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{
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{
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"structure_string": "Ca4 Cr4 Ge8 O24\n1.0\n9.427154 0.000000 0.000000\n0.000000 5.313112 0.000000\n0.000000 2.643132 10.058591\nCa Cr Ge O\n4 4 8 24\ndirect\n0.551012 0.194580 0.283033 Ca\n0.051012 0.305420 0.716967 Ca\n0.448988 0.805420 0.716967 Ca\n0.948988 0.694580 0.283033 Ca\n0.341655 0.747948 0.228803 Cr\n0.841655 0.752052 0.771197 Cr\n0.658345 0.252052 0.771197 Cr\n0.158345 0.247948 0.228803 Cr\n0.652002 0.787963 0.050425 Ge\n0.152002 0.712037 0.949575 Ge\n0.347998 0.212037 0.949575 Ge\n0.847998 0.287963 0.050425 Ge\n0.648314 0.601936 0.491425 Ge\n0.148314 0.898064 0.508575 Ge\n0.351686 0.398064 0.508575 Ge\n0.851686 0.101936 0.491425 Ge\n0.750349 0.912017 0.401510 O\n0.250349 0.587983 0.598490 O\n0.249651 0.087983 0.598490 O\n0.749651 0.412017 0.401510 O\n0.692185 0.083421 0.102785 O\n0.192185 0.416579 0.897215 O\n0.307815 0.916579 0.897215 O\n0.807815 0.583421 0.102785 O\n0.021213 0.237343 0.432333 O\n0.521213 0.262657 0.567667 O\n0.978787 0.762657 0.567667 O\n0.478787 0.737343 0.432333 O\n0.980888 0.120061 0.150780 O\n0.480888 0.379939 0.849220 O\n0.019112 0.879939 0.849220 O\n0.519112 0.620061 0.150780 O\n0.634426 0.871588 0.877552 O\n0.134426 0.628412 0.122448 O\n0.365574 0.128412 0.122448 O\n0.865574 0.371588 0.877552 O\n0.675486 0.630103 0.657270 O\n0.175486 0.869897 0.342730 O\n0.324514 0.369897 0.342730 O\n0.824514 0.130103 0.657270 O\n",
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{
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{
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"structure_string": "Nd1 Mg1\n1.0\n3.885205 0.000000 0.000000\n0.000000 3.885205 0.000000\n0.000000 0.000000 3.885205\nNd Mg\n1 1\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Mg\n",
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{
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{
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"structure_string": "K3 La1 Cl6\n1.0\n0.000000 5.756193 5.756193\n5.756193 0.000000 5.756193\n5.756193 5.756193 0.000000\nK La Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 La\n0.759809 0.240191 0.240191 Cl\n0.240191 0.240191 0.759809 Cl\n0.240191 0.759809 0.759809 Cl\n0.240191 0.759809 0.240191 Cl\n0.759809 0.240191 0.759809 Cl\n0.759809 0.759809 0.240191 Cl\n",
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"created_at": "2022-09-04T14:43:16.681608Z",
"structure_string": "Fe3 N1 F9\n1.0\n3.762889 -6.517514 0.000000\n3.762889 6.517514 0.000000\n0.000000 0.000000 3.905814\nFe N F\n3 1 9\ndirect\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 N\n0.208908 0.417816 0.500000 F\n0.791092 0.582184 0.500000 F\n0.582184 0.791092 0.500000 F\n0.417816 0.208908 0.500000 F\n0.208908 0.791092 0.500000 F\n0.791092 0.208908 0.500000 F\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"N",
"F"
],
"chemical_system": "F-Fe-N",
"density": 3.055603185423041,
"density_atomic": 0.06785758802250717,
"volume": 191.57769055522763,
"volume_molar": 8.874675530763872,
"formula_full": "Fe3 N1 F9",
"formula_reduced": "Fe3NF9",
"formula_anonymous": "AB3C9",
"energy": -77.29542947,
"energy_per_atom": -5.945802266923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.36942947,
"band_gap": 1.6916,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9980316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.309000Z",
"spacegroup": 191
},
{
"id": "mp-23785",
"created_at": "2022-09-04T14:43:16.682740Z",
"structure_string": "Li2 Mn2 H12 O14\n1.0\n3.885061 -6.729124 0.000000\n3.885061 6.729124 0.000000\n0.000000 0.000000 5.650003\nLi Mn H O\n2 2 12 14\ndirect\n0.000000 0.000000 0.718806 Li\n0.000000 0.000000 0.218806 Li\n0.333333 0.666667 0.001831 Mn\n0.666667 0.333333 0.501831 Mn\n0.668407 0.934830 0.457270 H\n0.331593 0.266422 0.957270 H\n0.065170 0.733578 0.457270 H\n0.266422 0.331593 0.457270 H\n0.733578 0.668407 0.957270 H\n0.331593 0.065170 0.957270 H\n0.934830 0.266422 0.957270 H\n0.668407 0.733578 0.457270 H\n0.934830 0.668407 0.957270 H\n0.733578 0.065170 0.957270 H\n0.266422 0.934830 0.457270 H\n0.065170 0.331593 0.457270 H\n0.878269 0.756538 0.968293 O\n0.552572 0.105143 0.408569 O\n0.756538 0.878269 0.468293 O\n0.878269 0.121731 0.968293 O\n0.121731 0.878269 0.468293 O\n0.552572 0.447428 0.408569 O\n0.105143 0.552572 0.908569 O\n0.447428 0.894857 0.908569 O\n0.121731 0.243462 0.468293 O\n0.894857 0.447428 0.408569 O\n0.447428 0.552572 0.908569 O\n0.666667 0.333333 0.786459 O\n0.333333 0.666667 0.286459 O\n0.243462 0.121731 0.968293 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O",
"density": 2.022690740625693,
"density_atomic": 0.10155146832987032,
"volume": 295.4167034055165,
"volume_molar": 5.9301365692106405,
"formula_full": "Li2 Mn2 H12 O14",
"formula_reduced": "LiMnH6O7",
"formula_anonymous": "ABC6D7",
"energy": -171.81332002000002,
"energy_per_atom": -5.727110667333334,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -158.85932002,
"band_gap": 2.1661,
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"is_magnetic": false,
"total_magnetization": 0.0011182,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.170000Z",
"spacegroup": 186
}
]
}