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"structure_string": "Cs4 Os4 C12 Cl12 O12\n1.0\n9.334485 0.000000 0.000000\n0.000000 10.154725 0.000000\n0.000000 0.220578 11.380235\nCs Os C Cl O\n4 4 12 12 12\ndirect\n0.247580 0.881423 0.042601 Cs\n0.747580 0.118577 0.457399 Cs\n0.752420 0.118577 0.957399 Cs\n0.252420 0.881423 0.542601 Cs\n0.119536 0.295783 0.709614 Os\n0.619536 0.704217 0.790386 Os\n0.880464 0.704217 0.290386 Os\n0.380464 0.295783 0.209614 Os\n0.119522 0.367576 0.861797 C\n0.619522 0.632424 0.638203 C\n0.880478 0.632424 0.138203 C\n0.380478 0.367576 0.361797 C\n0.129222 0.464224 0.635720 C\n0.629222 0.535776 0.864280 C\n0.870778 0.535776 0.364280 C\n0.370778 0.464224 0.135720 C\n0.321493 0.275791 0.709470 C\n0.821493 0.724209 0.790530 C\n0.678507 0.724209 0.290530 C\n0.178507 0.275791 0.209470 C\n0.109349 0.197710 0.514354 Cl\n0.609349 0.802290 0.985646 Cl\n0.890651 0.802290 0.485646 Cl\n0.390651 0.197710 0.014354 Cl\n0.087248 0.071133 0.791673 Cl\n0.587248 0.928867 0.708327 Cl\n0.912752 0.928867 0.208327 Cl\n0.412752 0.071133 0.291673 Cl\n0.856889 0.314025 0.704884 Cl\n0.356889 0.685975 0.795116 Cl\n0.143111 0.685975 0.295116 Cl\n0.643111 0.314025 0.204884 Cl\n0.116267 0.412277 0.954640 O\n0.616267 0.587723 0.545360 O\n0.883733 0.587723 0.045360 O\n0.383733 0.412277 0.454640 O\n0.132153 0.566001 0.588069 O\n0.632153 0.433999 0.911931 O\n0.867847 0.433999 0.411931 O\n0.367847 0.566001 0.088069 O\n0.444911 0.262673 0.706235 O\n0.944911 0.737327 0.793765 O\n0.555089 0.737327 0.293765 O\n0.055089 0.262673 0.206235 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
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"C",
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],
"chemical_system": "C-Cl-Cs-O-Os",
"density": 3.1619915939419374,
"density_atomic": 0.04078898677514586,
"volume": 1078.7225542658175,
"volume_molar": 14.764134233580661,
"formula_full": "Cs4 Os4 C12 Cl12 O12",
"formula_reduced": "CsOsC3(ClO)3",
"formula_anonymous": "ABC3D3E3",
"energy": -301.38740892000004,
"energy_per_atom": -6.84971383909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.77540892,
"band_gap": 3.6727,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.93e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.928000Z",
"spacegroup": 14
},
{
"id": "mp-555761",
"created_at": "2022-09-04T14:46:26.505715Z",
"structure_string": "Gd6 Mo12 O45\n1.0\n9.473384 0.000000 0.000000\n-3.606783 10.474919 0.000000\n-3.803359 -4.389802 10.084654\nGd Mo O\n6 12 45\ndirect\n0.764933 0.775036 0.824905 Gd\n0.785931 0.945008 0.411044 Gd\n0.214069 0.054992 0.588956 Gd\n0.235067 0.224964 0.175095 Gd\n0.335015 0.658597 0.797242 Gd\n0.664985 0.341403 0.202758 Gd\n0.583704 0.221739 0.480186 Mo\n0.085920 0.311087 0.448429 Mo\n0.090817 0.533581 0.182191 Mo\n0.066905 0.869601 0.202124 Mo\n0.909183 0.466419 0.817809 Mo\n0.522592 0.435204 0.866661 Mo\n0.265699 0.982109 0.918454 Mo\n0.734301 0.017891 0.081546 Mo\n0.914080 0.688913 0.551571 Mo\n0.477408 0.564796 0.133339 Mo\n0.416296 0.778261 0.519814 Mo\n0.933095 0.130399 0.797876 Mo\n0.148877 0.745056 0.223386 O\n0.547128 0.574263 0.802012 O\n0.334132 0.284064 0.751458 O\n0.754655 0.380599 0.618945 O\n0.245345 0.619401 0.381055 O\n0.102955 0.696287 0.661263 O\n0.780174 0.987170 0.800772 O\n0.851123 0.254944 0.776614 O\n0.657860 0.094661 0.449852 O\n0.474033 0.734415 0.662120 O\n0.414659 0.558306 0.958215 O\n0.775460 0.693292 0.624969 O\n0.325312 0.609890 0.164136 O\n0.665868 0.715936 0.248542 O\n0.414821 0.163002 0.520889 O\n0.383359 0.144720 0.066262 O\n0.880819 0.789537 0.050679 O\n0.052069 0.917914 0.887234 O\n0.333407 0.852719 0.940723 O\n0.119181 0.210463 0.949321 O\n0.616641 0.855280 0.933738 O\n0.219826 0.012830 0.199228 O\n0.285838 0.017157 0.780904 O\n0.111721 0.379217 0.167325 O\n0.947931 0.082086 0.112766 O\n0.000000 0.500000 0.000000 O\n0.224540 0.306708 0.375031 O\n0.193254 0.464576 0.597025 O\n0.969216 0.065998 0.657243 O\n0.095340 0.507526 0.801540 O\n0.674688 0.390110 0.835864 O\n0.585179 0.836998 0.479111 O\n0.452872 0.425737 0.197988 O\n0.714162 0.982843 0.219096 O\n0.806746 0.535424 0.402975 O\n0.904660 0.492474 0.198460 O\n0.888279 0.620783 0.832675 O\n0.033721 0.157054 0.487741 O\n0.585341 0.441694 0.041785 O\n0.897045 0.303713 0.338737 O\n0.666593 0.147281 0.059277 O\n0.525967 0.265585 0.337880 O\n0.030784 0.934002 0.342757 O\n0.342140 0.905339 0.550148 O\n0.966279 0.842946 0.512259 O\n",
"nsites": 63,
"nelements": 3,
"elements": [
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"Mo",
"O"
],
"chemical_system": "Gd-Mo-O",
"density": 4.670598879645144,
"density_atomic": 0.06295405833036902,
"volume": 1000.7297650199117,
"volume_molar": 9.56592937725656,
"formula_full": "Gd6 Mo12 O45",
"formula_reduced": "Gd2Mo4O15",
"formula_anonymous": "A2B4C15",
"energy": -594.43038194,
"energy_per_atom": -9.435402887936508,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -525.09138194,
"band_gap": 2.5091,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.410000Z",
"spacegroup": 2
}
]
}