105 Ti\n",
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{
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"created_at": "2022-09-04T14:43:03.442178Z",
"structure_string": "Rb2 Sn1 Br6\n1.0\n0.000000 5.502064 5.502064\n5.502064 0.000000 5.502064\n5.502064 5.502064 0.000000\nRb Sn Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Sn\n0.241093 0.758907 0.241093 Br\n0.758907 0.241093 0.758907 Br\n0.758907 0.241093 0.241093 Br\n0.758907 0.758907 0.241093 Br\n0.241093 0.758907 0.758907 Br\n0.241093 0.241093 0.758907 Br\n",
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{
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{
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{
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{
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"structure_string": "Rb1 Ti3 Al1 O8\n1.0\n2.984181 0.000000 0.000000\n-1.486596 -7.164912 0.000000\n-1.477961 0.004093 -7.181940\nRb Ti Al O\n1 3 1 8\ndirect\n0.063597 0.004805 0.004272 Rb\n0.840275 0.509676 0.168875 Ti\n0.672131 0.804616 0.521588 Ti\n0.331034 0.185437 0.491660 Ti\n0.168723 0.485752 0.815600 Al\n0.350383 0.371054 0.290399 O\n0.682577 0.621867 0.706752 O\n0.985564 0.299630 0.630881 O\n0.058895 0.709612 0.371271 O\n0.361290 0.639714 0.044041 O\n0.676650 0.365048 0.945820 O\n0.733235 0.053921 0.365870 O\n0.315645 0.948868 0.642971 O\n",
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"id": "mp-15182",
"created_at": "2022-09-04T14:43:05.022190Z",
"structure_string": "Rb4 Li2 Co2 C12 N12\n1.0\n7.491811 0.000000 0.000000\n0.000000 7.211796 0.000000\n0.000000 7.181065 10.324551\nRb Li Co C N\n4 2 2 12 12\ndirect\n0.554225 0.737543 0.249423 Rb\n0.054225 0.262457 0.250577 Rb\n0.445775 0.262457 0.750577 Rb\n0.945775 0.737543 0.749423 Rb\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.856560 0.765976 0.023197 C\n0.643440 0.765976 0.523197 C\n0.143440 0.234024 0.976803 C\n0.356560 0.234024 0.476803 C\n0.293963 0.830055 0.526840 C\n0.793963 0.169945 0.973160 C\n0.010170 0.129527 0.821710 C\n0.510170 0.870473 0.678290 C\n0.989830 0.870473 0.178290 C\n0.489830 0.129527 0.321710 C\n0.206037 0.830055 0.026840 C\n0.706037 0.169945 0.473160 C\n0.981727 0.786439 0.290310 N\n0.481727 0.213561 0.209690 N\n0.165301 0.723146 0.543684 N\n0.334699 0.723146 0.043684 N\n0.834699 0.276854 0.456316 N\n0.665301 0.276854 0.956316 N\n0.234950 0.379443 0.962052 N\n0.734950 0.620557 0.537948 N\n0.765050 0.620557 0.037948 N\n0.265050 0.379443 0.462052 N\n0.018273 0.213561 0.709690 N\n0.518273 0.786439 0.790310 N\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Rb",
"Li",
"Co",
"C",
"N"
],
"chemical_system": "C-Co-Li-N-Rb",
"density": 2.339243289465528,
"density_atomic": 0.05736520612462001,
"volume": 557.8294259151321,
"volume_molar": 10.497897884159116,
"formula_full": "Rb4 Li2 Co2 C12 N12",
"formula_reduced": "Rb2LiCo(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -242.00199558,
"energy_per_atom": -7.562562361875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.66999558,
"band_gap": 3.9642,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.489000Z",
"spacegroup": 14
}
]
}