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{
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{
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"formula_full": "Li4 Ti2 Cr4 O12",
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{
"id": "mp-772055",
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"structure_string": "Li12 Ti4 O14\n1.0\n2.898726 5.036966 0.000000\n-2.898726 5.036966 0.000000\n0.000000 1.914484 9.599731\nLi Ti O\n12 4 14\ndirect\n0.670093 0.921714 0.386774 Li\n0.921714 0.670093 0.886774 Li\n0.207064 0.921523 0.403342 Li\n0.670849 0.470958 0.389565 Li\n0.921523 0.207064 0.903342 Li\n0.470958 0.670849 0.889565 Li\n0.529042 0.329151 0.110435 Li\n0.078477 0.792936 0.096658 Li\n0.329151 0.529042 0.610435 Li\n0.792936 0.078477 0.596658 Li\n0.078286 0.329907 0.113226 Li\n0.329907 0.078286 0.613226 Li\n0.571535 0.796370 0.130932 Ti\n0.796370 0.571535 0.630932 Ti\n0.203630 0.428465 0.369068 Ti\n0.428465 0.203630 0.869068 Ti\n0.858512 0.644902 0.249544 O\n0.001290 0.271624 0.497813 O\n0.644902 0.858512 0.749544 O\n0.271624 0.001290 0.997813 O\n0.739197 0.504584 0.027137 O\n0.346179 0.653821 0.250000 O\n0.504584 0.739197 0.527137 O\n0.495416 0.260803 0.472863 O\n0.653821 0.346179 0.750000 O\n0.260803 0.495416 0.972863 O\n0.728376 0.998710 0.002187 O\n0.355098 0.141488 0.250456 O\n0.998710 0.728376 0.502187 O\n0.141488 0.355098 0.750456 O\n",
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"formula_full": "Li12 Ti4 O14",
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{
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"created_at": "2022-09-04T14:39:15.324934Z",
"structure_string": "Na8 Zr4 O12\n1.0\n4.934270 2.845238 0.000000\n-4.934270 2.845238 0.000000\n0.000000 1.937009 11.073040\nNa Zr O\n8 4 12\ndirect\n0.084438 0.915562 0.750000 Na\n0.915562 0.084438 0.250000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.159904 0.319034 0.500131 Na\n0.680966 0.840096 0.999869 Na\n0.840096 0.680966 0.499869 Na\n0.319034 0.159904 0.000131 Na\n0.417695 0.582305 0.750000 Zr\n0.582305 0.417695 0.250000 Zr\n0.249850 0.750150 0.250000 Zr\n0.750150 0.249850 0.750000 Zr\n0.321628 0.490478 0.144379 O\n0.509522 0.678372 0.355621 O\n0.678372 0.509522 0.855621 O\n0.490478 0.321628 0.644379 O\n0.120164 0.579789 0.644627 O\n0.420211 0.879836 0.855373 O\n0.879836 0.420211 0.355373 O\n0.579789 0.120164 0.144627 O\n0.048057 0.249107 0.857394 O\n0.750893 0.951943 0.642606 O\n0.951943 0.750893 0.142606 O\n0.249107 0.048057 0.357394 O\n",
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"formula_full": "Na8 Zr4 O12",
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{
"id": "mp-1112070",
"created_at": "2022-09-04T14:39:15.331422Z",
"structure_string": "K2 Ga1 Au1 Br6\n1.0\n0.000000 5.403109 5.403109\n5.403109 0.000000 5.403109\n5.403109 5.403109 0.000000\nK Ga Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Au\n0.757374 0.242626 0.242626 Br\n0.242626 0.242626 0.757374 Br\n0.242626 0.757374 0.757374 Br\n0.242626 0.757374 0.242626 Br\n0.757374 0.242626 0.757374 Br\n0.757374 0.757374 0.242626 Br\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-726331",
"created_at": "2022-09-04T14:39:19.622521Z",
"structure_string": "C4 S16 N16 Cl4 O8\n1.0\n6.606994 0.000000 0.000000\n0.000000 11.200080 0.000000\n0.000000 0.000000 15.801951\nC S N Cl O\n4 16 16 4 8\ndirect\n0.641789 0.789189 0.801553 C\n0.858211 0.210811 0.301553 C\n0.141789 0.710811 0.198447 C\n0.358211 0.289189 0.698447 C\n0.222252 0.435557 0.914256 S\n0.277748 0.564443 0.414256 S\n0.722252 0.064443 0.085744 S\n0.777748 0.935557 0.585744 S\n0.929008 0.293436 0.889150 S\n0.570992 0.706564 0.389150 S\n0.429008 0.206564 0.110850 S\n0.070992 0.793436 0.610850 S\n0.942647 0.498735 0.785308 S\n0.557353 0.501265 0.285308 S\n0.442647 0.001265 0.214692 S\n0.057353 0.998735 0.714692 S\n0.909697 0.440343 0.034103 S\n0.590303 0.559657 0.534103 S\n0.409697 0.059657 0.965897 S\n0.090303 0.940343 0.465897 S\n0.155743 0.516282 0.835265 N\n0.344257 0.483718 0.335265 N\n0.655743 0.983718 0.164735 N\n0.844257 0.016282 0.664735 N\n0.132299 0.475316 0.005922 N\n0.367701 0.524684 0.505922 N\n0.632299 0.024684 0.994078 N\n0.867701 0.975316 0.494078 N\n0.822674 0.334643 0.977823 N\n0.677326 0.665357 0.477823 N\n0.322674 0.165357 0.022177 N\n0.177326 0.834643 0.522177 N\n0.862889 0.363651 0.805483 N\n0.637111 0.636349 0.305483 N\n0.362889 0.136349 0.194517 N\n0.137111 0.863651 0.694517 N\n0.727337 0.590013 0.012987 Cl\n0.772663 0.409987 0.512987 Cl\n0.227337 0.909987 0.987013 Cl\n0.272663 0.090013 0.487013 Cl\n0.889642 0.419376 0.123482 O\n0.610358 0.580624 0.623482 O\n0.389642 0.080624 0.876518 O\n0.110358 0.919376 0.376518 O\n0.577781 0.707034 0.835111 O\n0.922219 0.292966 0.335111 O\n0.077781 0.792966 0.164889 O\n0.422219 0.207034 0.664889 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-O-S",
"density": 1.4981822815521437,
"density_atomic": 0.04104927483832349,
"volume": 1169.3263812589287,
"volume_molar": 14.670516796505614,
"formula_full": "C4 S16 N16 Cl4 O8",
"formula_reduced": "CS4N4ClO2",
"formula_anonymous": "ABC2D4E4",
"energy": -286.36709691,
"energy_per_atom": -5.965981185625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.63909691,
"band_gap": 0.5275000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9765877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.218000Z",
"spacegroup": 19
}
]
}