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{
"id": "mp-1201482",
"created_at": "2022-09-04T14:40:24.832599Z",
"structure_string": "Na4 Mo8 H100 C32 O40\n1.0\n9.257414 0.000000 -1.384003\n0.000000 14.541545 0.000000\n-0.062084 0.000000 15.078887\nNa Mo H C O\n4 8 100 32 40\ndirect\n0.787554 0.775394 0.662573 Na\n0.212446 0.275394 0.837427 Na\n0.212446 0.224606 0.337427 Na\n0.787554 0.724606 0.162573 Na\n0.095062 0.800165 0.561752 Mo\n0.904938 0.300165 0.938248 Mo\n0.904938 0.199835 0.438248 Mo\n0.095062 0.699835 0.061752 Mo\n0.429934 0.798427 0.569376 Mo\n0.570066 0.298427 0.930624 Mo\n0.570066 0.201573 0.430624 Mo\n0.429934 0.701573 0.069376 Mo\n0.912072 0.726017 0.854970 H\n0.087928 0.226017 0.645030 H\n0.087928 0.273983 0.145030 H\n0.912072 0.773983 0.354971 H\n0.081800 0.580771 0.564310 H\n0.918200 0.080771 0.935690 H\n0.918200 0.419229 0.435690 H\n0.081800 0.919229 0.064310 H\n0.917180 0.562676 0.608404 H\n0.082820 0.062676 0.891596 H\n0.082820 0.437324 0.391596 H\n0.917180 0.937324 0.108404 H\n0.912064 0.596752 0.493910 H\n0.087936 0.096752 0.006091 H\n0.087936 0.403248 0.506090 H\n0.912064 0.903248 0.993910 H\n0.142143 0.947073 0.720991 H\n0.857857 0.447073 0.779009 H\n0.857857 0.052927 0.279009 H\n0.142143 0.552927 0.220991 H\n0.006663 0.013989 0.653046 H\n0.993337 0.513989 0.846954 H\n0.993337 0.986011 0.346954 H\n0.006663 0.486011 0.153046 H\n0.962926 0.953087 0.748472 H\n0.037074 0.453087 0.751528 H\n0.037074 0.046913 0.251528 H\n0.962926 0.546913 0.248472 H\n0.186712 0.678401 0.750617 H\n0.813288 0.178401 0.749383 H\n0.813288 0.321599 0.249383 H\n0.186712 0.821599 0.250617 H\n0.287201 0.624829 0.673204 H\n0.712799 0.124829 0.826796 H\n0.712799 0.375171 0.326796 H\n0.287201 0.875171 0.173204 H\n0.379489 0.684282 0.769250 H\n0.620511 0.184282 0.730750 H\n0.620511 0.315718 0.230750 H\n0.379489 0.815718 0.269250 H\n0.330675 0.621816 0.423269 H\n0.669325 0.121816 0.076731 H\n0.669325 0.378184 0.576731 H\n0.330675 0.878184 0.923269 H\n0.138629 0.626204 0.415168 H\n0.861371 0.126204 0.084832 H\n0.861371 0.373796 0.584832 H\n0.138629 0.873796 0.915168 H\n0.234062 0.719332 0.373198 H\n0.765938 0.219332 0.126802 H\n0.765938 0.280668 0.626802 H\n0.234062 0.780668 0.873198 H\n0.164582 0.025677 0.540081 H\n0.835418 0.525677 0.959919 H\n0.835418 0.974323 0.459919 H\n0.164582 0.474323 0.040081 H\n0.356423 0.024281 0.544596 H\n0.643577 0.524281 0.955404 H\n0.643577 0.975719 0.455404 H\n0.356423 0.475719 0.044596 H\n0.242964 0.974666 0.450406 H\n0.757036 0.474666 0.049594 H\n0.757036 0.025334 0.549594 H\n0.242964 0.525334 0.950406 H\n0.613903 0.559528 0.632524 H\n0.386097 0.059528 0.867476 H\n0.386097 0.440472 0.367476 H\n0.613903 0.940472 0.132524 H\n0.437988 0.579242 0.571046 H\n0.562012 0.079242 0.928954 H\n0.562012 0.420758 0.428954 H\n0.437988 0.920758 0.071046 H\n0.593313 0.587411 0.515672 H\n0.406687 0.087411 