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{
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{
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{
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{
"id": "mp-1188030",
"created_at": "2022-09-04T14:46:14.104000Z",
"structure_string": "Zr3 Cd1\n1.0\n-2.213130 2.213130 4.581214\n2.213130 -2.213130 4.581214\n2.213130 2.213130 -4.581214\nZr Cd\n3 1\ndirect\n0.750000 0.250000 0.500000 Zr\n0.250000 0.750000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Cd\n",
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{
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"structure_string": "Zr3 Cd1\n1.0\n4.468662 0.000000 0.000000\n0.000000 4.468662 0.000000\n0.000000 0.000000 4.468662\nZr Cd\n3 1\ndirect\n0.000000 0.500000 0.500000 Zr\n0.500000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Cd\n",
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{
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{
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{
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{
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"total_magnetization": 0.0001258,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:08.020000Z",
"spacegroup": 2
},
{
"id": "mp-531975",
"created_at": "2022-09-04T14:41:25.079676Z",
"structure_string": "Zr6 Bi20 Br36\n1.0\n7.454642 -12.911818 0.000000\n7.454642 12.911818 0.000000\n0.000000 0.000000 11.656884\nZr Bi Br\n6 20 36\ndirect\n0.230474 0.894917 0.242838 Zr\n0.105083 0.335556 0.242838 Zr\n0.335556 0.230474 0.742838 Zr\n0.664444 0.769526 0.242838 Zr\n0.894917 0.664444 0.742838 Zr\n0.769526 0.105083 0.742838 Zr\n0.124714 0.524971 0.745287 Bi\n0.239784 0.714957 0.569909 Bi\n0.236435 0.712265 0.913503 Bi\n0.400257 0.875286 0.745287 Bi\n0.287735 0.524169 0.913503 Bi\n0.285043 0.524827 0.569909 Bi\n0.475173 0.760216 0.569909 Bi\n0.475831 0.763565 0.913503 Bi\n0.475029 0.599743 0.745287 Bi\n0.524971 0.400257 0.245287 Bi\n0.524827 0.239784 0.069909 Bi\n0.524169 0.236435 0.413503 Bi\n0.712265 0.475831 0.413503 Bi\n0.714957 0.475173 0.069909 Bi\n0.000000 0.000000 0.387371 Bi\n0.000000 0.000000 0.887371 Bi\n0.599743 0.124714 0.245287 Bi\n0.760216 0.285043 0.069909 Bi\n0.763565 0.287735 0.413503 Bi\n0.875286 0.475029 0.245287 Bi\n0.080521 0.861782 0.403523 Br\n0.092284 0.840499 0.087938 Br\n0.092453 0.806265 0.741692 Br\n0.070865 0.446928 0.090514 Br\n0.059532 0.424741 0.422684 Br\n0.182108 0.701926 0.281454 Br\n0.365209 0.940468 0.422684 Br\n0.376063 0.929135 0.090514 Br\n0.159501 0.251785 0.087938 Br\n0.138218 0.218738 0.403523 Br\n0.193735 0.286188 0.741692 Br\n0.298074 0.480182 0.281454 Br\n0.519818 0.817892 0.281454 Br\n0.251785 0.092284 0.587938 Br\n0.218738 0.080521 0.903523 Br\n0.286188 0.092453 0.241692 Br\n0.446928 0.376063 0.590514 Br\n0.424741 0.365209 0.922684 Br\n0.553072 0.623937 0.090514 Br\n0.575259 0.634791 0.422684 Br\n0.713812 0.907547 0.741692 Br\n0.748215 0.907716 0.087938 Br\n0.781262 0.919479 0.403523 Br\n0.480182 0.182108 0.781454 Br\n0.701926 0.519818 0.781454 Br\n0.806265 0.713812 0.241692 Br\n0.840499 0.748215 0.587938 Br\n0.861782 0.781262 0.903523 Br\n0.634791 0.059532 0.922684 Br\n0.623937 0.070865 0.590514 Br\n0.817892 0.298074 0.781454 Br\n0.929135 0.553072 0.590514 Br\n0.940468 0.575259 0.922684 Br\n0.907547 0.193735 0.241692 Br\n0.919479 0.138218 0.903523 Br\n0.907716 0.159501 0.587938 Br\n",
"nsites": 62,
"nelements": 3,
"elements": [
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"Bi",
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],
"chemical_system": "Bi-Br-Zr",
"density": 5.626466808847413,
"density_atomic": 0.027628991416520813,
"volume": 2244.0196627274267,
"volume_molar": 21.796455285729497,
"formula_full": "Zr6 Bi20 Br36",
"formula_reduced": "Zr3(Bi5Br9)2",
"formula_anonymous": "A3B10C18",
"energy": -256.3343389,
"energy_per_atom": -4.134424820967742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.1103389,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0558288,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.693000Z",
"spacegroup": 173
},
{
"id": "mp-1207419",
"created_at": "2022-09-04T14:43:11.970518Z",
"structure_string": "Zr12 Bi20\n1.0\n7.067837 0.000000 0.000000\n0.000000 7.067837 0.000000\n0.000000 0.000000 17.285293\nZr Bi\n12 20\ndirect\n0.000000 0.500000 0.587675 Zr\n0.500000 0.000000 0.412325 Zr\n0.500000 0.000000 0.087675 Zr\n0.000000 0.500000 0.912325 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.324870 Zr\n0.000000 0.000000 0.675130 Zr\n0.500000 0.500000 0.824870 Zr\n0.500000 0.500000 0.175130 Zr\n0.000000 0.500000 0.250000 Zr\n0.500000 0.000000 0.750000 Zr\n0.341416 0.305754 0.651643 Bi\n0.658584 0.694246 0.651643 Bi\n0.305754 0.658584 0.348357 Bi\n0.841416 0.194246 0.151643 Bi\n0.694246 0.341416 0.348357 Bi\n0.158584 0.805754 0.151643 Bi\n0.805754 0.841416 0.848357 Bi\n0.194246 0.158584 0.848357 Bi\n0.329414 0.170586 0.250000 Bi\n0.670586 0.829414 0.250000 Bi\n0.170586 0.670586 0.750000 Bi\n0.829414 0.329414 0.750000 Bi\n0.230640 0.345074 0.051915 Bi\n0.769360 0.654926 0.051915 Bi\n0.345074 0.769360 0.948085 Bi\n0.730640 0.154926 0.551915 Bi\n0.654926 0.230640 0.948085 Bi\n0.269360 0.845074 0.551915 Bi\n0.845074 0.730640 0.448085 Bi\n0.154926 0.269360 0.448085 Bi\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Zr",
"Bi"
],
"chemical_system": "Bi-Zr",
"density": 10.142938701394487,
"density_atomic": 0.03705955348790916,
"volume": 863.4750553710837,
"volume_molar": 16.249901019354564,
"formula_full": "Zr12 Bi20",
"formula_reduced": "Zr3Bi5",
"formula_anonymous": "A3B5",
"energy": -189.86527525,
"energy_per_atom": -5.9332898515625,
"energy_above_hull": null,
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"energy_uncorrected": -189.86527525,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 2.59e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.806000Z",
"spacegroup": 118
}
]
}