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{
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{
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"structure_string": "Zr4 Te28 Se4 Cl24\n1.0\n11.985067 0.000000 0.000000\n0.000000 11.777939 0.000000\n0.000000 5.435655 14.706956\nZr Te Se Cl\n4 28 4 24\ndirect\n0.714849 0.794129 0.098975 Zr\n0.285151 0.205871 0.901025 Zr\n0.214849 0.205871 0.401025 Zr\n0.785151 0.794129 0.598975 Zr\n0.213021 0.844723 0.163144 Te\n0.786979 0.155277 0.836856 Te\n0.713021 0.155277 0.336856 Te\n0.286979 0.844723 0.663144 Te\n0.985210 0.731677 0.351095 Te\n0.014790 0.268323 0.648905 Te\n0.485210 0.268323 0.148905 Te\n0.514790 0.731677 0.851095 Te\n0.339494 0.874171 0.301947 Te\n0.660506 0.125829 0.698053 Te\n0.839494 0.125829 0.198053 Te\n0.160506 0.874171 0.801947 Te\n0.632111 0.378242 0.231365 Te\n0.367889 0.621758 0.768635 Te\n0.132111 0.621758 0.268635 Te\n0.867889 0.378242 0.731365 Te\n0.648981 0.197260 0.051042 Te\n0.351019 0.802740 0.948958 Te\n0.148981 0.802740 0.448958 Te\n0.851019 0.197260 0.551042 Te\n0.949851 0.346580 0.142595 Te\n0.050149 0.653420 0.857405 Te\n0.449851 0.653420 0.357405 Te\n0.550149 0.346580 0.642595 Te\n0.436921 0.646892 0.535713 Te\n0.563079 0.353108 0.464287 Te\n0.936921 0.353108 0.964287 Te\n0.063079 0.646892 0.035713 Te\n0.772176 0.406577 0.465221 Se\n0.227824 0.593423 0.534779 Se\n0.272176 0.593423 0.034779 Se\n0.727824 0.406577 0.965221 Se\n0.882284 0.929461 0.458718 Cl\n0.117716 0.070539 0.541282 Cl\n0.382284 0.070539 0.041282 Cl\n0.617716 0.929461 0.958718 Cl\n0.705423 0.686451 0.502327 Cl\n0.294577 0.313549 0.497673 Cl\n0.205423 0.313549 0.997673 Cl\n0.794577 0.686451 0.002327 Cl\n0.878874 0.926805 0.070115 Cl\n0.121126 0.073195 0.929885 Cl\n0.378874 0.073195 0.429885 Cl\n0.621126 0.926805 0.570115 Cl\n0.639193 0.913552 0.191454 Cl\n0.360807 0.086448 0.808546 Cl\n0.139193 0.086448 0.308546 Cl\n0.860807 0.913552 0.691454 Cl\n0.800966 0.641441 0.235476 Cl\n0.199034 0.358559 0.764524 Cl\n0.300966 0.358559 0.264524 Cl\n0.699034 0.641441 0.735476 Cl\n0.540850 0.666386 0.133756 Cl\n0.459150 0.333614 0.866244 Cl\n0.040850 0.333614 0.366244 Cl\n0.959150 0.666386 0.633756 Cl\n",
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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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{
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"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
}
]
}