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{
"id": "mp-1203906",
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{
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{
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"structure_string": "K12 In4 Cl24\n1.0\n7.749133 0.000000 0.000000\n0.000000 12.589260 0.000000\n0.000000 4.213181 12.295564\nK In Cl\n12 4 24\ndirect\n0.067677 0.611485 0.679044 K\n0.977603 0.138444 0.099811 K\n0.438207 0.236322 0.315778 K\n0.022397 0.861556 0.900189 K\n0.432323 0.111485 0.679044 K\n0.561793 0.763678 0.684222 K\n0.477603 0.361556 0.900189 K\n0.567677 0.888515 0.320956 K\n0.061793 0.736322 0.315778 K\n0.522397 0.638444 0.099811 K\n0.932323 0.388515 0.320956 K\n0.938207 0.263678 0.684222 K\n0.000000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.500000 0.500000 0.500000 In\n0.500000 0.000000 0.000000 In\n0.294921 0.496016 0.349475 Cl\n0.989484 0.373268 0.885175 Cl\n0.718732 0.408897 0.101468 Cl\n0.136346 0.187747 0.499637 Cl\n0.290090 0.394859 0.652040 Cl\n0.790090 0.105141 0.347960 Cl\n0.822286 0.650686 0.863128 Cl\n0.010516 0.626732 0.114825 Cl\n0.794921 0.003984 0.650525 Cl\n0.177714 0.349314 0.136872 Cl\n0.863654 0.812253 0.500363 Cl\n0.363654 0.687747 0.499637 Cl\n0.510516 0.873268 0.885175 Cl\n0.489484 0.126732 0.114825 Cl\n0.322286 0.849314 0.136872 Cl\n0.781268 0.908897 0.101468 Cl\n0.205079 0.996016 0.349475 Cl\n0.209910 0.894859 0.652040 Cl\n0.281268 0.591103 0.898532 Cl\n0.705079 0.503984 0.650525 Cl\n0.677714 0.150686 0.863128 Cl\n0.218732 0.091103 0.898532 Cl\n0.636346 0.312253 0.500363 Cl\n0.709910 0.605141 0.347960 Cl\n",
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{
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{
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{
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"density_atomic": 0.06252295432804952,
"volume": 1023.6240543625086,
"volume_molar": 9.631887719832685,
"formula_full": "C16 N36 O12",
"formula_reduced": "C4(N3O)3",
"formula_anonymous": "A3B4C9",
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"energy_per_atom": -7.28371945640625,
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"energy_uncorrected": -444.91804521,
"band_gap": 0.2706999999999999,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.313000Z",
"spacegroup": 33
},
{
"id": "mp-1219525",
"created_at": "2022-09-04T14:43:17.706028Z",
"structure_string": "Re2 B2 Mo2\n1.0\n2.794114 -2.794114 -2.347763\n-2.746487 -2.746487 2.347763\n-2.746487 -2.746487 -2.347763\nRe B Mo\n2 2 2\ndirect\n0.162178 0.831089 0.668911 Re\n0.837822 0.168911 0.331089 Re\n0.000000 0.250000 0.750000 B\n0.000000 0.750000 0.250000 B\n0.500000 0.332424 0.832424 Mo\n0.500000 0.667576 0.167576 Mo\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Re",
"B",
"Mo"
],
"chemical_system": "B-Mo-Re",
"density": 13.500459203280675,
"density_atomic": 0.08325596058980109,
"volume": 72.06691217655597,
"volume_molar": 7.2332848210963,
"formula_full": "Re2 B2 Mo2",
"formula_reduced": "ReBMo",
"formula_anonymous": "ABC",
"energy": -61.63994493,
"energy_per_atom": -10.273324155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -61.63994493,
"band_gap": 0.0,
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"total_magnetization": 0.0004337,
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"updated_at": "2021-11-28T01:36:05.728000Z",
"spacegroup": 69
},
{
"id": "mp-3038",
"created_at": "2022-09-04T14:43:17.708405Z",
"structure_string": "Al2 Hg1 Se4\n1.0\n-2.940321 2.940321 5.461965\n2.940321 -2.940321 5.461965\n2.940321 2.940321 -5.461965\nAl Hg Se\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Hg\n0.865511 0.408139 0.997393 Se\n0.410746 0.868118 0.002607 Se\n0.591861 0.589254 0.457372 Se\n0.131882 0.134489 0.542628 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Hg",
"Se"
],
"chemical_system": "Al-Hg-Se",
"density": 5.0144689650166425,
"density_atomic": 0.03705950758003383,
"volume": 188.88540234601814,
"volume_molar": 16.249921149099364,
"formula_full": "Al2 Hg1 Se4",
"formula_reduced": "Al2HgSe4",
"formula_anonymous": "AB2C4",
"energy": -28.49540321,
"energy_per_atom": -4.070771887142857,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -26.60740321,
"band_gap": 1.4253999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.178000Z",
"spacegroup": 82
}
]
}