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"structure_string": "Zr8 Co16 P12\n1.0\n6.059844 -10.495957 0.000000\n6.059844 10.495957 0.000000\n0.000000 0.000000 3.669655\nZr Co P\n8 16 12\ndirect\n0.443542 0.443542 0.000000 Zr\n0.556458 0.000000 0.000000 Zr\n0.000000 0.556458 0.000000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.823155 0.823155 0.500000 Zr\n0.176845 0.000000 0.500000 Zr\n0.000000 0.176845 0.500000 Zr\n0.192914 0.372134 0.000000 Co\n0.179220 0.807086 0.000000 Co\n0.820780 0.627866 0.000000 Co\n0.807086 0.179220 0.000000 Co\n0.372134 0.192914 0.000000 Co\n0.125827 0.480619 0.500000 Co\n0.354792 0.874173 0.500000 Co\n0.519381 0.645208 0.500000 Co\n0.645208 0.519381 0.500000 Co\n0.874173 0.354792 0.500000 Co\n0.480619 0.125827 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.722859 0.000000 0.500000 Co\n0.000000 0.722859 0.500000 Co\n0.627866 0.820780 0.000000 Co\n0.277141 0.277141 0.500000 Co\n0.654220 0.654220 0.000000 P\n0.345780 0.000000 0.000000 P\n0.000000 0.345780 0.000000 P\n0.481334 0.307592 0.500000 P\n0.692408 0.173742 0.500000 P\n0.826258 0.518666 0.500000 P\n0.518666 0.826258 0.500000 P\n0.173742 0.692408 0.500000 P\n0.824354 0.000000 0.000000 P\n0.000000 0.824354 0.000000 P\n0.307592 0.481334 0.500000 P\n0.175646 0.175646 0.000000 P\n",
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"elements": [
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],
"chemical_system": "Co-P-Zr",
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"formula_full": "Zr8 Co16 P12",
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"updated_at": "2021-11-28T01:34:42.772000Z",
"spacegroup": 189
},
{
"id": "mp-676286",
"created_at": "2022-09-04T14:40:07.048637Z",
"structure_string": "Zr8 Cd2 O18\n1.0\n1.753031 16.793151 0.000000\n-1.753031 16.793151 0.000000\n0.000000 0.113551 6.111549\nZr Cd O\n8 2 18\ndirect\n0.411610 0.411610 0.689228 Zr\n0.894034 0.894034 0.188889 Zr\n0.588390 0.588390 0.310772 Zr\n0.105966 0.105966 0.811111 Zr\n0.207449 0.207449 0.109733 Zr\n0.792551 0.792551 0.890267 Zr\n0.691505 0.691505 0.593977 Zr\n0.308495 0.308495 0.406023 Zr\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.931155 0.931155 0.459881 O\n0.423450 0.423450 0.068739 O\n0.525567 0.525567 0.296450 O\n0.112012 0.112012 0.172140 O\n0.629243 0.629243 0.586016 O\n0.730057 0.730057 0.877827 O\n0.474433 0.474433 0.703550 O\n0.576550 0.576550 0.931261 O\n0.317593 0.317593 0.767203 O\n0.169144 0.169144 0.827188 O\n0.068845 0.068845 0.540119 O\n0.216298 0.216298 0.469745 O\n0.783702 0.783702 0.530255 O\n0.682407 0.682407 0.232797 O\n0.830856 0.830856 0.172812 O\n0.269943 0.269943 0.122173 O\n0.370757 0.370757 0.413984 O\n0.887988 0.887988 0.827860 O\n",
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"elements": [
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"Cd",
"O"
],
"chemical_system": "Cd-O-Zr",
"density": 5.734274545196813,
"density_atomic": 0.0778134997100144,
"volume": 359.83473438859437,
"volume_molar": 7.739197931519027,
"formula_full": "Zr8 Cd2 O18",
"formula_reduced": "Zr4CdO9",
"formula_anonymous": "AB4C9",
"energy": -254.06429384000003,
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"updated_at": "2021-11-28T01:34:50.021000Z",
"spacegroup": 12
},
{
"id": "mp-1207486",
"created_at": "2022-09-04T14:41:12.596551Z",
"structure_string": "Zr8 Br32\n1.0\n12.947888 0.000000 0.000000\n0.000000 12.947888 0.000000\n0.000000 0.000000 12.947888\nZr Br\n8 32\ndirect\n0.127229 0.127229 0.127229 Zr\n0.872771 0.872771 0.872771 Zr\n0.372771 0.872771 0.627229 Zr\n0.872771 0.627229 0.372771 Zr\n0.627229 0.127229 0.372771 Zr\n0.127229 0.372771 0.627229 Zr\n0.627229 0.372771 0.872771 Zr\n0.372771 0.627229 0.127229 Zr\n0.982301 0.514496 0.262211 Br\n0.017699 0.485504 0.737789 Br\n0.517699 0.485504 0.762211 Br\n0.017699 0.014496 0.237789 Br\n0.262211 0.982301 0.514496 Br\n0.482301 0.514496 0.237789 Br\n0.982301 0.985504 0.762211 Br\n0.737789 0.017699 0.485504 Br\n0.482301 0.985504 0.737789 Br\n0.762211 0.517699 0.485504 Br\n0.517699 0.014496 0.262211 Br\n0.237789 0.482301 0.514496 Br\n0.237789 0.017699 0.014496 Br\n0.762211 0.982301 0.985504 Br\n0.737789 0.482301 0.985504 Br\n0.262211 0.517699 0.014496 Br\n0.514496 0.262211 0.982301 Br\n0.485504 0.737789 0.017699 Br\n0.014496 0.237789 0.017699 Br\n0.985504 0.762211 0.982301 Br\n0.985504 0.737789 0.482301 Br\n0.014496 0.262211 0.517699 Br\n0.485504 0.762211 0.517699 Br\n0.514496 0.237789 0.482301 Br\n0.238131 0.238131 0.238131 Br\n0.761869 0.761869 0.761869 Br\n0.261869 0.761869 0.738131 Br\n0.761869 0.738131 0.261869 Br\n0.738131 0.238131 0.261869 Br\n0.238131 0.261869 0.738131 Br\n0.738131 0.261869 0.761869 Br\n0.261869 0.738131 0.238131 Br\n",
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"formula_full": "Zr8 Br32",
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"updated_at": "2021-11-28T01:35:13.304000Z",
"spacegroup": 205
}
]
}