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{
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"structure_string": "Cr4 Co2 O8\n1.0\n1.728687 4.889415 2.994152\n0.000001 0.000000 5.988303\n3.457326 -4.889430 0.000001\nCr Co O\n4 2 8\ndirect\n0.500000 0.499998 0.500000 Cr\n0.500003 0.499997 0.000001 Cr\n0.999997 0.000003 0.499995 Cr\n0.999999 0.500001 0.499999 Cr\n0.250000 0.125000 0.125001 Co\n0.750000 0.875000 0.875000 Co\n0.477115 0.738557 0.738559 O\n0.522884 0.715672 0.261443 O\n0.977115 0.261443 0.261443 O\n0.977116 0.261442 0.715673 O\n0.022885 0.738557 0.738558 O\n0.022885 0.738558 0.284328 O\n0.522884 0.261443 0.261443 O\n0.477116 0.284328 0.738558 O\n",
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{
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{
"id": "mp-754289",
"created_at": "2022-09-04T14:48:13.335217Z",
"structure_string": "Mn4 Hg4 O14\n1.0\n0.000189 5.074768 5.074796\n5.074625 0.000321 5.074666\n5.074853 5.074863 0.000093\nMn Hg O\n4 4 14\ndirect\n0.000001 0.999996 0.000002 Mn\n0.499998 0.000005 0.999994 Mn\n0.999997 0.000001 0.500000 Mn\n0.000009 0.499997 0.999998 Mn\n0.499998 0.000000 0.500001 Hg\n0.500001 0.500001 0.000000 Hg\n0.999999 0.499999 0.500002 Hg\n0.500000 0.500002 0.499998 Hg\n0.678880 0.071103 0.071108 O\n0.928910 0.321112 0.321115 O\n0.071091 0.071111 0.678893 O\n0.678878 0.678893 0.071103 O\n0.374968 0.374999 0.375004 O\n0.678868 0.071111 0.678883 O\n0.071087 0.678896 0.071110 O\n0.321126 0.928893 0.321116 O\n0.928905 0.928886 0.321112 O\n0.321129 0.321110 0.928892 O\n0.625031 0.625001 0.624996 O\n0.928916 0.321099 0.928893 O\n0.071089 0.678890 0.678883 O\n0.321116 0.928897 0.928894 O\n",
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{
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"structure_string": "Fe4 Co2 O8\n1.0\n-4.281646 -4.281646 0.000000\n-4.281646 0.000000 -4.281646\n0.000000 -4.281646 -4.281646\nFe Co O\n4 2 8\ndirect\n0.875000 0.375000 0.375000 Fe\n0.375000 0.875000 0.375000 Fe\n0.375000 0.375000 0.875000 Fe\n0.375000 0.375000 0.375000 Fe\n0.750000 0.750000 0.750000 Co\n0.000000 0.000000 0.000000 Co\n0.593320 0.135560 0.135560 O\n0.135560 0.593320 0.135560 O\n0.135560 0.135560 0.593320 O\n0.135560 0.135560 0.135560 O\n0.156680 0.614440 0.614440 O\n0.614440 0.156680 0.614440 O\n0.614440 0.614440 0.156680 O\n0.614440 0.614440 0.614440 O\n",
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"formula_full": "Fe4 Co2 O8",
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{
"id": "mp-1178397",
"created_at": "2022-09-04T14:48:13.326793Z",
"structure_string": "Cs2 Ga2 O4\n1.0\n0.000000 4.254310 4.254310\n4.254310 0.000000 4.254310\n4.254310 4.254310 0.000000\nCs Ga O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Ga\n0.125000 0.625000 0.625000 O\n0.625000 0.625000 0.625000 O\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n",
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{
"id": "mp-505574",
"created_at": "2022-09-04T14:48:12.345519Z",
