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{
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{
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"structure_string": "Sr6 Ta2 Co2 O14\n1.0\n3.978025 0.000781 -0.000092\n1.988386 -1.960487 10.808480\n-0.001548 -7.838622 0.000936\nSr Ta Co O\n6 2 2 14\ndirect\n0.520109 0.959485 0.760267 Sr\n0.520434 0.959482 0.260250 Sr\n0.307902 0.384090 0.153987 Sr\n0.307894 0.384101 0.653981 Sr\n0.683154 0.633286 0.841696 Sr\n0.683596 0.633285 0.341682 Sr\n0.901541 0.197034 0.950813 Ta\n0.901540 0.197029 0.450815 Ta\n0.107994 0.784041 0.054329 Co\n0.108007 0.784045 0.554331 Co\n0.198584 0.602749 0.098947 O\n0.198573 0.602754 0.598947 O\n0.804568 0.391202 0.902204 O\n0.804565 0.391197 0.402209 O\n0.989912 0.020022 0.994931 O\n0.989908 0.020015 0.494933 O\n0.596808 0.806326 0.048303 O\n0.596801 0.806328 0.548304 O\n0.097293 0.804887 0.798633 O\n0.097770 0.804884 0.298624 O\n0.396246 0.207545 0.948195 O\n0.396244 0.207540 0.448199 O\n0.895268 0.209338 0.197711 O\n0.895292 0.209338 0.697711 O\n",
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{
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{
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{
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{
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{
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{
"id": "mp-849709",
"created_at": "2022-09-04T14:39:06.109194Z",
"structure_string": "Li4 Ti3 V2 Cu3 O16\n1.0\n2.959434 5.122263 0.000000\n-2.959434 5.122263 0.000000\n0.000000 0.173945 9.734021\nLi Ti V Cu O\n4 3 2 3 16\ndirect\n0.673364 0.673364 0.093504 Li\n0.993014 0.993014 0.016210 Li\n0.996917 0.996917 0.506354 Li\n0.335384 0.335384 0.593816 Li\n0.345439 0.846052 0.777546 Ti\n0.846052 0.345439 0.777546 Ti\n0.181532 0.181532 0.262924 Ti\n0.661664 0.661664 0.500835 V\n0.361626 0.361626 0.013817 V\n0.828733 0.828733 0.791058 Cu\n0.172633 0.662158 0.296823 Cu\n0.662158 0.172633 0.296823 Cu\n0.350388 0.826697 0.413274 O\n0.517157 0.517157 0.665821 O\n0.661941 0.661941 0.890805 O\n0.995067 0.995067 0.697223 O\n0.000383 0.000383 0.210128 O\n0.826697 0.350388 0.413274 O\n0.496017 0.962727 0.652406 O\n0.962727 0.496017 0.652406 O\n0.159953 0.159953 0.895120 O\n0.817482 0.817482 0.429864 O\n0.036548 0.470869 0.149591 O\n0.470869 0.036548 0.149591 O\n0.329270 0.329270 0.388295 O\n0.181508 0.650855 0.911891 O\n0.483953 0.483953 0.133313 O\n0.650855 0.181508 0.911891 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O-Ti-V",
"density": 4.050552138802368,
"density_atomic": 0.09487793516115617,
"volume": 295.1160346443062,
"volume_molar": 6.347251075575173,
"formula_full": "Li4 Ti3 V2 Cu3 O16",
"formula_reduced": "Li4Ti3V2Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -207.58149,
"energy_per_atom": -7.413624642857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.18949,
"band_gap": 0.0549999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0004355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.155000Z",
"spacegroup": 8
}
]
}