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=25",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=23",
"results": [
{
"id": "mp-1205264",
"created_at": "2022-09-04T14:48:02.888481Z",
"structure_string": "Na28 Mn20 P12 H24 O60 F52\n1.0\n-5.417807 -9.337562 -0.113128\n-5.377662 9.314384 0.000000\n-0.253221 -0.146197 -23.232291\nNa Mn P H O F\n28 20 12 24 60 52\ndirect\n0.000000 0.000296 0.750000 Na\n1.000000 0.999704 0.250000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.379252 0.000112 0.750044 Na\n1.000000 0.375995 0.750000 Na\n0.620748 0.620860 0.749956 Na\n0.379252 0.379140 0.250044 Na\n0.620748 0.999888 0.249956 Na\n0.000000 0.624005 0.250000 Na\n0.670220 0.635713 0.507586 Na\n0.362441 0.036269 0.506278 Na\n0.964517 0.330773 0.506172 Na\n0.670220 0.034507 0.007586 Na\n0.964517 0.633745 0.006172 Na\n0.362441 0.326172 0.006279 Na\n0.329780 0.364287 0.492414 Na\n0.637559 0.963731 0.493721 Na\n0.035483 0.669227 0.493828 Na\n0.329780 0.965493 0.992414 Na\n0.035483 0.366255 0.993828 Na\n0.637559 0.673828 0.993722 Na\n0.000000 0.687882 0.750000 Na\n0.312088 0.313463 0.748837 Na\n0.687912 0.001375 0.751163 Na\n1.000000 0.312118 0.250000 Na\n0.687912 0.686537 0.251163 Na\n0.312088 0.998625 0.248837 Na\n0.883339 0.757822 0.625721 Mn\n0.242838 0.126282 0.624752 Mn\n0.874855 0.115571 0.624969 Mn\n0.883339 0.125517 0.125721 Mn\n0.874855 0.759284 0.124969 Mn\n0.242838 0.116556 0.124752 Mn\n0.116661 0.242178 0.374279 Mn\n0.757162 0.873718 0.375248 Mn\n0.125145 0.884429 0.375031 Mn\n0.116661 0.874483 0.874279 Mn\n0.125145 0.240716 0.875031 Mn\n0.757162 0.883444 0.875248 Mn\n0.336668 0.670749 0.719251 Mn\n0.336668 0.665919 0.219251 Mn\n0.663332 0.329251 0.280749 Mn\n0.663332 0.334081 0.780749 Mn\n0.330639 0.662943 0.532787 Mn\n0.330639 0.667696 0.032787 Mn\n0.669361 0.337057 0.467213 Mn\n0.669361 0.332304 0.967213 Mn\n0.207330 0.809604 0.626101 P\n0.185428 0.395938 0.625013 P\n0.603971 0.795915 0.625865 P\n0.207330 0.397726 0.126101 P\n0.603971 0.808057 0.125865 P\n0.185428 0.789490 0.125013 P\n0.792670 0.190396 0.373899 P\n0.814572 0.604062 0.374987 P\n0.396029 0.204085 0.374135 P\n0.792670 0.602274 0.873899 P\n0.396029 0.191943 0.874135 P\n0.814572 0.210510 0.874987 P\n0.804130 0.484964 0.587052 H\n0.516507 0.319873 0.587997 H\n0.682291 0.200541 0.588667 H\n0.804130 0.319166 0.087052 H\n0.682291 0.481750 0.088667 H\n0.516507 0.196635 0.087997 H\n0.195870 0.515036 0.412948 H\n0.483493 0.680127 0.412003 H\n0.317709 0.799459 0.411333 H\n0.195870 0.680834 0.912948 H\n0.317709 0.518250 0.911333 H\n0.483493 0.803365 0.912003 H\n0.802155 0.481796 0.655956 H\n0.514297 0.320027 