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{
"id": "mp-1197796",
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"structure_string": "K4 Ca4 Co4 C24 S24 O40\n1.0\n11.521794 0.000000 0.000000\n0.000000 12.602243 0.000000\n0.000000 0.000000 13.334509\nK Ca Co C S O\n4 4 4 24 24 40\ndirect\n0.584130 0.935705 0.220757 K\n0.084130 0.564295 0.779243 K\n0.415870 0.435705 0.279243 K\n0.915870 0.064295 0.720757 K\n0.714894 0.942678 0.954181 Ca\n0.214894 0.557322 0.045819 Ca\n0.285106 0.442678 0.545819 Ca\n0.785106 0.057322 0.454181 Ca\n0.285766 0.926849 0.485231 Co\n0.785766 0.573151 0.514769 Co\n0.714234 0.426849 0.014769 Co\n0.214234 0.073151 0.985231 Co\n0.513794 0.057546 0.437523 C\n0.013794 0.442454 0.562477 C\n0.486206 0.557546 0.062477 C\n0.986206 0.942454 0.937523 C\n0.054297 0.062768 0.493791 C\n0.554297 0.437232 0.506209 C\n0.945703 0.562768 0.006209 C\n0.445703 0.937232 0.993791 C\n0.536368 0.010110 0.541512 C\n0.036368 0.489890 0.458488 C\n0.463632 0.510110 0.958488 C\n0.963632 0.989890 0.041512 C\n0.038861 0.993256 0.400570 C\n0.538861 0.506744 0.599430 C\n0.961139 0.493256 0.099430 C\n0.461139 0.006744 0.900570 C\n0.327465 0.676806 0.469757 C\n0.827465 0.823194 0.530243 C\n0.672535 0.176806 0.030243 C\n0.172535 0.323194 0.969757 C\n0.246334 0.689543 0.559523 C\n0.746334 0.810457 0.440477 C\n0.753666 0.189543 0.940477 C\n0.253666 0.310457 0.059523 C\n0.382297 0.037214 0.381914 S\n0.882297 0.462786 0.618086 S\n0.617703 0.537214 0.118086 S\n0.117703 0.962786 0.881914 S\n0.182758 0.059375 0.556633 S\n0.682758 0.440625 0.443367 S\n0.817242 0.559375 0.943367 S\n0.317242 0.940625 0.056633 S\n0.426550 0.945973 0.601482 S\n0.926550 0.554027 0.398518 S\n0.573450 0.445973 0.898518 S\n0.073450 0.054027 0.101482 S\n0.148104 0.909793 0.366778 S\n0.648104 0.590207 0.633222 S\n0.851896 0.409793 0.133222 S\n0.351896 0.090207 0.866778 S\n0.376926 0.788906 0.412616 S\n0.876926 0.711094 0.587384 S\n0.623074 0.288906 0.087384 S\n0.123074 0.211094 0.912616 S\n0.198350 0.812513 0.589948 S\n0.698350 0.687487 0.410052 S\n0.801650 0.312513 0.910052 S\n0.301650 0.187487 0.089948 S\n0.596085 0.107103 0.396098 O\n0.096085 0.392897 0.603902 O\n0.403915 0.607103 0.103902 O\n0.903915 0.892897 0.896098 O\n0.968371 0.118873 0.520601 O\n0.468371 0.381127 0.479399 O\n0.031629 0.618873 0.979399 O\n0.531629 0.881127 0.020601 O\n0.637179 0.020378 0.576010 O\n0.137179 0.479622 0.423990 O\n0.362821 0.520378 0.923990 O\n0.862821 0.979622 0.076010 O\n0.943883 0.999907 0.355039 O\n0.443883 0.500093 0.644961 O\n0.056117 0.499907 0.144961 O\n0.556117 0.000093 0.855039 O\n0.355199 0.584247 0.443039 O\n0.855199 0.915753 0.556961 O\n0.644801 0.084247 0.056961 O\n0.144801 0.415753 0.943039 O\n0.216652 0.606741 0.607001 O\n0.716652 0.893259 0.392999 O\n0.783348 0.106741 0.892999 O\n0.283348 0.393259 0.107001 O\n0.381345 0.727677 0.824432 O\n0.881345 0.772323 0.175568 O\n0.618655 0.227677 0.675568 O\n0.118655 0.272323 0.324432 O\n0.646817 0.773624 0.825978 O\n0.146817 0.726376 0.174022 O\n0.353183 0.273624 0.674022 O\n0.853183 0.226376 0.325978 O\n0.289329 0.720828 0.870982 O\n0.789329 0.779172 0.129018 O\n0.710671 0.220828 0.629018 O\n0.210671 0.279172 0.370982 O\n0.699189 0.828014 0.763315 O\n0.199189 0.671986 0.236685 O\n0.300811 0.328014 0.736685 O\n0.800811 0.171986 0.263315 O\n",
