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{
"id": "mp-1198552",
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"structure_string": "Ta8 H144 C48 N24 Cl8 O4\n1.0\n11.709729 0.000000 0.000000\n0.000000 13.344710 0.000000\n-6.385871 0.000000 16.140141\nTa H C N Cl O\n8 144 48 24 8 4\ndirect\n0.081439 0.296562 0.686994 Ta\n0.081439 0.203438 0.186994 Ta\n0.918561 0.703438 0.313006 Ta\n0.918561 0.796562 0.813006 Ta\n0.365013 0.241051 0.687352 Ta\n0.365013 0.258949 0.187352 Ta\n0.634987 0.758949 0.312648 Ta\n0.634987 0.741051 0.812648 Ta\n0.256321 0.038245 0.525514 H\n0.256321 0.461755 0.025514 H\n0.743679 0.961755 0.474486 H\n0.743679 0.538245 0.974486 H\n0.235044 0.044739 0.622597 H\n0.235044 0.455261 0.122597 H\n0.764956 0.955261 0.377403 H\n0.764956 0.544739 0.877403 H\n0.359570 0.974142 0.613875 H\n0.359570 0.525858 0.113875 H\n0.640430 0.025858 0.386125 H\n0.640430 0.474142 0.886125 H\n0.539605 0.063853 0.602563 H\n0.539605 0.436147 0.102563 H\n0.460395 0.936147 0.397437 H\n0.460395 0.563853 0.897437 H\n0.519391 0.194333 0.576339 H\n0.519391 0.305667 0.076339 H\n0.480609 0.805667 0.423661 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C\n0.861817 0.147911 0.652182 C\n0.861817 0.352089 0.152182 C\n0.138183 0.852089 0.347818 C\n0.138183 0.647911 0.847818 C\n0.938382 0.166032 0.542757 C\n0.938382 0.333968 0.042757 C\n0.061618 0.833968 0.457243 C\n0.061618 0.666032 0.957243 C\n0.989961 0.417842 0.629036 N\n0.989961 0.082158 0.129036 N\n0.010039 0.582158 0.370964 N\n0.010039 0.917842 0.870964 N\n0.048518 0.303365 0.793568 N\n0.048518 0.196635 0.293568 N\n0.951482 0.696635 0.206432 N\n0.951482 0.803365 0.706432 N\n0.949829 0.201225 0.625137 N\n0.949829 0.298775 0.125137 N\n0.050171 0.798775 0.374863 N\n0.050171 0.701225 0.874863 N\n0.447010 0.342547 0.642242 N\n0.447010 0.157453 0.142242 N\n0.552990 0.657453 0.357758 N\n0.552990 0.842547 0.857758 N\n0.508713 0.217642 0.794959 N\n0.508713 0.282358 0.294959 N\n0.491287 0.782358 0.205041 N\n0.491287 0.717642 0.705041 N\n0.382675 0.131325 0.614445 N\n0.382675 0.368675 0.114445 N\n0.617325 0.868675 0.385555 N\n0.617325 0.631325 0.885555 N\n0.293790 0.390338 0.776873 Cl\n0.293790 0.109662 0.276873 Cl\n0.706210 0.609662 0.223127 Cl\n0.706210 0.890338 0.723127 Cl\n0.236958 0.137531 0.762602 Cl\n0.236958 0.362469 0.262602 Cl\n0.763042 0.862469 0.237398 Cl\n0.763042 0.637531 0.737398 Cl\n0.192619 0.275570 0.627137 O\n0.192619 0.224430 0.127137 O\n0.807381 0.724430 0.372863 O\n0.807381 0.775570 0.872863 O\n",
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:42:01.393196Z",
"structure_string": "P16 N28\n1.0\n0.000000 4.943419 0.000000\n0.021548 0.000000 7.224075\n15.232299 0.000000 -0.539297\nP N\n16 28\ndirect\n0.298615 0.766236 0.952112 P\n0.798615 0.233764 0.547888 P\n0.701385 0.233764 0.047888 P\n0.201385 0.766236 0.452112 P\n0.629743 0.952098 0.201216 P\n0.129743 0.047902 0.298784 P\n0.370257 0.047902 0.798784 P\n0.870257 0.952098 0.701216 P\n0.310079 0.481893 0.804773 P\n0.810079 0.518107 0.695227 P\n0.689921 0.518107 0.195227 P\n0.189921 0.481893 0.304773 P\n0.799616 0.812330 0.055325 P\n0.299616 0.187670 0.444675 P\n0.200384 0.187670 0.944675 P\n0.700384 0.812330 0.555325 P\n0.708144 0.737523 0.156629 N\n0.208144 0.262477 0.343371 N\n0.291856 0.262477 0.843371 N\n0.791856 0.737523 0.656629 N\n0.111400 0.796710 0.036882 N\n0.611400 0.203290 0.463118 N\n0.888600 0.203290 0.963118 N\n0.388600 0.796710 0.536882 N\n0.610607 0.743448 0.977540 N\n0.110607 0.256552 0.522460 N\n0.389393 0.256552 0.022460 N\n0.889393 0.743448 0.477540 N\n0.203837 0.608031 0.885172 N\n0.703837 0.391969 0.614828 N\n0.796163 0.391969 0.114828 N\n0.296163 0.608031 0.385172 N\n0.620005 0.516431 0.780136 N\n0.120006 0.483569 0.719864 N\n0.379995 0.483569 0.219864 N\n0.879995 0.516431 0.280136 N\n0.818630 0.027220 0.277685 N\n0.318630 0.972780 0.222315 N\n0.181370 0.972780 0.722315 N\n0.681370 0.027220 0.777685 N\n0.284312 0.973535 0.900404 N\n0.784312 0.026465 0.599596 N\n0.715688 0.026465 0.099596 N\n0.215688 0.973535 0.400404 N\n",
"nsites": 44,
"nelements": 2,
"elements": [
"P",
"N"
],
"chemical_system": "N-P",
"density": 2.7097392132664293,
"density_atomic": 0.08087823969132477,
"volume": 544.027666377605,
"volume_molar": 7.4459345096824014,
"formula_full": "P16 N28",
"formula_reduced": "P4N7",
"formula_anonymous": "A4B7",
"energy": -336.97714635,
"energy_per_atom": -7.658571507954545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.86914635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.4914353,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.140000Z",
"spacegroup": 14
}
]
}