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{
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"structure_string": "Cr4 Fe1 Cu1 Se8\n1.0\n0.000000 5.242158 5.242158\n5.242158 0.000000 5.242158\n5.242158 5.242158 0.000000\nCr Fe Cu Se\n4 1 1 8\ndirect\n0.630096 0.123301 0.123301 Cr\n0.123301 0.630096 0.123301 Cr\n0.123301 0.123301 0.630096 Cr\n0.123301 0.123301 0.123301 Cr\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Cu\n0.350928 0.883024 0.883024 Se\n0.883024 0.350928 0.883024 Se\n0.883024 0.883024 0.350928 Se\n0.883024 0.883024 0.883024 Se\n0.897138 0.367621 0.367621 Se\n0.367621 0.897138 0.367621 Se\n0.367621 0.367621 0.897138 Se\n0.367621 0.367621 0.367621 Se\n",
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"structure_string": "Li4 Nb2 V3 Cr3 O16\n1.0\n3.002132 5.218525 0.000000\n-3.002132 5.218525 0.000000\n0.000000 0.087820 9.683476\nLi Nb V Cr O\n4 2 3 3 16\ndirect\n0.666513 0.666513 0.098906 Li\n0.000548 0.000548 0.007863 Li\n0.001254 0.001254 0.508036 Li\n0.332462 0.332462 0.602271 Li\n0.665872 0.665872 0.506939 Nb\n0.331161 0.331161 0.005426 Nb\n0.828708 0.828708 0.782296 V\n0.171770 0.656855 0.283869 V\n0.656855 0.171770 0.283869 V\n0.340905 0.828753 0.785313 Cr\n0.828753 0.340905 0.785313 Cr\n0.169414 0.169414 0.285288 Cr\n0.335581 0.832473 0.406606 O\n0.519604 0.519604 0.660739 O\n0.667324 0.667324 0.891230 O\n0.999269 0.999269 0.694735 O\n0.999619 0.999619 0.195327 O\n0.832473 0.335581 0.406606 O\n0.516023 0.959142 0.656474 O\n0.959142 0.516023 0.656474 O\n0.166211 0.166211 0.904580 O\n0.832182 0.832182 0.408650 O\n0.040446 0.476588 0.157301 O\n0.476588 0.040446 0.157301 O\n0.332741 0.332741 0.391985 O\n0.170325 0.663880 0.907404 O\n0.479708 0.479708 0.154556 O\n0.663880 0.170325 0.907404 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Nb-O-V",
"density": 4.259924630885123,
"density_atomic": 0.09228246849588818,
"volume": 303.4162442376321,
"volume_molar": 6.525769041676997,
"formula_full": "Li4 Nb2 V3 Cr3 O16",
"formula_reduced": "Li4Nb2V3Cr3O16",
"formula_anonymous": "A2B3C3D4E16",
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"energy_per_atom": -8.43354664392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -214.05030603,
"band_gap": 1.1347999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.000031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.272000Z",
"spacegroup": 8
},
{
"id": "mp-1191491",
"created_at": "2022-09-04T14:39:08.628871Z",
"structure_string": "La8 Ni2 S14\n1.0\n4.966573 -8.602357 0.000000\n4.966573 8.602357 0.000000\n0.000000 0.000000 7.065825\nLa Ni S\n8 2 14\ndirect\n0.628515 0.849963 0.276290 La\n0.150037 0.778552 0.276290 La\n0.221448 0.371485 0.276290 La\n0.371485 0.150037 0.776290 La\n0.849963 0.221448 0.776290 La\n0.778552 0.628515 0.776290 La\n0.333333 0.666667 0.812631 La\n0.666667 0.333333 0.312631 La\n0.000000 0.000000 0.496030 Ni\n0.000000 0.000000 0.996030 Ni\n0.774128 0.904121 0.662612 S\n0.095879 0.870007 0.662612 S\n0.129993 0.225872 0.662612 S\n0.225872 0.095879 0.162612 S\n0.904121 0.129993 0.162612 S\n0.870007 0.774128 0.162612 S\n0.489899 0.563790 0.033213 S\n0.436210 0.926109 0.033213 S\n0.073891 0.510101 0.033213 S\n0.510101 0.436210 0.533213 S\n0.563790 0.073891 0.533213 S\n0.926109 0.489899 0.533213 S\n0.333333 0.666667 0.428674 S\n0.666667 0.333333 0.928674 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"La",
"Ni",
"S"
],
"chemical_system": "La-Ni-S",
"density": 4.6137596767618305,
"density_atomic": 0.039750636204049075,
"volume": 603.7639215836076,
"volume_molar": 15.149797173275363,
"formula_full": "La8 Ni2 S14",
"formula_reduced": "La4NiS7",
"formula_anonymous": "AB4C7",
"energy": -157.64557366,
"energy_per_atom": -6.568565569166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -150.60357366,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.606000Z",
"spacegroup": 173
}
]
}