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{
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{
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{
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{
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{
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{
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"structure_string": "Ba2 Bi2 N2 O10\n1.0\n7.874607 2.960310 0.000000\n-7.874607 2.960310 0.000000\n0.000000 0.034420 6.227310\nBa Bi N O\n2 2 2 10\ndirect\n0.856299 0.164972 0.995740 Ba\n0.164972 0.856299 0.995740 Ba\n0.694276 0.314547 0.496004 Bi\n0.314547 0.694276 0.496004 Bi\n0.994217 0.994217 0.507097 N\n0.492794 0.492794 0.006920 N\n0.504072 0.005100 0.275663 O\n0.003957 0.504734 0.717937 O\n0.504734 0.003957 0.717937 O\n0.005100 0.504072 0.275663 O\n0.983898 0.983898 0.710910 O\n0.069449 0.929059 0.408133 O\n0.929059 0.069449 0.408133 O\n0.666456 0.526019 0.001141 O\n0.526019 0.666456 0.001141 O\n0.279148 0.279148 0.018838 O\n",
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{
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"id": "mp-1227922",
"created_at": "2022-09-04T14:41:33.246601Z",
"structure_string": "Er12 Cd72\n1.0\n-7.798123 7.856175 7.960949\n7.798123 -7.856175 7.960949\n7.798123 7.856175 -7.960949\nEr Cd\n12 72\ndirect\n0.807245 0.509400 0.702155 Er\n0.192755 0.490600 0.297845 Er\n0.192755 0.894910 0.702155 Er\n0.807245 0.105090 0.297845 Er\n0.108606 0.302091 0.806515 Er\n0.891394 0.697909 0.193485 Er\n0.495576 0.302091 0.193485 Er\n0.504424 0.697909 0.806515 Er\n0.301224 0.189745 0.490969 Er\n0.698776 0.810255 0.509031 Er\n0.301224 0.810255 0.111480 Er\n0.698776 0.189745 0.888520 Er\n0.999709 0.678280 0.001835 Cd\n0.323555 0.321720 0.321429 Cd\n0.000291 0.002126 0.678571 Cd\n0.676445 0.997874 0.998165 Cd\n0.000291 0.321720 0.998165 Cd\n0.676445 0.678280 0.678571 Cd\n0.999709 0.997874 0.321429 Cd\n0.323555 0.002126 0.001835 Cd\n0.595773 0.249052 0.653278 Cd\n0.404227 0.750948 0.346722 Cd\n0.404227 0.057505 0.653278 Cd\n0.595773 0.942495 0.346722 Cd\n0.941225 0.346604 0.594621 Cd\n0.058775 0.653396 0.405379 Cd\n0.751984 0.346604 0.405379 Cd\n0.248016 0.653396 0.594621 Cd\n0.344959 0.404071 0.749030 Cd\n0.655041 0.595929 0.250970 Cd\n0.344959 0.595929 0.940888 Cd\n0.655041 0.404071 0.059112 Cd\n0.741835 0.647365 0.905530 Cd\n0.258165 0.352635 0.094470 Cd\n0.258165 0.163694 0.905530 Cd\n0.741835 0.836306 0.094470 Cd\n0.856699 0.090654 0.766046 Cd\n0.143301 0.909346 0.233954 Cd\n0.324608 0.090654 0.233954 Cd\n0.675392 0.909346 0.766046 Cd\n0.095375 0.241053 0.336429 Cd\n0.904625 0.758947 0.663571 Cd\n0.095375 0.758947 0.854322 Cd\n0.904625 0.241053 0.145678 Cd\n0.589520 0.589520 0.000000 Cd\n0.410480 0.410480 0.000000 Cd\n0.595212 0.000000 0.595212 Cd\n0.404788 0.000000 0.404788 Cd\n0.000000 0.404347 0.404347 Cd\n0.000000 0.595653 0.595653 Cd\n0.500000 0.309413 0.809413 Cd\n0.500000 0.690587 0.190587 Cd\n0.691348 0.191348 0.500000 Cd\n0.308652 0.808652 0.500000 Cd\n0.188269 0.500000 0.688269 Cd\n0.811731 0.500000 0.311731 Cd\n0.778463 0.455015 0.918601 Cd\n0.463586 0.544985 0.323448 Cd\n0.221537 0.140138 0.676552 Cd\n0.536414 0.859862 0.081399 Cd\n0.860300 0.084129 0.542692 Cd\n0.139700 0.682392 0.223829 Cd\n0.541437 0.317608 0.457308 Cd\n0.458563 0.915871 0.776171 Cd\n0.318886 0.459621 0.540412 Cd\n0.919208 0.778474 0.459588 Cd\n0.080792 0.540379 0.859265 Cd\n0.681114 0.221526 0.140735 Cd\n0.221537 0.544985 0.081399 Cd\n0.536414 0.455015 0.676552 Cd\n0.778463 0.859862 0.323448 Cd\n0.463586 0.140138 0.918601 Cd\n0.139700 0.915871 0.457308 Cd\n0.860300 0.317608 0.776171 Cd\n0.458563 0.682392 0.542692 Cd\n0.541437 0.084129 0.223829 Cd\n0.681114 0.540379 0.459588 Cd\n0.080792 0.221526 0.540412 Cd\n0.919208 0.459621 0.140735 Cd\n0.318886 0.778474 0.859265 Cd\n0.914754 0.824129 0.909375 Cd\n0.085246 0.175871 0.090625 Cd\n0.085246 0.994621 0.909375 Cd\n0.914754 0.005379 0.090625 Cd\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Er",
"Cd"
],
"chemical_system": "Cd-Er",
"density": 8.597545972192345,
"density_atomic": 0.04305793749396077,
"volume": 1950.8598156096466,
"volume_molar": 13.986133824558259,
"formula_full": "Er12 Cd72",
"formula_reduced": "ErCd6",
"formula_anonymous": "AB6",
"energy": -134.25585829,
"energy_per_atom": -1.5982840272619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.25585829,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0922298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.631000Z",
"spacegroup": 71
}
]
}