0.656999 H\n0.679071 0.196674 0.657038 H\n0.802155 0.320359 0.155956 H\n0.679071 0.482398 0.157038 H\n0.514297 0.194269 0.156999 H\n0.197845 0.518204 0.344044 H\n0.485703 0.679973 0.343001 H\n0.320929 0.803326 0.342962 H\n0.197845 0.679641 0.844044 H\n0.320929 0.517602 0.842962 H\n0.485703 0.805731 0.843001 H\n0.267358 0.964754 0.601533 O\n0.035627 0.298104 0.598912 O\n0.698651 0.733006 0.603451 O\n0.267358 0.302604 0.101533 O\n0.698651 0.965646 0.103451 O\n0.035627 0.737523 0.098912 O\n0.732642 0.035246 0.398467 O\n0.964373 0.701896 0.401088 O\n0.301349 0.266994 0.396549 O\n0.732642 0.697396 0.898467 O\n0.301349 0.034354 0.896549 O\n0.964373 0.262477 0.901088 O\n0.055282 0.758341 0.652295 O\n0.243150 0.299268 0.648601 O\n0.703048 0.945135 0.652789 O\n0.055282 0.296941 0.152295 O\n0.703048 0.757912 0.152789 O\n0.243150 0.943882 0.148601 O\n0.944718 0.241659 0.347705 O\n0.756850 0.700732 0.351399 O\n0.296952 0.054865 0.347211 O\n0.944718 0.703059 0.847705 O\n0.296952 0.242088 0.847211 O\n0.756850 0.056118 0.851399 O\n0.303821 0.812212 0.674962 O\n0.179091 0.485589 0.674349 O\n0.505242 0.697601 0.676027 O\n0.303821 0.491609 0.174962 O\n0.505242 0.807642 0.176027 O\n0.179091 0.693502 0.174349 O\n0.696179 0.187788 0.325038 O\n0.820909 0.514411 0.325651 O\n0.494758 0.302399 0.323973 O\n0.696179 0.508391 0.825038 O\n0.494758 0.192358 0.823973 O\n0.820909 0.306498 0.825651 O\n0.197341 0.711136 0.575947 O\n0.286606 0.488993 0.574184 O\n0.520517 0.805861 0.575812 O\n0.197341 0.486206 0.075947 O\n0.520517 0.714656 0.075812 O\n0.286606 0.797613 0.074184 O\n0.802659 0.288864 0.424053 O\n0.713394 0.511007 0.425816 O\n0.479483 0.194139 0.424188 O\n0.802659 0.513794 0.924053 O\n0.479483 0.285344 0.924188 O\n0.713394 0.202387 0.925816 O\n0.780826 0.522922 0.622422 O\n0.478614 0.257415 0.622676 O\n0.742268 0.219873 0.622604 O\n0.780826 0.257904 0.122422 O\n0.742268 0.522394 0.122604 O\n0.478614 0.221199 0.122676 O\n0.219174 0.477078 0.377578 O\n0.521386 0.742585 0.377324 O\n0.257732 0.780127 0.377396 O\n0.219174 0.742096 0.877578 O\n0.257732 0.477606 0.877396 O\n0.521386 0.778801 0.877324 O\n0.999851 0.000004 0.627582 F\n0.999851 0.999847 0.127582 F\n0.000149 -0.000004 0.372418 F\n0.000149 0.000153 0.872418 F\n0.844435 0.759258 0.705424 F\n0.237990 0.086523 0.704706 F\n0.914025 0.154011 0.704472 F\n0.844435 0.085176 0.205424 F\n0.914025 0.760013 0.204472 F\n0.237990 0.151467 0.204706 F\n0.155565 0.240742 0.294576 F\n0.762010 0.913477 0.295294 F\n0.085975 0.845989 0.295528 F\n0.155565 0.914824 0.794576 F\n0.085975 0.239987 0.795528 F\n0.762010 0.848533 0.795294 F\n0.929723 0.773735 0.545734 