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{
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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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"formula_full": "Sb6 P4 H12 C4 N2 O18",
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},
{
"id": "mp-707845",
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"structure_string": "K12 Zr4 H4 S4 O20 F20\n1.0\n3.980796 -9.473502 0.000000\n3.980796 9.473502 0.000000\n0.000000 0.000000 13.311092\nK Zr H S O F\n12 4 4 4 20 20\ndirect\n0.169920 0.322074 0.291085 K\n0.677926 0.830080 0.291085 K\n0.830080 0.677926 0.791085 K\n0.322074 0.169920 0.791085 K\n0.095326 0.904674 0.505756 K\n0.904674 0.095326 0.005756 K\n0.031813 0.468153 0.771734 K\n0.531847 0.968187 0.771734 K\n0.968187 0.531847 0.271734 K\n0.468153 0.031813 0.271734 K\n0.576248 0.423752 0.079702 K\n0.423752 0.576248 0.579702 K\n0.840664 0.159336 0.495841 Zr\n0.159336 0.840664 0.995841 Zr\n0.654553 0.345447 0.588104 Zr\n0.345447 0.654553 0.088104 Zr\n0.173836 0.629870 0.452654 H\n0.370130 0.826164 0.452654 H\n0.826164 0.370130 0.952654 H\n0.629870 0.173836 0.952654 H\n0.928710 0.071290 0.680632 S\n0.071290 0.928710 0.180632 S\n0.571566 0.428434 0.398745 S\n0.428434 0.571566 0.898745 S\n0.048170 0.249316 0.622007 O\n0.750684 0.951830 0.622007 O\n0.951830 0.750684 0.122007 O\n0.249316 0.048170 0.122007 O\n0.993615 0.006385 0.177931 O\n0.006385 0.993615 0.677931 O\n0.900922 0.099078 0.783911 O\n0.099078 0.900922 0.283911 O\n0.745767 0.551453 0.460056 O\n0.448547 0.254233 0.460056 O\n0.254233 0.448547 0.960056 O\n0.551453 0.745767 0.960056 O\n0.493720 0.506280 0.393398 O\n0.506280 0.493720 0.893398 O\n0.604069 0.395931 0.297893 O\n0.395931 0.604069 0.797893 O\n0.760806 0.239194 0.946957 O\n0.239194 0.760806 0.446957 O\n0.724296 0.275704 0.108495 O\n0.275704 0.724296 0.608495 O\n0.771423 0.228577 0.627024 F\n0.228577 0.771423 0.127024 F\n0.726297 0.273703 0.460325 F\n0.273703 0.726297 0.960325 F\n0.826932 0.173068 0.338254 F\n0.173068 0.826932 0.838254 F\n0.941784 0.058216 0.441421 F\n0.058216 0.941784 0.941421 F\n0.667521 0.332479 0.747670 F\n0.332479 0.667521 0.247670 F\n0.552805 0.447195 0.642301 F\n0.447195 0.552805 0.142301 F\n0.916347 0.573673 0.963899 F\n0.426327 0.083653 0.963899 F\n0.083653 0.426327 0.463899 F\n0.573673 0.916347 0.463899 F\n0.082405 0.417968 0.121034 F\n0.582032 0.917595 0.121034 F\n0.917595 0.582032 0.621034 F\n0.417968 0.082405 0.621034 F\n",
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},
{
"id": "mp-706983",
"created_at": "2022-09-04T14:40:22.163622Z",
"structure_string": "K6 H2 Pt2 S4 Cl4 O12\n1.0\n5.327604 -7.652115 0.000000\n5.327604 7.652115 0.000000\n0.000000 0.000000 7.149768\nK H Pt S Cl O\n6 2 2 4 4 12\ndirect\n0.420090 0.859939 0.101002 K\n0.859939 0.420090 0.101002 K\n0.579910 0.140061 0.601002 K\n0.140061 0.579910 0.601002 K\n0.876528 0.876528 0.282582 K\n0.123472 0.123472 0.782582 K\n0.515164 0.515164 0.533465 H\n0.484836 0.484836 0.033465 H\n0.754915 0.754915 0.749467 Pt\n0.245085 0.245085 0.249467 Pt\n0.543055 0.761449 0.598069 S\n0.761449 0.543055 0.598068 S\n0.456945 0.238551 0.098069 S\n0.238551 0.456945 0.098069 S\n0.770958 0.989758 0.904101 Cl\n0.989758 0.770958 0.904101 Cl\n0.229042 0.010242 0.404101 Cl\n0.010242 0.229042 0.404101 Cl\n0.442764 0.820131 0.711522 O\n0.820131 0.442764 0.711522 O\n0.557236 0.179869 0.211521 O\n0.179869 0.557236 0.211521 O\n0.596291 0.858216 0.427578 O\n0.858216 0.596291 0.427578 O\n0.403709 0.141784 0.927578 O\n0.141784 0.403709 0.927578 O\n0.442285 0.599192 0.536122 O\n0.599192 0.442285 0.536122 O\n0.557715 0.400808 0.036122 O\n0.400808 0.557715 0.036122 O\n",
