HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=20",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=18",
"results": [
{
"id": "mp-1204113",
"created_at": "2022-09-04T14:47:05.656436Z",
"structure_string": "H96 C32 Se24 Br48 N8\n1.0\n12.987298 0.000000 -2.669208\n0.000000 17.446331 0.000000\n0.003467 0.000000 17.547837\nH C Se Br N\n96 32 24 48 8\ndirect\n0.417865 0.206230 0.551418 H\n0.582135 0.706230 0.948582 H\n0.582135 0.793770 0.448582 H\n0.417865 0.293770 0.051418 H\n0.524617 0.168624 0.514104 H\n0.475383 0.668624 0.985896 H\n0.475383 0.831376 0.485896 H\n0.524617 0.331376 0.014104 H\n0.493261 0.128864 0.600806 H\n0.506739 0.628864 0.899194 H\n0.506739 0.871136 0.399194 H\n0.493261 0.371136 0.100806 H\n0.487909 0.334884 0.554447 H\n0.512091 0.834884 0.945553 H\n0.512091 0.665116 0.445553 H\n0.487909 0.165116 0.054447 H\n0.616543 0.353372 0.606351 H\n0.383457 0.853372 0.893649 H\n0.383457 0.646628 0.393649 H\n0.616543 0.146628 0.106351 H\n0.595617 0.299661 0.517275 H\n0.404383 0.799661 0.982725 H\n0.404383 0.700339 0.482725 H\n0.595617 0.200339 0.017275 H\n0.446323 0.275036 0.672979 H\n0.553677 0.775036 0.827021 H\n0.553677 0.724964 0.327021 H\n0.446323 0.224964 0.172979 H\n0.530241 0.202195 0.723050 H\n0.469759 0.702195 0.776950 H\n0.469759 0.797805 0.276950 H\n0.530241 0.297805 0.223050 H\n0.574281 0.299357 0.721973 H\n0.425719 0.799357 0.778027 H\n0.425719 0.700643 0.278027 H\n0.574281 0.200643 0.221973 H\n0.721188 0.247538 0.673393 H\n0.278812 0.747538 0.826607 H\n0.278812 0.752462 0.326607 H\n0.721188 0.252462 0.173393 H\n0.669488 0.152013 0.667181 H\n0.330512 0.652013 0.832819 H\n0.330512 0.847987 0.332819 H\n0.669488 0.347987 0.167181 H\n0.700553 0.196369 0.582579 H\n0.299447 0.696369 0.917421 H\n0.299447 0.803631 0.417421 H\n0.700553 0.303631 0.082579 H\n0.181116 0.267582 0.417928 H\n0.818884 0.767582 0.082072 H\n0.818884 0.732418 0.582072 H\n0.181116 0.232418 0.917928 H\n0.123250 0.228032 0.493383 H\n0.876750 0.728032 0.006617 H\n0.876750 0.771968 0.506617 H\n0.123250 0.271968 0.993383 H\n0.219401 0.174627 0.457067 H\n0.780599 0.674627 0.042933 H\n0.780599 0.825373 0.542933 H\n0.219401 0.325373 0.957067 H\n0.148326 0.214346 0.291584 H\n0.851674 0.714346 0.208416 H\n0.851674 0.785654 0.708416 H\n0.148326 0.285654 0.791584 H\n0.173762 0.117090 0.322904 H\n0.826238 0.617090 0.177096 H\n0.826238 0.882910 0.677096 H\n0.173762 0.382910 0.822904 H\n0.051540 0.141923 0.263644 H\n0.948460 0.641923 0.236356 H\n0.948460 0.858077 0.736356 H\n0.051540 0.358077 0.763644 H\n0.008820 0.285399 0.337116 H\n0.991180 0.785399 0.162884 H\n0.991180 0.714601 0.662884 H\n0.008820 0.214601 0.837116 H\n0.923475 0.204587 0.317207 H\n0.076525 0.704587 0.182793 H\n0.076525 0.795413 0.682793 H\n0.923475 0.295413 0.817207 H\n0.952757 0.244918 0.413155 H\n0.047243 0.744918 0.086845 H\n0.047243 0.755082 0.586845 H\n0.952757 0.255082 0.913155 H\n0.972502 0.081822 0.372010 H\n0.027498 0.581822 0.127990 H\n0.027498 0.918178 0.627990 H\n0.972502 0.418178 0.872010 H\n0.102220 0.064226 0.422507 H\n0.897780 0.564226 0.077493 H\n0.897780 0.935774 0.577493 H\n0.102220 0.435774 0.922507 H\n0.015799 0.117852 0.469162 H\n0.984201 0.617852 0.030838 H\n0.984201 0.882148 0.530838 H\n0.015799 0.382148 0.969162 H\n0.494961 0.181430 0.566776 C\n0.505039 0.681430 0.933224 C\n0.505039 0.818570 0.433224 C\n0.494961 0.318570 0.066776 C\n0.566543 0.311958 0.570145 C\n0.433457 0.811958 0.929855 C\n0.433457 0.688042 0.429855 C\n0.566543 0.188042 0.070145 C\n0.526145 0.255053 0.688662 C\n0.473855 0.755053 0.811338 C\n0.473855 0.744947 0.311338 C\n0.526145 0.244947 0.188662 C\n0.671886 0.206136 0.636176 C\n0.328114 0.706136 0.863824 C\n0.328114 0.793864 0.363824 C\n0.671886 0.293864 0.136176 C\n0.155089 0.214994 0.441871 C\n0.844911 0.714994 0.058129 C\n0.844911 0.785006 0.558129 C\n0.155089 0.285006 0.941871 C\n0.114880 0.161615 0.309701 C\n0.885120 0.661615 0.190299 C\n0.885120 0.838385 0.690299 C\n0.114880 0.338385 0.809701 C\n0.982886 0.232307 0.360702 C\n0.017114 0.732307 0.139298 C\n0.017114 0.767693 0.639298 C\n0.982886 0.267693 0.860702 C\n0.038294 0.105124 0.413728 C\n0.961706 0.605124 0.086272 C\n0.961706 0.894876 0.586272 C\n0.038294 0.394876 0.913728 C\n0.967594 0.063539 0.086053 Se\n0.032406 0.563539 0.413947 Se\n0.032406 0.936461 0.913947 Se\n0.967594 0.436461 0.586053 Se\n0.117097 0.067684 0.040253 Se\n0.882903 0.567684 0.459747 Se\n0.882903 0.932316 0.959747 Se\n0.117097 0.432316 0.540253 Se\n0.684288 0.921726 0.179110 Se\n0.315712 0.421726 0.320890 Se\n0.315712 0.078274 0.820890 Se\n0.684288 0.578274 0.679110 Se\n0.719272 0.041547 0.370664 Se\n0.280728 0.541547 0.129336 Se\n0.280728 0.958453 0.629336 Se\n0.719272 0.458453 0.870664 Se\n0.955979 0.912124 0.294872 Se\n0.044021 0.412124 0.205128 Se\n0.044021 0.087876 0.705128 Se\n0.955979 0.587876 0.794872 Se\n0.527744 0.995087 0.253078 Se\n0.472256 0.495087 0.246922 Se\n0.472256 0.004913 0.746922 Se\n0.527744 0.504913 0.753078 Se\n0.853053 0.156424 0.009565 Br\n0.146947 0.656424 0.490435 Br\n0.146947 0.843576 0.990435 Br\n0.853053 0.343576 0.509565 Br\n0.217428 0.163883 0.121282 Br\n0.782572 0.663883 0.378718 Br\n0.782572 0.836117 0.878718 Br\n0.217428 0.336117 0.621282 Br\n0.647738 0.964104 0.045461 Br\n0.352262 0.464104 0.454539 Br\n0.352262 0.035896 0.954539 Br\n0.647738 0.535896 0.545461 Br\n0.613684 0.792658 0.153479 Br\n0.386316 0.292658 0.346521 Br\n0.386316 0.207342 0.846521 Br\n0.613684 0.707342 0.653479 Br\n0.796640 0.057316 0.228694 Br\n0.203360 0.557316 0.271306 Br\n0.203360 0.942684 0.771306 Br\n0.796640 0.442684 0.728694 Br\n0.767181 0.888309 0.343651 Br\n0.232819 0.388309 0.156349 Br\n0.232819 0.111691 0.656349 Br\n0.767181 0.611691 0.843651 Br\n0.672157 0.006510 0.493390 Br\n0.327843 0.506510 0.006610 Br\n0.327843 0.993490 0.506610 Br\n0.672157 0.493490 0.993390 Br\n0.696580 0.181100 0.387194 Br\n0.303420 0.681100 0.112806 Br\n0.303420 0.818900 0.612806 Br\n0.696580 0.318900 0.887194 Br\n0.040746 0.810096 0.373057 Br\n0.959254 0.310096 0.126943 Br\n0.959254 0.189904 0.626943 Br\n0.040746 0.689904 0.873057 Br\n0.099581 0.945993 0.231491 Br\n0.900419 0.445993 0.268509 Br\n0.900419 0.054007 0.768509 Br\n0.099581 0.554007 0.731491 Br\n0.417238 0.064528 0.328838 Br\n0.582762 0.564528 0.171162 Br\n0.582762 0.935472 0.671162 Br\n0.417238 0.435472 0.828838 Br\n0.385055 0.945458 0.154545 Br\n0.614945 0.445458 0.345455 Br\n0.614945 0.054542 0.845455 Br\n0.385055 0.554542 0.654545 Br\n0.564791 0.238718 0.615280 N\n0.435209 0.738718 0.884720 N\n0.435209 0.761282 0.384720 N\n0.564791 0.261282 0.115280 N\n0.072748 0.178441 0.381464 N\n0.927252 0.678441 0.118536 N\n0.927252 0.821559 0.618536 N\n0.072748 0.321559 0.881464 N\n",
"nsites": 208,
"nelements": 5,
"elements": [
"H",
"C",
"Se",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-Se",
"density": 2.640880063107955,
"density_atomic": 0.05231174350994057,
"volume": 3976.162636607107,
"volume_molar": 11.512024558798426,
"formula_full": "H96 C32 Se24 Br48 N8",
"formula_reduced": "H12C4Se3Br6N",
"formula_anonymous": "AB3C4D6E12",
"energy": -918.05178441,
"energy_per_atom": -4.4137105019711536,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -889.53178441,
"band_gap": 1.1772,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.531000Z",
"spacegroup": 14
},
{
"id": "mp-1196538",
"created_at": "2022-09-04T14:46:03.280416Z",
"structure_string": "U4 B24 H144 C24 N12\n1.0\n12.490215 0.000000 0.000000\n0.000000 11.027593 0.000000\n-1.498229 0.000000 14.862950\nU B H C N\n4 24 144 24 12\ndirect\n0.805668 0.052497 0.206564 U\n0.194332 0.552497 0.293436 U\n0.194332 0.947503 0.793436 U\n0.805668 0.447503 0.706564 U\n0.739029 0.841087 0.103685 B\n0.260971 0.341087 0.396315 B\n0.260971 0.158913 0.896315 B\n0.739029 0.658913 0.603685 B\n0.786288 0.026761 0.017229 B\n0.213712 0.526761 0.482771 B\n0.213712 0.973239 0.982771 B\n0.786288 0.473239 0.517229 B\n0.690758 0.011025 0.356432 B\n0.309242 0.511025 0.143568 B\n0.309242 0.988975 0.643568 B\n0.690758 0.488975 0.856432 B\n0.604628 0.155857 0.239857 B\n0.395372 0.655857 0.260143 B\n0.395372 0.844143 0.760143 B\n0.604628 0.344143 0.739857 B\n0.881664 0.268996 0.182989 B\n0.118336 0.768996 0.317011 B\n0.118336 0.731004 0.817011 B\n0.881664 0.231004 0.682989 B\n0.020105 0.451465 0.210084 B\n0.979895 0.951465 0.289916 B\n0.979895 0.548535 0.789916 B\n0.020105 0.048535 0.710084 B\n0.841730 0.853730 0.894812 H\n0.158270 0.353730 0.605188 H\n0.158270 0.146270 0.105188 H\n0.841730 0.646270 0.394812 H\n0.911234 0.825090 0.003162 H\n0.088766 0.325090 0.496838 H\n0.088766 0.174910 0.996838 H\n0.911234 0.674910 0.503162 H\n0.807879 0.722895 0.957214 H\n0.192121 0.222895 0.542786 H\n0.192121 0.277105 0.042786 H\n0.807879 0.777105 0.457214 H\n0.624588 0.784187 0.939085 H\n0.375412 0.284187 0.560915 H\n0.375412 0.215813 0.060915 H\n0.624588 0.715813 0.439085 H\n0.585275 0.931049 0.975633 H\n0.414725 0.431049 0.524367 H\n0.414725 0.068951 0.024367 H\n0.585275 0.568951 0.475633 H\n0.659070 0.917470 0.879703 H\n0.340930 0.417470 0.620297 H\n0.340930 0.082530 0.120297 H\n0.659070 0.582530 0.379703 H\n0.672959 0.906236 0.137790 H\n0.327041 0.406236 0.362210 H\n0.327041 0.093764 0.862210 H\n0.672959 0.593764 0.637790 H\n0.827711 0.850263 0.148143 H\n0.172289 0.350264 0.351857 H\n0.172289 0.149737 0.851857 H\n0.827711 0.649737 0.648143 H\n0.710052 0.736081 0.103917 H\n0.289948 0.236081 0.396083 H\n0.289948 0.263919 0.896083 H\n0.710052 0.763919 0.603917 H\n0.873453 0.029210 0.065634 H\n0.126547 0.529210 0.434366 H\n0.126547 0.970790 0.934366 H\n0.873453 0.470790 0.565634 H\n0.716918 0.080558 0.056621 H\n0.283082 0.580558 0.443379 H\n0.283082 0.919442 0.943379 H\n0.716918 0.419442 0.556621 H\n0.797753 0.076214 0.946244 H\n0.202247 0.576214 0.553756 H\n0.202247 0.923786 0.053756 H\n0.797753 0.423786 0.446244 H\n0.580191 0.146435 0.470591 H\n0.419809 0.646435 0.029409 H\n0.419809 0.853565 0.529409 H\n0.580191 0.353565 0.970591 H\n0.656934 0.246831 0.407967 H\n0.343066 0.746831 0.092033 H\n0.343066 0.753169 0.592033 H\n0.656934 0.253169 0.907967 H\n0.513097 0.246859 0.388823 H\n0.486903 0.746859 0.111177 H\n0.486903 0.753141 0.611177 H\n0.513097 0.253141 0.888823 H\n0.419193 0.085923 0.317147 H\n0.580807 0.585924 0.182853 H\n0.580807 0.914076 0.682853 H\n0.419193 0.414077 0.817147 H\n0.486625 0.956087 0.276613 H\n0.513375 0.456087 0.223387 H\n0.513375 0.043913 0.723387 H\n0.486625 0.543913 0.776613 H\n0.483066 0.977375 0.394645 H\n0.516934 0.477375 0.105355 H\n0.516934 0.022625 0.605355 H\n0.483066 0.522625 0.894645 H\n0.772451 0.076394 0.358017 H\n0.227549 0.576394 0.141983 H\n0.227549 0.923606 0.641983 H\n0.772451 0.423606 0.858017 H\n0.693496 0.934717 0.295249 H\n0.306504 