F\n0.228799 0.155947 0.544909 F\n0.842110 0.070567 0.545468 F\n0.929723 0.155989 0.045734 F\n0.842110 0.771543 0.045468 F\n0.228799 0.072852 0.044909 F\n0.070277 0.226265 0.454266 F\n0.771201 0.844053 0.455091 F\n0.157890 0.929433 0.454532 F\n0.070277 0.844011 0.954266 F\n0.157890 0.228457 0.954532 F\n0.771201 0.927148 0.955091 F\n0.459393 0.843920 0.773341 F\n0.171880 0.623810 0.767359 F\n0.377667 0.547939 0.769287 F\n0.459393 0.615472 0.273341 F\n0.377667 0.829727 0.269287 F\n0.171880 0.548070 0.267359 F\n0.540607 0.156080 0.226659 F\n0.828120 0.376190 0.232641 F\n0.622333 0.452061 0.230713 F\n0.540607 0.384528 0.726659 F\n0.622333 0.170273 0.730713 F\n0.828120 0.451930 0.732641 F\n0.386008 0.828965 0.485004 F\n0.158122 0.546308 0.478930 F\n0.449652 0.611950 0.481326 F\n0.386008 0.557043 0.985004 F\n0.449652 0.837703 0.981326 F\n0.158122 0.611814 0.978930 F\n0.613992 0.171035 0.514996 F\n0.841878 0.453692 0.521070 F\n0.550348 0.388050 0.518674 F\n0.613992 0.442957 0.014996 F\n0.550348 0.162297 0.018674 F\n0.841878 0.388186 0.021070 F\n",
"nsites": 196,
"nelements": 6,
"elements": [
"Na",
"Mn",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-Na-O-P",
"density": 2.9014319252111354,
"density_atomic": 0.08381011437655769,
"volume": 2338.6198844613755,
"volume_molar": 7.1854582287557855,
"formula_full": "Na28 Mn20 P12 H24 O60 F52",
"formula_reduced": "Na7Mn5P3H6O15F13",
"formula_anonymous": "A3B5C6D7E13F15",
"energy": -1247.02097007,
"energy_per_atom": -6.3623518881122445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1148.41697007,
"band_gap": 1.2927000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.279000Z",
"spacegroup": 15
},
{
"id": "mp-1197444",
"created_at": "2022-09-04T14:39:05.855511Z",
"structure_string": "Li8 Si12 H120 C40 N16\n1.0\n9.854509 7.882931 -2.056875\n9.854509 -7.882931 -2.056875\n-0.027059 -0.000000 -14.466171\nLi Si H C N\n8 12 120 40 16\ndirect\n0.157753 0.836826 0.666627 Li\n0.163174 0.842247 0.833373 Li\n0.842247 0.163174 0.333373 Li\n0.836826 0.157753 0.166627 Li\n0.347539 0.761319 0.649858 Li\n0.238681 0.652461 0.850142 Li\n0.652461 0.238681 0.350142 Li\n0.761319 0.347539 0.149858 Li\n0.151873 0.637088 0.700705 Si\n0.362912 0.848127 0.799295 Si\n0.848127 0.362912 0.299295 Si\n0.637088 0.151873 0.200705 Si\n0.966495 0.775479 0.831314 Si\n0.224521 0.033505 0.668686 Si\n0.033505 0.224521 0.168686 Si\n0.775479 0.966495 0.331314 Si\n0.267231 0.680599 0.496495 Si\n0.319401 0.732769 0.003505 Si\n0.732769 0.319401 0.503505 Si\n0.680599 0.267231 0.996495 Si\n0.112630 0.509021 0.882236 H\n0.490979 0.887370 0.617764 H\n0.887370 0.490979 0.117764 