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{
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{
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{
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{
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"structure_string": "Ca4 P12 O34\n1.0\n18.404674 0.000000 0.000000\n0.000000 5.861847 0.000000\n0.000000 2.928425 7.226964\nCa P O\n4 12 34\ndirect\n0.573321 0.906748 0.605555 Ca\n0.925504 0.910977 0.105990 Ca\n0.073321 0.093252 0.394445 Ca\n0.425504 0.089023 0.894010 Ca\n0.320356 0.684648 0.727075 P\n0.332274 0.726813 0.333405 P\n0.178804 0.684695 0.226784 P\n0.971607 0.517441 0.556377 P\n0.471607 0.482559 0.443623 P\n0.167055 0.728024 0.831263 P\n0.832274 0.273187 0.666595 P\n0.527579 0.506132 0.053941 P\n0.027579 0.493868 0.946059 P\n0.820356 0.315352 0.272925 P\n0.667055 0.271976 0.168737 P\n0.678804 0.315305 0.773216 P\n0.138121 0.938684 0.673389 O\n0.311835 0.803852 0.500722 O\n0.159590 0.891843 0.284007 O\n0.362220 0.935445 0.175727 O\n0.986748 0.765978 0.407947 O\n0.497282 0.712886 0.462417 O\n0.636122 0.546805 0.716414 O\n0.187262 0.801205 0.000467 O\n0.883340 0.507256 0.586931 O\n0.339446 0.891902 0.784146 O\n0.763032 0.399752 0.712382 O\n0.263032 0.600248 0.287618 O\n0.511101 0.761821 0.917842 O\n0.383340 0.492744 0.413069 O\n0.008536 0.714228 0.987836 O\n0.863763 0.545250 0.216513 O\n0.136122 0.453195 0.283586 O\n0.495936 0.468855 0.252169 O\n0.997282 0.287114 0.537583 O\n0.614966 0.504323 0.095084 O\n0.486748 0.234022 0.592053 O\n0.736325 0.401088 0.212116 O\n0.236325 0.598912 0.787884 O\n0.659590 0.108157 0.715993 O\n0.114966 0.495677 0.904916 O\n0.811835 0.196148 0.499278 O\n0.995936 0.531145 0.747831 O\n0.363763 0.454750 0.783487 O\n0.508536 0.285772 0.012164 O\n0.011101 0.238179 0.082158 O\n0.638121 0.061316 0.326611 O\n0.839446 0.108098 0.215854 O\n0.687262 0.198795 0.999533 O\n0.862220 0.064555 0.824273 O\n",
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"elements": [
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],
"chemical_system": "Ca-O-P",
"density": 2.2915718717345603,
"density_atomic": 0.06412856251292376,
"volume": 779.6837795938986,
"volume_molar": 9.390730938006547,
"formula_full": "Ca4 P12 O34",
"formula_reduced": "Ca2P6O17",
"formula_anonymous": "A2B6C17",
"energy": -384.03502981,
"energy_per_atom": -7.6807005962,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.67702981,
"band_gap": 5.3661,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.586000Z",
"spacegroup": 4
},
{
"id": "mp-8128",
"created_at": "2022-09-04T14:40:59.122459Z",
"structure_string": "Na2 Nd2 O4\n1.0\n-2.383676 2.383676 5.554208\n2.383676 -2.383676 5.554208\n2.383676 2.383676 -5.554208\nNa Nd O\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Nd\n0.250000 0.750000 0.500000 Nd\n0.282169 0.282169 0.000000 O\n0.032169 0.532169 0.500000 O\n0.717831 0.717831 0.000000 O\n0.467831 0.967831 0.500000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Nd",
"O"
],
"chemical_system": "Na-Nd-O",
"density": 5.241535003860337,
"density_atomic": 0.06337433400244988,
"volume": 126.23406819061393,
"volume_molar": 9.502491591891445,
"formula_full": "Na2 Nd2 O4",
"formula_reduced": "NaNdO2",
"formula_anonymous": "ABC2",
"energy": -55.91461981,
"energy_per_atom": -6.98932747625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.16661981,
"band_gap": 3.3353,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.75e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.209000Z",
"spacegroup": 141
}
]
}