0.434717 0.204751 H\n0.306504 0.065283 0.704751 H\n0.693496 0.565283 0.795249 H\n0.690261 0.960261 0.428426 H\n0.309739 0.460261 0.071574 H\n0.309739 0.039739 0.571574 H\n0.690261 0.539739 0.928426 H\n0.613713 0.073682 0.184004 H\n0.386287 0.573682 0.315996 H\n0.386287 0.926318 0.815996 H\n0.613713 0.426318 0.684004 H\n0.688800 0.215023 0.249547 H\n0.311200 0.715023 0.250453 H\n0.311200 0.784977 0.750453 H\n0.688800 0.284977 0.749547 H\n0.530327 0.221211 0.212765 H\n0.469673 0.721211 0.287235 H\n0.469673 0.778789 0.787235 H\n0.530327 0.278789 0.712765 H\n0.742482 0.452081 0.165822 H\n0.257518 0.952081 0.334178 H\n0.257518 0.547919 0.834178 H\n0.742482 0.047919 0.665822 H\n0.822282 0.475420 0.270707 H\n0.177718 0.975420 0.229293 H\n0.177718 0.524580 0.729293 H\n0.822282 0.024580 0.770707 H\n0.833324 0.578107 0.178960 H\n0.166676 0.078107 0.321040 H\n0.166676 0.421893 0.821040 H\n0.833324 0.921893 0.678960 H\n0.912817 0.519647 0.050717 H\n0.087183 0.019647 0.449283 H\n0.087183 0.480353 0.949283 H\n0.912817 0.980353 0.550717 H\n0.969410 0.371820 0.039573 H\n0.030590 0.871820 0.460427 H\n0.030590 0.628180 0.960427 H\n0.969410 0.128180 0.539573 H\n0.826604 0.390450 0.032816 H\n0.173396 0.890450 0.467184 H\n0.173396 0.609550 0.967184 H\n0.826604 0.109550 0.532816 H\n0.792119 0.246437 0.141775 H\n0.207881 0.746437 0.358225 H\n0.207881 0.753563 0.858225 H\n0.792119 0.253563 0.641775 H\n0.946228 0.196345 0.155831 H\n0.053772 0.696345 0.344169 H\n0.053772 0.803655 0.844169 H\n0.946228 0.303655 0.655831 H\n0.874111 0.246567 0.263679 H\n0.125889 0.746567 0.236321 H\n0.125889 0.753433 0.736321 H\n0.874111 0.253433 0.763679 H\n0.096733 0.388859 0.191571 H\n0.903267 0.888859 0.308429 H\n0.903267 0.611141 0.808429 H\n0.096733 0.111141 0.691571 H\n0.035963 0.556635 0.184362 H\n0.964037 0.056635 0.315638 H\n0.964037 0.443365 0.815638 H\n0.035963 0.943365 0.684362 H\n0.021312 0.455754 0.293269 H\n0.978688 0.955754 0.206731 H\n0.978688 0.544246 0.706731 H\n0.021312 0.044246 0.793269 H\n0.833223 0.818088 0.962456 C\n0.166777 0.318088 0.537544 C\n0.166777 0.181912 0.037544 C\n0.833223 0.681912 0.462456 C\n0.648477 0.879757 0.946189 C\n0.351523 0.379757 0.553811 C\n0.351523 0.120243 0.053811 C\n0.648477 0.620243 0.446189 C\n0.584622 0.189968 0.404824 C\n0.415378 0.689968 0.095176 C\n0.415378 0.810032 0.595176 C\n0.584622 0.310032 0.904824 C\n0.488020 0.024106 0.330238 C\n0.511980 0.524106 0.169762 C\n0.511980 0.975894 0.669762 C\n0.488020 0.475894 0.830238 C\n0.820846 0.483302 0.197511 C\n0.179154 0.983302 0.302489 C\n0.179154 0.516698 0.802489 C\n0.820846 0.016698 0.697511 C\n0.904029 0.422982 0.065358 C\n0.095971 0.922982 0.434642 C\n0.095971 0.577018 0.934642 C\n0.904029 0.077018 0.565358 C\n0.751209 0.889664 0.005233 N\n0.248791 0.389664 0.494767 N\n0.248791 0.110336 0.994767 N\n0.751209 0.610336 0.505233 N\n0.589349 0.095397 0.334181 N\n0.410651 0.595397 0.165819 N\n0.410651 0.904603 0.665819 N\n0.589349 0.404603 0.834181 N\n0.907833 0.405862 0.165004 N\n0.092167 0.905862 0.334996 N\n0.092167 0.594138 0.834996 N\n0.907833 0.094138 0.665004 N\n",
"nsites": 208,
"nelements": 5,
"elements": [
"U",
"B",
"H",
"C",
"N"
],
"chemical_system": "B-C-H-N-U",
"density": 1.470637588043428,
"density_atomic": 0.10160326753422962,
"volume": 2047.1782556592077,
"volume_molar": 5.927113277111065,
"formula_full": "U4 B24 H144 C24 N12",
"formula_reduced": "UB6H36(C2N)3",
"formula_anonymous": "AB3C6D6E36",
"energy": -1060.7211299500002,
"energy_per_atom": -5.099620817067309,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1056.38912995,
"band_gap": 0.6279000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.1847984,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.042000Z",
"spacegroup": 14
},
{
"id": "mp-1204663",
"created_at": "2022-09-04T14:39:40.546595Z",
"structure_string": "Hf8 H112 C32 N8 O8 F40\n1.0\n-0.000000 -9.842486 0.000000\n-10.043402 -0.000000 0.000000\n0.000000 0.000000 -20.026884\nHf H C N O F\n8 112 32 8 8 40\ndirect\n0.403812 0.961843 0.924625 Hf\n0.096188 0.461843 0.075375 Hf\n0.903812 0.038157 0.575375 Hf\n0.596188 0.538157 0.424625 Hf\n0.596188 0.038157 0.075375 Hf\n0.903812 0.538157 0.924625 Hf\n0.096188 0.961843 0.424625 Hf\n0.403812 0.461843 0.575375 Hf\n0.269577 0.737535 0.997911 H\n0.230423 0.237535 0.002089 H\n0.769577 0.262465 0.502089 H\n0.730423 0.762465 0.497911 H\n0.730423 0.262465 0.002089 H\n0.769577 0.762465 0.997911 H\n0.230423 0.737535 0.497911 H\n0.269577 0.237535 0.502089 H\n0.189427 0.760675 0.930870 H\n0.310573 0.260675 0.069130 H\n0.689427 0.239325 0.569130 H\n0.810573 0.739325 0.430870 H\n0.810573 0.239325 0.069130 H\n0.689427 0.739325 0.930870 H\n0.310573 0.760675 0.430870 H\n0.189427 0.260675 0.569130 H\n0.366934 0.585463 0.758227 H\n0.133066 0.085463 0.241773 H\n0.866934 0.414537 0.741773 H\n0.633066 0.914537 0.258227 H\n0.633066 0.414537 0.241773 H\n0.866934 0.914537 0.758227 H\n0.133066 0.585463 0.258227 H\n0.366934 0.085463 0.741773 H\n0.295603 0.627390 0.838811 H\n0.204397 0.127390 0.161189 H\n0.795603 0.372610 0.661189 H\n0.704397 0.872610 0.338811 H\n0.704397 0.372610 0.161189 H\n0.795603 0.872610 0.838811 H\n0.204397 0.627390 0.338811 H\n0.295603 0.127390 0.661189 H\n0.473663 0.648741 0.824050 H\n0.026337 0.148741 0.175950 H\n0.973663 0.351259 0.675950 H\n0.526337 0.851259 0.324050 H\n0.526337 0.351259 0.175950 H\n0.973663 0.851259 0.824050 H\n0.026337 0.648741 0.324050 H\n0.473663 0.148741 0.675950 H\n0.269473 0.366885 0.767340 H\n0.230527 0.866885 0.232660 H\n0.769473 0.633115 0.732660 H\n0.730527 0.133115 0.267340 H\n0.730527 0.633115 0.232660 H\n0.769473 0.133115 0.767340 H\n0.230527 0.366885 0.267340 H\n0.269473 0.866885 0.732660 H\n0.310109 0.263609 0.838445 H\n0.189891 0.763609 0.161555 H\n0.810109 0.736391 0.661555 H\n0.689891 0.236391 0.338445 H\n0.689891 0.736391 0.161555 H\n0.810109 0.236391 0.838445 H\n0.189891 0.263609 0.338445 H\n0.310109 0.763609 0.661555 H\n0.200251 0.405673 0.848360 H\n0.299749 0.905673 0.151640 H\n0.700251 0.594327 0.651640 H\n0.799749 0.094327 0.348360 H\n0.799749 0.594327 0.151640 H\n0.700251 0.094327 0.848360 H\n0.299749 0.405673 0.348360 H\n0.200251 0.905673 0.651640 H\n0.506311 0.396937 0.744816 H\n0.993689 0.896937 0.255184 H\n0.006311 0.603063 0.755184 H\n0.493689 0.103063 0.244816 H\n0.493689 0.603063 0.255184 H\n0.006311 0.103063 0.744816 H\n0.993689 0.396937 0.244816 H\n0.506311 0.896937 0.755184 H\n0.618457 0.454763 0.809954 H\n0.881543 0.954763 0.190046 H\n0.118457 0.545237 0.690046 H\n0.381543 0.045237 0.309954 H\n0.381543 0.545237 0.190046 H\n0.118457 0.045237 0.809954 H\n0.881543 0.454763 0.309954 H\n0.618457 0.954763 0.690046 H\n0.543648 0.290565 0.815124 H\n0.956352 0.790565 0.184876 H\n0.043648 0.709435 0.684876 H\n0.456352 0.209435 0.315124 H\n0.456352 0.709435 0.184876 H\n0.043648 0.209435 0.815124 H\n0.956352 0.290565 0.315124 H\n0.543648 0.790565 0.684876 H\n0.529353 0.508882 0.917857 H\n0.970647 0.008882 0.082143 H\n0.029353 0.491118 0.582143 H\n0.470647 0.991118 0.417857 H\n0.470647 0.491118 0.082143 H\n0.029353 0.991118 0.917857 H\n0.970647 0.508882 0.417857 H\n0.529353 0.008882 0.582143 H\n0.350737 0.488816 0.935132 H\n0.149263 0.988816 0.064868 H\n0.850737 0.511184 0.564868 H\n0.649263 0.011184 0.435132 H\n0.649263 0.511184 0.064868 H\n0.850737 0.011184 0.935132 H\n0.149263 0.488816 0.435132 H\n0.350737 0.988816 0.564868 H\n0.457682 0.345229 0.924183 H\n0.042318 0.845229 0.075817 H\n0.957682 0.654771 0.575817 H\n0.542318 0.154771 0.424183 H\n0.542318 0.654771 0.075817 H\n0.957682 0.154771 0.924183 H\n0.042318 0.345229 0.424183 H\n0.457682 0.845229 0.575817 H\n0.384229 0.588439 0.812259 C\n0.115771 0.088439 0.187741 C\n0.884229 0.411561 0.687741 C\n0.615771 0.911561 0.312259 C\n0.615771 0.411561 0.187741 C\n0.884229 0.911561 0.812259 C\n0.115771 0.588439 0.312259 C\n0.384229 0.088439 0.687741 C\n0.287587 0.364782 0.821337 C\n0.212413 0.864782 0.178663 C\n0.787587 0.635218 0.678663 C\n0.712413 0.135218 0.321337 C\n0.712413 0.635218 0.178663 C\n0.787587 0.135218 0.821337 C\n0.212413 0.364782 0.321337 C\n0.287587 0.864782 0.678663 C\n0.529507 0.393315 0.798268 C\n0.970493 0.893315 0.201732 C\n0.029507 0.606685 0.701732 C\n0.470493 0.106685 0.298268 C\n0.470493 0.606685 0.201732 C\n0.029507 0.106685 0.798268 C\n0.970493 0.393315 0.298268 C\n0.529507 0.893315 0.701732 C\n0.438948 0.448268 0.908763 C\n0.061052 0.948268 0.091237 C\n0.938948 0.551732 0.591237 C\n0.561052 0.051732 0.408763 C\n0.561052 0.551732 0.091237 C\n0.938948 0.051732 0.908763 C\n0.061052 0.448268 0.408763 C\n0.438948 0.948268 0.591237 C\n0.409963 0.448942 0.835318 N\n0.090037 0.948942 0.164682 N\n0.909963 0.551058 0.664682 N\n0.590037 0.051058 0.335318 N\n0.590037 0.551058 0.164682 N\n0.909963 0.051058 0.835318 N\n0.090037 0.448942 0.335318 N\n0.409963 0.948942 0.664682 N\n0.263637 0.797165 0.958563 O\n0.236363 0.297165 0.041437 O\n0.763637 0.202835 0.541437 O\n0.736363 0.702835 0.458563 O\n0.736363 0.202835 0.041437 O\n0.763637 0.702835 0.958563 O\n0.236363 0.797165 0.458563 O\n0.263637 0.297165 0.541437 O\n0.440550 0.914439 0.027703 F\n0.059450 0.414439 0.972297 F\n0.940550 0.085561 0.472297 F\n0.559450 0.585561 0.527703 F\n0.559450 0.085561 0.972297 F\n0.940550 0.585561 0.027703 F\n0.059450 0.914439 0.527703 F\n0.440550 0.414439 0.472297 F\n0.470884 0.086167 0.854056 F\n0.029116 0.586167 0.145944 F\n0.970884 0.913833 0.645944 F\n0.529116 0.413833 0.354056 F\n0.529116 0.913833 0.145944 F\n0.970884 0.413833 0.854056 F\n0.029116 0.086167 0.354056 F\n0.470884 0.586167 0.645944 F\n0.286174 0.907474 0.847424 F\n0.213826 0.407474 0.152576 F\n0.786174 0.092526 0.652576 F\n0.713826 0.592526 0.347424 F\n0.713826 0.092526 0.152576 F\n0.786174 0.592526 0.847424 F\n0.213826 0.907474 0.347424 F\n0.286174 0.407474 0.652576 F\n0.266201 0.095739 0.956192 F\n0.233799 0.595739 0.043808 F\n0.766201 0.904261 0.543808 F\n0.733799 0.404261 0.456192 F\n0.733799 0.904261 0.043808 F\n0.766201 0.404261 0.956192 F\n0.233799 0.095739 0.456192 F\n0.266201 0.595739 0.543808 F\n0.550845 0.828803 0.902893 F\n0.949155 0.328803 0.097107 F\n0.050845 0.171197 0.597107 F\n0.449155 0.671197 0.402893 F\n0.449155 0.171197 0.097107 F\n0.050845 0.671197 0.902893 F\n0.949155 0.828803 0.402893 F\n0.550845 0.328803 0.597107 F\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Hf",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-Hf-N-O",
"density": 2.4535573643275916,
"density_atomic": 0.10506650859606198,
"volume": 1979.698409886974,
"volume_molar": 5.731741580138237,
"formula_full": "Hf8 H112 C32 N8 O8 F40",
"formula_reduced": "HfH14C4NOF5",
"formula_anonymous": "ABCD4E5F14",
"energy": -1191.67354013,