H\n0.509021 0.112630 0.382236 H\n0.171771 0.390773 0.826409 H\n0.609227 0.828229 0.673591 H\n0.828229 0.609227 0.173591 H\n0.390773 0.171771 0.326409 H\n0.246056 0.432303 0.901757 H\n0.567697 0.753944 0.598243 H\n0.753944 0.567697 0.098243 H\n0.432303 0.246056 0.401757 H\n0.374878 0.512843 0.665378 H\n0.487157 0.625122 0.834622 H\n0.625122 0.487157 0.334622 H\n0.512843 0.374878 0.165378 H\n0.395937 0.434794 0.777840 H\n0.565206 0.604063 0.722160 H\n0.604063 0.565206 0.222160 H\n0.434794 0.395937 0.277840 H\n0.323668 0.392625 0.700474 H\n0.607375 0.676332 0.799526 H\n0.676332 0.607375 0.299526 H\n0.392625 0.323668 0.200474 H\n0.929180 0.602134 0.927413 H\n0.397866 0.070820 0.572587 H\n0.070820 0.397866 0.072587 H\n0.602134 0.929180 0.427413 H\n0.809849 0.706988 0.922259 H\n0.293012 0.190151 0.577741 H\n0.190151 0.293012 0.077741 H\n0.706988 0.809849 0.422259 H\n0.862800 0.633767 0.824229 H\n0.366233 0.137200 0.675771 H\n0.137200 0.366233 0.175771 H\n0.633767 0.862800 0.324229 H\n0.022187 0.790547 0.988670 H\n0.209453 0.977813 0.511330 H\n0.977813 0.209453 0.011330 H\n0.790547 0.022187 0.488670 H\n0.007148 0.919183 0.915306 H\n0.080817 0.992852 0.584694 H\n0.992852 0.080817 0.084694 H\n0.919183 0.007148 0.415306 H\n0.891639 0.872109 0.970077 H\n0.127891 0.108361 0.529923 H\n0.108361 0.127891 0.029923 H\n0.872109 0.891639 0.470077 H\n0.911227 0.955013 0.730187 H\n0.044987 0.088773 0.769813 H\n0.088773 0.044987 0.269813 H\n0.955013 0.911227 0.230187 H\n0.850335 0.856343 0.699134 H\n0.143657 0.149665 0.800866 H\n0.149665 0.143657 0.300866 H\n0.856343 0.850335 0.199134 H\n0.798900 0.916840 0.804011 H\n0.083160 0.201100 0.695989 H\n0.201100 0.083160 0.195989 H\n0.916840 0.798900 0.304011 H\n0.138646 0.844258 0.423826 H\n0.155742 0.861354 0.076174 H\n0.861354 0.155742 0.576174 H\n0.844258 0.138646 0.923826 H\n0.198069 0.750060 0.342126 H\n0.249940 0.801931 0.157874 H\n0.801931 0.249940 0.657874 H\n0.750060 0.198069 0.842126 H\n0.089470 0.724280 0.429211 H\n0.275720 0.910530 0.070789 H\n0.910530 0.275720 0.570789 H\n0.724280 0.089470 0.929211 H\n0.364743 0.482230 0.505984 H\n0.517770 0.635257 0.994016 H\n0.635257 0.517770 0.494016 H\n0.482230 0.364743 0.005984 H\n0.229704 0.500441 0.479860 H\n0.499559 0.770296 0.020140 H\n0.770296 0.499559 0.520140 H\n0.500441 0.229704 0.979860 H\n0.331698 0.537620 0.390717 H\n0.462380 0.668302 0.109283 H\n0.668302 0.462380 0.609283 H\n0.537620 0.331698 0.890717 H\n0.463265 0.694241 0.487188 H\n0.305759 0.536735 0.012812 H\n0.536735 0.305759 0.512812 H\n0.694241 0.463265 0.987188 H\n0.416774 0.723442 0.375026 H\n0.276558 0.583226 0.124974 H\n0.583226 