0.984328 H\n0.406687 0.412589 0.484328 H\n0.593313 0.912589 0.015672 H\n0.641299 0.956392 0.758288 H\n0.358701 0.456392 0.741712 H\n0.358701 0.043608 0.241712 H\n0.641299 0.543608 0.258288 H\n0.561828 0.010937 0.656487 H\n0.438172 0.510937 0.843513 H\n0.438172 0.989063 0.343513 H\n0.561828 0.489063 0.156487 H\n0.449813 0.951865 0.724196 H\n0.550187 0.451865 0.775804 H\n0.550187 0.048135 0.275804 H\n0.449813 0.548135 0.224196 H\n0.730190 0.773799 0.931456 H\n0.269810 0.273799 0.568544 H\n0.269810 0.226201 0.068544 H\n0.730190 0.726201 0.431456 H\n0.617910 0.785316 0.824835 H\n0.382090 0.285316 0.675165 H\n0.382090 0.214684 0.175165 H\n0.617910 0.714684 0.324835 H\n0.674086 0.674118 0.866208 H\n0.325914 0.174118 0.633792 H\n0.325914 0.325882 0.133792 H\n0.674086 0.825882 0.366208 H\n0.970253 0.605716 0.562857 C\n0.029747 0.105716 0.937143 C\n0.029747 0.394284 0.437143 C\n0.970253 0.894284 0.062857 C\n0.026525 0.950276 0.692696 C\n0.973475 0.450276 0.807304 C\n0.973475 0.049724 0.307304 C\n0.026525 0.549724 0.192696 C\n0.283138 0.684959 0.717350 C\n0.716862 0.184959 0.782650 C\n0.716862 0.315041 0.282650 C\n0.283138 0.815041 0.217350 C\n0.238081 0.667700 0.426811 C\n0.761919 0.167700 0.073189 C\n0.761919 0.332300 0.573189 C\n0.238081 0.832300 0.926811 C\n0.256348 0.985374 0.523505 C\n0.743652 0.485374 0.976495 C\n0.743652 0.014626 0.476495 C\n0.256348 0.514626 0.023505 C\n0.551804 0.601502 0.579135 C\n0.448196 0.101502 0.920865 C\n0.448196 0.398498 0.420865 C\n0.551804 0.898498 0.079135 C\n0.555110 0.950523 0.699948 C\n0.444890 0.450523 0.800052 C\n0.444890 0.049477 0.300052 C\n0.555110 0.549477 0.199948 C\n0.707335 0.746406 0.862631 C\n0.292665 0.246406 0.637369 C\n0.292665 0.253594 0.137369 C\n0.707335 0.753594 0.362631 C\n0.025543 0.827743 0.450786 O\n0.974457 0.327743 0.049214 O\n0.974457 0.172257 0.549214 O\n0.025543 0.672257 0.950786 O\n0.966168 0.698687 0.590492 O\n0.033832 0.198687 0.909508 O\n0.033832 0.301313 0.409508 O\n0.966168 0.801313 0.090492 O\n0.983344 0.870973 0.640177 O\n0.016656 0.370973 0.859823 O\n0.016656 0.129027 0.359823 O\n0.983344 0.629027 0.140177 O\n0.277250 0.768858 0.667598 O\n0.722750 0.268858 0.832402 O\n0.722750 0.231142 0.332402 O\n0.277250 0.731142 0.167598 O\n0.252614 0.708915 0.513679 O\n0.747386 0.208915 0.986321 O\n0.747386 0.291085 0.486321 O\n0.252614 0.791085 0.013679 O\n0.263541 0.899492 0.570106 O\n0.736459 0.399492 0.929894 O\n0.736459 0.100508 0.429894 O\n0.263541 0.600508 0.070106 O\n0.458582 0.831228 0.463367 O\n0.541418 0.331228 0.036633 O\n0.541418 0.168772 0.536633 O\n0.458582 0.668772 0.963367 O\n0.568588 0.695442 0.602945 O\n0.431412 0.195442 0.897055 O\n0.431412 0.304558 0.397055 O\n0.568588 0.804558 0.102945 O\n0.574992 0.866984 0.654563 O\n0.425008 0.366984 0.845437 O\n0.425008 0.133016 0.345437 O\n0.574992 0.633016 0.154563 O\n0.830357 0.756112 0.816854 O\n0.169643 0.256112 0.683146 O\n0.169643 0.243888 0.183146 O\n0.830357 0.743888 0.316854 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Na",