"energy_per_atom": -5.729199712163462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1164.80954013,
"band_gap": 6.6662,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.812000Z",
"spacegroup": 61
},
{
"id": "mp-1204271",
"created_at": "2022-09-04T14:46:19.544207Z",
"structure_string": "Hf28 Tl72 Pb8 S100\n1.0\n17.714951 0.000000 -0.000000\n0.000000 17.714951 0.000000\n-0.000000 -0.000000 17.714951\nHf Tl Pb S\n28 72 8 100\ndirect\n0.149975 0.512075 0.159344 Hf\n0.850025 0.012075 0.340656 Hf\n0.350025 0.487925 0.659344 Hf\n0.649975 0.987925 0.840656 Hf\n0.159344 0.149975 0.512075 Hf\n0.340656 0.850025 0.012075 Hf\n0.659344 0.350025 0.487925 Hf\n0.840656 0.649975 0.987925 Hf\n0.512075 0.159344 0.149975 Hf\n0.012075 0.340656 0.850025 Hf\n0.487925 0.659344 0.350025 Hf\n0.987925 0.840656 0.649975 Hf\n0.850025 0.487925 0.840656 Hf\n0.149975 0.987925 0.659344 Hf\n0.649975 0.512075 0.340656 Hf\n0.350025 0.012075 0.159344 Hf\n0.840656 0.850025 0.487925 Hf\n0.659344 0.149975 0.987925 Hf\n0.340656 0.649975 0.512075 Hf\n0.159344 0.350025 0.012075 Hf\n0.487925 0.840656 0.850025 Hf\n0.987925 0.659344 0.149975 Hf\n0.512075 0.340656 0.649975 Hf\n0.012075 0.159344 0.350025 Hf\n-0.000000 0.000000 0.500000 Hf\n-0.000000 0.500000 -0.000000 Hf\n0.500000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Hf\n0.176275 0.815381 0.484953 Tl\n0.823725 0.315381 0.015047 Tl\n0.323725 0.184619 0.984953 Tl\n0.676275 0.684619 0.515047 Tl\n0.484953 0.176275 0.815381 Tl\n0.015047 0.823725 0.315381 Tl\n0.984953 0.323725 0.184619 Tl\n0.515047 0.676275 0.684619 Tl\n0.815381 0.484953 0.176275 Tl\n0.315381 0.015047 0.823725 Tl\n0.184619 0.984953 0.323725 Tl\n0.684619 0.515047 0.676275 Tl\n0.823725 0.184619 0.515047 Tl\n0.176275 0.684619 0.984953 Tl\n0.676275 0.815381 0.015047 Tl\n0.323725 0.315381 0.484953 Tl\n0.515047 0.823725 0.184619 Tl\n0.984953 0.176275 0.684619 Tl\n0.015047 0.676275 0.815381 Tl\n0.484953 0.323725 0.315381 Tl\n0.184619 0.515047 0.823725 Tl\n0.684619 0.984953 0.176275 Tl\n0.815381 0.015047 0.676275 Tl\n0.315381 0.484953 0.323725 Tl\n0.155480 0.667446 0.323673 Tl\n0.844520 0.167446 0.176327 Tl\n0.344520 0.332554 0.823673 Tl\n0.655480 0.832554 0.676327 Tl\n0.323673 0.155480 0.667446 Tl\n0.176327 0.844520 0.167446 Tl\n0.823673 0.344520 0.332554 Tl\n0.676327 0.655480 0.832554 Tl\n0.667446 0.323673 0.155480 Tl\n0.167446 0.176327 0.844520 Tl\n0.332554 0.823673 0.344520 Tl\n0.832554 0.676327 0.655480 Tl\n0.844520 0.332554 0.676327 Tl\n0.155480 0.832554 0.823673 Tl\n0.655480 0.667446 0.176327 Tl\n0.344520 0.167446 0.323673 Tl\n0.676327 0.844520 0.332554 Tl\n0.823673 0.155480 0.832554 Tl\n0.176327 0.655480 0.667446 Tl\n0.323673 0.344520 0.167446 Tl\n0.332554 0.676327 0.844520 Tl\n0.832554 0.823673 0.155480 Tl\n0.667446 0.176327 0.655480 Tl\n0.167446 0.323673 0.344520 Tl\n0.013721 0.666172 0.480791 Tl\n0.986279 0.166172 0.019209 Tl\n0.486279 0.333828 0.980791 Tl\n0.513721 0.833828 0.519209 Tl\n0.480791 0.013721 0.666172 Tl\n0.019209 0.986279 0.166172 Tl\n0.980791 0.486279 0.333828 Tl\n0.519209 0.513721 0.833828 Tl\n0.666172 0.480791 0.013721 Tl\n0.166172 0.019209 0.986279 Tl\n0.333828 0.980791 0.486279 Tl\n0.833828 0.519209 0.513721 Tl\n0.986279 0.333828 0.519209 Tl\n0.013721 0.833828 0.980791 Tl\n0.513721 0.666172 0.019209 Tl\n0.486279 0.166172 0.480791 Tl\n0.519209 0.986279 0.333828 Tl\n0.980791 0.013721 0.833828 Tl\n0.019209 0.513721 0.666172 Tl\n0.480791 0.486279 0.166172 Tl\n0.333828 0.519209 0.986279 Tl\n0.833828 0.980791 0.013721 Tl\n0.666172 0.019209 0.513721 Tl\n0.166172 0.480791 0.486279 Tl\n0.323364 0.676636 0.176636 Pb\n0.676636 0.176636 0.323364 Pb\n0.176636 0.323364 0.676636 Pb\n0.823364 0.823364 0.823364 Pb\n0.676636 0.323364 0.823364 Pb\n0.323364 0.823364 0.676636 Pb\n0.823364 0.676636 0.323364 Pb\n0.176636 0.176636 0.176636 Pb\n0.145966 0.509118 0.298400 S\n0.854034 0.009118 0.201600 S\n0.354034 0.490882 0.798400 S\n0.645966 0.990882 0.701600 S\n0.298400 0.145966 0.509118 S\n0.201600 0.854034 0.009118 S\n0.798400 0.354034 0.490882 S\n0.701600 0.645966 0.990882 S\n0.509118 0.298400 0.145966 S\n0.009118 0.201600 0.854034 S\n0.490882 0.798400 0.354034 S\n0.990882 0.701600 0.645966 S\n0.854034 0.490882 0.701600 S\n0.145966 0.990882 0.798400 S\n0.645966 0.509118 0.201600 S\n0.354034 0.009118 0.298400 S\n0.701600 0.854034 0.490882 S\n0.798400 0.145966 0.990882 S\n0.201600 0.645966 0.509118 S\n0.298400 0.354034 0.009118 S\n0.490882 0.701600 0.854034 S\n0.990882 0.798400 0.145966 S\n0.509118 0.201600 0.645966 S\n0.009118 0.298400 0.354034 S\n0.001756 0.509514 0.144253 S\n0.998244 0.009514 0.355747 S\n0.498244 0.490486 0.644253 S\n0.501756 0.990486 0.855747 S\n0.144253 0.001756 0.509514 S\n0.355747 0.998244 0.009514 S\n0.644253 0.498244 0.490486 S\n0.855747 0.501756 0.990486 S\n0.509514 0.144253 0.001756 S\n0.009514 0.355747 0.998244 S\n0.490486 0.644253 0.498244 S\n0.990486 0.855747 0.501756 S\n0.998244 0.490486 0.855747 S\n0.001756 0.990486 0.644253 S\n0.501756 0.509514 0.355747 S\n0.498244 0.009514 0.144253 S\n0.855747 0.998244 0.490486 S\n0.644253 0.001756 0.990486 S\n0.355747 0.501756 0.509514 S\n0.144253 0.498244 0.009514 S\n0.490486 0.855747 0.998244 S\n0.990486 0.644253 0.001756 S\n0.509514 0.355747 0.501756 S\n0.009514 0.144253 0.498244 S\n0.291266 0.525206 0.155963 S\n0.708734 0.025206 0.344037 S\n0.208734 0.474794 0.655963 S\n0.791266 0.974794 0.844037 S\n0.155963 0.291266 0.525206 S\n0.344037 0.708734 0.025206 S\n0.655963 0.208734 0.474794 S\n0.844037 0.791266 0.974794 S\n0.525206 0.155963 0.291266 S\n0.025206 0.344037 0.708734 S\n0.474794 0.655963 0.208734 S\n0.974794 0.844037 0.791266 S\n0.708734 0.474794 0.844037 S\n0.291266 0.974794 0.655963 S\n0.791266 0.525206 0.344037 S\n0.208734 0.025206 0.155963 S\n0.844037 0.708734 0.474794 S\n0.655963 0.291266 0.974794 S\n0.344037 0.791266 0.525206 S\n0.155963 0.208734 0.025206 S\n0.474794 0.844037 0.708734 S\n0.974794 0.655963 0.291266 S\n0.525206 0.344037 0.791266 S\n0.025206 0.155963 0.208734 S\n0.344794 0.648630 0.365088 S\n0.655206 0.148630 0.134912 S\n0.155206 0.351370 0.865088 S\n0.844794 0.851370 0.634912 S\n0.365088 0.344794 0.648630 S\n0.134912 0.655206 0.148630 S\n0.865088 0.155206 0.351370 S\n0.634912 0.844794 0.851370 S\n0.648630 0.365088 0.344794 S\n0.148630 0.134912 0.655206 S\n0.351370 0.865088 0.155206 S\n0.851370 0.634912 0.844794 S\n0.655206 0.351370 0.634912 S\n0.344794 0.851370 0.865088 S\n0.844794 0.648630 0.134912 S\n0.155206 0.148630 0.365088 S\n0.634912 0.655206 0.351370 S\n0.865088 0.344794 0.851370 S\n0.134912 0.844794 0.648630 S\n0.365088 0.155206 0.148630 S\n0.351370 0.634912 0.655206 S\n0.851370 0.865088 0.344794 S\n0.648630 0.134912 0.844794 S\n0.148630 0.365088 0.155206 S\n0.500000 0.500000 -0.000000 S\n0.500000 -0.000000 0.500000 S\n-0.000000 0.500000 0.500000 S\n-0.000000 0.000000 -0.000000 S\n",
"nsites": 208,
"nelements": 4,
"elements": [
"Hf",
"Tl",
"Pb",
"S"
],
"chemical_system": "Hf-Pb-S-Tl",
"density": 7.3411733606896785,
"density_atomic": 0.037414803506768686,
"volume": 5559.296869282525,
"volume_molar": 16.095609746849366,
"formula_full": "Hf28 Tl72 Pb8 S100",
"formula_reduced": "Hf7Tl18Pb2S25",
"formula_anonymous": "A2B7C18D25",
"energy": -1127.67504012,
"energy_per_atom": -5.421514615961538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1077.37504012,
"band_gap": 1.4819,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003985,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.123000Z",
"spacegroup": 205
},
{
"id": "mp-1202441",
"created_at": "2022-09-04T14:43:07.328578Z",
"structure_string": "Cr4 Ni4 H128 N26 Cl22 O24\n1.0\n-10.347155 -10.347155 0.000000\n-10.347155 -0.000000 -10.347155\n0.000000 -10.347155 -10.347155\nCr Ni H N Cl O\n4 4 128 26 22 24\ndirect\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n-0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 -0.000000 Ni\n-0.000000 0.500000 -0.000000 Ni\n-0.000000 0.000000 -0.000000 Ni\n0.170019 0.340198 0.569828 H\n0.569828 0.419954 0.170019 H\n0.419954 0.569828 0.340198 H\n0.340198 0.170019 0.419954 H\n0.340198 0.569828 0.170019 H\n0.419954 0.170019 0.569828 H\n0.569828 0.340198 0.419954 H\n0.170019 0.419954 0.340198 H\n0.569828 0.170019 0.340198 H\n0.170019 0.569828 0.419954 H\n0.340198 0.419954 0.569828 H\n0.419954 0.340198 0.170019 H\n0.829981 0.659802 0.430172 H\n0.430172 0.580046 0.829981 H\n0.580046 0.430172 0.659802 H\n0.659802 0.829981 0.580046 H\n0.659802 0.430172 0.829981 H\n0.580046 0.829981 0.430172 H\n0.430172 0.659802 0.580046 H\n0.829981 0.580046 0.659802 H\n0.430172 0.829981 0.659802 H\n0.829981 0.430172 0.580046 H\n0.659802 0.580046 0.430172 H\n0.580046 0.659802 0.829981 H\n0.127207 0.447129 0.610964 H\n0.610964 0.314699 0.127207 H\n0.314699 0.610964 0.447129 H\n0.447129 0.127207 0.314699 H\n0.447129 0.610964 0.127207 H\n0.314699 0.127207 0.610964 H\n0.610964 0.447129 0.314699 H\n0.127207 0.314699 0.447129 H\n0.610964 0.127207 0.447129 H\n0.127207 0.610964 0.314699 H\n0.447129 0.314699 0.610964 H\n0.314699 0.447129 0.127207 H\n0.872793 0.552871 0.389036 H\n0.389036 0.685301 0.872793 H\n0.685301 0.389036 0.552871 H\n0.552871 0.872793 0.685301 H\n0.552871 0.389036 0.872793 H\n0.685301 0.872793 0.389036 H\n0.389036 0.552871 0.685301 H\n0.872793 0.685301 0.552871 H\n0.389036 0.872793 0.552871 H\n0.872793 0.389036 0.685301 H\n0.552871 0.685301 0.389036 H\n0.685301 0.552871 0.872793 H\n0.059146 0.356442 0.681765 H\n0.681765 0.402647 0.059146 H\n0.402647 0.681765 0.356442 H\n0.356442 0.059146 0.402647 H\n0.356442 0.681765 0.059146 H\n0.402647 0.059146 0.681765 H\n0.681765 0.356442 0.402647 H\n0.059146 0.402647 0.356442 H\n0.681765 0.059146 0.356442 H\n0.059146 0.681765 0.402647 H\n0.356442 0.402647 0.681765 H\n0.402647 0.356442 0.059146 H\n0.940854 0.643558 0.318235 H\n0.318235 0.597353 0.940854 H\n0.597353 0.318235 0.643558 H\n0.643558 0.940854 0.597353 H\n0.643558 0.318235 0.940854 H\n0.597353 0.940854 0.318235 H\n0.318235 0.643558 0.597353 H\n0.940854 0.597353 0.643558 H\n0.318235 0.940854 0.643558 H\n0.940854 0.318235 0.597353 H\n0.643558 0.597353 0.318235 H\n0.597353 0.643558 0.940854 H\n0.410081 0.956775 0.907846 H\n0.907846 0.225298 0.410081 H\n0.225298 0.907846 0.956775 H\n0.956775 0.410081 0.225298 H\n0.956775 0.907846 0.410081 H\n0.225298 0.410081 0.907846 H\n0.907846 0.956775 0.225298 H\n0.410081 0.225298 0.956775 H\n0.907846 0.410081 0.956775 H\n0.410081 0.907846 0.225298 H\n0.956775 0.225298 0.907846 H\n0.225298 0.956775 0.410081 H\n0.589919 0.043225 0.092154 H\n0.092154 0.774702 0.589919 H\n0.774702 0.092154 0.043225 H\n0.043225 0.589919 0.774702 H\n0.043225 0.092154 0.589919 H\n0.774702 0.589919 0.092154 H\n0.092154 0.043225 0.774702 H\n0.589919 0.774702 0.043225 H\n0.092154 0.589919 0.043225 H\n0.589919 0.092154 0.774702 H\n0.043225 