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C\n0.179559 0.384045 0.081512 C\n0.020293 0.179674 0.681026 C\n0.979707 0.679674 0.818974 C\n0.979707 0.820326 0.318974 C\n0.020293 0.320326 0.181026 C\n0.158119 0.646406 0.669996 C\n0.841881 0.146406 0.830004 C\n0.841881 0.353594 0.330004 C\n0.158119 0.853594 0.169996 C\n0.247083 0.590797 0.690837 S\n0.752917 0.090797 0.809163 S\n0.752917 0.409203 0.309163 S\n0.247083 0.909203 0.190837 S\n0.279126 0.738826 0.748486 O\n0.720874 0.238826 0.751514 O\n0.720874 0.261174 0.251514 O\n0.279126 0.761174 0.248486 O\n0.257328 0.475369 0.776483 O\n0.742672 0.975369 0.723517 O\n0.742672 0.524631 0.223517 O\n0.257328 0.024631 0.276483 O\n0.260105 0.565007 0.578388 O\n0.739895 0.065007 0.921612 O\n0.739895 0.434993 0.421612 O\n0.260105 0.934993 0.078388 O\n0.999756 0.306073 0.618562 F\n0.000244 0.806073 0.881438 F\n0.000244 0.693927 0.381438 F\n0.999756 0.193927 0.118562 F\n0.008504 0.201008 0.788879 F\n0.991496 0.701008 0.711121 F\n0.991496 0.798992 0.211121 F\n0.008504 0.298992 0.288879 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"elements": [
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},
{
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"structure_string": "Ca2 Mg2 U2 H48 C6 O46\n1.0\n14.790463 0.000000 0.000000\n0.000000 6.490482 0.000000\n0.000000 1.888019 11.060418\nCa Mg U H C O\n2 2 2 48 6 46\ndirect\n0.250000 0.220416 0.586439 Ca\n0.750000 0.779584 0.413561 Ca\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.250000 0.449113 0.220303 U\n0.750000 0.550887 0.779697 U\n0.250000 0.901468 0.404826 H\n0.750000 0.098532 0.595174 H\n0.250000 0.761370 0.533318 H\n0.750000 0.238630 0.466682 H\n0.250000 0.895269 0.808247 H\n0.750000 0.104731 0.191753 H\n0.250000 0.091093 0.866959 H\n0.750000 0.908907 0.133041 H\n0.449398 0.166575 0.557255 H\n0.949398 0.833425 0.442745 H\n0.550602 0.833425 0.442745 H\n0.050602 0.166575 0.557255 H\n0.441056 0.935918 0.621084 H\n0.941056 0.064082 0.378916 H\n0.558944 0.064082 0.378916 H\n0.058944 0.935918 0.621084 H\n0.330610 0.528315 0.730916 H\n0.830610 0.471685 0.269084 H\n0.669390 0.471685 0.269084 H\n0.169390 0.528315 0.730916 H\n0.405419 0.553300 0.627856 H\n0.905419 0.446700 0.372144 H\n0.594581 0.446700 0.372144 H\n0.094581 0.553300 0.627856 H\n0.416353 0.653628 0.946620 H\n0.916353 0.346372 0.053380 H\n0.583647 0.346372 0.053380 H\n0.083647 0.653628 0.946620 H\n0.506757 0.676526 0.863105 H\n0.006757 0.323474 0.136895 H\n0.493243 0.323474 0.136895 H\n0.993243 0.676526 0.863105 H\n0.478509 0.676067 0.195559 H\n0.978509 0.323933 0.804441 H\n0.521491 0.323933 0.804441 H\n0.021491 0.676067 0.195559 H\n0.534503 0.862491 0.240348 H\n0.034503 0.137509 0.759652 H\n0.465497 0.137509 0.759652 H\n0.965497 0.862491 0.240348 H\n0.334987 0.000445 0.100025 H\n0.834987 0.999555 0.899975 H\n0.665013 0.999555 0.899975 H\n0.165013 0.000445 0.100025 H\n0.350744 0.202557 0.007566 H\n0.850744 0.797443 0.992434 H\n0.649256 0.797443 0.992434 H\n0.149256 0.202557 0.007566 H\n0.250000 0.547143 0.955085 C\n0.750000 0.452857 0.044915 C\n0.418870 0.364216 0.354488 C\n0.918870 0.635784 0.645512 C\n0.581130 