"Mo",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mo-Na-O",
"density": 1.6244939706222565,
"density_atomic": 0.09070175855679088,
"volume": 2028.6265991721925,
"volume_molar": 6.639497244399481,
"formula_full": "Na4 Mo8 H100 C32 O40",
"formula_reduced": "NaMo2H25(C4O5)2",
"formula_anonymous": "AB2C8D10E25",
"energy": -1053.4528923100002,
"energy_per_atom": -5.725287458206522,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 2.6776,
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"total_magnetization": 8.000229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.636000Z",
"spacegroup": 14
},
{
"id": "mp-604970",
"created_at": "2022-09-04T14:39:30.799656Z",
"structure_string": "Ga4 Si16 H120 C40 Cl4\n1.0\n14.425846 0.000000 0.000000\n0.000000 9.303169 0.000000\n0.000000 0.172819 15.879465\nGa Si H C Cl\n4 16 120 40 4\ndirect\n0.911616 0.104302 0.044716 Ga\n0.411616 0.395698 0.455284 Ga\n0.088384 0.895698 0.955284 Ga\n0.588384 0.604302 0.544716 Ga\n0.662895 0.373798 0.742743 Si\n0.800484 0.331754 0.530275 Si\n0.717842 0.493588 0.618531 Si\n0.782158 0.993588 0.118531 Si\n0.199516 0.668246 0.469725 Si\n0.337105 0.626202 0.257257 Si\n0.184931 0.308100 0.343495 Si\n0.162895 0.126202 0.757257 Si\n0.699516 0.831754 0.030275 Si\n0.684931 0.191900 0.156505 Si\n0.300484 0.168246 0.969725 Si\n0.815069 0.691900 0.656505 Si\n0.282158 0.506412 0.381469 Si\n0.217842 0.006412 0.881469 Si\n0.315069 0.808100 0.843495 Si\n0.837105 0.873798 0.242743 Si\n0.407663 0.622477 0.921161 H\n0.735909 0.613177 0.947601 H\n0.694016 0.331911 0.021286 H\n0.307452 0.095936 0.671351 H\n0.550815 0.865313 0.584485 H\n0.005816 0.321538 0.988355 H\n0.532243 0.239580 0.676254 H\n0.192131 0.764015 0.223384 H\n0.032243 0.260420 0.823746 H\n0.505816 0.178462 0.511645 H\n0.761326 0.759522 0.368145 H\n0.292432 0.582439 0.763079 H\n0.867930 0.175699 0.644184 H\n0.055522 0.680272 0.381508 H\n0.596450 0.214745 0.021265 H\n0.473350 0.467719 0.227980 H\n0.261326 0.740478 0.131855 H\n0.892030 0.582441 0.783395 H\n0.634590 0.132091 0.680645 H\n0.065432 0.055652 0.634331 H\n0.602380 0.856305 0.900738 H\n0.805406 0.619755 0.040031 H\n0.281946 0.220270 0.224223 H\n0.692131 0.735985 0.276616 H\n0.897620 0.356305 0.400738 H\n0.134590 0.367909 0.819355 H\n0.132070 0.824301 0.355816 H\n0.738674 0.259522 0.868145 H\n0.066804 0.343512 0.727183 H\n0.434568 0.555652 0.134331 H\n0.615154 0.861468 0.488616 H\n0.541127 0.051588 0.191191 H\n0.802719 0.478543 0.397067 H\n0.973350 0.032281 0.272020 H\n0.401468 0.983319 0.039553 H\n0.960666 0.723112 0.739552 H\n0.697281 0.978543 0.897067 H\n0.192548 0.595936 0.171351 H\n0.994184 0.678462 0.011645 H\n0.392030 0.917559 0.716605 H\n0.933196 0.656488 0.272817 H\n0.598532 0.016681 