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"id": "mp-14901",
"created_at": "2022-09-04T14:39:32.930798Z",
"structure_string": "Na12 Zn12 As12 O48\n1.0\n8.418767 0.000000 0.000000\n0.000000 9.102969 0.000000\n0.000000 9.045087 15.974101\nNa Zn As O\n12 12 12 48\ndirect\n0.469569 0.702510 0.570369 Na\n0.969569 0.297490 0.929631 Na\n0.530431 0.297490 0.429631 Na\n0.030431 0.702510 0.070369 Na\n0.037227 0.648072 0.588038 Na\n0.537227 0.351928 0.911962 Na\n0.962773 0.351928 0.411962 Na\n0.462773 0.648072 0.088038 Na\n0.040497 0.001905 0.754804 Na\n0.540497 0.998095 0.745196 Na\n0.959503 0.998095 0.245196 Na\n0.459503 0.001905 0.254804 Na\n0.836867 0.656844 0.907860 Zn\n0.336867 0.343156 0.592140 Zn\n0.163133 0.343156 0.092140 Zn\n0.663133 0.656844 0.407860 Zn\n0.833139 0.017465 0.579305 Zn\n0.333139 0.982535 0.920695 Zn\n0.166861 0.982535 0.420695 Zn\n0.666861 0.017465 0.079305 Zn\n0.329458 0.679811 0.741361 Zn\n0.829458 0.320189 0.758639 Zn\n0.670542 0.320189 0.258639 Zn\n0.170542 0.679811 0.241361 Zn\n0.229350 0.650253 0.910877 As\n0.729350 0.349747 0.589123 As\n0.770650 0.349747 0.089123 As\n0.270650 0.650253 0.410877 As\n0.776797 0.971717 0.420532 As\n0.276797 0.028283 0.079468 As\n0.223203 0.028283 0.579468 As\n0.723203 0.971717 0.920532 As\n0.724460 0.687622 0.732705 As\n0.224460 0.312378 0.767295 As\n0.275540 0.312378 0.267295 As\n0.775540 0.687622 0.232705 As\n0.742523 0.472158 0.796576 O\n0.242523 0.527842 0.703424 O\n0.257477 0.527842 0.203424 O\n0.757477 0.472158 0.296576 O\n0.745387 0.781301 0.794297 O\n0.245387 0.218699 0.705703 O\n0.254613 0.218699 0.205703 O\n0.754613 0.781301 0.294297 O\n0.733551 0.437501 0.983177 O\n0.233551 0.562499 0.516823 O\n0.266449 0.562499 0.016823 O\n0.766449 0.437501 0.483177 O\n0.725114 0.132865 0.633015 O\n0.225114 0.867135 0.866985 O\n0.274886 0.867135 0.366985 O\n0.774886 0.132865 0.133015 O\n0.050719 0.580220 0.893618 O\n0.550719 0.419780 0.606382 O\n0.949281 0.419780 0.106382 O\n0.449281 0.580220 0.393618 O\n0.956403 0.869755 0.452779 O\n0.371719 0.594631 0.861117 O\n0.628281 0.405369 0.138883 O\n0.128281 0.594631 0.361117 O\n0.866321 0.817060 0.949995 O\n0.366321 0.182940 0.550005 O\n0.133679 0.182940 0.050005 O\n0.633679 0.817060 0.449995 O\n0.220320 0.901091 0.686880 O\n0.720320 0.098909 0.813120 O\n0.779680 0.098909 0.313120 O\n0.279680 0.901091 0.186880 O\n0.738972 0.094350 0.466530 O\n0.238972 0.905650 0.033470 O\n0.261028 0.905650 0.533470 O\n0.761028 0.094350 0.966530 O\n0.638901 0.770909 0.152081 O\n0.138901 0.229091 0.347919 O\n0.361099 0.229091 0.847919 O\n0.861099 0.770909 0.652081 O\n0.958901 0.743669 0.184928 O\n0.458901 0.256331 0.315072 O\n0.041099 0.256331 0.815072 O\n0.541099 0.743669 0.684928 O\n0.543597 0.869755 0.952779 O\n0.043597 0.130245 0.547221 O\n0.456403 0.130245 0.047221 O\n0.871719 0.405369 0.638883 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Na",
"Zn",
"As",
"O"
],
"chemical_system": "As-Na-O-Zn",
"density": 3.7001227458796953,
"density_atomic": 0.06861693362064664,
"volume": 1224.187610370345,
"volume_molar": 8.776464412259827,
"formula_full": "Na12 Zn12 As12 O48",
"formula_reduced": "NaZnAsO4",
"formula_anonymous": "ABCD4",
"energy": -487.02795559,
"energy_per_atom": -5.797951852261905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.05195559,
"band_gap": 2.6289,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1064427,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.312000Z",
"spacegroup": 14
}
]
}