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{
"id": "mp-728878",
"created_at": "2022-09-04T14:47:02.270165Z",
"structure_string": "B4 Ru24 C68 O68\n1.0\n12.039544 0.000000 0.000000\n0.000000 13.479073 0.000000\n0.000000 0.000000 16.667626\nB Ru C O\n4 24 68 68\ndirect\n0.046614 0.494090 0.498709 B\n0.453386 0.505910 0.998709 B\n0.546614 0.005910 0.501291 B\n0.953386 0.994090 0.001291 B\n0.069172 0.541198 0.379427 Ru\n0.430828 0.458802 0.879427 Ru\n0.569172 0.958802 0.620573 Ru\n0.930828 0.041198 0.120573 Ru\n0.222819 0.497671 0.517543 Ru\n0.277181 0.502329 0.017543 Ru\n0.722819 0.002329 0.482457 Ru\n0.777181 0.997671 0.982457 Ru\n0.017052 0.435672 0.613909 Ru\n0.482948 0.564328 0.113909 Ru\n0.517052 0.064328 0.386091 Ru\n0.982948 0.935672 0.886091 Ru\n0.872833 0.525384 0.490716 Ru\n0.627167 0.474616 0.990716 Ru\n0.372833 0.974616 0.509284 Ru\n0.127167 0.025384 0.009284 Ru\n0.055833 0.643354 0.545424 Ru\n0.444167 0.356646 0.045424 Ru\n0.555833 0.856646 0.454576 Ru\n0.944167 0.143354 0.954576 Ru\n0.042662 0.345251 0.454326 Ru\n0.457338 0.654749 0.954326 Ru\n0.542662 0.154749 0.545674 Ru\n0.957338 0.845251 0.045674 Ru\n0.182974 0.488708 0.312828 C\n0.317026 0.511292 0.812828 C\n0.682974 0.011292 0.687172 C\n0.817026 0.988708 0.187172 C\n0.956988 0.510234 0.302250 C\n0.543012 0.489766 0.802250 C\n0.456988 0.989766 0.697750 C\n0.043012 0.010234 0.197750 C\n0.090588 0.674936 0.340728 C\n0.409412 0.325064 0.840728 C\n0.590588 0.825064 0.659272 C\n0.909412 0.174936 0.159272 C\n0.336672 0.522461 0.441860 C\n0.163328 0.477539 0.941860 C\n0.836672 0.977539 0.558140 C\n0.663328 0.022461 0.058140 C\n0.324841 0.438960 0.590531 C\n0.175159 0.561040 0.090531 C\n0.824841 0.061040 0.409469 C\n0.675159 0.938960 0.909469 C\n0.237655 0.629851 0.566841 C\n0.262345 0.370149 0.066841 C\n0.737655 0.870149 0.433159 C\n0.762345 0.129851 0.933159 C\n0.123187 0.365619 0.677454 C\n0.376813 0.634381 0.177454 C\n0.623187 0.134381 0.322546 C\n0.876813 0.865619 0.822546 C\n0.967137 0.512522 0.703857 C\n0.532863 0.487478 0.203857 C\n0.467137 0.987478 0.296143 C\n0.032863 0.012522 0.796143 C\n0.906300 0.336668 0.627340 C\n0.593700 0.663332 0.127340 C\n0.406300 0.163332 0.372660 C\n0.093700 0.836668 0.872660 C\n0.750438 0.479697 0.552614 C\n0.749562 0.520303 0.052614 C\n0.250438 0.020303 0.447386 C\n0.249562 0.979697 0.947386 C\n0.873917 0.657706 0.544406 C\n0.626083 0.342294 0.044406 C\n0.373917 0.842294 0.455594 C\n0.126083 0.157706 0.955594 C\n0.774500 0.568388 0.407603 C\n0.725500 0.431612 0.907603 C\n0.274500 0.931612 0.592397 C\n0.225500 0.068388 0.092397 C\n0.063794 0.771340 0.499325 C\n0.436206 0.228660 0.999325 C\n0.563794 0.728660 0.500675 C\n0.936206 0.271340 0.000675 C\n0.053008 0.705204 0.647021 C\n0.446992 0.294796 0.147021 C\n0.553008 0.794796 0.352979 C\n0.946992 0.205204 0.852979 C\n0.090376 0.288099 0.353849 C\n0.409624 0.711901 0.853849 C\n0.590376 0.211901 0.646151 C\n0.909624 0.788099 0.146151 C\n0.060104 0.227058 0.518270 C\n0.439896 0.772942 0.018270 C\n0.560104 0.272942 0.481730 C\n0.939896 0.727058 0.981730 C\n0.893303 0.324017 0.429385 C\n0.606697 0.675983 0.929385 C\n0.393303 0.175983 0.570615 C\n0.106697 0.824017 0.070615 C\n0.248480 0.456512 0.268797 O\n0.251520 0.543488 0.768797 O\n0.748480 0.043488 0.731203 O\n0.751520 