0.774702 0.092154 H\n0.774702 0.043225 0.589919 H\n0.347219 0.086878 0.892948 H\n0.892948 0.172955 0.347219 H\n0.172955 0.892948 0.086878 H\n0.086878 0.347219 0.172955 H\n0.086878 0.892948 0.347219 H\n0.172955 0.347219 0.892948 H\n0.892948 0.086878 0.172955 H\n0.347219 0.172955 0.086878 H\n0.892948 0.347219 0.086878 H\n0.347219 0.892948 0.172955 H\n0.086878 0.172955 0.892948 H\n0.172955 0.086878 0.347219 H\n0.652781 0.913122 0.107052 H\n0.107052 0.827045 0.652781 H\n0.827045 0.107052 0.913122 H\n0.913122 0.652781 0.827045 H\n0.913122 0.107052 0.652781 H\n0.827045 0.652781 0.107052 H\n0.107052 0.913122 0.827045 H\n0.652781 0.827045 0.913122 H\n0.107052 0.652781 0.913122 H\n0.652781 0.107052 0.827045 H\n0.913122 0.827045 0.107052 H\n0.827045 0.913122 0.652781 H\n0.153945 0.153945 0.038166 H\n0.038166 0.153945 0.153945 H\n0.153945 0.038166 0.153945 H\n0.153945 0.153945 0.153945 H\n0.846055 0.846055 0.961834 H\n0.961834 0.846055 0.846055 H\n0.846055 0.961834 0.846055 H\n0.846055 0.846055 0.846055 H\n0.100807 0.398870 0.602611 N\n0.602611 0.397712 0.100807 N\n0.397712 0.602611 0.398870 N\n0.398870 0.100807 0.397712 N\n0.398870 0.602611 0.100807 N\n0.397712 0.100807 0.602611 N\n0.602611 0.398870 0.397712 N\n0.100807 0.397712 0.398870 N\n0.602611 0.100807 0.398870 N\n0.100807 0.602611 0.397712 N\n0.398870 0.397712 0.602611 N\n0.397712 0.398870 0.100807 N\n0.899193 0.601130 0.397389 N\n0.397389 0.602288 0.899193 N\n0.602288 0.397389 0.601130 N\n0.601130 0.899193 0.602288 N\n0.601130 0.397389 0.899193 N\n0.602288 0.899193 0.397389 N\n0.397389 0.601130 0.602288 N\n0.899193 0.602288 0.601130 N\n0.397389 0.899193 0.601130 N\n0.899193 0.397389 0.602288 N\n0.601130 0.602288 0.397389 N\n0.602288 0.601130 0.899193 N\n0.125000 0.125000 0.125000 N\n0.875000 0.875000 0.875000 N\n0.224267 0.224267 0.827199 Cl\n0.827199 0.224267 0.224267 Cl\n0.224267 0.827199 0.224267 Cl\n0.224267 0.224267 0.224267 Cl\n0.775733 0.775733 0.172801 Cl\n0.172801 0.775733 0.775733 Cl\n0.775733 0.172801 0.775733 Cl\n0.775733 0.775733 0.775733 Cl\n0.850545 0.399455 0.850545 Cl\n0.399455 0.850545 0.399455 Cl\n0.399455 0.850545 0.850545 Cl\n0.850545 0.399455 0.399455 Cl\n0.850545 0.850545 0.399455 Cl\n0.399455 0.399455 0.850545 Cl\n0.149455 0.600545 0.149455 Cl\n0.600545 0.149455 0.600545 Cl\n0.600545 0.149455 0.149455 Cl\n0.149455 0.600545 0.600545 Cl\n0.149455 0.149455 0.600545 Cl\n0.600545 0.600545 0.149455 Cl\n0.625000 0.625000 0.625000 Cl\n0.375000 0.375000 0.375000 Cl\n0.398731 0.016674 0.929054 O\n0.929054 0.155541 0.398731 O\n0.155541 0.929054 0.016674 O\n0.016674 0.398731 0.155541 O\n0.016674 0.929054 0.398731 O\n0.155541 0.398731 0.929054 O\n0.929054 0.016674 0.155541 O\n0.398731 0.155541 0.016674 O\n0.929054 0.398731 0.016674 O\n0.398731 0.929054 0.155541 O\n0.016674 0.155541 0.929054 O\n0.155541 0.016674 0.398731 O\n0.601269 0.983326 0.070946 O\n0.070946 0.844459 0.601269 O\n0.844459 0.070946 0.983326 O\n0.983326 0.601269 0.844459 O\n0.983326 0.070946 0.601269 O\n0.844459 0.601269 0.070946 O\n0.070946 0.983326 0.844459 O\n0.601269 0.844459 0.983326 O\n0.070946 0.601269 0.983326 O\n0.601269 0.070946 0.844459 O\n0.983326 0.844459 0.070946 O\n0.844459 0.983326 0.601269 O\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cr",
"Ni",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-H-N-Ni-O",
"density": 1.5738193318445821,
"density_atomic": 0.09387943663216358,
"volume": 2215.607671517898,
"volume_molar": 6.4147602244310695,
"formula_full": "Cr4 Ni4 H128 N26 Cl22 O24",
"formula_reduced": "Cr2Ni2H64N13Cl11O12",
"formula_anonymous": "A2B2C11D12E13F64",
"energy": -1062.50436038,
"energy_per_atom": -5.108194040288462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1004.9623603799998,
"band_gap": 3.7261,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9999988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.197000Z",
"spacegroup": 203
},
{
"id": "mp-1196799",
"created_at": "2022-09-04T14:41:36.205129Z",
"structure_string": "H96 Rh8 N32 Cl12 O60\n1.0\n12.432742 0.000000 0.000000\n0.000000 10.896708 0.000000\n-7.987015 0.000000 15.566406\nH Rh N Cl O\n96 8 32 12 60\ndirect\n0.049937 0.650049 0.570059 H\n0.049937 0.849951 0.070059 H\n0.950063 0.349951 0.429941 H\n0.950063 0.150049 0.929941 H\n0.098401 0.772358 0.633829 H\n0.098401 0.727642 0.133829 H\n0.901599 0.227642 0.366171 H\n0.901599 0.272358 0.866171 H\n0.952968 0.740495 0.581130 H\n0.952968 0.759505 0.081130 H\n0.047032 0.259505 0.418870 H\n0.047032 0.240495 0.918870 H\n0.026256 0.438774 0.596651 H\n0.026256 0.061226 0.096651 H\n0.973744 0.561226 0.403349 H\n0.973744 0.938774 0.903349 H\n0.998351 0.366403 0.669691 H\n0.998351 0.133597 0.169691 H\n0.001649 0.633597 0.330309 H\n0.001649 0.866403 0.830309 H\n0.139044 0.389022 0.686226 H\n0.139044 0.110978 0.186226 H\n0.860956 0.610978 0.313774 H\n0.860956 0.889022 0.813774 H\n0.823218 0.615411 0.624795 H\n0.823218 0.884589 0.124795 H\n0.176782 0.384589 0.375205 H\n0.176782 0.115411 0.875205 H\n0.857197 0.644068 0.725863 H\n0.857197 0.855932 0.225863 H\n0.142803 0.355932 0.274137 H\n0.142803 0.144068 0.774137 H\n0.853458 0.500210 0.693251 H\n0.853458 0.999790 0.193251 H\n0.146542 0.499790 0.306749 H\n0.146542 0.000210 0.806749 H\n0.177418 0.470959 0.869545 H\n0.177418 0.029041 0.369545 H\n0.822582 0.529041 0.130455 H\n0.822582 0.970959 0.630455 H\n0.042901 0.412449 0.808861 H\n0.042901 0.087551 0.308861 H\n0.957099 0.587551 0.191139 H\n0.957099 0.912449 0.691139 H\n0.053318 0.535614 0.867570 H\n0.053318 0.964386 0.367570 H\n0.946682 0.464386 0.132430 H\n0.946682 0.035614 0.632430 H\n0.369936 0.748737 0.982764 H\n0.369936 0.751263 0.482764 H\n0.630064 0.251263 0.017236 H\n0.630064 0.248737 0.517236 H\n0.343437 0.608082 0.942792 H\n0.343437 0.891918 0.442792 H\n0.656563 0.391918 0.057208 H\n0.656563 0.108082 0.557208 H\n0.228437 0.707135 0.917281 H\n0.228437 0.792865 0.417281 H\n0.771563 0.292865 0.082719 H\n0.771563 0.207135 0.582719 H\n0.533270 0.635033 0.927859 H\n0.533270 0.864967 0.427859 H\n0.466730 0.364967 0.072141 H\n0.466730 0.135033 0.572141 H\n0.566166 0.726472 0.867363 H\n0.566166 0.773528 0.367363 H\n0.433834 0.273528 0.132637 H\n0.433834 0.226472 0.632637 H\n0.500422 0.593654 0.829170 H\n0.500422 0.906346 0.329170 H\n0.499578 0.406346 0.170830 H\n0.499578 0.093654 0.670830 H\n0.506202 0.917749 0.910440 H\n0.506202 0.582251 0.410440 H\n0.493798 0.082251 0.089560 H\n0.493798 0.417749 0.589560 H\n0.384863 0.945382 0.923074 H\n0.384863 0.554618 0.423074 H\n0.615137 0.054618 0.076926 H\n0.615137 0.445382 0.576926 H\n0.389820 0.989609 0.835242 H\n0.389820 0.510391 0.335242 H\n0.610180 0.010391 0.164758 H\n0.610180 0.489609 0.664758 H\n0.437822 0.791998 0.720215 H\n0.437822 0.708002 0.220215 H\n0.562178 0.208002 0.279785 H\n0.562178 0.291998 0.779785 H\n0.330780 0.894666 0.694965 H\n0.330780 0.605334 0.194965 H\n0.669220 0.105334 0.305035 H\n0.669220 0.394666 0.805035 H\n0.299114 0.752866 0.656836 H\n0.299114 0.747134 0.156836 H\n0.700886 0.247134 0.343164 H\n0.700886 0.252866 0.843164 H\n0.066354 0.599661 0.723861 Rh\n0.066354 0.900339 0.223861 Rh\n0.933646 0.400339 0.276139 Rh\n0.933646 0.099661 0.776139 Rh\n0.328155 0.750785 0.818147 Rh\n0.328155 0.749215 0.318147 Rh\n0.671845 0.249215 0.181853 Rh\n0.671845 0.250785 0.681853 Rh\n0.036983 0.701551 0.614160 N\n0.036983 0.798449 0.114160 N\n0.963017 0.298449 0.385840 N\n0.963017 0.201551 0.885840 N\n0.054967 0.429088 0.661218 N\n0.054967 0.070912 0.161218 N\n0.945033 0.570912 0.338782 N\n0.945033 0.929088 0.838782 N\n0.878247 0.589252 0.686888 N\n0.878247 0.910748 0.186888 N\n0.121753 0.410748 0.313112 N\n0.121753 0.089252 0.813112 N\n0.088694 0.493847 0.831261 N\n0.088694 0.006153 0.331261 N\n0.911306 0.506153 0.168739 N\n0.911306 0.993847 0.668739 N\n0.316899 0.698110 0.929022 N\n0.316899 0.801890 0.429022 N\n0.683101 0.301890 0.070978 N\n0.683101 0.198110 0.570978 N\n0.501177 0.667081 0.865960 N\n0.501177 0.832919 0.365960 N\n0.498823 0.332919 0.134040 N\n0.498823 0.167081 0.634040 N\n0.413361 0.919099 0.878779 N\n0.413361 0.580901 0.378779 N\n0.586639 0.080901 0.121221 N\n0.586639 0.419099 0.621221 N\n0.350787 0.803588 0.710668 N\n0.350787 0.696412 0.210668 N\n0.649213 0.196412 0.289332 N\n0.649213 0.303588 0.789332 N\n0.265080 0.510338 0.554629 Cl\n0.265080 0.989662 0.054629 Cl\n0.734920 0.489662 0.445371 Cl\n0.734920 0.010338 0.945371 Cl\n0.818276 0.581609 0.896895 Cl\n0.818276 0.918391 0.396895 Cl\n0.181724 0.418391 0.103105 Cl\n0.181724 0.081609 0.603105 Cl\n0.391104 0.328747 0.878545 Cl\n0.391104 0.171253 0.378545 Cl\n0.608896 0.671253 0.121455 Cl\n0.608896 0.828747 0.621455 Cl\n0.080650 0.760617 0.785476 O\n0.080650 0.739383 0.285476 O\n0.919350 0.239383 0.214524 O\n0.919350 0.260617 0.714524 O\n0.167030 0.837077 0.772573 O\n0.167030 0.662923 0.272573 O\n0.832970 0.162923 0.227427 O\n0.832970 0.337077 0.727427 O\n0.239815 0.605701 0.756967 O\n0.239815 0.894299 0.256967 O\n0.760185 0.394299 0.243033 O\n0.760185 0.105701 0.743033 O\n0.143539 0.460743 0.525887 O\n0.143539 0.039257 0.025887 O\n0.856461 0.539257 0.474113 O\n0.856461 0.960743 0.974113 O\n0.313252 0.465536 0.496628 O\n0.313252 0.034464 0.996628 O\n0.686748 0.534464 0.503372 O\n0.686748 0.965536 0.003372 O\n0.344610 0.470999 0.641284 O\n0.344610 0.029001 0.141284 O\n0.655390 0.529001 0.358716 O\n0.655390 0.970999 0.858716 O\n0.257013 0.644487 0.549378 O\n0.257013 0.855513 0.049378 O\n0.742987 0.355513 0.450622 O\n0.742987 0.144487 0.950622 O\n0.903684 0.645091 0.874447 O\n0.903684 0.854909 0.374447 O\n0.096316 0.354909 0.125553 O\n0.096316 0.145091 0.625553 O\n0.700349 0.572411 0.819475 O\n0.700349 0.927589 0.319475 O\n0.299651 0.427589 0.180525 O\n0.299651 0.072411 0.680525 O\n0.802983 0.650500 0.962741 O\n0.802983 0.849500 0.462741 O\n0.197017 0.349500 0.037259 O\n0.197017 0.150500 0.537259 O\n0.861807 0.458102 0.927666 O\n0.861807 0.041898 0.427666 O\n0.138193 0.541898 0.072334 O\n0.138193 0.958102 0.572334 O\n0.445658 0.212549 0.919665 O\n0.445658 0.287451 0.419665 O\n0.554342 0.787451 0.080335 O\n0.554342 0.712549 0.580335 O\n0.462331 0.382973 0.840503 O\n0.462331 0.117027 0.340503 O\n0.537669 0.617027 0.159497 O\n0.537669 0.882973 0.659497 O\n0.732525 0.691746 0.186581 O\n0.732525 0.808254 0.686581 O\n0.267475 0.308254 0.813419 O\n0.267475 0.191746 0.313419 O\n0.610433 0.586969 0.055825 O\n0.610433 0.913031 0.555825 O\n0.389567 0.413031 0.944175 O\n0.389567 0.086969 0.444175 O\n",
"nsites": 208,
"nelements": 5,
"elements": [
"H",
"Rh",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O-Rh",
"density": 2.1682163632738534,
"density_atomic": 0.09863084341185122,
"volume": 2108.8737843542285,
"volume_molar": 6.105737872334158,
"formula_full": "H96 Rh8 N32 Cl12 O60",
