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{
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{
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"structure_string": "Na1 Al1 H22 C10 N2 O12\n1.0\n7.336928 -0.216970 5.760749\n2.729349 7.010462 5.507747\n0.144279 -0.309367 9.804012\nNa Al H C N O\n1 1 22 10 2 12\ndirect\n0.028253 0.972090 0.026102 Na\n0.485168 0.521380 0.494624 Al\n0.186736 0.272848 0.153296 H\n0.333935 0.228988 0.391099 H\n0.189443 0.332965 0.844801 H\n0.363762 0.784329 0.190608 H\n0.773526 0.190746 0.354913 H\n0.159800 0.825257 0.669618 H\n0.624831 0.314491 0.809221 H\n0.839647 0.646334 0.209761 H\n0.944359 0.407286 0.700157 H\n0.619804 0.836793 0.889847 H\n0.826537 0.804548 0.467000 H\n0.821561 0.451744 0.897092 H\n0.267026 0.054601 0.326688 H\n0.026330 0.233040 0.534923 H\n0.944042 0.595747 0.684150 H\n0.209606 0.446627 0.263310 H\n0.541996 0.623740 0.837404 H\n0.706065 0.941613 0.918598 H\n0.452014 0.313736 0.147886 H\n0.570745 0.881725 0.553881 H\n0.817067 0.922141 0.697768 H\n0.854066 0.719775 0.890138 H\n0.234342 0.204554 0.259750 C\n0.308701 0.302273 0.268096 C\n0.231669 0.750422 0.315330 C\n0.298231 0.244477 0.753688 C\n0.747195 0.314861 0.238014 C\n0.235802 0.714871 0.758880 C\n0.709936 0.768323 0.249993 C\n0.746869 0.322338 0.669593 C\n0.683747 0.629543 0.718159 C\n0.749495 0.855005 0.848462 C\n0.693356 0.787535 0.571814 N\n0.857197 0.518609 0.750082 N\n0.079818 0.814400 0.300340 O\n0.267047 0.111049 0.789264 O\n0.247145 0.644970 0.468527 O\n0.450529 0.290994 0.615619 O\n0.824679 0.292575 0.087060 O\n0.640075 0.471815 0.265541 O\n0.350720 0.560440 0.721699 O\n0.205451 0.743270 0.885497 O\n0.542369 0.742110 0.364187 O\n0.729721 0.384373 0.527266 O\n0.732210 0.917611 0.185838 O\n0.925780 0.234435 0.664318 O\n",
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{
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"structure_string": "Na8 Al6 Ge6 B2 H8 O24\n1.0\n9.139797 0.000000 0.000000\n0.000000 9.139797 0.000000\n0.000000 0.000000 9.139797\nNa Al Ge B H O\n8 6 6 2 8 24\ndirect\n0.827306 0.827306 0.172694 Na\n0.827306 0.172694 0.827306 Na\n0.172694 0.827306 0.827306 Na\n0.172694 0.172694 0.172694 Na\n0.327306 0.327306 0.672694 Na\n0.327306 0.672694 0.327306 Na\n0.672694 0.327306 0.327306 Na\n0.672694 0.672694 0.672694 Na\n0.750000 0.000000 0.500000 Al\n0.000000 0.500000 0.750000 Al\n0.250000 0.000000 0.500000 Al\n0.500000 0.250000 0.000000 Al\n0.500000 0.750000 0.000000 Al\n0.000000 0.500000 0.250000 Al\n0.750000 0.500000 0.000000 Ge\n0.000000 0.750000 0.500000 Ge\n0.250000 0.500000 0.000000 Ge\n0.500000 0.000000 0.250000 Ge\n0.500000 0.000000 0.750000 Ge\n0.000000 0.250000 0.500000 Ge\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.500000 B\n0.577699 0.577699 0.422301 H\n0.577699 