"structure_string": "Co8 Mo16 C4\n1.0\n0.000000 5.649414 5.649414\n5.649414 0.000000 5.649414\n5.649414 5.649414 0.000000\nCo Mo C\n8 16 4\ndirect\n0.918762 0.243713 0.918762 Co\n0.331238 0.331238 0.006287 Co\n0.006287 0.331238 0.331238 Co\n0.331238 0.331238 0.331238 Co\n0.243713 0.918762 0.918762 Co\n0.918762 0.918762 0.918762 Co\n0.918762 0.918762 0.243713 Co\n0.331238 0.006287 0.331238 Co\n0.125000 0.625000 0.125000 Mo\n0.125000 0.125000 0.625000 Mo\n0.625000 0.125000 0.125000 Mo\n0.125000 0.125000 0.125000 Mo\n0.937769 0.937769 0.562231 Mo\n0.687769 0.312231 0.312231 Mo\n0.312231 0.687769 0.687769 Mo\n0.687769 0.687769 0.312231 Mo\n0.687769 0.312231 0.687769 Mo\n0.312231 0.687769 0.312231 Mo\n0.562231 0.937769 0.562231 Mo\n0.562231 0.937769 0.937769 Mo\n0.937769 0.562231 0.562231 Mo\n0.937769 0.562231 0.937769 Mo\n0.312231 0.312231 0.687769 Mo\n0.562231 0.562231 0.937769 Mo\n0.625000 0.125000 0.625000 C\n0.625000 0.625000 0.125000 C\n0.125000 0.625000 0.625000 C\n0.625000 0.625000 0.625000 C\n",
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"structure_string": "Li4 V4 O8\n1.0\n0.000000 4.208152 4.208152\n4.208152 0.000000 4.208152\n4.208152 4.208152 0.000000\nLi V O\n4 4 8\ndirect\n0.125000 0.625000 0.625000 Li\n0.625000 0.125000 0.625000 Li\n0.625000 0.625000 0.625000 Li\n0.625000 0.625000 0.125000 Li\n0.125000 0.125000 0.625000 V\n0.125000 0.125000 0.125000 V\n0.125000 0.625000 0.125000 V\n0.625000 0.125000 0.125000 V\n0.881070 0.881070 0.356789 O\n0.881070 0.356789 0.881070 O\n0.881070 0.881070 0.881070 O\n0.893211 0.368930 0.368930 O\n0.356789 0.881070 0.881070 O\n0.368930 0.368930 0.368930 O\n0.368930 0.893211 0.368930 O\n0.368930 0.368930 0.893211 O\n",
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{
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{
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{
"id": "mp-1193346",
"created_at": "2022-09-04T14:48:09.347687Z",
"structure_string": "Zr16 Co8 N4\n1.0\n0.000000 6.099517 6.099517\n6.099517 0.000000 6.099517\n6.099517 6.099517 0.000000\nZr Co N\n16 8 4\ndirect\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.815028 0.815028 0.184972 Zr\n0.184972 0.184972 0.815028 Zr\n0.815028 0.184972 0.815028 Zr\n0.184972 0.815028 0.184972 Zr\n0.184972 0.815028 0.815028 Zr\n0.815028 0.184972 0.184972 Zr\n0.434972 0.434972 0.065028 Zr\n0.065028 0.065028 0.434972 Zr\n0.434972 0.065028 0.434972 Zr\n0.065028 0.434972 0.065028 Zr\n0.065028 0.434972 0.434972 Zr\n0.434972 0.065028 0.065028 Zr\n0.763042 0.412319 0.412319 Co\n0.412319 0.763042 0.412319 Co\n0.412319 0.412319 0.763042 Co\n0.412319 0.412319 0.412319 Co\n0.486958 0.837681 0.837681 Co\n0.837681 0.486958 0.837681 Co\n0.837681 0.837681 0.486958 Co\n0.837681 0.837681 0.837681 Co\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zr",
"Co",
"N"
],
"chemical_system": "Co-N-Zr",
"density": 7.270216103381192,
"density_atomic": 0.06169382503592831,
"volume": 453.854173958152,
"volume_molar": 9.761334714605422,
"formula_full": "Zr16 Co8 N4",
"formula_reduced": "Zr4Co2N",
"formula_anonymous": "AB2C4",
"energy": -248.29951476,
"energy_per_atom": -8.867839812857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.85551476000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0126297,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.995000Z",
"spacegroup": 227
}
]
}