"formula_reduced": "H24Rh2N8(ClO5)3",
"formula_anonymous": "A2B3C8D15E24",
"energy": -1064.48276046,
"energy_per_atom": -5.117705579134616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1043.27076046,
"band_gap": 0.3137,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2037281,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.604000Z",
"spacegroup": 14
},
{
"id": "mp-1200316",
"created_at": "2022-09-04T14:40:28.120842Z",
"structure_string": "Sn4 Hg1 B44 H124 C24 N8 Cl2\n1.0\n-7.898025 -7.898025 10.755277\n-7.898025 7.898025 -10.755277\n7.898025 -7.898025 -10.755277\nSn Hg B H C N Cl\n4 1 44 124 24 8 2\ndirect\n0.768362 0.947378 0.947378 Sn\n0.231638 0.179017 0.179017 Sn\n-0.000000 0.052622 0.820983 Sn\n-0.000000 0.820983 0.052622 Sn\n-0.000000 -0.000000 -0.000000 Hg\n0.669415 0.943010 0.026494 B\n0.330585 0.357079 0.273595 B\n0.083484 0.056990 0.726405 B\n0.916516 0.642921 0.973506 B\n0.916516 0.973506 0.642921 B\n0.083484 0.726405 0.056990 B\n0.669415 0.026494 0.943010 B\n0.330585 0.273595 0.357079 B\n0.605981 0.810089 0.945072 B\n0.394019 0.339091 0.204108 B\n0.134984 0.189911 0.795892 B\n0.865016 0.660909 0.054928 B\n0.865016 0.054928 0.660909 B\n0.134984 0.795892 0.189911 B\n0.605981 0.945072 0.810089 B\n0.394019 0.204108 0.339091 B\n0.566927 0.811402 0.811402 B\n0.433073 0.244475 0.244475 B\n0.000000 0.188598 0.755525 B\n0.000000 0.755525 0.188598 B\n0.457495 0.759769 0.839527 B\n0.542505 0.382032 0.302274 B\n0.079758 0.240231 0.697726 B\n0.920242 0.617968 0.160473 B\n0.920242 0.160473 0.617968 B\n0.079758 0.697726 0.240231 B\n0.457495 0.839527 0.759769 B\n0.542505 0.302274 0.382032 B\n0.518171 0.837641 0.966566 B\n0.481829 0.448395 0.319469 B\n0.128925 0.162359 0.680531 B\n0.871075 0.551605 0.033434 B\n0.871075 0.033434 0.551605 B\n0.128925 0.680531 0.162359 B\n0.518171 0.966566 0.837641 B\n0.481829 0.319469 0.448395 B\n0.555796 0.965368 0.965368 B\n0.444204 0.409572 0.409572 B\n-0.000000 0.034632 0.590428 B\n-0.000000 0.590428 0.034632 B\n0.425058 0.852949 0.852949 B\n0.574942 0.427891 0.427891 B\n-0.000000 0.147051 0.572109 B\n0.000000 0.572109 0.147051 B\n0.544652 0.269191 0.917630 H\n0.455348 0.372979 0.724540 H\n0.648439 0.730809 0.275460 H\n0.351561 0.627021 0.082370 H\n0.351561 0.082370 0.627021 H\n0.648439 0.275460 0.730809 H\n0.544652 0.917630 0.269191 H\n0.455348 0.724540 0.372979 H\n0.435656 0.160196 0.025700 H\n0.564344 0.590044 0.724540 H\n0.865504 0.839804 0.275460 H\n0.134496 0.409956 0.974300 H\n0.134496 0.974300 0.409956 H\n0.865504 0.275460 0.839804 H\n0.435656 0.025700 0.160196 H\n0.564344 0.724540 0.590044 H\n0.735746 0.978017 0.120699 H\n0.264254 0.384954 0.242271 H\n0.142683 0.021983 0.757729 H\n0.857317 0.615046 0.879301 H\n0.857317 0.879301 0.615046 H\n0.142683 0.757729 0.021983 H\n0.735746 0.120699 0.978017 H\n0.264254 0.242271 0.384954 H\n0.627020 0.749852 0.981168 H\n0.372980 0.354148 0.122832 H\n0.231316 0.250148 0.877168 H\n0.768684 0.645852 0.018832 H\n0.768684 0.018832 0.645852 H\n0.231316 0.877168 0.250148 H\n0.627020 0.981168 0.749852 H\n0.372980 0.122832 0.354148 H\n0.559701 0.751820 0.751820 H\n0.440299 0.192119 0.192119 H\n-0.000000 0.248180 0.807881 H\n0.000000 0.807881 0.248180 H\n0.380577 0.666970 0.802982 H\n0.619423 0.422404 0.286393 H\n0.136012 0.333030 0.713607 H\n0.863988 0.577596 0.197018 H\n0.863988 0.197018 0.577596 H\n0.136012 0.713607 0.333030 H\n0.380577 0.802982 0.666970 H\n0.619423 0.286393 0.422404 H\n0.484697 0.800178 0.020106 H\n0.515303 0.535408 0.315481 H\n0.219928 0.199822 0.684519 H\n0.780072 0.464592 0.979894 H\n0.780072 0.979894 0.464592 H\n0.219928 0.684519 0.199822 H\n0.484697 0.020106 0.800178 H\n0.515303 0.315481 0.535408 H\n0.548336 0.017543 0.017543 H\n0.451664 0.469207 0.469207 H\n-0.000000 0.982457 0.530793 H\n0.000000 0.530793 0.982457 H\n0.326601 0.826325 0.826325 H\n0.673399 0.499724 0.499724 H\n0.000000 0.173675 0.500276 H\n0.000000 0.500276 0.173675 H\n0.359024 0.162971 0.895939 H\n0.640976 0.536915 0.803947 H\n0.732968 0.837029 0.196053 H\n0.267032 0.463085 0.104061 H\n0.267032 0.104061 0.463085 H\n0.732968 0.196053 0.837029 H\n0.359024 0.895939 0.162971 H\n0.640976 0.803947 0.536915 H\n0.438733 0.101555 0.925186 H\n0.561267 0.486453 0.662822 H\n0.823631 0.898445 0.337178 H\n0.176369 0.513547 0.074814 H\n0.176369 0.074814 0.513547 H\n0.823631 0.337178 0.898445 H\n0.438733 0.925186 0.101555 H\n0.561267 0.662822 0.486453 H\n0.467469 0.348555 0.966305 H\n0.532531 0.498836 0.881085 H\n0.617751 0.651445 0.118915 H\n0.382249 0.501164 0.033695 H\n0.382249 0.033695 0.501164 H\n0.617751 0.118915 0.651445 H\n0.467469 0.966305 0.348555 H\n0.532531 0.881085 0.498836 H\n0.551476 0.353567 0.097893 H\n0.448524 0.546417 0.802092 H\n0.744326 0.646433 0.197908 H\n0.255674 0.453583 0.902107 H\n0.255674 0.902107 0.453583 H\n0.744326 0.197908 0.646433 H\n0.551476 0.097893 0.353567 H\n0.448524 0.802092 0.546417 H\n0.630083 0.429108 0.043678 H\n0.369917 0.413595 0.799025 H\n0.614569 0.570892 0.200975 H\n0.385431 0.586405 0.956322 H\n0.385431 0.956322 0.586405 H\n0.614569 0.200975 0.570892 H\n0.630083 0.043678 0.429108 H\n0.369917 0.799025 0.413595 H\n0.653257 0.206229 0.034418 H\n0.346743 0.381162 0.552972 H\n0.828189 0.793771 0.447028 H\n0.171811 0.618838 0.965582 H\n0.171811 0.965582 0.618838 H\n0.828189 0.447028 0.793771 H\n0.653257 0.034418 0.206229 H\n0.346743 0.552972 0.381162 H\n0.735422 0.348048 0.081632 H\n0.264578 0.346210 0.612626 H\n0.733584 0.651952 0.387374 H\n0.266416 0.653790 0.918368 H\n0.266416 0.918368 0.653790 H\n0.733584 0.387374 0.651952 H\n0.735422 0.081632 0.348048 H\n0.264578 0.612626 0.346210 H\n0.659442 0.272612 0.137011 H\n0.340558 0.477569 0.613170 H\n0.864399 0.727388 0.386830 H\n0.135601 0.522431 0.862989 H\n0.135601 0.862989 0.522431 H\n0.864399 0.386830 0.727388 H\n0.659442 0.137011 0.272612 H\n0.340558 0.613170 0.477569 H\n0.436372 0.164725 0.955744 C\n0.563628 0.519373 0.728354 C\n0.791019 0.835275 0.271646 C\n0.208981 0.480627 0.044256 C\n0.208981 0.044256 0.480627 C\n0.791019 0.271646 0.835275 C\n0.436372 0.955744 0.164725 C\n0.563628 0.728354 0.519373 C\n0.549323 0.356651 0.026383 C\n0.450677 0.477060 0.807328 C\n0.669731 0.643349 0.192672 C\n0.330269 0.522940 0.973617 C\n0.330269 0.973617 0.522940 C\n0.669731 0.192672 0.643349 C\n0.549323 0.026383 0.356651 C\n0.450677 0.807328 0.477060 C\n0.657384 0.273727 0.065477 C\n0.342616 0.408093 0.616342 C\n0.791750 0.726273 0.383658 C\n0.208250 0.591907 0.934523 C\n0.208250 0.934523 0.591907 C\n0.791750 0.383658 0.726273 C\n0.657384 0.065477 0.273727 C\n0.342616 0.616342 0.408093 C\n0.547302 0.266494 0.986137 N\n0.452698 0.438835 0.719192 N\n0.719642 0.733506 0.280808 N\n0.280358 0.561165 0.013863 N\n0.280358 0.013863 0.561165 N\n0.719642 0.280808 0.733506 N\n0.547302 0.986137 0.266494 N\n0.452698 0.719192 0.438835 N\n0.500000 0.250000 0.750000 Cl\n0.500000 0.750000 0.250000 Cl\n",
"nsites": 207,
"nelements": 7,
"elements": [
"Sn",
"Hg",
"B",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-Hg-N-Sn",
"density": 1.0811891857090015,
"density_atomic": 0.07713504654154345,
"volume": 2683.605044414069,
"volume_molar": 7.8072692375398915,
"formula_full": "Sn4 Hg1 B44 H124 C24 N8 Cl2",
"formula_reduced": "Sn4HgB44H124C24(N4Cl)2",
"formula_anonymous": "AB2C4D8E24F44G124",
"energy": -1058.6891647900002,
"energy_per_atom": -5.114440409613527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1057.46116479,
"band_gap": 2.3413,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.503000Z",
"spacegroup": 121
},
{
"id": "mp-1201733",
"created_at": "2022-09-04T14:40:20.016178Z",
"structure_string": "Nd12 H80 N16 O98\n1.0\n12.450410 0.000000 0.000000\n0.000000 10.652430 0.000000\n-10.572281 0.000000 16.306452\nNd H N O\n12 80 16 98\ndirect\n0.881988 0.120716 0.860182 Nd\n0.881988 0.379284 0.360182 Nd\n0.118012 0.879284 0.139818 Nd\n0.118012 0.620716 0.639818 Nd\n0.767593 0.957866 0.982392 Nd\n0.767593 0.542134 0.482392 Nd\n0.232407 0.042134 0.017608 Nd\n0.232407 0.457866 0.517608 Nd\n0.975813 0.797669 0.925418 Nd\n0.975813 0.702331 0.425418 Nd\n0.024187 0.202331 0.074582 Nd\n0.024187 0.297669 0.574582 Nd\n0.108011 0.299081 0.964585 H\n0.108011 0.200919 0.464585 H\n0.891989 0.700919 0.035415 H\n0.891989 0.799081 0.535415 H\n0.704467 0.893891 0.811076 H\n0.704467 0.606109 0.311076 H\n0.295533 0.106109 0.188924 H\n0.295533 0.393891 0.688924 H\n0.060725 0.965612 0.837590 H\n0.060725 0.534388 0.337590 H\n0.939275 0.034388 0.162410 H\n0.939275 0.465612 0.662410 H\n0.744278 0.228863 0.932928 H\n0.744278 0.271137 0.432928 H\n0.255722 0.771137 0.067072 H\n0.255722 0.728863 0.567072 H\n0.827398 0.088736 0.677186 H\n0.827398 0.411264 0.177186 H\n0.172602 0.911264 0.322814 H\n0.172602 0.588736 0.822814 H\n0.724220 0.009933 0.682034 H\n0.724220 0.490067 0.182034 H\n0.275780 0.990067 0.317966 H\n0.275780 0.509933 0.817966 H\n0.586528 0.108723 0.761149 H\n0.586528 0.391277 0.261149 H\n0.413472 0.891277 0.238851 H\n0.413472 0.608723 0.738851 H\n0.597992 0.251300 0.773139 H\n0.597992 0.248700 0.273139 H\n0.402008 0.748700 0.226861 H\n0.402008 0.751300 0.726861 H\n0.706134 0.880836 0.119387 H\n0.706134 0.619164 0.619387 H\n0.293866 0.119164 0.880613 H\n0.293866 0.380836 0.380613 H\n0.776610 0.764098 0.112051 H\n0.776610 0.735902 0.612051 H\n0.223390 0.235902 0.887949 H\n0.223390 0.264098 0.387949 H\n0.580110 0.722717 0.924169 H\n0.580110 0.777283 0.424169 H\n0.419890 0.277283 0.075831 H\n0.419890 0.222717 0.575831 H\n0.682131 0.698012 0.899268 H\n0.682131 0.801988 0.399268 H\n0.317869 0.301988 0.100732 H\n0.317869 0.198012 0.600732 H\n0.622902 0.095288 0.057298 H\n0.622902 0.404712 0.557298 H\n0.377098 0.904712 0.942702 H\n0.377098 0.595288 0.442702 H\n0.693179 0.207590 0.044940 H\n0.693179 0.292410 0.544940 H\n0.306821 0.792410 0.955060 H\n0.306821 0.707590 0.455060 H\n0.842634 0.538511 0.917745 H\n0.842634 0.961489 0.417745 H\n0.157366 0.461489 0.082255 H\n0.157366 0.038511 0.582255 H\n0.758901 0.572609 0.824061 H\n0.758901 0.927391 0.324061 H\n0.241099 0.427391 0.175939 H\n0.241099 0.072609 0.675939 H\n0.933528 0.769364 0.752781 H\n0.933528 0.730636 0.252781 H\n0.066472 0.230636 0.247219 H\n0.066472 0.269364 0.747219 H\n0.864966 0.654402 0.761572 H\n0.864966 0.845598 0.261572 H\n0.135034 0.345598 0.238428 H\n0.135034 0.154402 0.738428 H\n0.520637 0.642312 0.010127 H\n0.520637 0.857688 0.510127 H\n0.479363 0.357688 0.989873 H\n0.479363 0.142312 0.489873 H\n0.476494 0.566692 0.930519 H\n0.476494 0.933308 0.430519 H\n0.523506 0.433308 0.069481 H\n0.523506 0.066692 0.569481 H\n0.912442 0.372228 0.788424 N\n0.912442 0.127772 0.288424 N\n0.087558 0.627772 0.211576 N\n0.087558 0.872228 0.711576 N\n0.465438 0.020740 0.865441 N\n0.465438 0.479260 0.365441 