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"elements": [
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"volume": 1936.1766777790046,
"volume_molar": 11.65992848981433,
"formula_full": "K4 Ca4 Co4 C24 S24 O40",
"formula_reduced": "KCaCoC6(S3O5)2",
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"spacegroup": 19
},
{
"id": "mp-693605",
"created_at": "2022-09-04T14:40:23.153605Z",
"structure_string": "Na6 Mg8 Cr2 Si16 O44 F4\n1.0\n-8.149765 0.000000 0.000000\n3.841274 7.788687 0.000000\n-0.951963 -3.196929 -15.076796\nNa Mg Cr Si O F\n6 8 2 16 44 4\ndirect\n0.872051 0.244947 0.276207 Na\n0.374893 0.052960 0.474394 Na\n0.625107 0.947040 0.525606 Na\n0.127949 0.755053 0.723793 Na\n0.465119 0.827639 0.037136 Na\n0.534881 0.172361 0.962864 Na\n0.963534 0.611355 0.081161 Mg\n0.027698 0.715858 0.476123 Mg\n0.972302 0.284142 0.523877 Mg\n0.036466 0.388645 0.918839 Mg\n0.445916 0.505648 0.768648 Mg\n0.280458 0.360496 0.087257 Mg\n0.719542 0.639504 0.912743 Mg\n0.554084 0.494352 0.231352 Mg\n0.523973 0.857148 0.249982 Cr\n0.476027 0.142852 0.750018 Cr\n0.291030 0.072043 0.173576 Si\n0.858914 0.885916 0.107080 Si\n0.078736 0.014829 0.640276 Si\n0.690581 0.692360 0.628585 Si\n0.309419 0.307640 0.371415 Si\n0.921264 0.985171 0.359724 Si\n0.141086 0.114084 0.892920 Si\n0.708970 0.927957 0.826424 Si\n0.316197 0.567798 0.542971 Si\n0.673961 0.355376 0.642163 Si\n0.926989 0.627040 0.308888 Si\n0.811325 0.244173 0.104432 Si\n0.188675 0.755827 0.895568 Si\n0.073011 0.372960 0.691112 Si\n0.326039 0.644624 0.357837 Si\n0.683803 0.432202 0.457029 Si\n0.485943 0.283122 0.414532 O\n0.848912 0.074358 0.443855 O\n0.374534 0.611393 0.245288 O\n0.144984 0.094071 0.357579 O\n0.527119 0.140159 0.624267 O\n0.846337 0.578594 0.209539 O\n0.242540 0.364677 0.486121 O\n0.757200 0.347903 0.524048 O\n0.547443 0.466907 0.625324 O\n0.371359 0.933047 0.183315 O\n0.185005 0.534060 0.632813 O\n0.814995 0.465940 0.367187 O\n0.757460 0.635323 0.513879 O\n0.628641 0.066953 0.816685 O\n0.452557 0.533093 0.374676 O\n0.242800 0.652097 0.475952 O\n0.153663 0.421406 0.790461 O\n0.472881 0.859841 0.375733 O\n0.855016 0.905929 0.642421 O\n0.625466 0.388607 0.754712 O\n0.151088 0.925642 0.556145 O\n0.514057 0.716878 0.585468 O\n0.636952 0.744319 0.744283 O\n0.380299 0.248152 0.870875 O\n0.202721 0.040422 0.728692 O\n0.156078 0.654347 0.981649 O\n0.554506 0.554416 0.105958 O\n0.866660 0.323654 0.662070 O\n0.356188 0.171155 0.089893 O\n0.861304 0.735572 0.024863 O\n0.832866 0.049445 0.086119 O\n0.109536 0.212711 0.630448 O\n0.058451 0.946841 0.159499 O\n0.941549 0.053159 0.840501 O\n0.643812 0.828845 0.910107 O\n0.890464 0.787289 0.369552 O\n0.167134 0.950555 0.913881 O\n0.138696 0.264428 0.975137 O\n0.133340 0.676346 0.337930 O\n0.445494 0.445584 0.894042 O\n0.843922 0.345653 0.018351 O\n0.797279 0.959578 0.271308 O\n0.619701 0.751848 0.129125 O\n0.363048 0.255681 0.255717 O\n0.137751 0.375964 0.337963 F\n0.862249 0.624036 0.662037 F\n0.943519 0.623784 0.854496 F\n0.056481 0.376216 0.145504 F\n",
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"elements": [
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"formula_full": "Na6 Mg8 Cr2 Si16 O44 F4",
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{