0.422301 0.577699 H\n0.077699 0.077699 0.922301 H\n0.077699 0.922301 0.077699 H\n0.422301 0.577699 0.577699 H\n0.422301 0.422301 0.422301 H\n0.922301 0.922301 0.922301 H\n0.922301 0.077699 0.077699 H\n0.573631 0.856565 0.143776 O\n0.573631 0.143435 0.856224 O\n0.856224 0.573631 0.143435 O\n0.856224 0.426369 0.856565 O\n0.856565 0.143776 0.573631 O\n0.856565 0.856224 0.426369 O\n0.073631 0.356224 0.643435 O\n0.073631 0.643776 0.356565 O\n0.143435 0.856224 0.573631 O\n0.143435 0.143776 0.426369 O\n0.143776 0.573631 0.856565 O\n0.143776 0.426369 0.143435 O\n0.356224 0.356565 0.926369 O\n0.356224 0.643435 0.073631 O\n0.356565 0.073631 0.643776 O\n0.356565 0.926369 0.356224 O\n0.426369 0.856565 0.856224 O\n0.426369 0.143435 0.143776 O\n0.643435 0.073631 0.356224 O\n0.643435 0.926369 0.643776 O\n0.643776 0.356565 0.073631 O\n0.643776 0.643435 0.926369 O\n0.926369 0.356224 0.356565 O\n0.926369 0.643776 0.643435 O\n",
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{
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"structure_string": "Na8 Al3 Ga3 Si6 Cl2 O24\n1.0\n6.374498 -6.375694 0.000000\n6.374498 6.375694 0.000000\n-0.002392 0.000000 9.015746\nNa Al Ga Si Cl O\n8 3 3 6 2 24\ndirect\n0.324344 0.324344 0.324344 Na\n0.323464 0.676351 0.675128 Na\n0.675128 0.323464 0.676351 Na\n0.676351 0.675128 0.323464 Na\n0.175543 0.824760 0.176661 Na\n0.824760 0.176661 0.175543 Na\n0.823756 0.823756 0.823756 Na\n0.176661 0.175543 0.824760 Na\n0.500465 0.999613 0.750003 Al\n0.999613 0.750003 0.500465 Al\n0.750003 0.500465 0.999613 Al\n0.250004 0.500419 0.999816 Ga\n0.500419 0.999816 0.250004 Ga\n0.999816 0.250004 0.500419 Ga\n0.250019 0.998220 0.502440 Si\n0.998220 0.502440 0.250019 Si\n0.502440 0.250019 0.998220 Si\n0.997582 0.501743 0.750016 Si\n0.501743 0.750016 0.997582 Si\n0.750016 0.997582 0.501743 Si\n0.500104 0.500104 0.500104 Cl\n0.999884 0.999884 0.999884 Cl\n0.345004 0.068540 0.363358 O\n0.068540 0.363358 0.345004 O\n0.363358 0.345004 0.068540 O\n0.353511 0.934611 0.638237 O\n0.061615 0.639115 0.649033 O\n0.364679 0.652443 0.927200 O\n0.649033 0.061615 0.639115 O\n0.927200 0.364679 0.652443 O\n0.638237 0.353511 0.934611 O\n0.652443 0.927200 0.364679 O\n0.934611 0.638237 0.353511 O\n0.639115 0.649033 0.061615 O\n0.135493 0.572626 0.152430 O\n0.148914 0.860550 0.438556 O\n0.431299 0.844961 0.136438 O\n0.860550 0.438556 0.148914 O\n0.844961 0.136438 0.431299 O\n0.572626 0.152430 0.135493 O\n0.862072 0.565568 0.853411 O\n0.853411 0.862072 0.565568 O\n0.565568 0.853411 0.862072 O\n0.136438 0.431299 0.844961 O\n0.152430 0.135493 0.572626 O\n0.438556 0.148914 0.860550 O\n",
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{
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{