N\n0.534562 0.979260 0.134559 N\n0.534562 0.520740 0.634559 N\n0.135332 0.552228 0.944590 N\n0.135332 0.947772 0.444590 N\n0.864668 0.447772 0.055410 N\n0.864668 0.052228 0.555410 N\n0.490542 0.632180 0.137128 N\n0.490542 0.867820 0.637128 N\n0.509458 0.367820 0.862872 N\n0.509458 0.132180 0.362872 N\n0.849227 0.365788 0.822092 O\n0.849227 0.134212 0.322092 O\n0.150773 0.634212 0.177908 O\n0.150773 0.865788 0.677908 O\n0.971052 0.272238 0.789211 O\n0.971052 0.227762 0.289211 O\n0.028948 0.727762 0.210789 O\n0.028948 0.772238 0.710789 O\n0.918825 0.471010 0.756192 O\n0.918825 0.028990 0.256192 O\n0.081175 0.528990 0.243808 O\n0.081175 0.971010 0.743808 O\n0.551551 0.042589 0.850962 O\n0.551551 0.457411 0.350962 O\n0.448449 0.957411 0.149038 O\n0.448449 0.542589 0.649038 O\n0.495207 0.952978 0.927220 O\n0.495207 0.547022 0.427220 O\n0.504793 0.047022 0.072780 O\n0.504793 0.452978 0.572780 O\n0.354867 0.066710 0.820708 O\n0.354867 0.433290 0.320708 O\n0.645133 0.933290 0.179292 O\n0.645133 0.566710 0.679292 O\n0.089616 0.570765 0.989133 O\n0.089616 0.929235 0.489133 O\n0.910384 0.429235 0.010867 O\n0.910384 0.070765 0.510867 O\n0.129305 0.644231 0.900140 O\n0.129305 0.855769 0.400140 O\n0.870695 0.355769 0.099860 O\n0.870695 0.144231 0.599860 O\n0.181632 0.449268 0.943856 O\n0.181632 0.050732 0.443856 O\n0.818368 0.550732 0.056144 O\n0.818368 0.949268 0.556144 O\n0.521785 0.642687 0.210533 O\n0.521785 0.857313 0.710533 O\n0.478215 0.357313 0.789467 O\n0.478215 0.142687 0.289467 O\n0.570908 0.585263 0.121703 O\n0.570908 0.914737 0.621703 O\n0.429092 0.414737 0.878297 O\n0.429092 0.085263 0.378297 O\n0.382461 0.665754 0.078080 O\n0.382461 0.834246 0.578080 O\n0.617539 0.334246 0.921920 O\n0.617539 0.165754 0.421920 O\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.077010 0.218907 0.972025 O\n0.077010 0.281093 0.472025 O\n0.922990 0.781093 0.027975 O\n0.922990 0.718907 0.527975 O\n0.782286 0.924337 0.860747 O\n0.782286 0.575663 0.360747 O\n0.217714 0.075663 0.139253 O\n0.217714 0.424337 0.639253 O\n0.045288 0.973309 0.881654 O\n0.045288 0.526691 0.381654 O\n0.954712 0.026691 0.118346 O\n0.954712 0.473309 0.618346 O\n0.814577 0.168402 0.952791 O\n0.814577 0.331598 0.452791 O\n0.185423 0.831598 0.047209 O\n0.185423 0.668402 0.547209 O\n0.803227 0.059111 0.714929 O\n0.803227 0.440889 0.214929 O\n0.196773 0.940889 0.285071 O\n0.196773 0.559111 0.785071 O\n0.640794 0.179130 0.766221 O\n0.640794 0.320870 0.266221 O\n0.359206 0.820870 0.233779 O\n0.359206 0.679130 0.733779 O\n0.737528 0.844029 0.086571 O\n0.737528 0.655971 0.586571 O\n0.262472 0.155971 0.913429 O\n0.262472 0.344029 0.413429 O\n0.636409 0.763966 0.908562 O\n0.636409 0.736034 0.408562 O\n0.363591 0.236034 0.091438 O\n0.363591 0.263966 0.591438 O\n0.688373 0.116068 0.045040 O\n0.688373 0.383932 0.545040 O\n0.311627 0.883932 0.954960 O\n0.311627 0.616068 0.454960 O\n0.804660 0.609867 0.879054 O\n0.804660 0.890133 0.379054 O\n0.195340 0.390133 0.120946 O\n0.195340 0.109867 0.620946 O\n0.878405 0.744827 0.772910 O\n0.878405 0.755173 0.272910 O\n0.121595 0.255173 0.227090 O\n0.121595 0.244827 0.727090 O\n0.486296 0.652936 0.951393 O\n0.486296 0.847064 0.451393 O\n0.513704 0.347064 0.048607 O\n0.513704 0.152936 0.548607 O\n",
"nsites": 206,
"nelements": 4,
"elements": [
"Nd",
"H",
"N",
"O"
],
"chemical_system": "H-N-Nd-O",
"density": 2.7668929871778647,
"density_atomic": 0.09525228477127755,
"volume": 2162.677782424358,
"volume_molar": 6.322305837031136,
"formula_full": "Nd12 H80 N16 O98",
"formula_reduced": "Nd6H40N8O49",
"formula_anonymous": "A6B8C40D49",
"energy": -1266.83587304,
"energy_per_atom": -6.14968870407767,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1199.50987304,
"band_gap": 3.0075000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.760287,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.954000Z",
"spacegroup": 14
},
{
"id": "mp-1195112",
"created_at": "2022-09-04T14:40:36.204378Z",
"structure_string": "Ba22 B52 P4 H12 O116\n1.0\n6.991597 0.000000 0.000500\n0.000000 13.818181 0.000000\n0.020179 0.000000 25.994469\nBa B P H O\n22 52 4 12 116\ndirect\n0.157175 0.324324 0.803654 Ba\n0.842825 0.824324 0.696346 Ba\n0.842825 0.675676 0.196346 Ba\n0.157175 0.175676 0.303654 Ba\n0.863873 0.326894 0.652742 Ba\n0.136127 0.826894 0.847258 Ba\n0.136127 0.673106 0.347258 Ba\n0.863873 0.173106 0.152742 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 -0.000000 0.000000 Ba\n0.810421 0.521977 0.915558 Ba\n0.189579 0.021977 0.584442 Ba\n0.189579 0.478023 0.084442 Ba\n0.810421 0.978023 0.415558 Ba\n0.480180 0.562458 0.725696 Ba\n0.519820 0.062458 0.774304 Ba\n0.519820 0.437542 0.274304 Ba\n0.480180 0.937542 0.225696 Ba\n0.674486 0.214600 0.908701 Ba\n0.325514 0.714600 0.591299 Ba\n0.325514 0.785400 0.091299 Ba\n0.674486 0.285400 0.408701 Ba\n0.013141 0.575529 0.739760 B\n0.986859 0.075529 0.760240 B\n0.986859 0.424471 0.260240 B\n0.013141 0.924471 0.239760 B\n0.809829 0.658920 0.805873 B\n0.190171 0.158920 0.694127 B\n0.190171 0.341080 0.194127 B\n0.809829 0.841080 0.305873 B\n0.014916 0.073436 0.859455 B\n0.985084 0.573436 0.640545 B\n0.985084 0.926564 0.140545 B\n0.014916 0.426564 0.359455 B\n0.302044 0.477007 0.607702 B\n0.697956 0.977007 0.892298 B\n0.697956 0.522993 0.392298 B\n0.302044 0.022993 0.107702 B\n0.480526 0.658457 0.851032 B\n0.519474 0.158457 0.648968 B\n0.519474 0.341543 0.148968 B\n0.480526 0.841543 0.351032 B\n0.665887 0.533102 0.599010 B\n0.334113 0.033102 0.900990 B\n0.334113 0.466898 0.400990 B\n0.665887 0.966898 0.099010 B\n0.519119 0.395019 0.547110 B\n0.480881 0.895019 0.952890 B\n0.480881 0.604981 0.452890 B\n0.519119 0.104981 0.047110 B\n0.329850 0.311800 0.659898 B\n0.670150 0.811800 0.840102 B\n0.670150 0.688200 0.340102 B\n0.329850 0.188200 0.159898 B\n0.341245 0.522001 0.900619 B\n0.658755 0.022001 0.599381 B\n0.658755 0.477999 0.099381 B\n0.341245 0.977999 0.400619 B\n0.145050 0.587464 0.827651 B\n0.854950 0.087464 0.672349 B\n0.854950 0.412536 0.172349 B\n0.145050 0.912536 0.327651 B\n0.153756 0.194404 0.920671 B\n0.846244 0.694404 0.579329 B\n0.846244 0.805596 0.079329 B\n0.153756 0.305596 0.420671 B\n0.265231 0.367264 0.943396 B\n0.734769 0.867264 0.556604 B\n0.734769 0.632736 0.056604 B\n0.265231 0.132736 0.443396 B\n0.997211 0.297170 0.996425 B\n0.002789 0.797170 0.503575 B\n0.002789 0.702830 0.003575 B\n0.997211 0.202830 0.496425 B\n0.662361 0.343258 0.798396 P\n0.337639 0.843258 0.701604 P\n0.337639 0.656742 0.201604 P\n0.662361 0.156742 0.298396 P\n0.883710 0.777335 0.946337 H\n0.116290 0.277335 0.553663 H\n0.116290 0.222665 0.053663 H\n0.883710 0.722665 0.446337 H\n0.720749 0.333951 0.014932 H\n0.279251 0.833951 0.485068 H\n0.279251 0.666049 0.985068 H\n0.720749 0.166049 0.514932 H\n0.418704 0.205832 0.004213 H\n0.581296 0.705832 0.495787 H\n0.581296 0.794168 0.995787 H\n0.418704 0.294168 0.504213 H\n0.476525 0.262666 0.635984 O\n0.523475 0.762666 0.864016 O\n0.523475 0.737334 0.364016 O\n0.476525 0.237334 0.135984 O\n0.079091 0.563851 0.690950 O\n0.920909 0.063851 0.809050 O\n0.920909 0.436149 0.309050 O\n0.079091 0.936149 0.190950 O\n0.213761 0.266680 0.696231 O\n0.786239 0.766680 0.803769 O\n0.786239 0.733320 0.303769 O\n0.213761 0.233320 0.196231 O\n0.853674 0.630221 0.751414 O\n0.146326 0.130221 0.748586 O\n0.146326 0.369779 0.248586 O\n0.853674 0.869779 0.251414 O\n0.968044 0.636879 0.840982 O\n0.031956 0.136879 0.659018 O\n0.031956 0.363121 0.159018 O\n0.968044 0.863121 0.340982 O\n0.049252 0.176800 0.872541 O\n0.950748 0.676800 0.627459 O\n0.950748 0.823200 0.127459 O\n0.049252 0.323200 0.372541 O\n0.636536 0.612836 0.823287 O\n0.363464 0.112836 0.676713 O\n0.363464 0.387164 0.176713 O\n0.636536 0.887164 0.323287 O\n0.458234 0.601635 0.901121 O\n0.541766 0.101635 0.598879 O\n0.541766 0.398365 0.098879 O\n0.458234 0.898365 0.401121 O\n0.183916 0.512449 0.869243 O\n0.816084 0.012449 0.630757 O\n0.816084 0.487551 0.130757 O\n0.183916 0.987551 0.369243 O\n0.334574 0.422902 0.558152 O\n0.665426 0.922902 0.941848 O\n0.665426 0.577098 0.441848 O\n0.334574 0.077098 0.058152 O\n0.800069 0.520920 0.641929 O\n0.199931 0.020920 0.858071 O\n0.199931 0.479080 0.358071 O\n0.800069 0.979080 0.141929 O\n0.533133 0.040651 0.881340 O\n0.466867 0.540651 0.618660 O\n0.466867 0.959349 0.118660 O\n0.533133 0.459349 0.381340 O\n0.717780 0.615186 0.566091 O\n0.282220 0.115186 0.933909 O\n0.282220 0.384814 0.433909 O\n0.717780 0.884814 0.066091 O\n0.546274 0.184469 0.014456 O\n0.453726 0.684469 0.485544 O\n0.453726 0.815531 0.985544 O\n0.546274 0.315531 0.514456 O\n0.277936 0.405136 0.649949 O\n0.722064 0.905136 0.850051 O\n0.722064 0.594864 0.350051 O\n0.277936 0.094864 0.149949 O\n0.123344 0.532161 0.600877 O\n0.876656 0.032161 0.899123 O\n0.876656 0.467839 0.399123 O\n0.123344 0.967839 0.100877 O\n0.773242 0.373194 0.848875 O\n0.226758 0.873194 0.651125 O\n0.226758 0.626806 0.151125 O\n0.773242 0.126806 0.348875 O\n0.274654 0.287948 0.912032 O\n0.725346 0.787948 0.587968 O\n0.725346 0.712052 0.087968 O\n0.274654 0.212052 0.412032 O\n0.302125 0.655961 0.822828 O\n0.697875 0.155961 0.677172 O\n0.697875 0.344039 0.177172 O\n0.302125 0.844039 0.322828 O\n0.679761 0.059788 0.065421 O\n0.320239 0.559788 0.434579 O\n0.320239 0.940212 0.934579 O\n0.679761 0.440212 0.565421 O\n0.124297 0.534090 0.778229 O\n0.875703 0.034090 0.721771 O\n0.875703 0.465910 0.221771 O\n0.124297 0.965910 0.278229 O\n0.387192 0.446846 0.934075 O\n0.612808 0.946846 0.565925 O\n0.612808 0.553154 0.065925 O\n0.387192 0.053154 0.434075 O\n0.571901 0.241418 0.808728 O\n0.428099 0.741418 0.691272 O\n0.428099 0.758582 0.191272 O\n0.571901 0.258582 0.308728 O\n0.810187 0.341753 0.753643 O\n0.189813 0.841753 0.746357 O\n0.189813 0.658247 0.246357 O\n0.810187 0.158247 0.253643 O\n0.494473 0.412193 0.786326 O\n0.505527 0.912193 0.713674 O\n0.505527 0.587807 0.213674 O\n0.494473 0.087807 0.286326 O\n0.019029 0.212375 0.963862 O\n0.980971 0.712375 0.536138 O\n0.980971 0.787625 0.036138 O\n0.019029 0.287625 0.463862 O\n0.146822 0.373811 0.984953 O\n0.853178 0.873811 0.515047 O\n0.853178 0.626189 0.015047 O\n0.146822 0.126189 0.484953 O\n0.987265 0.730158 0.948358 O\n0.012735 0.230158 0.551642 O\n0.012735 0.269842 0.051642 O\n0.987265 0.769842 0.448358 O\n0.811746 0.349300 0.987869 O\n0.188254 0.849300 0.512131 O\n0.188254 0.650700 0.012131 O\n0.811746 0.150700 0.487869 O\n",
"nsites": 206,
"nelements": 5,
"elements": [
"Ba",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Ba-H-O-P",
"density": 3.686448016370536,
"density_atomic": 0.08202741580209702,
"volume": 2511.355477746669,
"volume_molar": 7.341619507469654,
"formula_full": "Ba22 B52 P4 H12 O116",
"formula_reduced": "Ba11B26P2(H3O29)2",
"formula_anonymous": "A2B6C11D26E58",
