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{
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{
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"created_at": "2022-09-04T14:40:13.218223Z",
"structure_string": "In1 Cu3 Hg1 Se4\n1.0\n6.042629 0.000000 0.000000\n0.000000 6.042629 0.000000\n0.000000 0.000000 6.042629\nIn Cu Hg Se\n1 3 1 4\ndirect\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Hg\n0.246266 0.246266 0.246266 Se\n0.753734 0.753734 0.246266 Se\n0.246266 0.753734 0.753734 Se\n0.753734 0.246266 0.753734 Se\n",
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"created_at": "2022-09-04T14:40:11.205573Z",
"structure_string": "Nd4 Ti6 Bi4 O24\n1.0\n2.713182 -16.681164 0.000000\n2.713182 16.681164 0.000000\n0.000000 0.000000 5.466369\nNd Ti Bi O\n4 6 4 24\ndirect\n0.581942 0.450996 0.996755 Nd\n0.450996 0.581942 0.003245 Nd\n0.950996 0.081942 0.496755 Nd\n0.081942 0.950996 0.503245 Nd\n0.006437 0.006437 0.000000 Ti\n0.506437 0.506437 0.500000 Ti\n0.884091 0.139334 0.999305 Ti\n0.139334 0.884091 0.000695 Ti\n0.639334 0.384091 0.499305 Ti\n0.384091 0.639334 0.500695 Ti\n0.796622 0.219275 0.473432 Bi\n0.219275 0.796622 0.526568 Bi\n0.719275 0.296622 0.973432 Bi\n0.296622 0.719275 0.026568 Bi\n0.052484 0.939394 0.080278 O\n0.939394 0.052484 0.919722 O\n0.439394 0.552484 0.580278 O\n0.552484 0.439394 0.419722 O\n0.153913 0.370770 0.244361 O\n0.370770 0.153913 0.755639 O\n0.870770 0.653913 0.744361 O\n0.653913 0.870770 0.255639 O\n0.008167 0.509885 0.247833 O\n0.509885 0.008167 0.752167 O\n0.009885 0.508167 0.747833 O\n0.508167 0.009885 0.252167 O\n0.834667 0.194747 0.064376 O\n0.194747 0.834667 0.935624 O\n0.694747 0.334667 0.564376 O\n0.334667 0.694747 0.435624 O\n0.871371 0.627786 0.242727 O\n0.627786 0.871371 0.757273 O\n0.127786 0.371371 0.742727 O\n0.371371 0.127786 0.257273 O\n0.230822 0.256095 0.253143 O\n0.256095 0.230822 0.746857 O\n0.756095 0.730822 0.753143 O\n0.730822 0.756095 0.246857 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
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"Bi",
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],
"chemical_system": "Bi-Nd-O-Ti",
"density": 6.994049152159128,
"density_atomic": 0.0767979056949629,
"volume": 494.8051598038874,
"volume_molar": 7.84154295029817,
"formula_full": "Nd4 Ti6 Bi4 O24",
"formula_reduced": "Nd2Ti3(BiO6)2",
"formula_anonymous": "A2B2C3D12",
"energy": -320.83133077,
"energy_per_atom": -8.442929757105263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.34333077,
"band_gap": 2.2573,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.008295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.280000Z",
"spacegroup": 41
},
{
"id": "mp-14433",
"created_at": "2022-09-04T14:40:23.636862Z",
"structure_string": "Na2 Ge4 N6\n1.0\n2.922609 -4.978117 0.000000\n2.922609 4.978117 0.000000\n0.000000 0.000000 5.186497\nNa Ge N\n2 4 6\ndirect\n0.338692 0.338692 0.504713 Na\n0.661308 0.661308 0.004713 Na\n0.988317 0.324128 0.975537 Ge\n0.011683 0.675872 0.475537 Ge\n0.675872 0.011683 0.475537 Ge\n0.324128 0.988317 0.975537 Ge\n0.257964 0.257964 0.045654 N\n0.742036 0.742036 0.545654 N\n0.341340 0.923956 0.620279 N\n0.923956 0.341340 0.620279 N\n0.076044 0.658660 0.120279 N\n0.658660 0.076044 0.120279 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Ge",
"N"
],
"chemical_system": "Ge-N-Na",
"density": 4.627617988374009,
"density_atomic": 0.07951357908360472,
"volume": 150.91761857911808,
"volume_molar": 7.573726185395335,
"formula_full": "Na2 Ge4 N6",
"formula_reduced": "NaGe2N3",
"formula_anonymous": "AB2C3",
"energy": -75.8052474,
"energy_per_atom": -6.31710395,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.6392474,
"band_gap": 2.3402,
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"is_magnetic": false,
"total_magnetization": 0.0002538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.275000Z",
"spacegroup": 36
}
]
}