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{
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{
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"structure_string": "Re16 O32 F48\n1.0\n10.197226 0.000000 0.000000\n0.000000 9.447109 0.000000\n0.000000 1.442327 15.714382\nRe O F\n16 32 48\ndirect\n0.164016 0.753092 0.045471 Re\n0.822805 0.551095 0.743243 Re\n0.322805 0.948905 0.256757 Re\n0.182146 0.044312 0.751849 Re\n0.162951 0.801745 0.542564 Re\n0.177195 0.448905 0.256757 Re\n0.317854 0.544312 0.751849 Re\n0.337049 0.301745 0.542564 Re\n0.664016 0.746908 0.954529 Re\n0.817854 0.955688 0.248151 Re\n0.335984 0.253092 0.045471 Re\n0.677195 0.051095 0.743243 Re\n0.682146 0.455688 0.248151 Re\n0.835984 0.246908 0.954529 Re\n0.837049 0.198255 0.457436 Re\n0.662951 0.698255 0.457436 Re\n0.787000 0.112463 0.027364 O\n0.597800 0.960235 0.670092 O\n0.378704 0.427297 0.462495 O\n0.733331 0.355848 0.169579 O\n0.409016 0.415153 0.806107 O\n0.739009 0.194150 0.682751 O\n0.090984 0.915153 0.806107 O\n0.902200 0.460235 0.670092 O\n0.183571 0.652936 0.489990 O\n0.909016 0.084847 0.193893 O\n0.713000 0.612463 0.027364 O\n0.683571 0.847064 0.510010 O\n0.766669 0.855848 0.169579 O\n0.213000 0.887537 0.972636 O\n0.909137 0.363261 0.016280 O\n0.260991 0.805850 0.317249 O\n0.233331 0.144152 0.830421 O\n0.878704 0.072703 0.537505 O\n0.266669 0.644152 0.830421 O\n0.409137 0.136739 0.983720 O\n0.239009 0.305850 0.317249 O\n0.816429 0.347064 0.510010 O\n0.590863 0.863261 0.016280 O\n0.090863 0.636739 0.983720 O\n0.097800 0.539765 0.329908 O\n0.590984 0.584847 0.193893 O\n0.760991 0.694150 0.682751 O\n0.121296 0.927297 0.462495 O\n0.287000 0.387537 0.972636 O\n0.621296 0.572703 0.537505 O\n0.316429 0.152936 0.489990 O\n0.402200 0.039765 0.329908 O\n0.455005 0.660323 0.707794 F\n0.005631 0.237799 0.414097 F\n0.760260 0.130370 0.855265 F\n0.489637 0.335082 0.084355 F\n0.044995 0.160323 0.707794 F\n0.707849 0.815394 0.338215 F\n0.624628 0.888333 0.842686 F\n0.167743 0.055632 0.247741 F\n0.292151 0.184606 0.661785 F\n0.239740 0.869630 0.144735 F\n0.840223 0.650237 0.447656 F\n0.468790 0.862836 0.211237 F\n0.010363 0.835082 0.084355 F\n0.853529 0.040798 0.367944 F\n0.994369 0.762201 0.585903 F\n0.353529 0.459202 0.632056 F\n0.667743 0.444368 0.752259 F\n0.739740 0.630370 0.855265 F\n0.827571 0.836023 0.939266 F\n0.832257 0.944368 0.752259 F\n0.334707 0.936529 0.741498 F\n0.165293 0.436529 0.741498 F\n0.955005 0.839677 0.292206 F\n0.989637 0.164918 0.915645 F\n0.375372 0.111667 0.157314 F\n0.505631 0.262201 0.585903 F\n0.875372 0.388333 0.842686 F\n0.340223 0.849763 0.552344 F\n0.124628 0.611667 0.157314 F\n0.968790 0.637164 0.788763 F\n0.494369 0.737799 0.414097 F\n0.672429 0.336023 0.939266 F\n0.510363 0.664918 0.915645 F\n0.792151 0.315394 0.338215 F\n0.159777 0.349763 0.552344 F\n0.659777 0.150237 0.447656 F\n0.544995 0.339677 0.292206 F\n0.834707 0.563471 0.258502 F\n0.646471 0.540798 0.367944 F\n0.260260 0.369630 0.144735 F\n0.146471 0.959202 0.632056 F\n0.665293 0.063471 0.258502 F\n0.332257 0.555632 0.247741 F\n0.531210 0.137164 0.788763 F\n0.031210 0.362836 0.211237 F\n0.172429 0.163977 0.060734 F\n0.327571 0.663977 0.060734 F\n0.207849 0.684606 0.661785 F\n",
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{
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{
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{
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{
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"structure_string": "V6 P2 N2\n1.0\n1.558773 -4.837483 0.000000\n1.558773 4.837483 0.000000\n0.000000 0.000000 7.389820\nV P N\n6 2 2\ndirect\n0.934094 0.065906 0.250000 V\n0.065906 0.934094 0.750000 V\n0.634425 0.365575 0.449007 V\n0.365575 0.634425 0.550993 V\n0.634425 0.365575 0.050993 V\n0.365575 0.634425 0.949007 V\n0.251617 0.748383 0.250000 P\n0.748383 0.251617 0.750000 P\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"V",
"P",
"N"
],
"chemical_system": "N-P-V",
"density": 5.894542356609372,
"density_atomic": 0.08972920456755534,
"volume": 111.4464353963062,
"volume_molar": 6.711461211568023,
"formula_full": "V6 P2 N2",
"formula_reduced": "V3PN",
"formula_anonymous": "ABC3",
"energy": -92.20331826,
"energy_per_atom": -9.220331826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.48131826,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008611,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.016000Z",
"spacegroup": 63
}
]
}