0.960447 H\n0.403550 0.785255 0.978735 H\n0.884846 0.361468 0.988616 H\n0.565432 0.444348 0.865669 H\n0.367930 0.324301 0.855816 H\n0.307869 0.264015 0.723384 H\n0.302719 0.021457 0.102933 H\n0.194016 0.168089 0.478714 H\n0.607970 0.082441 0.283395 H\n0.397620 0.143695 0.099262 H\n0.127436 0.904635 0.675014 H\n0.807869 0.235985 0.776616 H\n0.564016 0.668938 0.050855 H\n0.026650 0.967719 0.727980 H\n0.666137 0.229977 0.451176 H\n0.444478 0.180272 0.881508 H\n0.807452 0.404064 0.828649 H\n0.967757 0.739580 0.176254 H\n0.555522 0.819728 0.118492 H\n0.539334 0.223112 0.239552 H\n0.934568 0.944348 0.365669 H\n0.098532 0.483319 0.539553 H\n0.901468 0.516681 0.460447 H\n0.810201 0.372346 0.180470 H\n0.310201 0.127654 0.319530 H\n0.433196 0.843512 0.227183 H\n0.238674 0.240478 0.631855 H\n0.833863 0.729977 0.951176 H\n0.494184 0.821538 0.488355 H\n0.305984 0.668089 0.978714 H\n0.365410 0.867909 0.319355 H\n0.526650 0.532281 0.772020 H\n0.865410 0.632091 0.180645 H\n0.689799 0.872346 0.680470 H\n0.166137 0.270023 0.048824 H\n0.718054 0.779730 0.775777 H\n0.092337 0.122477 0.421161 H\n0.435984 0.331062 0.949145 H\n0.907663 0.877523 0.578839 H\n0.333863 0.770023 0.548824 H\n0.039334 0.276888 0.260448 H\n0.764091 0.113177 0.447601 H\n0.707568 0.417561 0.236921 H\n0.050815 0.634687 0.915515 H\n0.627436 0.595365 0.824986 H\n0.805984 0.831911 0.521286 H\n0.102380 0.643695 0.599262 H\n0.467757 0.760420 0.323746 H\n0.872564 0.095365 0.324986 H\n0.096450 0.285255 0.478735 H\n0.692548 0.904064 0.328649 H\n0.903550 0.714745 0.521265 H\n0.207568 0.082439 0.263079 H\n0.949185 0.365313 0.084485 H\n0.107970 0.417559 0.216605 H\n0.935984 0.168938 0.550855 H\n0.189799 0.627654 0.819530 H\n0.566804 0.156488 0.772817 H\n0.197281 0.521457 0.602933 H\n0.449185 0.134687 0.415515 H\n0.792432 0.917561 0.736921 H\n0.460666 0.776888 0.760448 H\n0.384846 0.138532 0.511384 H\n0.194594 0.380245 0.959969 H\n0.632070 0.675699 0.144184 H\n0.944478 0.319728 0.618492 H\n0.458873 0.948412 0.808809 H\n0.958873 0.551588 0.691191 H\n0.264091 0.386823 0.052399 H\n0.064016 0.831062 0.449145 H\n0.218054 0.720270 0.724223 H\n0.372564 0.404635 0.175014 H\n0.305406 0.880245 0.459969 H\n0.235909 0.886823 0.552399 H\n0.115154 0.638532 0.011384 H\n0.781946 0.279730 0.275777 H\n0.041127 0.448412 0.308809 H\n0.592337 0.377523 0.078839 H\n0.694594 0.119755 0.540031 H\n0.603912 0.740980 0.092013 C\n0.637565 0.287373 0.060235 C\n0.396088 0.259020 0.907987 C\n0.058601 0.690813 0.975720 C\n0.752793 0.327874 0.218217 C\n0.247207 0.672126 0.781783 C\n0.911344 0.998449 0.307211 C\n0.763736 0.312965 0.810086 C\n0.411344 0.501551 0.192789 C\n0.103912 0.759020 0.407987 C\n0.088656 0.001551 0.692789 C\n0.236264 0.687035 0.189914 C\n0.855484 0.430330 0.438593 C\n0.441399 0.190813 0.475720 C\n0.907580 0.710373 0.215163 C\n0.723704 0.185187 0.488294 C\n0.776296 0.685187 0.988294 C\n0.584080 