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"structure_string": "P2 H24 C6 N12 O10 F2\n1.0\n6.815973 -0.013378 -0.207433\n-1.350057 8.125601 -1.616836\n-0.155015 -0.027598 10.285346\nP H C N O F\n2 24 6 12 10 2\ndirect\n0.460624 0.873056 0.269852 P\n0.591414 0.870951 0.706205 P\n0.386533 0.826247 0.472865 H\n0.687724 0.468377 0.968100 H\n0.615050 0.252845 0.937807 H\n0.199280 0.460073 0.995753 H\n0.009547 0.589639 0.002043 H\n0.846617 0.093075 0.918650 H\n0.317269 0.970874 0.929084 H\n0.060927 0.909495 0.946727 H\n0.995889 0.561416 0.327660 H\n0.799184 0.680622 0.314283 H\n0.469611 0.548871 0.327628 H\n0.420229 0.336377 0.304514 H\n0.657696 0.188990 0.304718 H\n0.134539 0.077151 0.294907 H\n0.872638 0.005516 0.278328 H\n0.052069 0.181018 0.627822 H\n0.249787 0.059327 0.624187 H\n0.571433 0.189647 0.628422 H\n0.631232 0.401847 0.649499 H\n0.395947 0.555939 0.664452 H\n0.178330 0.735388 0.655790 H\n0.919913 0.670538 0.665987 H\n0.742147 0.771511 0.069981 H\n0.723586 0.747841 0.912526 H\n0.916405 0.343171 0.968675 C\n0.161983 0.158263 0.952519 C\n0.717477 0.437449 0.316227 C\n0.971821 0.259538 0.308045 C\n0.330721 0.305466 0.637924 C\n0.080299 0.486605 0.652997 C\n0.724320 0.354039 0.961338 N\n0.054581 0.477947 0.993911 N\n0.966030 0.189459 0.952412 N\n0.177211 0.998032 0.937441 N\n0.849022 0.574702 0.326325 N\n0.522724 0.440410 0.313095 N\n0.774369 0.287356 0.308634 N\n0.992008 0.100614 0.292450 N\n0.198405 0.168323 0.625755 N\n0.524457 0.299683 0.638106 N\n0.276493 0.456947 0.650495 N\n0.062163 0.646222 0.666684 N\n0.361920 0.771585 0.371691 O\n0.438373 0.051703 0.299908 O\n0.665485 0.833321 0.240165 O\n0.406812 0.890134 0.621085 O\n0.616679 0.692446 0.699571 O\n0.616103 0.976742 0.845553 O\n0.309513 0.270290 0.963556 O\n0.115899 0.374988 0.321087 O\n0.934898 0.373295 0.645672 O\n0.799108 0.722786 0.987593 O\n0.317500 0.783879 0.139731 F\n0.776820 0.947625 0.629695 F\n",
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"formula_full": "P2 H24 C6 N12 O10 F2",
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{
"id": "mp-698522",
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"structure_string": "Sb6 P4 H12 C4 N2 O18\n1.0\n-6.984211 0.000000 0.000000\n-0.223051 -9.610802 0.000000\n1.337793 3.013372 9.769383\nSb P H C N O\n6 4 12 4 2 18\ndirect\n0.929941 0.751530 0.174266 Sb\n0.070059 0.248470 0.825734 Sb\n0.190083 0.053664 0.175317 Sb\n0.809917 0.946336 0.824683 Sb\n0.811906 0.700873 0.474026 Sb\n0.188094 0.299127 0.525974 Sb\n0.457266 0.723108 0.226451 P\n0.542734 0.276892 0.773549 P\n0.879933 0.330899 0.253886 P\n0.120067 0.669101 0.746114 P\n0.511086 0.535333 0.852899 H\n0.488914 0.464667 0.147101 H\n0.692353 0.473192 0.961567 H\n0.307647 0.526808 0.038433 H\n0.741617 0.485157 0.799139 H\n0.258383 0.514843 0.200861 H\n0.449418 0.727550 0.738416 H\n0.550582 0.272450 0.261584 H\n0.311514 0.885300 0.808075 H\n0.688486 0.114700 0.191925 H\n0.399377 0.771407 0.912778 H\n0.600623 0.228593 0.087222 H\n0.630333 0.460409 0.855662 C\n0.369667 0.539591 0.144338 C\n0.342695 0.772809 0.808556 C\n0.657305 0.227191 0.191444 C\n0.284519 0.939199 0.555939 N\n0.715481 0.060801 0.444061 N\n0.718198 0.177714 0.781996 O\n0.281802 0.822286 0.218004 O\n0.531138 0.731600 0.378218 O\n0.468862 0.268400 0.621782 O\n0.380536 0.238514 0.847726 O\n0.619464 0.761486 0.152274 O\n0.855849 0.489114 0.248775 O\n0.144151 0.510886 0.751225 O\n0.072822 0.669785 0.593384 O\n0.927178 0.330215 0.406616 O\n0.962585 0.749502 0.834839 O\n0.037415 0.250498 0.165161 O\n0.060789 0.043244 0.831747 O\n0.939211 0.956756 0.168253 O\n0.947889 0.804727 0.377318 O\n0.052111 0.195273 0.622682 O\n0.740747 0.862503 0.625648 O\n0.259253 0.137497 0.374352 O\n",
