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"structure_string": "Na4 P4 H24 O22 F4\n1.0\n2.701752 9.657324 0.000000\n-2.701752 9.657324 0.000000\n0.000000 4.334047 12.051528\nNa P H O F\n4 4 24 22 4\ndirect\n0.895767 0.062803 0.879271 Na\n0.937197 0.104233 0.620729 Na\n0.104233 0.937197 0.120729 Na\n0.062803 0.895767 0.379271 Na\n0.995288 0.680184 0.779474 P\n0.319816 0.004712 0.720526 P\n0.004713 0.319816 0.220526 P\n0.680184 0.995287 0.279474 P\n0.268498 0.271231 0.810564 H\n0.728769 0.731502 0.689436 H\n0.731502 0.728769 0.189436 H\n0.271231 0.268498 0.310564 H\n0.449682 0.251555 0.937253 H\n0.748445 0.550318 0.562747 H\n0.550318 0.748445 0.062747 H\n0.251555 0.449682 0.437253 H\n0.569238 0.126482 0.050396 H\n0.873518 0.430762 0.449604 H\n0.430762 0.873518 0.949604 H\n0.126482 0.569238 0.550396 H\n0.558882 0.278435 0.513746 H\n0.721565 0.441118 0.986254 H\n0.441118 0.721565 0.486254 H\n0.278435 0.558882 0.013746 H\n0.766757 0.010799 0.584339 H\n0.989201 0.233243 0.915661 H\n0.233243 0.989201 0.415661 H\n0.010799 0.766757 0.084339 H\n0.425215 0.493834 0.755969 H\n0.506166 0.574785 0.744031 H\n0.574785 0.506166 0.244031 H\n0.493834 0.425215 0.255969 H\n0.028265 0.804732 0.766545 O\n0.195268 0.971735 0.733455 O\n0.971735 0.195268 0.233455 O\n0.804732 0.028265 0.266545 O\n0.893121 0.729023 0.685096 O\n0.270977 0.106879 0.814904 O\n0.106879 0.270977 0.314904 O\n0.729023 0.893121 0.185096 O\n0.256756 0.380759 0.815062 O\n0.619241 0.743244 0.684938 O\n0.743244 0.619241 0.184938 O\n0.380759 0.256756 0.315062 O\n0.523524 0.238273 0.982703 O\n0.761727 0.476476 0.517297 O\n0.476476 0.761727 0.017297 O\n0.238273 0.523524 0.482703 O\n0.738698 0.129356 0.532773 O\n0.870644 0.261302 0.967227 O\n0.261302 0.870644 0.467227 O\n0.129356 0.738698 0.032773 O\n0.580513 0.419487 0.750000 O\n0.419487 0.580513 0.250000 O\n0.798370 0.776205 0.886703 F\n0.223795 0.201630 0.613297 F\n0.201630 0.223795 0.113297 F\n0.776205 0.798370 0.386703 F\n",
"nsites": 58,
"nelements": 5,
"elements": [
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"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-Na-O-P",
"density": 1.763873694074523,
"density_atomic": 0.09222604822913569,
"volume": 628.8895720208998,
"volume_molar": 6.5297612503552,
"formula_full": "Na4 P4 H24 O22 F4",
"formula_reduced": "Na2P2H12O11F2",
"formula_anonymous": "A2B2C2D11E12",
"energy": -331.30000258,
"energy_per_atom": -5.7120690100000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.33800258,
"band_gap": 5.2595,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002332,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.353000Z",
"spacegroup": 15
},
{
"id": "mp-851443",
"created_at": "2022-09-04T14:47:17.619149Z",
"structure_string": "Li6 Sb6 P8 O32\n1.0\n9.118030 0.000000 0.000000\n-3.499374 9.002823 0.000000\n-2.370035 -4.578528 9.129795\nLi Sb P O\n6 6 8 32\ndirect\n0.786454 0.203412 0.235640 Li\n0.329549 0.284541 0.148604 Li\n0.597815 0.641951 0.707890 Li\n0.402185 0.358049 0.292110 Li\n0.670451 0.715459 0.851396 Li\n0.213546 0.796588 0.764360 Li\n0.346407 0.587814 0.446124 Sb\n0.027222 0.271687 0.847391 Sb\n0.735315 0.320322 0.749931 Sb\n0.264685 0.679678 0.250069 Sb\n0.972778 0.728313 0.152609 Sb\n0.653593 0.412186 0.553876 Sb\n0.151350 0.866559 0.414992 P\n0.906507 0.098323 0.077904 P\n0.658347 0.328499 0.941465 P\n0.564384 0.745462 0.507256 P\n0.435616 0.254538 0.492744 P\n0.341653 0.671501 0.058535 P\n0.093493 0.901677 0.922096 P\n0.848650 0.133441 0.585008 P\n0.666194 0.923335 0.119740 O\n0.422143 0.021459 0.082786 O\n0.276502 0.530163 0.587801 O\n0.062775 0.720792 0.396761 O\n0.337511 0.881222 0.402213 O\n0.910552 0.927527 0.150768 O\n0.868041 0.668648 0.576517 O\n0.934410 0.456853 0.863821 O\n0.716756 0.706839 0.455242 O\n0.663691 0.388602 0.841548 O\n0.282101 0.129568 0.300858 O\n0.879880 0.199827 0.116240 O\n0.739318 0.021527 0.378617 O\n0.540983 0.356909 0.360566 O\n0.165034 0.321413 0.905833 O\n0.403977 0.568626 0.027842 O\n0.596023 0.431374 0.972158 O\n0.834966 0.678587 0.094167 O\n0.459017 0.643091 0.639434 O\n0.260682 0.978473 0.621383 O\n0.120120 0.800173 0.883760 O\n0.717899 0.870432 0.699142 O\n0.336309 0.611398 0.158452 O\n0.283244 0.293161 0.544758 O\n0.065590 0.543147 0.136179 O\n0.131959 0.331352 0.423483 O\n0.089448 0.072473 0.849232 O\n0.662489 0.118778 0.597787 O\n0.937225 0.279208 0.603239 O\n0.723498 0.469837 0.412199 O\n0.577857 0.978541 0.917214 O\n0.333806 0.076665 0.880260 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.3943807714684437,
"density_atomic": 0.06938452013743641,
"volume": 749.4467050719488,
"volume_molar": 8.679372211656696,
"formula_full": "Li6 Sb6 P8 O32",
"formula_reduced": "Li3Sb3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -76.16046378,
"energy_per_atom": -1.4646243034615385,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -71.00846378,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.0025087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.377000Z",
"spacegroup": 2
}
]
}