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H\n0.431791 0.976661 0.106848 H\n0.431791 0.476661 0.393152 H\n0.568209 0.023339 0.893152 H\n0.451450 0.477723 0.567645 H\n0.548550 0.022277 0.067645 H\n0.548550 0.522277 0.432355 H\n0.451450 0.977723 0.932355 H\n0.463752 0.495142 0.672866 H\n0.536248 0.004858 0.172866 H\n0.536248 0.504858 0.327134 H\n0.463752 0.995142 0.827134 H\n0.485526 0.251696 0.644842 H\n0.514474 0.248304 0.144842 H\n0.514474 0.748304 0.355158 H\n0.485526 0.751696 0.855158 H\n0.413439 0.327583 0.695337 H\n0.586561 0.172417 0.195337 H\n0.586561 0.672417 0.304663 H\n0.413439 0.827583 0.804663 H\n0.405554 0.320424 0.588622 H\n0.594446 0.179576 0.088622 H\n0.594446 0.679576 0.411378 H\n0.405554 0.820424 0.911378 H\n0.655306 0.299555 0.534566 H\n0.344694 0.200445 0.034566 H\n0.344694 0.700445 0.465434 H\n0.655306 0.799555 0.965434 H\n0.561574 0.361927 0.486720 H\n0.438426 0.138073 0.986720 H\n0.438426 0.638073 0.513280 H\n0.561574 0.861927 0.013280 H\n0.681091 0.404778 0.520211 H\n0.318909 0.095222 0.020211 H\n0.318909 0.595222 0.479789 H\n0.681091 0.904778 0.979789 H\n0.929841 0.505960 0.575760 H\n0.070159 0.994040 0.075760 H\n0.070159 0.494040 0.424240 H\n0.929841 0.005960 0.924240 H\n0.999914 0.534490 0.664561 H\n0.000086 0.965510 0.164561 H\n0.000086 0.465510 0.335439 H\n0.999914 0.034490 0.835439 H\n0.068729 0.493630 0.579650 H\n0.931271 0.006370 0.079650 H\n0.931271 0.506370 0.420350 H\n0.068729 0.993630 0.920350 H\n0.921442 0.329520 0.536022 H\n0.078558 0.170480 0.036022 H\n0.078558 0.670480 0.463978 H\n0.921442 0.829520 0.963978 H\n0.059942 0.333840 0.543327 H\n0.940058 0.166160 0.043327 H\n0.940058 0.666160 0.456673 H\n0.059942 0.833840 0.956673 H\n0.988454 0.260982 0.601177 H\n0.011546 0.239018 0.101177 H\n0.011546 0.739018 0.398823 H\n0.988454 0.760982 0.898823 H\n0.094506 0.419411 0.767580 H\n0.905494 0.080589 0.267580 H\n0.905494 0.580589 0.232420 H\n0.094506 0.919411 0.732420 H\n0.092057 0.314537 0.741024 H\n0.907943 0.185463 0.241024 H\n0.907943 0.685463 0.258976 H\n0.092057 0.814537 0.758976 H\n0.161302 0.384835 0.679223 H\n0.838698 0.115165 0.179223 H\n0.838698 0.615165 0.320777 H\n0.161302 0.884835 0.820777 H\n0.243005 0.568118 0.638046 H\n0.756995 0.931882 0.138046 H\n0.756995 0.431882 0.361954 H\n0.243005 0.068118 0.861954 H\n0.165862 0.598154 0.725845 H\n0.834138 0.901846 0.225845 H\n0.834138 0.401846 0.274155 H\n0.165862 0.098154 0.774155 H\n0.222971 0.615978 0.680258 C\n0.777029 0.884022 0.180258 C\n0.777029 0.384022 0.319742 C\n0.222971 0.115978 0.819742 C\n0.758125 0.669178 0.837499 C\n0.241875 0.830822 0.337499 C\n0.241875 0.330822 0.162501 C\n0.758125 0.169178 0.662501 C\n0.859078 0.672539 0.683292 C\n0.140922 0.827461 0.183292 C\n0.140922 0.327461 0.316708 C\n0.859078 0.172539 0.816708 C\n0.637702 0.669275 0.690210 C\n0.362298 0.830725 0.190210 C\n0.362298 