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"structure_string": "Nd12 Se4 Br4 N8\n1.0\n4.107489 0.000000 0.000000\n-0.000000 12.647301 0.000000\n0.000000 0.000000 13.280070\nNd Se Br N\n12 4 4 8\ndirect\n0.250000 0.889893 0.410918 Nd\n0.750000 0.384727 0.477716 Nd\n0.250000 0.615273 0.522284 Nd\n0.750000 0.844789 0.802111 Nd\n0.750000 0.389893 0.089082 Nd\n0.250000 0.155211 0.197889 Nd\n0.250000 0.344789 0.697889 Nd\n0.750000 0.115273 0.977716 Nd\n0.750000 0.110107 0.589082 Nd\n0.250000 0.610107 0.910918 Nd\n0.750000 0.655211 0.302111 Nd\n0.250000 0.884727 0.022284 Nd\n0.250000 0.353086 0.934948 Se\n0.750000 0.853086 0.565052 Se\n0.250000 0.146914 0.434948 Se\n0.750000 0.646914 0.065052 Se\n0.250000 0.441073 0.256890 Br\n0.750000 0.941073 0.243110 Br\n0.750000 0.558927 0.743110 Br\n0.250000 0.058927 0.756890 Br\n0.750000 0.933247 0.947079 N\n0.250000 0.433247 0.552921 N\n0.750000 0.227823 0.143041 N\n0.250000 0.772177 0.856959 N\n0.250000 0.066753 0.052921 N\n0.750000 0.272177 0.643041 N\n0.250000 0.727823 0.356959 N\n0.750000 0.566753 0.447079 N\n",
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"formula_full": "P16 S12 I8",
"formula_reduced": "P4S3I2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 2.2122282833333333,
"spacegroup": 62
}
]
}