0.276558 0.624974 H\n0.723442 0.416774 0.875026 H\n0.378582 0.823652 0.452804 H\n0.176348 0.621418 0.047196 H\n0.621418 0.176348 0.547196 H\n0.823652 0.378582 0.952804 H\n0.133135 0.412148 0.694014 H\n0.587852 0.866865 0.805986 H\n0.866865 0.587852 0.305986 H\n0.412148 0.133135 0.194014 H\n0.989520 0.439062 0.697137 H\n0.560938 0.010480 0.802863 H\n0.010480 0.560938 0.302863 H\n0.439062 0.989520 0.197137 H\n0.074064 0.447159 0.587078 H\n0.552840 0.925936 0.912922 H\n0.925936 0.552840 0.412922 H\n0.447159 0.074064 0.087078 H\n0.955583 0.730939 0.624084 H\n0.269061 0.044417 0.875916 H\n0.044417 0.269061 0.375916 H\n0.730939 0.955583 0.124084 H\n0.973166 0.633133 0.544743 H\n0.366867 0.026834 0.955257 H\n0.026834 0.366867 0.455257 H\n0.633133 0.973166 0.044743 H\n0.887730 0.621178 0.654076 H\n0.378822 0.112270 0.845924 H\n0.112270 0.378822 0.345924 H\n0.621178 0.887730 0.154076 H\n0.189119 0.462989 0.848608 C\n0.537011 0.810881 0.651392 C\n0.810881 0.537011 0.151392 C\n0.462989 0.189119 0.348608 C\n0.337994 0.464700 0.725565 C\n0.535300 0.662006 0.774435 C\n0.662006 0.535300 0.274435 C\n0.464700 0.337994 0.225565 C\n0.885459 0.669032 0.880591 C\n0.330968 0.114541 0.619409 C\n0.114541 0.330968 0.119409 C\n0.669032 0.885459 0.380591 C\n0.974874 0.844765 0.935702 C\n0.155235 0.025126 0.564298 C\n0.025126 0.155235 0.064298 C\n0.844765 0.974874 0.435702 C\n0.874063 0.885303 0.758634 C\n0.114697 0.125937 0.741366 C\n0.125937 0.114697 0.241366 C\n0.885303 0.874063 0.258634 C\n0.163169 0.757164 0.416189 C\n0.242836 0.836831 0.083811 C\n0.836831 0.242836 0.583811 C\n0.757164 0.163169 0.916189 C\n0.301530 0.536334 0.466587 C\n0.463666 0.698470 0.033413 C\n0.698470 0.463666 0.533413 C\n0.536334 0.301530 0.966587 C\n0.393115 0.735728 0.449761 C\n0.264272 0.606885 0.050239 C\n0.606885 0.264272 0.550239 C\n0.735728 0.393115 0.949761 C\n0.064479 0.464640 0.661161 C\n0.535360 0.935521 0.838839 C\n0.935521 0.535360 0.338839 C\n0.464640 0.064479 0.161161 C\n0.964530 0.644219 0.620264 C\n0.355781 0.035470 0.879736 C\n0.035470 0.355781 0.379736 C\n0.644219 0.964530 0.120264 C\n0.237639 0.530599 0.769418 N\n0.469401 0.762361 0.730582 N\n0.762361 0.469401 0.230582 N\n0.530599 0.237639 0.269418 N\n0.096867 0.733891 0.777241 N\n0.266109 0.903133 0.722759 N\n0.903133 0.266109 0.222759 N\n0.733891 0.096867 0.277241 N\n0.233288 0.698171 0.613410 N\n0.301829 0.766712 0.886590 N\n0.766712 0.301829 0.386590 N\n0.698171 0.233288 0.113410 N\n0.056069 0.578797 0.666024 N\n0.421203 0.943931 0.833976 N\n0.943931 0.421203 0.333976 N\n0.578797 0.056069 0.166024 N\n",
"nsites": 196,
"nelements": 5,
"elements": [
