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{
"id": "mp-861525",
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"structure_string": "Li1 V1 Cr1 P2 O8 F2\n1.0\n5.161521 0.000000 0.000000\n-0.740573 5.289743 0.000000\n-2.025392 -2.764668 6.475807\nLi V Cr P O F\n1 1 1 2 8 2\ndirect\n0.560603 0.203285 0.182620 Li\n0.010903 0.009601 0.993746 V\n0.498671 0.495995 0.502437 Cr\n0.921675 0.603896 0.756774 P\n0.075606 0.401549 0.242501 P\n0.446799 0.310659 0.910253 O\n0.152097 0.622237 0.599673 O\n0.031762 0.996339 0.662930 O\n0.993554 0.545895 0.123314 O\n0.947559 0.411838 0.900532 O\n0.978733 0.006768 0.336414 O\n0.867427 0.397714 0.393585 O\n0.552849 0.681062 0.085908 O\n0.620555 0.803381 0.261216 F\n0.381389 0.205362 0.737040 F\n",
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},
{
"id": "mp-1196395",
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"structure_string": "Co4 H72 S8 Br4 N24 O16\n1.0\n7.355510 0.000000 0.000000\n0.000000 13.072171 0.000000\n0.000000 0.000000 13.691772\nCo H S Br N O\n4 72 8 4 24 16\ndirect\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.309358 0.553746 0.064116 H\n0.309358 0.446254 0.935884 H\n0.690642 0.053746 0.435884 H\n0.690642 0.946254 0.564116 H\n0.690642 0.446254 0.935884 H\n0.690642 0.553746 0.064116 H\n0.309358 0.946254 0.564116 H\n0.309358 0.053746 0.435884 H\n0.151989 0.594259 0.140750 H\n0.151989 0.405741 0.859250 H\n0.848011 0.094259 0.359250 H\n0.848011 0.905741 0.640750 H\n0.848011 0.405741 0.859250 H\n0.848011 0.594259 0.140750 H\n0.151989 0.905741 0.640750 H\n0.151989 0.094259 0.359250 H\n0.216777 0.473715 0.145375 H\n0.216777 0.526285 0.854625 H\n0.783223 0.973715 0.354625 H\n0.783223 0.026285 0.645375 H\n0.783223 0.526285 0.854625 H\n0.783223 0.473715 0.145375 H\n0.216777 0.026285 0.645375 H\n0.216777 0.973715 0.354625 H\n0.250402 0.965569 0.875111 H\n0.250402 0.034431 0.124889 H\n0.749598 0.465569 0.624889 H\n0.749598 0.534431 0.375111 H\n0.749598 0.034431 0.124889 H\n0.749598 0.965569 0.875111 H\n0.250402 0.534431 0.375111 H\n0.250402 0.465569 0.624889 H\n0.355411 0.856584 0.900296 H\n0.355411 0.143416 0.099704 H\n0.644589 0.356584 0.599704 H\n0.644589 0.643416 0.400296 H\n0.644589 0.143416 0.099704 H\n0.644589 0.856584 0.900296 H\n0.355411 0.643416 0.400296 H\n0.355411 0.356584 0.599704 H\n0.203253 0.902907 0.978117 H\n0.203253 0.097093 0.021883 H\n0.796747 0.402907 0.521883 H\n0.796747 0.597093 0.478117 H\n0.796747 0.097093 0.021883 H\n0.796747 0.902907 0.978117 H\n0.203253 0.597093 0.478117 H\n0.203253 0.402907 0.521883 H\n0.387315 0.892489 0.144799 H\n0.387315 0.107511 0.855201 H\n0.612685 0.392489 0.355201 H\n0.612685 0.607511 0.644799 H\n0.612685 0.107511 0.855201 H\n0.612685 0.892489 0.144799 H\n0.387315 0.607511 0.644799 H\n0.387315 0.392489 0.355201 H\n0.500000 0.818955 0.067302 H\n0.500000 0.181045 0.932698 H\n0.500000 0.318955 0.432698 H\n0.500000 0.681045 0.567302 H\n0.000000 0.696364 0.019606 H\n0.000000 0.303636 0.980394 H\n0.000000 