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"structure_string": "Zr6 Bi2\n1.0\n3.182546 -5.512332 0.000000\n3.182546 5.512332 0.000000\n0.000000 0.000000 5.313165\nZr Bi\n6 2\ndirect\n0.163060 0.326121 0.250000 Zr\n0.673879 0.836940 0.250000 Zr\n0.163060 0.836940 0.250000 Zr\n0.836940 0.673879 0.750000 Zr\n0.326121 0.163060 0.750000 Zr\n0.836940 0.163060 0.750000 Zr\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Bi-Zr",
"density": 8.598450752744528,
"density_atomic": 0.04291376632031659,
"volume": 186.42036544372414,
"volume_molar": 14.033121015409332,
"formula_full": "Zr6 Bi2",
"formula_reduced": "Zr3Bi",
"formula_anonymous": "AB3",
"energy": -60.55913083,
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"is_stable": null,
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"energy_uncorrected": -60.55913083,
"band_gap": 0.0,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.797000Z",
"spacegroup": 194
},
{
"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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],
"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,
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"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-1207398",
"created_at": "2022-09-04T14:43:09.779079Z",
"structure_string": "Zr6 Be15 Pd8\n1.0\n0.000000 5.738417 5.738417\n5.738417 0.000000 5.738417\n5.738417 5.738417 0.000000\nZr Be Pd\n6 15 8\ndirect\n0.697541 0.302459 0.302459 Zr\n0.302459 0.697541 0.697541 Zr\n0.302459 0.697541 0.302459 Zr\n0.697541 0.302459 0.697541 Zr\n0.302459 0.302459 0.697541 Zr\n0.697541 0.697541 0.302459 Zr\n0.325356 0.325356 0.325356 Be\n0.674644 0.674644 0.674644 Be\n0.325356 0.325356 0.023931 Be\n0.325356 0.023931 0.325356 Be\n0.674644 0.674644 0.976069 Be\n0.674644 0.976069 0.674644 Be\n0.023931 0.325356 0.325356 Be\n0.976069 0.674644 0.674644 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Be\n0.000000 0.500000 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.000000 0.000000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Be\n0.125151 0.125151 0.125151 Pd\n0.874849 0.874849 0.874849 Pd\n0.125151 0.125151 0.624547 Pd\n0.125151 0.624547 0.125151 Pd\n0.874849 0.874849 0.375453 Pd\n0.874849 0.375453 0.874849 Pd\n0.624547 0.125151 0.125151 Pd\n0.375453 0.874849 0.874849 Pd\n",
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"nelements": 3,
"elements": [
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"Pd"
],
"chemical_system": "Be-Pd-Zr",
"density": 6.739630372884028,
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"volume": 377.9255979900836,
"volume_molar": 7.848003958287782,
"formula_full": "Zr6 Be15 Pd8",
"formula_reduced": "Zr6Be15Pd8",
"formula_anonymous": "A6B8C15",
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"updated_at": "2021-11-28T01:36:03.894000Z",
"spacegroup": 225
}
]
}