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{
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{
"id": "mp-1197510",
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"structure_string": "Co4 N20 Cl12\n1.0\n6.167585 0.000000 0.000000\n0.000000 7.318649 0.000000\n0.000000 0.000000 14.661863\nCo N Cl\n4 20 12\ndirect\n0.250000 0.309547 0.895549 Co\n0.250000 0.190453 0.395549 Co\n0.750000 0.690453 0.104451 Co\n0.750000 0.809547 0.604451 Co\n0.250000 0.129419 0.821045 N\n0.250000 0.370581 0.321045 N\n0.750000 0.870581 0.178955 N\n0.750000 0.629419 0.678955 N\n0.250000 0.615163 0.852001 N\n0.250000 0.884837 0.352001 N\n0.750000 0.384837 0.147999 N\n0.750000 0.115163 0.647999 N\n0.250000 0.245928 0.001703 N\n0.250000 0.254072 0.501703 N\n0.750000 0.754072 0.998297 N\n0.750000 0.745928 0.498297 N\n0.954752 0.354205 0.870279 N\n0.545248 0.145795 0.370279 N\n0.454752 0.645795 0.129721 N\n0.045248 0.854205 0.629721 N\n0.045248 0.645795 0.129721 N\n0.454752 0.854205 0.629721 N\n0.545248 0.354205 0.870279 N\n0.954752 0.145795 0.370279 N\n0.250000 0.743247 0.093427 Cl\n0.250000 0.756753 0.593427 Cl\n0.750000 0.256753 0.906573 Cl\n0.750000 0.243247 0.406573 Cl\n0.975724 0.239576 0.622080 Cl\n0.524276 0.260424 0.122080 Cl\n0.475724 0.760424 0.377920 Cl\n0.024276 0.739576 0.877920 Cl\n0.024276 0.760424 0.377920 Cl\n0.475724 0.739576 0.877920 Cl\n0.524276 0.239576 0.622080 Cl\n0.975724 0.260424 0.122080 Cl\n",
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{
"id": "mp-1188448",
"created_at": "2022-09-04T14:47:13.711277Z",
"structure_string": "Li8 Mg4 Ir4\n1.0\n6.214909 0.000000 0.000000\n0.000000 6.214909 0.000000\n0.000000 0.000000 6.214909\nLi Mg Ir\n8 4 4\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.728566 0.728566 0.271434 Li\n0.728566 0.271434 0.728566 Li\n0.271434 0.728566 0.728566 Li\n0.271434 0.271434 0.271434 Li\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.252508 0.252508 0.747492 Ir\n0.252508 0.747492 0.252508 Ir\n0.747492 0.252508 0.252508 Ir\n0.747492 0.747492 0.747492 Ir\n",
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{
"id": "mp-1209147",
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"structure_string": "Sm12 Ti8 Al86\n1.0\n5.582514 -9.669198 0.000000\n5.582514 9.669198 0.000000\n0.000000 0.000000 17.972265\nSm Ti Al\n12 8 86\ndirect\n0.530043 0.000000 0.596339 Sm\n0.469957 0.000000 0.403661 Sm\n0.000000 0.530043 0.596339 Sm\n0.469957 0.000000 0.096339 Sm\n0.000000 0.530043 0.903661 Sm\n0.000000 0.469957 0.403661 Sm\n0.530043 0.000000 0.903661 Sm\n0.000000 0.469957 0.096339 Sm\n0.469957 0.469957 0.596339 Sm\n0.530043 0.530043 0.403661 Sm\n0.530043 0.530043 0.096339 Sm\n0.469957 0.469957 0.903661 Sm\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.727934 0.000000 0.750000 Ti\n0.272066 0.000000 0.250000 Ti\n0.000000 0.727934 0.750000 Ti\n0.000000 0.272066 0.250000 Ti\n0.272066 0.272066 0.750000 Ti\n0.727934 0.727934 0.250000 Ti\n0.150183 0.597769 0.750000 Al\n0.849817 0.402231 0.250000 Al\n0.402231 0.552414 0.750000 Al\n0.597769 0.150183 0.750000 Al\n0.597769 0.447586 0.250000 Al\n0.402231 0.849817 0.250000 Al\n0.447586 0.849817 0.750000 Al\n0.552414 0.402231 0.750000 Al\n0.552414 0.150183 0.250000 Al\n0.447586 0.597769 0.250000 Al\n0.849817 0.447586 0.750000 Al\n0.150183 0.552414 0.250000 Al\n0.156483 0.000000 0.116117 Al\n0.843517 0.000000 0.883883 Al\n0.000000 0.156483 0.116117 Al\n0.843517 0.000000 0.616117 Al\n0.000000 0.156483 0.383883 Al\n0.000000 0.843517 0.883883 Al\n0.156483 0.000000 0.383883 Al\n0.000000 0.843517 0.616117 Al\n0.843517 0.843517 0.116117 Al\n0.156483 0.156483 0.883883 Al\n0.156483 0.156483 0.616117 Al\n0.843517 0.843517 0.383883 Al\n0.247251 0.494502 0.500000 Al\n0.752749 0.505498 0.500000 Al\n0.505498 