0.196364 0.480394 H\n0.000000 0.803636 0.519606 H\n0.113003 0.665101 0.920990 H\n0.113003 0.334899 0.079010 H\n0.886997 0.165101 0.579010 H\n0.886997 0.834899 0.420990 H\n0.886997 0.334899 0.079010 H\n0.886997 0.665101 0.920990 H\n0.113003 0.834899 0.420990 H\n0.113003 0.165101 0.579010 H\n0.000000 0.864263 0.178325 S\n0.000000 0.135737 0.821675 S\n0.000000 0.364263 0.321675 S\n0.000000 0.635737 0.678325 S\n0.000000 0.722249 0.239316 S\n0.000000 0.277751 0.760684 S\n0.000000 0.222249 0.260684 S\n0.000000 0.777751 0.739316 S\n0.500000 0.827798 0.445034 Br\n0.500000 0.172202 0.554966 Br\n0.500000 0.327798 0.054966 Br\n0.500000 0.672202 0.945034 Br\n0.189684 0.532746 0.097710 N\n0.189684 0.467254 0.902290 N\n0.810316 0.032746 0.402290 N\n0.810316 0.967254 0.597710 N\n0.810316 0.467254 0.902290 N\n0.810316 0.532746 0.097710 N\n0.189684 0.967254 0.597710 N\n0.189684 0.032746 0.402290 N\n0.000000 0.646117 0.961628 N\n0.000000 0.353883 0.038372 N\n0.000000 0.146117 0.538372 N\n0.000000 0.853883 0.461628 N\n0.500000 0.890286 0.099821 N\n0.500000 0.109714 0.900179 N\n0.500000 0.390286 0.400179 N\n0.500000 0.609714 0.599821 N\n0.306516 0.923145 0.930889 N\n0.306516 0.076855 0.069111 N\n0.693484 0.423145 0.569111 N\n0.693484 0.576855 0.430889 N\n0.693484 0.076855 0.069111 N\n0.693484 0.923145 0.930889 N\n0.306516 0.576855 0.430889 N\n0.306516 0.423145 0.569111 N\n0.000000 0.855257 0.069694 O\n0.000000 0.144743 0.930306 O\n0.000000 0.355257 0.430306 O\n0.000000 0.644743 0.569694 O\n0.165802 0.918503 0.212833 O\n0.165802 0.081497 0.787167 O\n0.834198 0.418503 0.287167 O\n0.834198 0.581497 0.712833 O\n0.834198 0.081497 0.787167 O\n0.834198 0.918503 0.212833 O\n0.165802 0.581497 0.712833 O\n0.165802 0.418503 0.287167 O\n0.500000 0.680028 0.247087 O\n0.500000 0.319972 0.752913 O\n0.500000 0.180028 0.252913 O\n0.500000 0.819972 0.747087 O\n",
"nsites": 128,
"nelements": 6,
"elements": [
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"H",
"S",
"Br",
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],
"chemical_system": "Br-Co-H-N-O-S",
"density": 1.8624702294114572,
"density_atomic": 0.097227652599485,
"volume": 1316.4978951747107,
"volume_molar": 6.193855964832682,
"formula_full": "Co4 H72 S8 Br4 N24 O16",
"formula_reduced": "CoH18S2Br(N3O2)2",
"formula_anonymous": "ABC2D4E6F18",
"energy": -668.4320106900001,
"energy_per_atom": -5.222125083515626,
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"updated_at": "2021-11-28T01:36:39.734000Z",
"spacegroup": 55
},
{
"id": "mp-1197228",
"created_at": "2022-09-04T14:44:52.970857Z",