"energy": -1628.58433923,
"energy_per_atom": -7.905749219563107,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1548.89233923,
"band_gap": 4.487,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.793000Z",
"spacegroup": 14
},
{
"id": "mp-1204389",
"created_at": "2022-09-04T14:46:17.799030Z",
"structure_string": "Na2 Ce2 Mo16 H80 C24 S12 O68\n1.0\n0.000000 -9.631814 0.000000\n-11.856091 4.815907 0.000000\n3.290552 0.000000 -23.517307\nNa Ce Mo H C S O\n2 2 16 80 24 12 68\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.922166 0.000000 0.250000 Ce\n0.077834 0.000000 0.750000 Ce\n0.747851 0.395938 0.370892 Mo\n0.351913 0.604062 0.129108 Mo\n0.252149 0.604062 0.629108 Mo\n0.648087 0.395938 0.870892 Mo\n0.903740 0.652074 0.444449 Mo\n0.251666 0.347926 0.055551 Mo\n0.096260 0.347926 0.555551 Mo\n0.748334 0.652074 0.944449 Mo\n0.902397 0.538023 0.559175 Mo\n0.364373 0.461977 0.940825 Mo\n0.097603 0.461977 0.440825 Mo\n0.635627 0.538023 0.059175 Mo\n0.745433 0.282116 0.488388 Mo\n0.463316 0.717884 0.011612 Mo\n0.254567 0.717884 0.511612 Mo\n0.536684 0.282116 0.988388 Mo\n0.190512 0.792102 0.333227 H\n0.398410 0.207898 0.166773 H\n0.809488 0.207898 0.666773 H\n0.601590 0.792102 0.833227 H\n0.109079 0.641465 0.314671 H\n0.467614 0.358535 0.185329 H\n0.890921 0.358535 0.685329 H\n0.532386 0.641465 0.814671 H\n0.207679 0.727962 0.261705 H\n0.479718 0.272038 0.238295 H\n0.792321 0.272038 0.738295 H\n0.520282 0.727962 0.761705 H\n0.788957 0.605597 0.207422 H\n0.183360 0.394403 0.292578 H\n0.211043 0.394403 0.792578 H\n0.816640 0.605597 0.707422 H\n0.977517 0.620640 0.190701 H\n0.356877 0.379360 0.309299 H\n0.022483 0.379360 0.809299 H\n0.643123 0.620640 0.690701 H\n0.882785 0.536012 0.245238 H\n0.346773 0.463988 0.254762 H\n0.117215 0.463988 0.754762 H\n0.653227 0.536012 0.745238 H\n0.946134 0.891617 0.027673 H\n0.054517 0.108383 0.472327 H\n0.053866 0.108383 0.972327 H\n0.945483 0.891617 0.527673 H\n0.131274 0.000329 0.047311 H\n0.130945 0.999671 0.452689 H\n0.868726 0.999671 0.952689 H\n0.869055 0.000329 0.547311 H\n0.106144 0.853862 0.021341 H\n0.252283 0.146138 0.478659 H\n0.893856 0.146138 0.978659 H\n0.747717 0.853862 0.521341 H\n0.239323 0.886245 0.176643 H\n0.353078 0.113755 0.323357 H\n0.760677 0.113755 0.823357 H\n0.646922 0.886245 0.676643 H\n0.270885 0.850918 0.103256 H\n0.419967 0.149082 0.396744 H\n0.729115 0.149082 0.896744 H\n0.580033 0.850918 0.603256 H\n0.295267 0.995952 0.130535 H\n0.299315 0.004048 0.369465 H\n0.704733 0.004048 0.869465 H\n0.700685 0.995952 0.630535 H\n0.961079 0.373711 0.164277 H\n0.587368 0.626289 0.335723 H\n0.038921 0.626289 0.835723 H\n0.412632 0.373711 0.664277 H\n0.827139 0.334746 0.105628 H\n0.492393 0.665254 0.394372 H\n0.172861 0.665254 0.894372 H\n0.507607 0.334746 0.605628 H\n0.763426 0.314141 0.176876 H\n0.449284 0.685859 0.323124 H\n0.236574 0.685859 0.823124 H\n0.550716 0.314141 0.676876 H\n0.657389 0.008078 0.094213 H\n0.649312 0.991922 0.405787 H\n0.342611 0.991922 0.905787 H\n0.350688 0.008078 0.594213 H\n0.590503 0.105845 0.136410 H\n0.484658 0.894155 0.363590 H\n0.409497 0.894155 0.863590 H\n0.515342 0.105845 0.636410 H\n0.658409 0.131888 0.066496 H\n0.526521 0.868112 0.433504 H\n0.341591 0.868112 0.933504 H\n0.473479 0.131888 0.566496 H\n0.779734 0.149339 0.343397 H\n0.630396 0.850661 0.156603 H\n0.220266 0.850661 0.656603 H\n0.369604 0.149339 0.843397 H\n0.779207 0.176338 0.281396 H\n0.602869 0.823662 0.218604 H\n0.220793 0.823662 0.718604 H\n0.397131 0.176338 0.781396 H\n0.137292 0.723097 0.298422 C\n0.414195 0.276903 0.201578 C\n0.862708 0.276903 0.701578 C\n0.585805 0.723097 0.798422 C\n0.897626 0.611237 0.224496 C\n0.286388 0.388763 0.275504 C\n0.102374 0.388763 0.775504 C\n0.713612 0.611237 0.724496 C\n0.058586 0.910134 0.045887 C\n0.148452 0.089866 0.454113 C\n0.941414 0.089866 0.954113 C\n0.851548 0.910134 0.545887 C\n0.232548 0.905515 0.133420 C\n0.327033 0.094485 0.366580 C\n0.767452 0.094485 0.866580 C\n0.672967 0.905515 0.633420 C\n0.850315 0.313560 0.147087 C\n0.536755 0.686440 0.352913 C\n0.149685 0.686440 0.852913 C\n0.463245 0.313560 0.647087 C\n0.671019 0.097233 0.105287 C\n0.573786 0.902767 0.394713 C\n0.328981 0.902767 0.894713 C\n0.426214 0.097233 0.605287 C\n0.858709 0.174240 0.135686 S\n0.684469 0.825760 0.364314 S\n0.141291 0.825760 0.864314 S\n0.315531 0.174240 0.635686 S\n0.037404 0.871118 0.116326 S\n0.166285 0.128882 0.383674 S\n0.962596 0.128882 0.883674 S\n0.833715 0.871118 0.616326 S\n0.962690 0.732858 0.278911 S\n0.229832 0.267142 0.221089 S\n0.037310 0.267142 0.721089 S\n0.770168 0.732858 0.778911 S\n0.576056 0.401365 0.390217 O\n0.174692 0.598635 0.109783 O\n0.423944 0.598635 0.609783 O\n0.825308 0.401365 0.890217 O\n0.725263 0.645297 0.462520 O\n0.079966 0.354703 0.037480 O\n0.274737 0.354703 0.537480 O\n0.920034 0.645297 0.962520 O\n0.723553 0.536530 0.569147 O\n0.187023 0.463470 0.930853 O\n0.276447 0.463470 0.430853 O\n0.812977 0.536530 0.069147 O\n0.576014 0.297003 0.503018 O\n0.279011 0.702997 0.996982 O\n0.423986 0.702997 0.496982 O\n0.720989 0.297003 0.003018 O\n0.723991 0.341113 0.299039 O\n0.382878 0.658887 0.200961 O\n0.276009 0.658887 0.700961 O\n0.617122 0.341113 0.799039 O\n0.858191 0.558611 0.370955 O\n0.299580 0.441389 0.129045 O\n0.141809 0.441389 0.629045 O\n0.700420 0.558611 0.870955 O\n0.996433 0.784847 0.424143 O\n0.211586 0.215153 0.075857 O\n0.003567 0.215153 0.575857 O\n0.788414 0.784847 0.924143 O\n0.994006 0.679028 0.524426 O\n0.314978 0.320972 0.975574 O\n0.005994 0.320972 0.475574 O\n0.685022 0.679028 0.024426 O\n0.004106 0.589426 0.626335 O\n0.414680 0.410574 0.873665 O\n0.995894 0.410574 0.373665 O\n0.585320 0.589426 0.126335 O\n0.863062 0.374822 0.560170 O\n0.488240 0.625178 0.939830 O\n0.136938 0.625178 0.439830 O\n0.511760 0.374822 0.060170 O\n0.719719 0.145758 0.500119 O\n0.573961 0.854242 0.999881 O\n0.280281 0.854242 0.499881 O\n0.426039 0.145758 0.000119 O\n0.733579 0.261180 0.405765 O\n0.472399 0.738820 0.094235 O\n0.266421 0.738820 0.594235 O\n0.527601 0.261180 0.905765 O\n0.865907 0.471324 0.468176 O\n0.394582 0.528676 0.031824 O\n0.134093 0.528676 0.531824 O\n0.605418 0.471324 0.968176 O\n0.997277 0.962726 0.153039 O\n0.034550 0.037274 0.346961 O\n0.002723 0.037274 0.846961 O\n0.965450 0.962726 0.653039 O\n0.005025 0.837867 0.247431 O\n0.167158 0.162133 0.252569 O\n0.994975 0.162133 0.752569 O\n0.832842 0.837867 0.747431 O\n0.859271 0.138678 0.194974 O\n0.720593 0.861322 0.305026 O\n0.140729 0.861322 0.805026 O\n0.279407 0.138678 0.694974 O\n0.790070 0.120825 0.303951 O\n0.669245 0.879175 0.196049 O\n0.209930 0.879175 0.696049 O\n0.330755 0.120825 0.803951 O\n",
"nsites": 204,
"nelements": 7,
"elements": [
"Na",
"Ce",
"Mo",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Ce-H-Mo-Na-O-S",
"density": 2.2895590913203447,
"density_atomic": 0.07596140124665983,
"volume": 2685.5744714026096,
"volume_molar": 7.927895827573092,
"formula_full": "Na2 Ce2 Mo16 H80 C24 S12 O68",
"formula_reduced": "NaCeMo8H40C12(S3O17)2",
"formula_anonymous": "ABC6D8E12F34G40",
"energy": -1276.25489629,
"energy_per_atom": -6.256151452401961,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1178.30689629,
"band_gap": 0.1445999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3228695,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.129000Z",
"spacegroup": 15
},
{
"id": "mp-1201422",
"created_at": "2022-09-04T14:47:58.673736Z",
"structure_string": "V8 H112 C48 Cl8 O28\n1.0\n8.978146 0.000000 0.000000\n0.000000 11.533031 0.000000\n-4.504623 0.000000 22.958293\nV H C Cl O\n8 112 48 8 28\ndirect\n0.200975 0.037097 0.669290 V\n0.799025 0.537097 0.830710 V\n0.799025 0.962903 0.330710 V\n0.200975 0.462903 0.169290 V\n0.412360 0.206827 0.610464 V\n0.587640 0.706827 0.889536 V\n0.587640 0.793173 0.389536 V\n0.412360 0.293173 0.110464 V\n0.694182 0.141929 0.722023 H\n0.305818 0.641929 0.777977 H\n0.305818 0.858071 0.277977 H\n0.694182 0.358071 0.222023 H\n0.685795 0.159305 0.796795 H\n0.314205 0.659305 0.703205 H\n0.314205 0.840695 0.203205 H\n0.685795 0.340695 0.296795 H\n0.609210 0.031899 0.758863 H\n0.390790 0.531899 0.741137 H\n0.390790 0.968101 0.241137 H\n0.609210 0.468101 0.258863 H\n0.266464 0.811142 0.592251 H\n0.733536 0.311142 0.907749 H\n0.733536 0.188858 0.407749 H\n0.266464 0.688858 0.092251 H\n0.315714 0.811934 0.521861 H\n0.684286 0.311934 0.978139 H\n0.684286 0.188066 0.478139 H\n0.315714 0.688066 0.021861 H\n0.447781 0.862127 0.583255 H\n0.552219 0.362127 0.916745 H\n0.552219 0.137873 0.416745 H\n0.447781 0.637873 0.083255 H\n0.719917 0.954965 0.622526 H\n0.280083 0.454965 0.877474 H\n0.280083 0.045035 0.377474 H\n0.719917 0.545035 0.122526 H\n0.735495 0.807104 0.645927 H\n0.264505 0.307104 0.854073 H\n0.264505 0.192896 0.354073 H\n0.735495 0.692896 0.145927 H\n0.806906 0.919613 0.695732 H\n0.193094 0.419613 0.804268 H\n0.193094 0.080387 0.304268 H\n0.806906 0.580387 0.195732 H\n0.452455 0.583403 0.608269 H\n0.547545 0.083403 0.891731 H\n0.547545 0.416597 0.391731 H\n0.452455 0.916597 0.108269 H\n0.648084 0.584746 0.603716 H\n0.351916 0.084746 0.896284 H\n0.351916 0.415254 0.396284 H\n0.648084 0.915254 0.103716 H\n0.516778 0.504448 0.552096 H\n0.483222 0.004448 0.947904 H\n0.483222 0.495552 0.447904 H\n0.516778 0.995552 0.052096 H\n0.492338 0.282974 0.739375 H\n0.507662 0.782974 0.760625 H\n0.507662 0.717026 0.260625 H\n0.492338 0.217026 0.239375 H\n0.405703 0.171980 0.774796 H\n0.594297 0.671980 0.725204 H\n0.594297 0.828020 0.225204 H\n0.405703 0.328020 0.274796 H\n0.139262 0.975162 0.531325 H\n0.860738 0.475162 0.968675 H\n0.860738 0.024838 0.468675 H\n0.139262 0.524838 0.031325 H\n0.316688 0.021370 0.516113 H\n0.683312 0.521370 0.983887 H\n0.683312 0.978630 0.483887 H\n0.316688 0.478630 0.016113 H\n0.923720 0.843202 0.586017 H\n0.076280 0.343202 0.913983 H\n0.076280 0.156798 0.413983 H\n0.923720 0.656798 0.086017 H\n0.016203 0.815857 0.659964 H\n0.983797 0.315857 0.840036 H\n0.983797 0.184143 0.340036 H\n0.016203 0.684143 0.159964 H\n0.610500 0.455640 0.684175 H\n0.389500 0.955640 0.815825 H\n0.389500 0.544360 0.315825 H\n0.610500 0.044360 0.184175 H\n0.672836 0.374922 0.628142 H\n0.327164 0.874922 0.871858 H\n0.327164 0.625078 0.371858 H\n0.672836 0.125078 0.128142 H\n0.992541 0.331237 0.679315 H\n0.007459 0.831237 0.820685 H\n0.007459 0.668763 0.320685 H\n0.992541 0.168763 0.179315 H\n0.188755 0.366204 0.685067 H\n0.811245 0.866204 0.814933 H\n0.811245 0.633796 0.314933 H\n0.188755 0.133796 0.185067 H\n0.965207 0.507142 0.621726 H\n0.034793 0.007142 0.878274 H\n0.034793 0.492858 0.378274 H\n0.965207 0.992858 0.121726 H\n0.138158 0.482277 0.597165 H\n0.861842 0.982277 0.902835 H\n0.861842 0.517723 0.402835 H\n0.138158 0.017723 0.097165 