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{
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"volume_molar": 7.139479492806059,
"formula_full": "Zr1 Ta1 C1 N1",
"formula_reduced": "ZrTaCN",
"formula_anonymous": "ABCD",
"energy": -42.54721039,
"energy_per_atom": -10.6368025975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.18621039,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.489000Z",
"spacegroup": 160
},
{
"id": "mp-505396",
"created_at": "2022-09-04T14:46:40.757819Z",
"structure_string": "Cs4 Na12 Pb4 O16\n1.0\n6.865152 0.000000 0.000000\n1.624495 8.699840 0.000000\n2.795940 1.024593 11.420425\nCs Na Pb O\n4 12 4 16\ndirect\n0.992811 0.617481 0.120043 Cs\n0.007189 0.382519 0.879957 Cs\n0.957656 0.858116 0.374361 Cs\n0.042344 0.141884 0.625639 Cs\n0.429255 0.042874 0.376082 Na\n0.570745 0.957126 0.623918 Na\n0.814984 0.052185 0.105836 Na\n0.185016 0.947815 0.894164 Na\n0.540213 0.430092 0.125869 Na\n0.459787 0.569908 0.874131 Na\n0.187273 0.443396 0.397272 Na\n0.812727 0.556604 0.602728 Na\n0.195348 0.177781 0.146241 Na\n0.804652 0.822219 0.853759 Na\n0.519399 0.673540 0.386276 Na\n0.480601 0.326460 0.613724 Na\n0.825808 0.292022 0.352102 Pb\n0.174192 0.707978 0.647898 Pb\n0.438695 0.795520 0.131935 Pb\n0.561305 0.204480 0.868065 Pb\n0.135175 0.200426 0.351626 O\n0.864825 0.799574 0.648374 O\n0.381479 0.332549 0.004940 O\n0.618521 0.667451 0.995060 O\n0.337944 0.612146 0.255457 O\n0.662056 0.387854 0.744543 O\n0.811283 0.509502 0.411704 O\n0.188717 0.490498 0.588296 O\n0.176320 0.936757 0.094070 O\n0.823680 0.063243 0.905930 O\n0.831072 0.287705 0.173333 O\n0.168928 0.712295 0.826667 O\n0.606797 0.888085 0.226075 O\n0.393203 0.111915 0.773925 O\n0.625745 0.159219 0.466911 O\n0.374255 0.840781 0.533089 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Pb",
"O"
],
"chemical_system": "Cs-Na-O-Pb",
"density": 4.606732281387911,
"density_atomic": 0.05277871495237952,
"volume": 682.0931512349553,
"volume_molar": 11.410169356024637,
"formula_full": "Cs4 Na12 Pb4 O16",
"formula_reduced": "CsNa3PbO4",
"formula_anonymous": "ABC3D4",
"energy": -171.04409662999996,
"energy_per_atom": -4.751224906388888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.05209663,
"band_gap": 1.6896999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009859,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.493000Z",
"spacegroup": 2
}
]
}