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{
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{
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{
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{
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"structure_string": "Ca1 Cd1 C2 O6\n1.0\n5.810664 -2.520311 0.000000\n5.810664 2.520311 0.000000\n4.717507 0.000000 4.226218\nCa Cd C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Cd\n0.248857 0.248857 0.248857 C\n0.751143 0.751143 0.751143 C\n0.990686 0.250504 0.507165 O\n0.507165 0.990686 0.250504 O\n0.250504 0.507165 0.990686 O\n0.009314 0.749496 0.492835 O\n0.492835 0.009314 0.749496 O\n0.749496 0.492835 0.009314 O\n",
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{
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"structure_string": "V2 O5\n1.0\n-1.867240 1.919824 8.696872\n1.867240 -1.919824 8.696872\n1.867240 1.919824 -8.696872\nV O\n2 5\ndirect\n0.795559 0.795559 0.000000 V\n0.204441 0.204441 0.000000 V\n0.887939 0.887939 0.000000 O\n0.112061 0.112061 0.000000 O\n0.749216 0.249216 0.500000 O\n0.250784 0.750784 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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{
"id": "mp-1247651",
"created_at": "2022-09-04T14:45:09.548607Z",
"structure_string": "Ca4 Ti1 Mn3 O12\n1.0\n3.832835 0.000000 0.000000\n0.000000 7.639092 0.000000\n0.000000 0.000000 7.639092\nCa Ti Mn O\n4 1 3 12\ndirect\n0.500000 0.252217 0.252217 Ca\n0.500000 0.252217 0.747783 Ca\n0.500000 0.747783 0.252217 Ca\n0.500000 0.747783 0.747783 Ca\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.253823 O\n0.000000 0.000000 0.746177 O\n0.000000 0.500000 0.249930 O\n0.000000 0.500000 0.750070 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.253823 0.000000 O\n0.000000 0.249930 0.500000 O\n0.000000 0.746177 0.000000 O\n0.000000 0.750070 0.500000 O\n",
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{
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{
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"structure_string": "Li6 Al2 Fe4 O12\n1.0\n5.392122 0.000000 0.000000\n-0.039717 5.888797 0.000000\n-1.142480 -0.082489 7.878268\nLi Al Fe O\n6 2 4 12\ndirect\n0.829840 0.841792 0.909151 Li\n0.650337 0.661880 0.573908 Li\n0.491320 0.832037 0.256228 Li\n0.508680 0.167963 0.743772 Li\n0.349663 0.338120 0.426092 Li\n0.170160 0.158208 0.090849 Li\n0.002023 0.668461 0.249648 Al\n0.997977 0.331539 0.750352 Al\n0.825011 0.172136 0.411017 Fe\n0.340436 0.676802 0.929626 Fe\n0.659564 0.323198 0.070374 Fe\n0.174989 0.827864 0.588983 Fe\n0.017709 0.643360 0.748619 O\n0.847313 0.188396 0.908434 O\n0.853397 0.835805 0.405223 O\n0.699022 0.330150 0.588538 O\n0.484911 0.830427 0.754109 O\n0.675262 0.657151 0.088929 O\n0.324738 0.342849 0.911071 O\n0.515089 0.169573 0.245891 O\n0.300978 0.669850 0.411462 O\n0.146603 0.164195 0.594777 O\n0.152687 0.811604 0.091566 O\n0.982291 0.356640 0.251381 O\n",
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"id": "mp-772976",
"created_at": "2022-09-04T14:44:58.927408Z",
"structure_string": "Li8 Mn15 Ni1 O32\n1.0\n5.910788 -5.932573 0.000000\n5.910788 5.932573 0.000000\n-0.043651 0.000000 8.374421\nLi Mn Ni O\n8 15 1 32\ndirect\n0.121474 0.126463 0.625989 Li\n0.878526 0.374011 0.873537 Li\n0.873537 0.878526 0.374011 Li\n0.625989 0.121474 0.126463 Li\n0.623124 0.623124 0.623124 Li\n0.376876 0.376876 0.376876 Li\n0.374011 0.873537 0.878526 Li\n0.126463 0.625989 0.121474 Li\n0.004635 0.248843 0.252229 Mn\n0.000000 0.504061 0.495939 Mn\n0.995365 0.747771 0.751157 Mn\n0.750560 0.500000 0.249440 Mn\n0.756609 0.243391 0.500000 Mn\n0.747771 0.751157 0.995365 Mn\n0.751157 0.995365 0.747771 Mn\n0.504061 0.495939 0.000000 Mn\n0.500000 0.249440 0.750560 Mn\n0.500000 0.756609 0.243391 Mn\n0.495939 0.000000 0.504061 Mn\n0.248843 0.252229 0.004635 Mn\n0.243391 0.500000 0.756609 Mn\n0.252229 0.004635 0.248843 Mn\n0.249440 0.750560 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.019488 0.248762 0.022904 O\n0.022904 0.019488 0.248762 O\n0.011609 0.737506 0.513901 O\n0.997544 0.516390 0.726701 O\n0.002456 0.273299 0.483610 O\n0.988391 0.486099 0.262494 O\n0.977096 0.751238 0.980512 O\n0.980512 0.977096 0.751238 O\n0.776258 0.241266 0.269047 O\n0.769179 0.495668 0.483141 O\n0.760870 0.760870 0.760870 O\n0.751238 0.980512 0.977096 O\n0.730953 0.758734 0.223742 O\n0.737506 0.513901 0.011609 O\n0.758734 0.223742 0.730953 O\n0.726701 0.997544 0.516390 O\n0.516859 0.504332 0.230821 O\n0.516390 0.726701 0.997544 O\n0.513901 0.011609 0.737506 O\n0.504332 0.230821 0.516859 O\n0.495668 0.483141 0.769179 O\n0.486099 0.262494 0.988391 O\n0.483610 0.002456 0.273299 O\n0.483141 0.769179 0.495668 O\n0.273299 0.483610 0.002456 O\n0.241266 0.269047 0.776258 O\n0.262494 0.988391 0.486099 O\n0.269047 0.776258 0.241266 O\n0.248762 0.022904 0.019488 O\n0.239130 0.239130 0.239130 O\n0.230821 0.516859 0.504332 O\n0.223742 0.730953 0.758734 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.100393743769859,
"density_atomic": 0.09534869809080433,
"volume": 587.3179300955844,
"volume_molar": 6.315912939120445,
"formula_full": "Li8 Mn15 Ni1 O32",
"formula_reduced": "Li8Mn15NiO32",
"formula_anonymous": "AB8C15D32",
"energy": -430.9809026,
"energy_per_atom": -7.696087546428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.4359026,
"band_gap": 0.5663,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.9926385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.591000Z",
"spacegroup": 155
}
]
}