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"structure_string": "Na12 Ni4 P2 C8 O32\n1.0\n0.000000 6.937066 6.937066\n6.937066 0.000000 6.937066\n6.937066 6.937066 0.000000\nNa Ni P C O\n12 4 2 8 32\ndirect\n0.287357 0.287357 0.712643 Na\n0.962643 0.537357 0.537357 Na\n0.712643 0.287357 0.712643 Na\n0.287357 0.712643 0.287357 Na\n0.537357 0.962643 0.962643 Na\n0.537357 0.537357 0.962643 Na\n0.712643 0.287357 0.287357 Na\n0.712643 0.712643 0.287357 Na\n0.962643 0.537357 0.962643 Na\n0.537357 0.962643 0.537357 Na\n0.287357 0.712643 0.712643 Na\n0.962643 0.962643 0.537357 Na\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.625000 0.125000 Ni\n0.500000 0.500000 0.500000 P\n0.750000 0.750000 0.750000 P\n0.275596 0.908135 0.908135 C\n0.908135 0.275596 0.908135 C\n0.908135 0.908135 0.908135 C\n0.908135 0.908135 0.275596 C\n0.341865 0.341865 0.974404 C\n0.341865 0.341865 0.341865 C\n0.341865 0.974404 0.341865 C\n0.974404 0.341865 0.341865 C\n0.224378 0.485508 0.318437 O\n0.971677 0.318437 0.485508 O\n0.278323 0.025622 0.931563 O\n0.025622 0.278323 0.764492 O\n0.278323 0.764492 0.025622 O\n0.564667 0.564667 0.306000 O\n0.931563 0.025622 0.764492 O\n0.564667 0.564667 0.564667 O\n0.564667 0.306000 0.564667 O\n0.931563 0.278323 0.025622 O\n0.764492 0.278323 0.931563 O\n0.306000 0.564667 0.564667 O\n0.025622 0.931563 0.278323 O\n0.764492 0.931563 0.025622 O\n0.931563 0.764492 0.278323 O\n0.485508 0.224378 0.971677 O\n0.764492 0.025622 0.278323 O\n0.318437 0.485508 0.971677 O\n0.485508 0.318437 0.224378 O\n0.224378 0.318437 0.971677 O\n0.944000 0.685333 0.685333 O\n0.485508 0.971677 0.318437 O\n0.318437 0.971677 0.224378 O\n0.685333 0.944000 0.685333 O\n0.685333 0.685333 0.685333 O\n0.318437 0.224378 0.485508 O\n0.685333 0.685333 0.944000 O\n0.971677 0.485508 0.224378 O\n0.224378 0.971677 0.485508 O\n0.971677 0.224378 0.318437 O\n0.278323 0.931563 0.764492 O\n0.025622 0.764492 0.931563 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
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"P",
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"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.9364203255920525,
"density_atomic": 0.08687013942866871,
"volume": 667.66325438703,
"volume_molar": 6.932348445169625,
"formula_full": "Na12 Ni4 P2 C8 O32",
"formula_reduced": "Na6Ni2P(CO4)4",
"formula_anonymous": "AB2C4D6E16",
"energy": -398.34849692,
"energy_per_atom": -6.868077533103448,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.20049692,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.4743635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.114000Z",
"spacegroup": 203
},
{
"id": "mp-1190896",
"created_at": "2022-09-04T14:40:37.190763Z",
"structure_string": "Te2 C4 S4 Br4 N8\n1.0\n3.889509 8.215846 0.000000\n-3.889509 8.215846 0.000000\n0.000000 4.973000 8.639265\nTe C S Br N\n2 4 4 4 8\ndirect\n0.110371 0.889629 0.250000 Te\n0.889629 0.110371 0.750000 Te\n0.223394 0.491903 0.580264 C\n0.508097 0.776606 0.919736 C\n0.776606 0.508097 0.419736 C\n0.491903 0.223394 0.080264 C\n0.277451 0.508456 0.372869 S\n0.491544 0.722549 0.127131 S\n0.722549 0.491544 0.627131 S\n0.508456 0.277451 0.872869 S\n0.766585 0.971758 0.446493 Br\n0.028242 0.233415 0.053507 Br\n0.233415 0.028242 0.553507 Br\n0.971758 0.766585 0.946493 Br\n0.213480 0.342476 0.676734 N\n0.657524 0.786520 0.823266 N\n0.786520 0.657524 0.323266 N\n0.342476 0.213480 0.176734 N\n0.212650 0.632748 0.598936 N\n0.367252 0.787350 0.901064 N\n0.787350 0.367252 0.401064 N\n0.632748 0.212650 0.098936 N\n",
"nsites": 22,
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"elements": [
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"S",
"Br",
"N"
],
"chemical_system": "Br-C-N-S-Te",
"density": 2.59592882300527,
"density_atomic": 0.03984454011395508,
"volume": 552.1459135198993,
"volume_molar": 15.11409277852555,
"formula_full": "Te2 C4 S4 Br4 N8",
"formula_reduced": "TeC2S2(BrN2)2",
"formula_anonymous": "AB2C2D2E4",
"energy": -115.90534667,
"energy_per_atom": -5.268424848636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -108.86934667,
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"total_magnetization": 12.002048,
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"updated_at": "2021-11-28T01:35:06.570000Z",
"spacegroup": 15
}
]
}