0.956512 0.231203 O\n0.893436 0.488300 0.253076 O\n0.606564 0.511700 0.753076 O\n0.393436 0.011700 0.746924 O\n0.106564 0.988300 0.246924 O\n0.102600 0.752256 0.311817 O\n0.397400 0.247744 0.811817 O\n0.602600 0.747744 0.688183 O\n0.897400 0.252256 0.188183 O\n0.408293 0.543550 0.398294 O\n0.091707 0.456450 0.898294 O\n0.908293 0.956450 0.601706 O\n0.591707 0.043550 0.101706 O\n0.393546 0.412826 0.634807 O\n0.106454 0.587174 0.134807 O\n0.893546 0.087174 0.365193 O\n0.606454 0.912826 0.865193 O\n0.304083 0.682619 0.597190 O\n0.195917 0.317381 0.097190 O\n0.804083 0.817381 0.402810 O\n0.695917 0.182619 0.902810 O\n0.179917 0.319642 0.719685 O\n0.320083 0.680358 0.219685 O\n0.679917 0.180358 0.280315 O\n0.820083 0.819642 0.780315 O\n0.931635 0.553160 0.759657 O\n0.568365 0.446840 0.259657 O\n0.431635 0.946840 0.240343 O\n0.068365 0.053160 0.740343 O\n0.841172 0.273630 0.633851 O\n0.658828 0.726370 0.133851 O\n0.341172 0.226370 0.366149 O\n0.158828 0.773630 0.866149 O\n0.673119 0.453531 0.588442 O\n0.826881 0.546469 0.088442 O\n0.173119 0.046469 0.411558 O\n0.326881 0.953531 0.911558 O\n0.814182 0.720098 0.569473 O\n0.685818 0.279902 0.069473 O\n0.314182 0.779902 0.430527 O\n0.185818 0.220098 0.930527 O\n0.713084 0.596140 0.358826 O\n0.786916 0.403860 0.858826 O\n0.213084 0.903860 0.641174 O\n0.286916 0.096140 0.141174 O\n0.064056 0.851625 0.474152 O\n0.435944 0.148375 0.974152 O\n0.564056 0.648375 0.525848 O\n0.935944 0.351625 0.025848 O\n0.050789 0.745379 0.708478 O\n0.449211 0.254621 0.208478 O\n0.550789 0.754621 0.291522 O\n0.949211 0.245379 0.791522 O\n0.114182 0.251552 0.293398 O\n0.385818 0.748448 0.793398 O\n0.614182 0.248448 0.706602 O\n0.885818 0.751552 0.206602 O\n0.063779 0.153817 0.554670 O\n0.436221 0.846183 0.054670 O\n0.563779 0.346183 0.445330 O\n0.936221 0.653817 0.945330 O\n0.806363 0.295413 0.409068 O\n0.693637 0.704587 0.909068 O\n0.306363 0.204587 0.590932 O\n0.193637 0.795413 0.090932 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"B",
"Ru",
"C",
"O"
],
"chemical_system": "B-C-O-Ru",
"density": 2.6850069876143636,
"density_atomic": 0.06063174081150423,
"volume": 2704.8538901407023,
"volume_molar": 9.932323696134686,
"formula_full": "B4 Ru24 C68 O68",
"formula_reduced": "BRu6(CO)17",
"formula_anonymous": "AB6C17D17",
"energy": -1358.64357433,
"energy_per_atom": -8.284412038597562,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1311.92757433,
"band_gap": 0.0230999999999999,
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"is_magnetic": false,
"total_magnetization": 0.4425674,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.668000Z",
"spacegroup": 19
},
{
"id": "mp-1200608",
"created_at": "2022-09-04T14:43:12.455019Z",
"structure_string": "Sr32 Al32 F160\n1.0\n-0.000000 0.000000 -14.541306\n-10.102272 10.102272 -7.270653\n10.102272 10.102272 -7.270653\nSr Al F\n32 32 160\ndirect\n0.048190 0.194131 0.467833 Sr\n0.210154 0.305869 0.032167 Sr\n0.016023 0.532167 0.694131 Sr\n0.742321 0.967833 0.805869 Sr\n0.951810 0.805869 0.532167 Sr\n0.789846 0.694131 0.967833 Sr\n0.983977 0.467833 0.305869 Sr\n0.257679 0.032167 0.194131 Sr\n0.539107 0.197099 0.466966 Sr\n0.703171 0.302901 0.033034 Sr\n0.506073 0.533034 0.697099 Sr\n0.236205 0.966966 0.802901 Sr\n0.460893 0.802901 0.533034 