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{
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"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.125617 0.000000 0.000000\n0.000000 8.810423 -1.198200\n0.000000 0.376557 9.984250\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.250000 0.816110 0.597290 Ba\n0.750000 0.575977 0.872751 Ba\n0.250000 0.408959 0.199295 Ba\n0.750000 0.039663 0.817759 Ba\n0.250000 0.892865 0.093629 Ba\n0.750000 0.222279 0.468405 Ba\n0.750000 0.158166 0.131798 Mg\n0.250000 0.248926 0.717215 Sc\n0.750000 0.742221 0.269032 Sc\n0.250000 0.459731 0.541755 C\n0.750000 0.587593 0.484169 C\n0.250000 0.548235 0.447070 O\n0.750000 0.734174 0.499782 O\n0.250000 0.508837 0.667430 O\n0.250000 0.311848 0.511330 O\n0.750000 0.505793 0.582269 O\n0.750000 0.525048 0.357426 O\n0.500872 0.174802 0.254987 F\n0.250000 0.099363 0.862502 F\n0.750000 0.914241 0.118739 F\n0.493893 0.807368 0.836897 F\n0.476637 0.081324 0.619952 F\n0.515992 0.637311 0.120468 F\n0.976373 0.327452 0.802494 F\n0.523627 0.327452 0.802494 F\n0.023363 0.081324 0.619952 F\n0.018026 0.857444 0.327522 F\n0.006107 0.807368 0.836897 F\n0.999128 0.174802 0.254987 F\n0.984008 0.637311 0.120468 F\n0.481974 0.857444 0.327522 F\n",
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{
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"id": "mp-1193243",
"created_at": "2022-09-04T14:40:17.793098Z",
"structure_string": "Co2 B2 P4 H2 Pb2 O18\n1.0\n5.184022 -0.014128 0.972601\n0.317943 8.070910 0.046966\n-0.026455 -0.027819 8.448366\nCo B P H Pb O\n2 2 4 2 2 18\ndirect\n0.737433 0.805362 0.192281 Co\n0.262567 0.194638 0.807719 Co\n0.869296 0.738320 0.544365 B\n0.130704 0.261680 0.455635 B\n0.804513 0.427950 0.707365 P\n0.195487 0.572050 0.292635 P\n0.768577 0.935037 0.814710 P\n0.231423 0.064963 0.185290 P\n0.513735 0.758877 0.477667 H\n0.486265 0.241123 0.522333 H\n0.267076 0.698115 0.921658 Pb\n0.732924 0.301885 0.078342 Pb\n0.979157 0.572822 0.192239 O\n0.020843 0.427178 0.807761 O\n0.928120 0.871758 0.648174 O\n0.071880 0.128242 0.351826 O\n0.900549 0.090131 0.858063 O\n0.099451 0.909869 0.141937 O\n0.876903 0.317023 0.551305 O\n0.123097 0.682977 0.448695 O\n0.786080 0.791752 0.937729 O\n0.213920 0.208248 0.062271 O\n0.736754 0.605366 0.649013 O\n0.263246 0.394634 0.350987 O\n0.691260 0.790221 0.437455 O\n0.308740 0.209779 0.562545 O\n0.554662 0.369764 0.811458 O\n0.445338 0.630236 0.188542 O\n0.481027 0.969423 0.806282 O\n0.518973 0.030577 0.193718 O\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Co",
"B",
"P",
"H",
"Pb",
"O"
],
"chemical_system": "B-Co-H-O-P-Pb",
"density": 4.543264912740847,
"density_atomic": 0.08481247808299455,
"volume": 353.72153577027944,
"volume_molar": 7.100536260839993,
"formula_full": "Co2 B2 P4 H2 Pb2 O18",
"formula_reduced": "CoBP2HPbO9",
"formula_anonymous": "ABCDE2F9",
"energy": -222.16288312,
"energy_per_atom": -7.405429437333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.52088312,
"band_gap": 3.2483000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999833,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.599000Z",
"spacegroup": 2
}
]
}