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{
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{
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{
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"structure_string": "Na2 Pr4 Cl12\n1.0\n3.955706 0.000000 0.000000\n0.000000 7.989912 0.000000\n0.000000 7.989339 13.862611\nNa Pr Cl\n2 4 12\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.750072 0.833303 0.666681 Pr\n0.749928 0.833303 0.166681 Pr\n0.250072 0.166697 0.833319 Pr\n0.249928 0.166697 0.333319 Pr\n0.250255 0.118928 0.539781 Cl\n0.250947 0.801426 0.809421 Cl\n0.748648 0.419060 0.849472 Cl\n0.248648 0.580940 0.650528 Cl\n0.249745 0.118928 0.039781 Cl\n0.249053 0.801426 0.309421 Cl\n0.750947 0.198574 0.690579 Cl\n0.750255 0.881072 0.960219 Cl\n0.751352 0.419060 0.349472 Cl\n0.251352 0.580940 0.150528 Cl\n0.749053 0.198574 0.190579 Cl\n0.749745 0.881072 0.460219 Cl\n",
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{
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{
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{
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},
{
"id": "mp-20457",
"created_at": "2022-09-04T14:48:10.316864Z",
"structure_string": "In1 P1\n1.0\n0.000000 2.768834 2.768834\n2.768834 0.000000 2.768834\n2.768834 2.768834 0.000000\nIn P\n1 1\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 P\n",
"nsites": 2,
"nelements": 2,
"elements": [
"In",
"P"
],
"chemical_system": "In-P",
"density": 5.702447935828025,
"density_atomic": 0.04710958107220805,
"volume": 42.454208984250236,
"volume_molar": 12.78326111788058,
"formula_full": "In1 P1",
"formula_reduced": "InP",
"formula_anonymous": "AB",
"energy": -8.10592574,
"energy_per_atom": -4.05296287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.10592574,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012054,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.841000Z",
"spacegroup": 225
}
]
}