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{
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{
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{
"id": "mp-1207395",
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"formula_full": "Zr2 Hg6 S4 Br12",
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{
"id": "mp-554183",
"created_at": "2022-09-04T14:41:53.249584Z",
"structure_string": "Zr2 Hg6 S4 Cl12\n1.0\n7.544576 0.000000 0.000000\n0.000000 6.784090 0.000000\n0.000000 0.341387 13.279956\nZr Hg S Cl\n2 6 4 12\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.794725 0.991566 0.759524 Hg\n0.205275 0.008434 0.240476 Hg\n0.294725 0.008434 0.740476 Hg\n0.705275 0.991566 0.259524 Hg\n0.000000 0.000000 0.500000 Hg\n0.500000 0.000000 0.000000 Hg\n0.960958 0.152608 0.332007 S\n0.460958 0.847392 0.167993 S\n0.539042 0.152608 0.832007 S\n0.039042 0.847392 0.667993 S\n0.950559 0.647516 0.167268 Cl\n0.287000 0.366947 0.063768 Cl\n0.713000 0.633053 0.936232 Cl\n0.549441 0.647516 0.667268 Cl\n0.787000 0.633053 0.436232 Cl\n0.853172 0.186549 0.059417 Cl\n0.450559 0.352484 0.332732 Cl\n0.049441 0.352484 0.832732 Cl\n0.146828 0.813451 0.940583 Cl\n0.213000 0.366947 0.563768 Cl\n0.646828 0.186549 0.559417 Cl\n0.353172 0.813451 0.440583 Cl\n",
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"formula_full": "Zr2 Hg6 S4 Cl12",
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{
"id": "mp-569970",
"created_at": "2022-09-04T14:45:18.358060Z",
"structure_string": "Zr2 Hg6 Se4 Br12\n1.0\n7.793283 0.000000 0.000000\n0.000000 7.187285 0.000000\n0.000000 0.484507 13.887218\nZr Hg Se Br\n2 6 4 12\ndirect\n0.000000 0.500000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.199859 0.007114 0.238602 Hg\n0.800141 0.992886 0.761398 Hg\n0.300141 0.007114 0.738602 Hg\n0.699859 0.992886 0.261398 Hg\n0.500000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.541903 0.162208 0.831909 Se\n0.958097 0.162208 0.331909 Se\n0.458097 0.837792 0.168091 Se\n0.041903 0.837792 0.668091 Se\n0.202425 0.369078 0.563687 Br\n0.050187 0.356441 0.829305 Br\n0.449813 0.356441 0.329305 Br\n0.702425 0.630922 0.936313 Br\n0.297575 0.369078 0.063687 Br\n0.146510 0.817977 0.938780 Br\n0.550187 0.643559 0.670695 Br\n0.853490 0.182023 0.061220 Br\n0.797575 0.630922 0.436313 Br\n0.646510 0.182023 0.561220 Br\n0.949813 0.643559 0.170695 Br\n0.353490 0.817977 0.438780 Br\n",
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"chemical_system": "Br-Hg-Se-Zr",
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"formula_full": "Zr2 Hg6 Se4 Br12",
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{
"id": "mp-570520",
"created_at": "2022-09-04T14:40:31.139150Z",
"structure_string": "Zr2 Hg6 Se4 Cl12\n1.0\n7.732309 0.000000 0.000000\n0.000000 6.785931 0.000000\n0.000000 0.416863 13.497250\nZr Hg Se Cl\n2 6 4 12\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.294358 0.006852 0.739137 Hg\n0.794358 0.993148 0.760863 Hg\n0.205642 0.006852 0.239137 Hg\n0.500000 0.000000 0.000000 Hg\n0.705642 0.993148 0.260863 Hg\n0.000000 0.000000 0.500000 Hg\n0.462922 0.821024 0.168990 Se\n0.962922 0.178976 0.331010 Se\n0.037078 0.821024 0.668990 Se\n0.537078 0.178976 0.831010 Se\n0.351056 0.809168 0.441771 Cl\n0.221935 0.363415 0.565567 Cl\n0.050503 0.351511 0.835917 Cl\n0.278065 0.363415 0.065567 Cl\n0.778065 0.636585 0.434433 Cl\n0.148944 0.809168 0.941771 Cl\n0.449497 0.351511 0.335917 Cl\n0.851056 0.190832 0.058229 Cl\n0.949497 0.648489 0.164083 Cl\n0.550503 0.648489 0.664083 Cl\n0.648944 0.190832 0.558229 Cl\n0.721935 0.636585 0.934433 Cl\n",
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{
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{
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"id": "mp-1096411",
"created_at": "2022-09-04T14:42:56.808455Z",
"structure_string": "Zr2 In1 Tc1\n1.0\n-5.268322 5.401307 7.759261\n5.268322 -5.401307 7.759261\n5.268322 5.401307 -7.759261\nZr In Tc\n2 1 1\ndirect\n0.000000 0.212741 0.212741 Zr\n0.000000 0.787259 0.787259 Zr\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"In",
"Tc"
],
"chemical_system": "In-Tc-Zr",
"density": 0.7431680505985789,
"density_atomic": 0.004529064084020451,
"volume": 883.1846769651356,
"volume_molar": 132.96656104397942,
"formula_full": "Zr2 In1 Tc1",
"formula_reduced": "Zr2InTc",
"formula_anonymous": "ABC2",
"energy": -18.22065531,
"energy_per_atom": -4.5551638275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.22065531,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0003172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.458000Z",
"spacegroup": 71
}
]
}