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{
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{
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{
"id": "mp-1211660",
"created_at": "2022-09-04T14:46:26.387533Z",
"structure_string": "La2 Cu1 Te2 O1\n1.0\n3.672170 0.000000 0.000000\n0.000000 3.672170 0.000000\n0.000000 0.000000 15.395424\nLa Cu Te O\n2 1 2 1\ndirect\n0.500000 0.500000 0.636706 La\n0.500000 0.500000 0.363294 La\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.157610 Te\n0.500000 0.500000 0.842390 Te\n0.500000 0.500000 0.500000 O\n",
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{
"id": "mp-650007",
"created_at": "2022-09-04T14:42:08.104767Z",
"structure_string": "Cs8 Tl2 Sb2 Cl24\n1.0\n-5.371792 5.371792 10.792483\n5.371792 -5.371792 10.792483\n5.371792 5.371792 -10.792483\nCs Tl Sb Cl\n8 2 2 24\ndirect\n0.875000 0.903565 0.528565 Cs\n0.653565 0.125000 0.028565 Cs\n0.375000 0.903565 0.028565 Cs\n0.875000 0.346435 0.971435 Cs\n0.653565 0.625000 0.528565 Cs\n0.096435 0.125000 0.471435 Cs\n0.375000 0.346435 0.471435 Cs\n0.096435 0.625000 0.971435 Cs\n0.000000 0.000000 0.000000 Tl\n0.750000 0.250000 0.500000 Tl\n0.250000 0.750000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000082 0.253808 0.746273 Cl\n0.726699 0.500931 0.225768 Cl\n0.023301 0.749069 0.274232 Cl\n0.499069 0.724837 0.225768 Cl\n0.499069 0.273301 0.774232 Cl\n0.627710 0.127710 0.500000 Cl\n0.749918 0.996192 0.753727 Cl\n0.746192 0.999918 0.253727 Cl\n0.137668 0.637668 0.500000 Cl\n0.877710 0.877710 0.000000 Cl\n0.250931 0.976699 0.725768 Cl\n0.872290 0.372290 0.500000 Cl\n0.507535 0.253808 0.253727 Cl\n0.250931 0.525163 0.274232 Cl\n0.275163 0.500931 0.774232 Cl\n0.003808 0.250082 0.246273 Cl\n0.242465 0.996192 0.246273 Cl\n0.612332 0.612332 0.000000 Cl\n0.122290 0.122290 0.000000 Cl\n0.362332 0.862332 0.500000 Cl\n0.003808 0.757535 0.753727 Cl\n0.474837 0.749069 0.725768 Cl\n0.387668 0.387668 0.000000 Cl\n0.746192 0.492465 0.746273 Cl\n",
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{
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"structure_string": "Fe2 N2 Cl6\n1.0\n0.000000 0.000000 -5.609413\n-4.220363 -7.309884 0.000000\n-4.220363 7.309884 0.000000\nFe N Cl\n2 2 6\ndirect\n0.061469 0.000000 0.000000 Fe\n0.561469 0.000000 0.000000 Fe\n0.758259 0.666667 0.333333 N\n0.258259 0.333333 0.666667 N\n0.810087 0.121323 0.242646 Cl\n0.810087 0.121323 0.878677 Cl\n0.310087 0.878677 0.757354 Cl\n0.810087 0.757354 0.878677 Cl\n0.310087 0.878677 0.121323 Cl\n0.310087 0.242646 0.121323 Cl\n",
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{
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"Cu",
"Hg",
"I"
],
"chemical_system": "Cu-Hg-I",
"density": 5.723582169337429,
"density_atomic": 0.02888513792311492,
"volume": 242.3391578960871,
"volume_molar": 20.84857886443003,
"formula_full": "Cu2 Hg1 I4",
"formula_reduced": "Cu2HgI4",
"formula_anonymous": "AB2C4",
"energy": -17.717442669999997,
"energy_per_atom": -2.531063238571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.20144267,
"band_gap": 0.5589000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020245,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.429000Z",
"spacegroup": 121
}
]
}