0.635784 0.645512 C\n0.081130 0.364216 0.354488 C\n0.250000 0.726944 0.228457 O\n0.750000 0.273056 0.771543 O\n0.250000 0.171113 0.209664 O\n0.750000 0.828887 0.790336 O\n0.324640 0.509920 0.018335 O\n0.824640 0.490080 0.981665 O\n0.675360 0.490080 0.981665 O\n0.175360 0.509920 0.018335 O\n0.250000 0.612379 0.841869 O\n0.750000 0.387621 0.158131 O\n0.418619 0.432969 0.237067 O\n0.918619 0.567031 0.762933 O\n0.581381 0.567031 0.762933 O\n0.081381 0.432969 0.237067 O\n0.338829 0.360793 0.404074 O\n0.838829 0.639207 0.595926 O\n0.661171 0.639207 0.595926 O\n0.161171 0.360793 0.404074 O\n0.489914 0.304946 0.414182 O\n0.989914 0.695054 0.585818 O\n0.510086 0.695054 0.585818 O\n0.010086 0.304946 0.414182 O\n0.250000 0.906355 0.491330 O\n0.750000 0.093645 0.508670 O\n0.250000 0.049525 0.788151 O\n0.750000 0.950475 0.211849 O\n0.420577 0.077065 0.628027 O\n0.920577 0.922935 0.371973 O\n0.579423 0.922935 0.371973 O\n0.079423 0.077065 0.628027 O\n0.345364 0.492555 0.651519 O\n0.845364 0.507445 0.348481 O\n0.654636 0.507445 0.348481 O\n0.154636 0.492555 0.651519 O\n0.467825 0.745847 0.916214 O\n0.967825 0.254153 0.083786 O\n0.532175 0.254153 0.083786 O\n0.032175 0.745847 0.916214 O\n0.504252 0.816976 0.169512 O\n0.004252 0.183024 0.830488 O\n0.495748 0.183024 0.830488 O\n0.995748 0.816976 0.169512 O\n0.359730 0.050502 0.019284 O\n0.859730 0.949498 0.980716 O\n0.640270 0.949498 0.980716 O\n0.140270 0.050502 0.019284 O\n",
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{
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{
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{
"id": "mp-1201834",
"created_at": "2022-09-04T14:47:02.263063Z",
"structure_string": "Co4 B4 H72 N24 Cl8 F16\n1.0\n7.576484 0.000000 0.000000\n0.000000 12.389084 0.000000\n0.000000 4.627959 12.926288\nCo B H N Cl F\n4 4 72 24 8 16\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.955994 0.270627 0.702411 B\n0.455994 0.229373 0.297589 B\n0.044006 0.729373 0.297589 B\n0.544006 0.770627 0.702411 B\n0.703118 0.099314 0.496731 H\n0.203118 0.400686 0.503269 H\n0.296882 0.900686 0.503269 H\n0.796882 0.599314 0.496731 H\n0.706856 0.978929 0.594648 H\n0.206856 0.521071 0.405352 H\n0.293144 0.021071 0.405352 H\n0.793144 0.478929 0.594648 H\n0.809196 0.090776 0.604177 H\n0.309196 0.409224 0.395823 H\n0.190804 0.909224 0.395823 H\n0.690804 0.590776 0.604177 H\n0.247985 0.141016 0.492511 H\n0.747985 0.358984 0.507489 H\n0.752015 0.858984 0.507489 H\n0.252015 0.641016 0.492511 H\n0.070986 0.214516 0.431351 H\n0.570986 0.285484 0.568649 H\n0.929014 0.785484 0.568649 H\n0.429014 0.714516 0.431351 H\n0.085205 0.165936 0.558893 H\n0.585205 0.334064 0.441107 H\n0.914795 0.834064 0.441107 H\n0.414795 0.665936 0.558893 H\n0.000748 0.067554 0.301480 H\n0.500748 0.432446 0.698520 H\n0.999252 0.932446 0.698520 H\n0.499252 0.567554 0.301480 H\n0.798639 0.033002 0.343557 H\n0.298639 0.466998 0.656443 H\n0.201361 0.966998 0.656443 H\n0.701361 0.533002 0.343557 H\n0.885637 0.157717 0.339758 H\n0.385637 0.342283 0.660242 H\n0.114363 0.842283 0.660242 H\n0.614363 0.657717 0.339758 H\n0.215020 0.418833 0.149702 H\n0.715020 0.081167 0.850298 