0.330725 0.309790 C\n0.637702 0.169275 0.809790 C\n0.760364 0.326818 0.012465 C\n0.239636 0.173182 0.512465 C\n0.239636 0.673182 0.987535 C\n0.760364 0.826818 0.487535 C\n0.949300 0.377295 0.935355 C\n0.050700 0.122705 0.435355 C\n0.050700 0.622705 0.064645 C\n0.949300 0.877295 0.564645 C\n0.806165 0.494425 0.993064 C\n0.193835 0.005575 0.493064 C\n0.193835 0.505575 0.006936 C\n0.806165 0.994425 0.506936 C\n0.506275 0.479646 0.618128 C\n0.493725 0.020354 0.118128 C\n0.493725 0.520354 0.381872 C\n0.506275 0.979646 0.881872 C\n0.456858 0.313316 0.640722 C\n0.543142 0.186684 0.140722 C\n0.543142 0.686684 0.359278 C\n0.456858 0.813316 0.859278 C\n0.621314 0.359631 0.533444 C\n0.378686 0.140369 0.033444 C\n0.378686 0.640369 0.466556 C\n0.621314 0.859631 0.966556 C\n0.996306 0.491981 0.614297 C\n0.003694 0.008019 0.114297 C\n0.003694 0.508019 0.385703 C\n0.996306 0.991981 0.885703 C\n0.987745 0.321965 0.576190 C\n0.012255 0.178035 0.076190 C\n0.012255 0.678035 0.423810 C\n0.987745 0.821965 0.923810 C\n0.093271 0.376125 0.717930 C\n0.906729 0.123875 0.217930 C\n0.906729 0.623875 0.282070 C\n0.093271 0.876125 0.782070 C\n0.750869 0.533406 0.737097 N\n0.249131 0.966594 0.237097 N\n0.249131 0.466594 0.262903 N\n0.750869 0.033406 0.762903 N\n0.752914 0.397443 0.859107 N\n0.247086 0.102557 0.359107 N\n0.247086 0.602557 0.140893 N\n0.752914 0.897443 0.640893 N\n0.642235 0.375344 0.702960 N\n0.357765 0.124656 0.202960 N\n0.357765 0.624656 0.297040 N\n0.642235 0.875344 0.797040 N\n0.874946 0.385000 0.706156 N\n0.125054 0.115000 0.206156 N\n0.125054 0.615000 0.293844 N\n0.874946 0.885000 0.793844 N\n0.252200 0.428185 0.510699 Cl\n0.747800 0.071815 0.010699 Cl\n0.747800 0.571815 0.489301 Cl\n0.252200 0.928185 0.989301 Cl\n0.032531 0.586219 0.837748 Cl\n0.967469 0.913781 0.337748 Cl\n0.967469 0.413781 0.162252 Cl\n0.032531 0.086219 0.662252 Cl\n0.337431 0.645697 0.731883 Cl\n0.662569 0.854303 0.231883 Cl\n0.662569 0.354303 0.268117 Cl\n0.337431 0.145697 0.768117 Cl\n0.169776 0.696589 0.623920 Cl\n0.830224 0.803411 0.123920 Cl\n0.830224 0.303411 0.376080 Cl\n0.169776 0.196589 0.876080 Cl\n",
"nsites": 256,
"nelements": 6,
"elements": [
"Mo",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Mo-N-P",
"density": 1.1284694628796577,
"density_atomic": 0.07105389686152207,
"volume": 3602.898803691541,
"volume_molar": 8.475454585885183,
"formula_full": "Mo4 P16 H152 C52 N16 Cl16",
"formula_reduced": "MoP4H38C13(NCl)4",
"formula_anonymous": "AB4C4D4E13F38",
"energy": -1361.3843855500002,
"energy_per_atom": -5.317907756054688,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1351.56038555,
"band_gap": 2.5373,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025951,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.492000Z",
"spacegroup": 14
}
]
}