0.131016 0.223796 C\n0.252793 0.172126 0.281783 C\n0.915920 0.631016 0.723796 C\n0.263736 0.187035 0.689914 C\n0.896088 0.240980 0.592013 C\n0.092420 0.289627 0.784837 C\n0.592420 0.210373 0.715163 C\n0.558601 0.809187 0.524280 C\n0.144516 0.569670 0.561407 C\n0.736264 0.812965 0.310086 C\n0.355484 0.069670 0.061407 C\n0.747207 0.827874 0.718217 C\n0.415920 0.868984 0.776204 C\n0.644516 0.930330 0.938593 C\n0.137565 0.212627 0.439765 C\n0.276296 0.814813 0.511706 C\n0.862435 0.787373 0.560235 C\n0.941399 0.309187 0.024280 C\n0.223704 0.314813 0.011706 C\n0.084080 0.368984 0.276204 C\n0.407580 0.789627 0.284837 C\n0.362435 0.712627 0.939765 C\n0.588656 0.498449 0.807211 C\n0.061231 0.004444 0.093264 Cl\n0.938769 0.995556 0.906736 Cl\n0.438769 0.504444 0.593264 Cl\n0.561231 0.495556 0.406736 Cl\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Ga",
"Si",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-Ga-H-Si",
"density": 1.1465351265053467,
"density_atomic": 0.08633954479337469,
"volume": 2131.1208026442982,
"volume_molar": 6.974950788091384,
"formula_full": "Ga4 Si16 H120 C40 Cl4",
"formula_reduced": "GaSi4H30C10Cl",
"formula_anonymous": "ABC4D10E30",
"energy": -925.3746562,
"energy_per_atom": -5.029210088043478,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -922.9186562,
"band_gap": 3.8218,
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"total_magnetization": 0.0003243,
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"updated_at": "2021-11-28T01:34:31.037000Z",
"spacegroup": 14
},
{
"id": "mp-1204347",
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},
{
"id": "mp-1196651",
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"structure_string": "Rb64 Mn40 O80\n1.0\n-0.010732 0.000004 12.353936\n10.877447 0.000000 -5.872852\n0.000007 28.377778 0.000010\nRb Mn O\n64 40 80\ndirect\n0.723260 0.377106 0.407074 Rb\n0.776741 0.622895 0.907074 Rb\n0.276740 0.622894 0.592926 Rb\n0.223259 0.377105 0.092926 Rb\n0.388463 0.231242 0.403022 Rb\n0.111537 0.768759 0.903022 Rb\n0.611537 0.768758 0.596978 Rb\n0.888463 0.231241 0.096978 Rb\n0.103381 0.771060 0.280421 Rb\n0.396621 0.228941 0.780421 Rb\n0.896619 0.228940 0.719579 Rb\n0.603379 0.771059 0.219579 Rb\n0.766448 0.588040 0.285356 Rb\n0.733552 0.411960 0.785355 Rb\n0.233551 0.411960 0.714644 Rb\n0.266448 0.588040 0.214645 Rb\n0.825131 0.155500 0.349062 Rb\n0.674869 0.844500 0.849063 Rb\n0.174869 0.844500 0.650938 Rb\n0.325131 0.155500 0.150937 Rb\n0.172839 0.340056 0.337902 Rb\n0.327161 0.659946 0.837901 Rb\n0.827161 0.659944 0.662098 Rb\n0.672839 0.340054 0.162099 Rb\n0.267064 0.113270 0.282287 Rb\n0.232936 0.886729 0.782287 Rb\n0.732936 0.886730 0.717713 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"formula_full": "Rb64 Mn40 O80",
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{
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}