"structure_string": "Ni2 P8 H36 C4 N4 O30\n1.0\n-9.337408 0.000000 0.000000\n-0.064936 -9.404758 0.000000\n3.146722 0.184305 8.984243\nNi P H C N O\n2 8 36 4 4 30\ndirect\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.290053 0.200423 0.482707 P\n0.709947 0.799577 0.517293 P\n0.246894 0.142191 0.787395 P\n0.753106 0.857809 0.212605 P\n0.198297 0.703202 0.478650 P\n0.801703 0.296798 0.521350 P\n0.434407 0.643667 0.778909 P\n0.565593 0.356333 0.221091 P\n0.418774 0.158307 0.326598 H\n0.581226 0.841693 0.673402 H\n0.388185 0.146619 0.036186 H\n0.611815 0.853381 0.963814 H\n0.964196 0.659723 0.311474 H\n0.035804 0.340277 0.688526 H\n0.523769 0.601491 0.017017 H\n0.476231 0.398509 0.982983 H\n0.178377 0.458392 0.261767 H\n0.821623 0.541608 0.738233 H\n0.210462 0.490825 0.117745 H\n0.789538 0.509175 0.882255 H\n0.079998 0.841053 0.054219 H\n0.920002 0.158947 0.945781 H\n0.188071 0.967274 0.080158 H\n0.811929 0.032726 0.919842 H\n0.103590 0.125649 0.182966 H\n0.896410 0.874351 0.817034 H\n0.128272 0.267798 0.110058 H\n0.871728 0.732202 0.889942 H\n0.555191 0.184170 0.865527 H\n0.444809 0.815830 0.134473 H\n0.512009 0.316663 0.741666 H\n0.487991 0.683337 0.258334 H\n0.610351 0.173880 0.719391 H\n0.389649 0.826120 0.280609 H\n0.134881 0.682358 0.840007 H\n0.865119 0.317642 0.159993 H\n0.025409 0.738779 0.669354 H\n0.974591 0.261221 0.330646 H\n0.173890 0.832179 0.764920 H\n0.826110 0.167821 0.235080 H\n0.397854 0.020200 0.662681 H\n0.602146 0.979800 0.337319 H\n0.196463 0.528633 0.665227 H\n0.803537 0.471367 0.334773 H\n0.373997 0.133704 0.673342 C\n0.626003 0.866296 0.326658 C\n0.231739 0.640572 0.671310 C\n0.768261 0.359428 0.328690 C\n0.520747 0.206593 0.753654 N\n0.479253 0.793407 0.246346 N\n0.138200 0.726021 0.743150 N\n0.861800 0.273979 0.256850 N\n0.120556 0.166068 0.436297 O\n0.879444 0.833932 0.563703 O\n0.324326 0.356947 0.476761 O\n0.675674 0.643053 0.523239 O\n0.367364 0.105225 0.389330 O\n0.632636 0.894775 0.610670 O\n0.194778 0.293431 0.798152 O\n0.805222 0.706569 0.201848 O\n0.130188 0.025110 0.724495 O\n0.869812 0.974890 0.275505 O\n0.362028 0.088989 0.941623 O\n0.637972 0.911011 0.058377 O\n0.162818 0.859622 0.479484 O\n0.837182 0.140378 0.520516 O\n0.058498 0.610315 0.381984 O\n0.941502 0.389685 0.618016 O\n0.340374 0.662233 0.442684 O\n0.659626 0.337767 0.557316 O\n0.510186 0.517651 0.729335 O\n0.489814 0.482349 0.270665 O\n0.506593 0.788805 0.786102 O\n0.493407 0.211195 0.213898 O\n0.422805 0.616099 0.942991 O\n0.577195 0.383901 0.057009 O\n0.138585 0.441596 0.153771 O\n0.861415 0.558404 0.846229 O\n0.188579 0.865559 0.100759 O\n0.811421 0.134441 0.899241 O\n0.102780 0.164380 0.088456 O\n0.897220 0.835620 0.911544 O\n",
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"formula_full": "Ni2 P8 H36 C4 N4 O30",
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},
{
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"O"
],
"chemical_system": "C-Co-K-N-O-S",
"density": 1.4946786331773259,
"density_atomic": 0.03881136052039962,
"volume": 927.5634638233838,
"volume_molar": 15.516438174937738,
"formula_full": "K4 Co2 C8 S8 N8 O6",
"formula_reduced": "K2CoC4S4N4O3",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -230.45653816,
"energy_per_atom": -6.401570504444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.17053816,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.767000Z",
"spacegroup": 18
}
]
}