H\n0.000612 0.390031 0.515113 H\n0.999388 0.890031 0.984887 H\n0.999388 0.609969 0.484887 H\n0.000612 0.109969 0.015113 H\n0.831728 0.389198 0.543721 H\n0.168272 0.889198 0.956279 H\n0.168272 0.610802 0.456279 H\n0.831728 0.110802 0.043721 H\n0.017634 0.188504 0.539111 H\n0.982366 0.688504 0.960889 H\n0.982366 0.811496 0.460889 H\n0.017634 0.311496 0.039111 H\n0.882870 0.204166 0.586235 H\n0.117130 0.704166 0.913765 H\n0.117130 0.795834 0.413765 H\n0.882870 0.295834 0.086235 H\n0.473089 0.188921 0.741127 C\n0.526911 0.688921 0.758873 C\n0.526911 0.811079 0.258873 C\n0.473089 0.311079 0.241127 C\n0.262159 0.979959 0.549036 C\n0.737841 0.479959 0.950964 C\n0.737841 0.020041 0.450964 C\n0.262159 0.520041 0.049036 C\n0.943572 0.877196 0.630929 C\n0.056428 0.377196 0.869071 C\n0.056428 0.122804 0.369071 C\n0.943572 0.622804 0.130929 C\n0.578277 0.426622 0.638568 C\n0.421723 0.926622 0.861432 C\n0.421723 0.573378 0.361432 C\n0.578277 0.073378 0.138568 C\n0.082960 0.347996 0.654420 C\n0.917040 0.847996 0.845580 C\n0.917040 0.652004 0.345580 C\n0.082960 0.152004 0.154420 C\n0.036825 0.440228 0.607401 C\n0.963175 0.940228 0.892599 C\n0.963175 0.559772 0.392599 C\n0.036825 0.059772 0.107401 C\n0.953808 0.370382 0.554029 C\n0.046192 0.870382 0.945971 C\n0.046192 0.629618 0.445971 C\n0.953808 0.129618 0.054029 C\n0.982308 0.243049 0.572414 C\n0.017692 0.743049 0.927586 C\n0.017692 0.756951 0.427586 C\n0.982308 0.256951 0.072414 C\n0.624137 0.125872 0.754836 C\n0.375863 0.625872 0.745164 C\n0.375863 0.874128 0.245164 C\n0.624137 0.374128 0.254836 C\n0.326823 0.859404 0.563233 C\n0.673177 0.359404 0.936767 C\n0.673177 0.140596 0.436767 C\n0.326823 0.640596 0.063233 C\n0.792326 0.892015 0.650091 C\n0.207674 0.392015 0.849909 C\n0.207674 0.107985 0.349909 C\n0.792326 0.607985 0.150091 C\n0.545537 0.530508 0.598039 C\n0.454463 0.030508 0.901961 C\n0.454463 0.469492 0.401961 C\n0.545537 0.969492 0.098039 C\n0.115142 0.114091 0.746696 Cl\n0.884858 0.614091 0.753304 Cl\n0.884858 0.885909 0.253304 Cl\n0.115142 0.385909 0.246696 Cl\n0.311135 0.252975 0.515950 Cl\n0.688865 0.752975 0.984050 Cl\n0.688865 0.747025 0.484050 Cl\n0.311135 0.247025 0.015950 Cl\n0.107320 0.244398 0.622202 O\n0.892680 0.744398 0.877798 O\n0.892680 0.755602 0.377798 O\n0.107320 0.255602 0.122202 O\n0.580491 0.163525 0.606066 O\n0.419509 0.663525 0.893934 O\n0.419509 0.836475 0.393934 O\n0.580491 0.336475 0.106066 O\n0.277961 0.918263 0.697432 O\n0.722039 0.418263 0.802568 O\n0.722039 0.081737 0.302568 O\n0.277961 0.581737 0.197432 O\n0.379785 0.154481 0.686488 O\n0.620215 0.654481 0.813512 O\n0.620215 0.845519 0.313512 O\n0.379785 0.345519 0.186488 O\n0.284725 0.057285 0.598274 O\n0.715275 0.557285 0.901726 O\n0.715275 0.942715 0.401726 O\n0.284725 0.442715 0.098274 O\n0.447834 0.353619 0.634946 O\n0.552166 0.853619 0.865054 O\n0.552166 0.646381 0.365054 O\n0.447834 0.146381 0.134946 O\n0.021737 0.985299 0.630467 O\n0.978263 0.485299 0.869533 O\n0.978263 0.014701 0.369533 O\n0.021737 0.514701 0.130467 O\n",
"nsites": 204,
"nelements": 5,
"elements": [
"V",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-V",
"density": 1.2772747874285189,
"density_atomic": 0.08581445533905153,
"volume": 2377.221870068385,
"volume_molar": 7.017629764363846,
"formula_full": "V8 H112 C48 Cl8 O28",
"formula_reduced": "V2H28C12Cl2O7",
"formula_anonymous": "A2B2C7D12E28",
"energy": -1167.80022413,
"energy_per_atom": -5.724510902598039,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1130.05222413,
"band_gap": 2.3578,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1559939,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.637000Z",
"spacegroup": 14
},
{
"id": "mp-1199827",
"created_at": "2022-09-04T14:47:18.011038Z",
"structure_string": "Ba32 Ge172\n1.0\n-10.840037 -10.840037 10.840037\n-10.840037 10.840037 -10.840037\n10.840037 -10.840037 -10.840037\nBa Ge\n32 172\ndirect\n-0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n-0.000000 0.000000 -0.000000 Ba\n0.755627 0.377813 0.627813 Ba\n0.744373 0.872187 0.122187 Ba\n0.750000 0.122187 0.377813 Ba\n0.750000 0.627813 0.872187 Ba\n0.627813 0.755627 0.377813 Ba\n0.122187 0.744373 0.872187 Ba\n0.377813 0.750000 0.122187 Ba\n0.872187 0.750000 0.627813 Ba\n0.377813 0.627813 0.755627 Ba\n0.872187 0.122187 0.744373 Ba\n0.122187 0.377813 0.750000 Ba\n0.627813 0.872187 0.750000 Ba\n0.244373 0.622187 0.372187 Ba\n0.255627 0.127813 0.877813 Ba\n0.250000 0.877813 0.622187 Ba\n0.250000 0.372187 0.127813 Ba\n0.372187 0.244373 0.622187 Ba\n0.877813 0.255627 0.127813 Ba\n0.622187 0.250000 0.877813 Ba\n0.127813 0.250000 0.372187 Ba\n0.622187 0.372187 0.244373 Ba\n0.127813 0.877813 0.255627 Ba\n0.877813 0.622187 0.250000 Ba\n0.372187 0.127813 0.250000 Ba\n0.250000 0.375000 0.625000 Ge\n0.750000 0.125000 0.875000 Ge\n0.625000 0.250000 0.375000 Ge\n0.875000 0.750000 0.125000 Ge\n0.375000 0.625000 0.250000 Ge\n0.125000 0.875000 0.750000 Ge\n0.750000 0.625000 0.375000 Ge\n0.250000 0.875000 0.125000 Ge\n0.375000 0.750000 0.625000 Ge\n0.125000 0.250000 0.875000 Ge\n0.625000 0.375000 0.750000 Ge\n0.875000 0.125000 0.250000 Ge\n-0.000000 0.500000 0.816574 Ge\n0.500000 0.816574 -0.000000 Ge\n0.816574 -0.000000 0.500000 Ge\n0.683426 0.683426 0.683426 Ge\n0.000000 0.500000 0.183426 Ge\n0.500000 0.183426 0.000000 Ge\n0.183426 0.000000 0.500000 Ge\n0.316574 0.316574 0.316574 Ge\n0.000000 0.500000 0.316574 Ge\n0.316574 -0.000000 0.500000 Ge\n0.500000 0.316574 0.000000 Ge\n0.183426 0.183426 0.183426 Ge\n-0.000000 0.500000 0.683426 Ge\n0.683426 -0.000000 0.500000 Ge\n0.500000 0.683426 -0.000000 Ge\n0.816574 0.816574 0.816574 Ge\n0.685726 0.501046 0.504925 Ge\n0.814274 0.819198 0.315320 Ge\n0.503879 0.998954 0.184680 Ge\n0.996121 0.680802 0.995075 Ge\n0.504925 0.685726 0.501046 Ge\n0.315320 0.814274 0.819198 Ge\n0.184680 0.503879 0.998954 Ge\n0.995075 0.996121 0.680802 Ge\n0.501046 0.504925 0.685726 Ge\n0.819198 0.315320 0.814274 Ge\n0.998954 0.184680 0.503879 Ge\n0.680802 0.995075 0.996121 Ge\n0.314274 0.498954 0.495075 Ge\n0.185726 0.180802 0.684680 Ge\n0.496121 0.001046 0.815320 Ge\n0.003879 0.319198 0.004925 Ge\n0.495075 0.314274 0.498954 Ge\n0.684680 0.185726 0.180802 Ge\n0.815320 0.496121 0.001046 Ge\n0.004925 0.003879 0.319198 Ge\n0.498954 0.495075 0.314274 Ge\n0.180802 0.684680 0.185726 Ge\n0.001046 0.815320 0.496121 Ge\n0.319198 0.004925 0.003879 Ge\n0.001046 0.185726 0.004925 Ge\n0.319198 0.314274 0.815320 Ge\n0.498954 0.003879 0.684680 Ge\n0.180802 0.496121 0.495075 Ge\n0.185726 0.004925 0.001046 Ge\n0.314274 0.815320 0.319198 Ge\n0.003879 0.684680 0.498954 Ge\n0.496121 0.495075 0.180802 Ge\n0.004925 0.001046 0.185726 Ge\n0.815320 0.319198 0.314274 Ge\n0.684680 0.498954 0.003879 Ge\n0.495075 0.180802 0.496121 Ge\n0.998954 0.814274 0.995075 Ge\n0.680802 0.685726 0.184680 Ge\n0.501046 0.996121 0.315320 Ge\n0.819198 0.503879 0.504925 Ge\n0.814274 0.995075 0.998954 Ge\n0.685726 0.184680 0.680802 Ge\n0.996121 0.315320 0.501046 Ge\n0.503879 0.504925 0.819198 Ge\n0.995075 0.998954 0.814274 Ge\n0.184680 0.680802 0.685726 Ge\n0.315320 0.501046 0.996121 Ge\n0.504925 0.819198 0.503879 Ge\n0.902603 0.056472 0.347186 Ge\n0.597397 0.444584 0.653870 Ge\n0.790714 0.443528 0.846130 Ge\n0.709286 0.055416 0.152814 Ge\n0.347186 0.902603 0.056472 Ge\n0.653870 0.597397 0.444584 Ge\n0.846130 0.790714 0.443528 Ge\n0.152814 0.709286 0.055416 Ge\n0.056472 0.347186 0.902603 Ge\n0.444584 0.653870 0.597397 Ge\n0.443528 0.846130 0.790714 Ge\n0.055416 0.152814 0.709286 Ge\n0.097397 0.943528 0.652814 Ge\n0.402603 0.555416 0.346130 Ge\n0.209286 0.556472 0.153870 Ge\n0.290714 0.944584 0.847186 Ge\n0.652814 0.097397 0.943528 Ge\n0.346130 0.402603 0.555416 Ge\n0.153870 0.209286 0.556472 Ge\n0.847186 0.290714 0.944584 Ge\n0.943528 0.652814 0.097397 Ge\n0.555416 0.346130 0.402603 Ge\n0.556472 0.153870 0.209286 Ge\n0.944584 0.847186 0.290714 Ge\n0.556472 0.402603 0.847186 Ge\n0.944584 0.097397 0.153870 Ge\n0.943528 0.290714 0.346130 Ge\n0.555416 0.209286 0.652814 Ge\n0.402603 0.847186 0.556472 Ge\n0.097397 0.153870 0.944584 Ge\n0.290714 0.346130 0.943528 Ge\n0.209286 0.652814 0.555416 Ge\n0.847186 0.556472 0.402603 Ge\n0.153870 0.944584 0.097397 Ge\n0.346130 0.943528 0.290714 Ge\n0.652814 0.555416 0.209286 Ge\n0.443528 0.597397 0.152814 Ge\n0.055416 0.902603 0.846130 Ge\n0.056472 0.709286 0.653870 Ge\n0.444584 0.790714 0.347186 Ge\n0.597397 0.152814 0.443528 Ge\n0.902603 0.846130 0.055416 Ge\n0.709286 0.653870 0.056472 Ge\n0.790714 0.347186 0.444584 Ge\n0.152814 0.443528 0.597397 Ge\n0.846130 0.055416 0.902603 Ge\n0.653870 0.056472 0.709286 Ge\n0.347186 0.444584 0.790714 Ge\n0.898410 0.563944 0.832432 Ge\n0.601590 0.934021 0.165533 Ge\n0.768488 0.936056 0.334467 Ge\n0.731512 0.565979 0.667568 Ge\n0.832432 0.898410 0.563944 Ge\n0.165533 0.601590 0.934021 Ge\n0.334467 0.768488 0.936056 Ge\n0.667568 0.731512 0.565979 Ge\n0.563944 0.832432 0.898410 Ge\n0.934021 0.165533 0.601590 Ge\n0.936056 0.334467 0.768488 Ge\n0.565979 0.667568 0.731512 Ge\n0.101590 0.436056 0.167568 Ge\n0.398410 0.065979 0.834467 Ge\n0.231512 0.063944 0.665533 Ge\n0.268488 0.434021 0.332432 Ge\n0.167568 0.101590 0.436056 Ge\n0.834467 0.398410 0.065979 Ge\n0.665533 0.231512 0.063944 Ge\n0.332432 0.268488 0.434021 Ge\n0.436056 0.167568 0.101590 Ge\n0.065979 0.834467 0.398410 Ge\n0.063944 0.665533 0.231512 Ge\n0.434021 0.332432 0.268488 Ge\n0.063944 0.398410 0.332432 Ge\n0.434021 0.101590 0.665533 Ge\n0.436056 0.268488 0.834467 Ge\n0.065979 0.231512 0.167568 Ge\n0.398410 0.332432 0.063944 Ge\n0.101590 0.665533 0.434021 Ge\n0.268488 0.834467 0.436056 Ge\n0.231512 0.167568 0.065979 Ge\n0.332432 0.063944 0.398410 Ge\n0.665533 0.434021 0.101590 Ge\n0.834467 0.436056 0.268488 Ge\n0.167568 0.065979 0.231512 Ge\n0.936056 0.601590 0.667568 Ge\n0.565979 0.898410 0.334467 Ge\n0.563944 0.731512 0.165533 Ge\n0.934021 0.768488 0.832432 Ge\n0.601590 0.667568 0.936056 Ge\n0.898410 0.334467 0.565979 Ge\n0.731512 0.165533 0.563944 Ge\n0.768488 0.832432 0.934021 Ge\n0.667568 0.936056 0.601590 Ge\n0.334467 0.565979 0.898410 Ge\n0.165533 0.563944 0.731512 Ge\n0.832432 0.934021 0.768488 Ge\n",
"nsites": 204,
"nelements": 2,
"elements": [
"Ba",
"Ge"
],
"chemical_system": "Ba-Ge",
"density": 5.5041343002211445,
"density_atomic": 0.04003850771258579,
"volume": 5095.09498866448,
"volume_molar": 15.040872160445149,
"formula_full": "Ba32 Ge172",
"formula_reduced": "Ba8Ge43",
"formula_anonymous": "A8B43",
"energy": -900.90496081,
"energy_per_atom": -4.416200788284314,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -900.90496081,
"band_gap": 0.0229999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0075656,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.650000Z",
"spacegroup": 230
}
]
}