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{
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{
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{
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"structure_string": "Li4 Bi8 P4 O24\n1.0\n5.670747 0.000000 0.000000\n0.000000 9.955708 0.000000\n0.000000 9.945230 10.103988\nLi Bi P O\n4 8 4 24\ndirect\n0.243817 0.888597 0.000759 Li\n0.256183 0.888597 0.500759 Li\n0.743817 0.111403 0.499241 Li\n0.756183 0.111403 0.999241 Li\n0.233836 0.857234 0.750422 Bi\n0.734256 0.640872 0.749484 Bi\n0.234256 0.359128 0.750516 Bi\n0.733836 0.142766 0.749578 Bi\n0.266164 0.857234 0.250422 Bi\n0.765744 0.640872 0.249484 Bi\n0.265744 0.359128 0.250516 Bi\n0.766164 0.142766 0.249578 Bi\n0.747781 0.659072 0.998636 P\n0.752219 0.659072 0.498636 P\n0.247781 0.340928 0.501364 P\n0.252219 0.340928 0.001364 P\n0.058914 0.313619 0.937734 O\n0.551357 0.812089 0.933622 O\n0.863904 0.678468 0.889591 O\n0.365253 0.540515 0.890894 O\n0.552220 0.196015 0.851632 O\n0.049841 0.103685 0.852230 O\n0.052220 0.803985 0.648368 O\n0.549841 0.896315 0.647770 O\n0.865253 0.459485 0.609106 O\n0.363904 0.321532 0.610409 O\n0.051357 0.187911 0.566378 O\n0.558914 0.686381 0.562266 O\n0.441086 0.313619 0.437734 O\n0.948643 0.812089 0.433622 O\n0.636096 0.678468 0.389591 O\n0.134747 0.540515 0.390894 O\n0.450159 0.103685 0.352230 O\n0.947780 0.196015 0.351632 O\n0.950159 0.896315 0.147770 O\n0.447780 0.803985 0.148368 O\n0.634747 0.459485 0.109106 O\n0.136096 0.321532 0.110409 O\n0.448643 0.187911 0.066378 O\n0.941086 0.686381 0.062266 O\n",
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{
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"created_at": "2022-09-04T14:39:12.712124Z",
"structure_string": "Na4 Cl4 O12\n1.0\n6.689606 0.000000 0.000000\n0.000000 6.689606 0.000000\n0.000000 0.000000 6.689606\nNa Cl O\n4 4 12\ndirect\n0.064229 0.064229 0.064229 Na\n0.435771 0.935771 0.564229 Na\n0.564229 0.435771 0.935771 Na\n0.935771 0.564229 0.435771 Na\n0.421745 0.421745 0.421745 Cl\n0.078255 0.578255 0.921745 Cl\n0.921745 0.078255 0.578255 Cl\n0.578255 0.921745 0.078255 Cl\n0.192858 0.403873 0.007984 O\n0.692858 0.096127 0.992016 O\n0.807142 0.903873 0.492016 O\n0.096127 0.992016 0.692858 O\n0.492016 0.807142 0.903873 O\n0.992016 0.692858 0.096127 O\n0.403873 0.007984 0.192858 O\n0.007984 0.192858 0.403873 O\n0.307142 0.596127 0.507984 O\n0.507984 0.307142 0.596127 O\n0.596127 0.507984 0.307142 O\n0.903873 0.492016 0.807142 O\n",
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{
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"structure_string": "Yb3 Mn3 Ge3\n1.0\n3.426516 -5.934899 0.000000\n3.426516 5.934899 0.000000\n0.000000 0.000000 4.386508\nYb Mn Ge\n3 3 3\ndirect\n0.000000 0.568596 0.000000 Yb\n0.431404 0.431404 0.000000 Yb\n0.568596 0.000000 0.000000 Yb\n0.767752 0.767752 0.500000 Mn\n0.232248 0.000000 0.500000 Mn\n0.000000 0.232248 0.500000 Mn\n0.666667 0.333333 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.333333 0.666667 0.500000 Ge\n",
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{
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"structure_string": "Mg1 Tl3\n1.0\n0.000000 3.858539 3.858539\n3.858539 0.000000 3.858539\n3.858539 3.858539 0.000000\nMg Tl\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Tl\n0.500000 0.500000 0.500000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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{
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{
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.936420 0.000000 0.000000\n1.452000 6.422114 0.000000\n0.745729 1.090791 13.473884\nLi Mn Co O\n8 2 4 14\ndirect\n0.151167 0.915025 0.783646 Li\n0.983318 0.510186 0.499868 Li\n0.857592 0.069504 0.214705 Li\n0.576238 0.216259 0.641263 Li\n0.422352 0.785458 0.359309 Li\n0.268717 0.360580 0.076547 Li\n0.741245 0.640368 0.919818 Li\n0.831292 0.581494 0.718290 Li\n0.006165 0.999406 0.999056 Mn\n0.434021 0.297405 0.850919 Mn\n0.716573 0.135660 0.430093 Co\n0.572871 0.715658 0.145182 Co\n0.284641 0.840933 0.576798 Co\n0.147616 0.425726 0.287118 Co\n0.600883 0.980637 0.894580 O\n0.412400 0.569333 0.600046 O\n0.286470 0.111413 0.329075 O\n0.978834 0.255744 0.760564 O\n0.873046 0.830337 0.471283 O\n0.719192 0.398582 0.185745 O\n0.148015 0.686523 0.044564 O\n0.677813 0.895991 0.668940 O\n0.570943 0.453468 0.386545 O\n0.404889 0.032457 0.102292 O\n0.144145 0.156591 0.532638 O\n0.996155 0.742470 0.245356 O\n0.897511 0.309971 0.951078 O\n0.295893 0.582819 0.824684 O\n",
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{
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{
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"id": "mp-756058",
"created_at": "2022-09-04T14:39:08.281844Z",
"structure_string": "Li2 Cr3 Fe1 O8\n1.0\n2.942791 5.147798 0.000000\n-2.942791 5.147798 0.000000\n0.000000 3.405596 4.934163\nLi Cr Fe O\n2 3 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 Fe\n0.739100 0.739100 0.295158 O\n0.771091 0.270824 0.711714 O\n0.757753 0.757753 0.704678 O\n0.270824 0.771091 0.711714 O\n0.729176 0.228909 0.288286 O\n0.242247 0.242247 0.295321 O\n0.228909 0.729176 0.288286 O\n0.260900 0.260900 0.704842 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 3.928915113124177,
"density_atomic": 0.09364910511534814,
"volume": 149.4942208231047,
"volume_molar": 6.430537432880426,
"formula_full": "Li2 Cr3 Fe1 O8",
"formula_reduced": "Li2Cr3FeO8",
"formula_anonymous": "AB2C3D8",
"energy": -109.75713542,
"energy_per_atom": -7.839795387142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.00813542,
"band_gap": 0.3826,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0006638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.591000Z",
"spacegroup": 12
}
]
}