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{
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{
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"structure_string": "Li6 Mn3 Co1 O10\n1.0\n2.991688 0.000000 0.000000\n-0.908335 7.759444 0.000000\n-0.136237 -2.073043 7.866321\nLi Mn Co O\n6 3 1 10\ndirect\n0.793864 0.600734 0.909128 Li\n0.993284 0.992639 0.485513 Li\n0.216141 0.408978 0.109304 Li\n0.404613 0.800950 0.696421 Li\n0.590272 0.188506 0.298351 Li\n0.413626 0.809078 0.207367 Li\n0.993004 0.992363 0.007300 Mn\n0.202796 0.403746 0.596602 Mn\n0.589371 0.196946 0.798256 Mn\n0.811684 0.609399 0.390473 Co\n0.433830 0.823896 0.957509 O\n0.571947 0.206828 0.560477 O\n0.790372 0.593449 0.172392 O\n0.968833 0.008179 0.764627 O\n0.180328 0.413103 0.360922 O\n0.228483 0.397641 0.841157 O\n0.421829 0.782975 0.445511 O\n0.560178 0.173381 0.035592 O\n0.826361 0.594510 0.629669 O\n0.009185 0.002697 0.233429 O\n",
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{
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"updated_at": "2021-11-28T01:38:27.061000Z",
"spacegroup": 5
},
{
"id": "mp-19351",
"created_at": "2022-09-04T14:47:58.405295Z",
"structure_string": "Mn2 Si4 O10\n1.0\n4.113109 3.245107 0.000000\n-4.113109 3.245107 0.000000\n0.000000 2.829435 6.048630\nMn Si O\n2 4 10\ndirect\n0.318603 0.681397 0.250000 Mn\n0.681397 0.318603 0.750000 Mn\n0.326317 0.673683 0.750000 Si\n0.673683 0.326317 0.250000 Si\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.292883 0.871893 0.903723 O\n0.128107 0.707117 0.596277 O\n0.707117 0.128107 0.096277 O\n0.871893 0.292883 0.403723 O\n0.347558 0.254357 0.400638 O\n0.745643 0.652442 0.099362 O\n0.936765 0.063235 0.750000 O\n0.063235 0.936765 0.250000 O\n0.254357 0.347558 0.900638 O\n0.652442 0.745643 0.599362 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-O-Si",
"density": 3.9306761451521264,
"density_atomic": 0.09909088971522809,
"volume": 161.4679214807893,
"volume_molar": 6.077390946137131,
"formula_full": "Mn2 Si4 O10",
"formula_reduced": "MnSi2O5",
"formula_anonymous": "AB2C5",
"energy": -135.42874222999998,
"energy_per_atom": -8.464296389374999,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -125.22274223,
"band_gap": 3.4858,
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"updated_at": "2021-11-28T01:38:26.767000Z",
"spacegroup": 15
},
{
"id": "mp-705801",
"created_at": "2022-09-04T14:47:58.411434Z",
"structure_string": "Sm12 Mo4 O28\n1.0\n7.593905 0.000000 0.000000\n0.000000 7.639314 0.000000\n0.000000 0.000000 10.725980\nSm Mo O\n12 4 28\ndirect\n0.237997 0.714236 0.007517 Sm\n0.996353 0.550124 0.734468 Sm\n0.004083 0.529908 0.284412 Sm\n0.495917 0.470092 0.784412 Sm\n0.503647 0.449876 0.234468 Sm\n0.262003 0.285764 0.507517 Sm\n0.762003 0.214236 0.492483 Sm\n0.003647 0.050124 0.765532 Sm\n0.995917 0.029908 0.215588 Sm\n0.504083 0.970092 0.715588 Sm\n0.496353 0.949876 0.265532 Sm\n0.737997 0.785764 0.992483 Sm\n0.750051 0.747239 0.501248 Mo\n0.749949 0.252761 0.001248 Mo\n0.249949 0.247239 0.998752 Mo\n0.250051 0.752761 0.498752 Mo\n0.481922 0.754429 0.867570 O\n0.504225 0.711389 0.134567 O\n0.997203 0.658458 0.507504 O\n0.699095 0.630973 0.652312 O\n0.288134 0.577653 0.630813 O\n0.717927 0.544244 0.384006 O\n0.287810 0.531554 0.381524 O\n0.212190 0.468446 0.881524 O\n0.782073 0.455756 0.884006 O\n0.211866 0.422347 0.130813 O\n0.800905 0.369027 0.152312 O\n0.502797 0.341542 0.007504 O\n0.995775 0.288611 0.634567 O\n0.018078 0.245571 0.367570 O\n0.518078 0.254429 0.632430 O\n0.495775 0.211389 0.365433 O\n0.002797 0.158458 0.992496 O\n0.300905 0.130973 0.847688 O\n0.711866 0.077653 0.869187 O\n0.282073 0.044244 0.115994 O\n0.712190 0.031554 0.118476 O\n0.787810 0.968446 0.618476 O\n0.217927 0.955756 0.615994 O\n0.788134 0.922347 0.369187 O\n0.199095 0.869027 0.347688 O\n0.497203 0.841542 0.492496 O\n0.004225 0.788611 0.865433 O\n0.981922 0.745571 0.132430 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Mo",
"O"
],
"chemical_system": "Mo-O-Sm",
"density": 7.034745849035683,
"density_atomic": 0.07071249687973284,
"volume": 622.2379627583338,
"volume_molar": 8.516374086241646,
"formula_full": "Sm12 Mo4 O28",
"formula_reduced": "Sm3MoO7",
"formula_anonymous": "AB3C7",
"energy": -385.50543847,
"energy_per_atom": -8.761487237954546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.46143847,
"band_gap": 1.7639,
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"is_magnetic": true,
"total_magnetization": 3.9991068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.444000Z",
"spacegroup": 19
}
]
}