0.752749 0.500000 Al\n0.752749 0.505498 0.000000 Al\n0.494502 0.247251 0.000000 Al\n0.494502 0.247251 0.500000 Al\n0.247251 0.494502 0.000000 Al\n0.505498 0.752749 0.000000 Al\n0.247251 0.752749 0.500000 Al\n0.752749 0.247251 0.500000 Al\n0.752749 0.247251 0.000000 Al\n0.247251 0.752749 0.000000 Al\n0.146033 0.000000 0.750000 Al\n0.853967 0.000000 0.250000 Al\n0.000000 0.146033 0.750000 Al\n0.000000 0.853967 0.250000 Al\n0.853967 0.853967 0.750000 Al\n0.146033 0.146033 0.250000 Al\n0.333333 0.666667 0.626558 Al\n0.666667 0.333333 0.373442 Al\n0.666667 0.333333 0.126558 Al\n0.666667 0.333333 0.873442 Al\n0.333333 0.666667 0.873442 Al\n0.333333 0.666667 0.126558 Al\n0.333333 0.666667 0.373442 Al\n0.666667 0.333333 0.626558 Al\n0.252277 0.000000 0.529351 Al\n0.747723 0.000000 0.470649 Al\n0.000000 0.252277 0.529351 Al\n0.747723 0.000000 0.029351 Al\n0.000000 0.252277 0.970649 Al\n0.000000 0.747723 0.470649 Al\n0.252277 0.000000 0.970649 Al\n0.000000 0.747723 0.029351 Al\n0.747723 0.747723 0.529351 Al\n0.252277 0.252277 0.470649 Al\n0.252277 0.252277 0.029351 Al\n0.747723 0.747723 0.970649 Al\n0.157948 0.392387 0.665489 Al\n0.842052 0.607613 0.334511 Al\n0.607613 0.765562 0.665489 Al\n0.842052 0.607613 0.165489 Al\n0.392387 0.157948 0.834511 Al\n0.392387 0.234438 0.334511 Al\n0.157948 0.392387 0.834511 Al\n0.607613 0.842052 0.165489 Al\n0.234438 0.842052 0.665489 Al\n0.392387 0.234438 0.165489 Al\n0.765562 0.607613 0.834511 Al\n0.765562 0.157948 0.334511 Al\n0.607613 0.765562 0.834511 Al\n0.234438 0.392387 0.165489 Al\n0.607613 0.842052 0.334511 Al\n0.392387 0.157948 0.665489 Al\n0.765562 0.157948 0.165489 Al\n0.234438 0.392387 0.334511 Al\n0.234438 0.842052 0.834511 Al\n0.765562 0.607613 0.665489 Al\n0.842052 0.234438 0.834511 Al\n0.157948 0.765562 0.165489 Al\n0.157948 0.765562 0.334511 Al\n0.842052 0.234438 0.665489 Al\n",
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{
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{
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"id": "mp-726874",
"created_at": "2022-09-04T14:47:13.769666Z",
"structure_string": "Zn2 C4 N16 O8\n1.0\n8.957421 0.000000 0.000000\n0.000000 10.090190 0.000000\n0.000000 6.726120 9.518595\nZn C N O\n2 4 16 8\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.615633 0.215491 0.811319 C\n0.115633 0.784509 0.688681 C\n0.384367 0.784509 0.188681 C\n0.884367 0.215491 0.311319 C\n0.830384 0.359918 0.948936 N\n0.330384 0.640082 0.551064 N\n0.169616 0.640082 0.051064 N\n0.669616 0.359918 0.448936 N\n0.942597 0.306430 0.991928 N\n0.442597 0.693570 0.508072 N\n0.057403 0.693570 0.008072 N\n0.557403 0.306430 0.491928 N\n0.192825 0.194643 0.718458 N\n0.692825 0.805357 0.781542 N\n0.807175 0.805357 0.281542 N\n0.307175 0.194643 0.218458 N\n0.134663 0.290901 0.620417 N\n0.634663 0.709099 0.879583 N\n0.865337 0.709099 0.379583 N\n0.365337 0.290901 0.120417 N\n0.706370 0.126754 0.818099 O\n0.206370 0.873246 0.681901 O\n0.293630 0.873246 0.181901 O\n0.793630 0.126754 0.318099 O\n0.524393 0.303738 0.804246 O\n0.024393 0.696262 0.695754 O\n0.475607 0.696262 0.195754 O\n0.975607 0.303738 0.304246 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Zn",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Zn",
"density": 1.0248453620150466,
"density_atomic": 0.03487113436159378,
"volume": 860.3104128737857,
"volume_molar": 17.269701345398847,
"formula_full": "Zn2 C4 N16 O8",
"formula_reduced": "ZnC2(N2O)4",
"formula_anonymous": "AB2C4D8",
"energy": -236.42311233,
"energy_per_atom": -7.880770411,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.15111233,
"band_gap": 6.090000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0488068,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.586000Z",
"spacegroup": 14
}
]
}