Sr\n0.296829 0.697099 0.966966 Sr\n0.493927 0.466966 0.302901 Sr\n0.763795 0.033034 0.197099 Sr\n0.714551 0.318354 0.504849 Sr\n0.037754 0.181646 0.995151 Sr\n0.719400 0.495151 0.818354 Sr\n0.532905 0.004849 0.681646 Sr\n0.285449 0.681646 0.495151 Sr\n0.962246 0.818354 0.004849 Sr\n0.280600 0.504849 0.181646 Sr\n0.467095 0.995151 0.318354 Sr\n0.215160 0.499956 0.818853 Sr\n0.033968 0.000044 0.681147 Sr\n0.534012 0.181147 0.999956 Sr\n0.215115 0.318853 0.500044 Sr\n0.784840 0.500044 0.181147 Sr\n0.966032 0.999956 0.318853 Sr\n0.465988 0.818853 0.000044 Sr\n0.784885 0.681147 0.499956 Sr\n0.797770 0.085128 0.568576 Al\n0.951474 0.414872 0.931424 Al\n0.866345 0.431424 0.585128 Al\n0.382898 0.068576 0.914872 Al\n0.202230 0.914872 0.431424 Al\n0.048526 0.585128 0.068576 Al\n0.133655 0.568576 0.414872 Al\n0.617102 0.931424 0.085128 Al\n0.373511 0.252893 0.749944 Al\n0.876348 0.247107 0.750056 Al\n0.623455 0.250056 0.752893 Al\n0.126404 0.249944 0.747107 Al\n0.626489 0.747107 0.250056 Al\n0.123652 0.752893 0.249944 Al\n0.376545 0.749944 0.247107 Al\n0.873596 0.750056 0.252893 Al\n0.369514 0.432804 0.580291 Al\n0.882609 0.067196 0.919709 Al\n0.449805 0.419709 0.932804 Al\n0.302318 0.080291 0.567196 Al\n0.630486 0.567196 0.419709 Al\n0.117391 0.932804 0.080291 Al\n0.550195 0.580291 0.067196 Al\n0.697682 0.919709 0.432804 Al\n0.770695 0.250000 0.250000 Al\n0.520695 0.750000 0.750000 Al\n0.229305 0.750000 0.750000 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F\n0.448626 0.531365 0.147221 F\n0.627212 0.968635 0.352779 F\n0.347318 0.350412 0.536300 F\n0.734031 0.149588 0.963700 F\n0.383619 0.463700 0.850412 F\n0.197730 0.036300 0.649588 F\n0.652682 0.649588 0.463700 F\n0.265969 0.850412 0.036300 F\n0.616381 0.536300 0.149588 F\n0.802270 0.963700 0.350412 F\n0.844388 0.353538 0.533756 F\n0.231682 0.146462 0.966244 F\n0.878144 0.466244 0.853538 F\n0.697926 0.033756 0.646462 F\n0.155612 0.646462 0.466244 F\n0.768318 0.853538 0.033756 F\n0.121856 0.533756 0.146462 F\n0.302074 0.966244 0.353538 F\n0.249202 0.254249 0.747938 F\n0.751389 0.245751 0.752062 F\n0.497140 0.252062 0.754249 F\n0.003451 0.247938 0.745751 F\n0.750798 0.745751 0.252062 F\n0.248611 0.754249 0.247938 F\n0.502860 0.747938 0.245751 F\n0.996549 0.752062 0.254249 F\n0.349686 0.365014 0.692678 F\n0.907378 0.134986 0.807322 F\n0.542363 0.307322 0.865014 F\n0.214700 0.192678 0.634986 F\n0.650314 0.634986 0.307322 F\n0.092622 0.865014 0.192678 F\n0.457637 0.692678 0.134986 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"nsites": 224,
"nelements": 3,
"elements": [
"Sr",
"Al",
"F"
],
"chemical_system": "Al-F-Sr",
"density": 3.7523684394986296,
"density_atomic": 0.07547037256887097,
"volume": 2968.0521292721505,
"volume_molar": 7.979476654238662,
"formula_full": "Sr32 Al32 F160",
"formula_reduced": "SrAlF5",
"formula_anonymous": "ABC5",
"energy": -1386.03956576,
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"band_gap": 7.1379,
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"updated_at": "2021-11-28T01:35:57.105000Z",
"spacegroup": 88
},
{
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{
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{
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{
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}