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},
{
"id": "mp-1197796",
"created_at": "2022-09-04T14:40:25.916823Z",
"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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{
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"structure_string": "Li4 Cu2 H28 C8 N12 O16\n1.0\n12.966334 0.000000 0.000000\n0.000000 3.518611 0.000000\n0.000000 1.715756 13.402962\nLi Cu H C N O\n4 2 28 8 12 16\ndirect\n0.094367 0.714452 0.364277 Li\n0.405633 0.714452 0.864277 Li\n0.594367 0.285548 0.135723 Li\n0.905633 0.285548 0.635723 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.586352 0.087414 0.935485 H\n0.585285 0.261989 0.822527 H\n0.787813 0.712009 0.375790 H\n0.149070 0.390066 0.833411 H\n0.241831 0.495318 0.760022 H\n0.741831 0.504682 0.739978 H\n0.487677 0.815216 0.323759 H\n0.649070 0.609934 0.666589 H\n0.337061 0.873610 0.393286 H\n0.837061 0.126390 0.106714 H\n0.085285 0.738011 0.677473 H\n0.987677 0.184784 0.176241 H\n0.086352 0.912586 0.564515 H\n0.287813 0.287991 0.124210 H\n0.712187 0.712009 0.875790 H\n0.913648 0.087414 0.435485 H\n0.012323 0.815216 0.823759 H\n0.914715 0.261989 0.322527 H\n0.162939 0.873610 0.893286 H\n0.662939 0.126390 0.606714 H\n0.350930 0.390066 0.333411 H\n0.512323 0.184784 0.676241 H\n0.258169 0.495318 0.260022 H\n0.758169 0.504682 0.239978 H\n0.850930 0.609934 0.166589 H\n0.212187 0.287991 0.624210 H\n0.414715 0.738011 0.177473 H\n0.413648 0.912586 0.064515 H\n0.633328 0.754467 0.345222 C\n0.229035 0.083267 0.001552 C\n0.729035 0.916733 0.498448 C\n0.133328 0.245533 0.154778 C\n0.866672 0.754467 0.845222 C\n0.270965 0.083267 0.501552 C\n0.770965 0.916733 0.998448 C\n0.366672 0.245533 0.654778 C\n0.855642 0.983371 0.047379 N\n0.719894 0.778906 0.406214 N\n0.542148 0.839289 0.376928 N\n0.042148 0.160711 0.123072 N\n0.219894 0.221094 0.093786 N\n0.355642 0.016629 0.452621 N\n0.644358 0.983371 0.547379 N\n0.780106 0.778906 0.906214 N\n0.957852 0.839289 0.876928 N\n0.457852 0.160711 0.623072 N\n0.280106 0.221094 0.593786 N\n0.144358 0.016629 0.952621 N\n0.321802 0.035147 0.970282 O\n0.538231 0.167179 0.878715 O\n0.350232 0.349218 0.742070 O\n0.669633 0.414553 0.722158 O\n0.169633 0.585447 0.777842 O\n0.850232 0.650782 0.757930 O\n0.038231 0.832821 0.621285 O\n0.821802 0.964853 0.529718 O\n0.178198 0.035147 0.470282 O\n0.961769 0.167179 0.378715 O\n0.149768 0.349218 0.242070 O\n0.830367 0.414553 0.222158 O\n0.330367 0.585447 0.277842 O\n0.649768 0.650782 0.257930 O\n0.461769 0.832821 0.121285 O\n0.678198 0.964853 0.029718 O\n",
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},
{
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"id": "mp-1233740",
"created_at": "2022-09-04T14:40:21.287291Z",
"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",
"nsites": 31,
"nelements": 6,
"elements": [
"Ba",
"Mg",
"Sc",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-F-Mg-O-Sc",
"density": 4.059853057424402,
"density_atomic": 0.057237119161609715,
"volume": 541.6065737423143,
"volume_molar": 10.521390398766245,
"formula_full": "Ba6 Mg1 Sc2 C2 O6 F14",
"formula_reduced": "Ba6MgSc2C2(O3F7)2",
"formula_anonymous": "AB2C2D6E6F14",
"energy": -208.63782695,
"energy_per_atom": -6.730252482258065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.04782695,
"band_gap": 1.3813999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.479000Z",
"spacegroup": 6
}
]
}