H\n0.784980 0.581167 0.850298 H\n0.284980 0.918833 0.149702 H\n0.125156 0.312461 0.121545 H\n0.625156 0.187539 0.878455 H\n0.874844 0.687539 0.878455 H\n0.374844 0.812461 0.121545 H\n0.285319 0.387037 0.048006 H\n0.785319 0.112963 0.951994 H\n0.714681 0.612963 0.951994 H\n0.214681 0.887037 0.048006 H\n0.695755 0.407222 0.038362 H\n0.195755 0.092778 0.961638 H\n0.304245 0.592778 0.961638 H\n0.804245 0.907222 0.038362 H\n0.842349 0.322172 0.114152 H\n0.342349 0.177828 0.885848 H\n0.157651 0.677828 0.885848 H\n0.657651 0.822172 0.114152 H\n0.770739 0.431225 0.143606 H\n0.270739 0.068775 0.856394 H\n0.229261 0.568775 0.856394 H\n0.729261 0.931225 0.143606 H\n0.084945 0.428557 0.853092 H\n0.584945 0.071443 0.146908 H\n0.915055 0.571443 0.146908 H\n0.415055 0.928557 0.853092 H\n0.005845 0.319462 0.951134 H\n0.505845 0.180538 0.048866 H\n0.994155 0.680538 0.048866 H\n0.494155 0.819462 0.951134 H\n0.872176 0.413412 0.872320 H\n0.372176 0.086588 0.127680 H\n0.127824 0.586588 0.127680 H\n0.627824 0.913412 0.872320 H\n0.783364 0.047641 0.553755 N\n0.283364 0.452359 0.446245 N\n0.216636 0.952359 0.446245 N\n0.716636 0.547641 0.553755 N\n0.112598 0.145658 0.493818 N\n0.612598 0.354342 0.506182 N\n0.887402 0.854342 0.506182 N\n0.387402 0.645658 0.493818 N\n0.912426 0.071705 0.356682 N\n0.412426 0.428295 0.643318 N\n0.087574 0.928295 0.643318 N\n0.587574 0.571705 0.356682 N\n0.174587 0.394105 0.089202 N\n0.674587 0.105895 0.910798 N\n0.825413 0.605895 0.910798 N\n0.325413 0.894105 0.089202 N\n0.806889 0.406744 0.082169 N\n0.306889 0.093256 0.917831 N\n0.193111 0.593256 0.917831 N\n0.693111 0.906744 0.082169 N\n0.990858 0.405873 0.909924 N\n0.490858 0.094127 0.090076 N\n0.009142 0.594127 0.090076 N\n0.509142 0.905873 0.909924 N\n0.998449 0.133658 0.083204 Cl\n0.498449 0.366342 0.916796 Cl\n0.001551 0.866342 0.916796 Cl\n0.501551 0.633658 0.083204 Cl\n0.924087 0.377449 0.327364 Cl\n0.424087 0.122551 0.672636 Cl\n0.075913 0.622551 0.672636 Cl\n0.575913 0.877449 0.327364 Cl\n0.005924 0.337316 0.598376 F\n0.505924 0.162684 0.401624 F\n0.994076 0.662684 0.401624 F\n0.494076 0.837316 0.598376 F\n0.796903 0.317389 0.725573 F\n0.296903 0.182611 0.274427 F\n0.203097 0.682611 0.274427 F\n0.703097 0.817389 0.725573 F\n0.089418 0.274587 0.771460 F\n0.589418 0.225413 0.228540 F\n0.910582 0.725413 0.228540 F\n0.410582 0.774587 0.771460 F\n0.926125 0.155891 0.705512 F\n0.426125 0.344109 0.294488 F\n0.073875 0.844109 0.294488 F\n0.573875 0.655891 0.705512 F\n",
"nsites": 128,
"nelements": 6,
"elements": [
"Co",
"B",
"H",
"N",
"Cl",
"F"
],
"chemical_system": "B-Cl-Co-F-H-N",
"density": 1.745353283297416,
"density_atomic": 0.10549435807425539,
"volume": 1213.3350288733293,
"volume_molar": 5.708495572588948,
"formula_full": "Co4 B4 H72 N24 Cl8 F16",
"formula_reduced": "CoBH18N6(ClF2)2",
"formula_anonymous": "ABC2D4E6F18",
"energy": -675.7885618399999,
"energy_per_atom": -5.2795981393749996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -648.26856184,
"band_gap": 3.1185,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028288,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.641000Z",
"spacegroup": 14
}
]
}