"Li",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si",
"density": 0.8995711766370925,
"density_atomic": 0.0871726486639233,
"volume": 2248.4116635670757,
"volume_molar": 6.908291594095251,
"formula_full": "Li8 Si12 H120 C40 N16",
"formula_reduced": "Li2Si3H30(C5N2)2",
"formula_anonymous": "A2B3C4D10E30",
"energy": -1049.40644863,
"energy_per_atom": -5.3541145338265315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1043.63044863,
"band_gap": 3.0675,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0136255,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.576000Z",
"spacegroup": 15
},
{
"id": "mp-685339",
"created_at": "2022-09-04T14:43:50.056167Z",
"structure_string": "Bi36 Ir36 O123\n1.0\n6.371111 -0.000015 3.678436\n2.123689 6.006745 3.678436\n0.020220 0.014298 66.176819\nBi Ir O\n36 36 123\ndirect\n0.503112 0.986689 0.056345 Bi\n0.503104 0.503104 0.056344 Bi\n0.508167 0.508167 0.108389 Bi\n0.986689 0.503112 0.056345 Bi\n0.501485 0.501485 0.165976 Bi\n0.499937 0.000151 0.277775 Bi\n0.500542 0.500542 0.222042 Bi\n0.501488 0.003263 0.165974 Bi\n0.499934 0.499934 0.277776 Bi\n0.003263 0.501488 0.165974 Bi\n0.500025 0.500025 0.333324 Bi\n0.500009 0.500009 0.388883 Bi\n0.000040 0.500038 0.499987 Bi\n0.000151 0.499937 0.277775 Bi\n0.500002 0.500002 0.444443 Bi\n0.500012 0.999998 0.388883 Bi\n0.999998 0.500012 0.388883 Bi\n0.500038 0.500038 0.499987 Bi\n0.500114 0.500114 0.555518 Bi\n0.500038 0.000040 0.499987 Bi\n0.500022 0.500022 0.611118 Bi\n0.499445 0.499445 0.666854 Bi\n0.500017 -0.000067 0.611117 Bi\n0.498541 0.498541 0.722931 Bi\n-0.000067 0.500017 0.611117 Bi\n0.491153 0.491153 0.780724 Bi\n0.498536 0.996575 0.722929 Bi\n0.996575 0.498536 0.722929 Bi\n0.495376 0.495376 0.833037 Bi\n0.497164 0.014764 0.943433 Bi\n0.496095 0.496095 0.890193 Bi\n0.495358 0.011942 0.833035 Bi\n0.011942 0.495358 0.833035 Bi\n0.497172 0.497172 0.943432 Bi\n0.500285 0.500285 0.999905 Bi\n0.014764 0.497164 0.943433 Bi\n0.000135 0.000135 0.000021 Ir\n0.499548 0.000134 0.000020 Ir\n0.000134 0.499548 0.000020 Ir\n0.000148 0.000148 0.055505 Ir\n0.499968 0.999589 0.111204 Ir\n0.999589 0.499968 0.111204 Ir\n0.499610 0.000265 0.222206 Ir\n0.999590 0.999590 0.111204 Ir\n0.000265 0.499610 0.222206 Ir\n0.000000 0.000000 0.277776 Ir\n0.999784 0.999784 0.166736 Ir\n0.500053 0.000154 0.333294 Ir\n0.000263 0.000263 0.222206 Ir\n0.000154 0.500053 0.333294 Ir\n0.000031 0.000031 0.499990 Ir\n0.500029 -0.000056 0.444454 Ir\n0.000153 0.000153 0.333294 Ir\n-0.000056 0.500029 0.444454 Ir\n0.000056 0.000056 0.388872 Ir\n0.500120 0.000315 0.555471 Ir\n-0.000059 -0.000059 0.444454 Ir\n0.000315 0.500120 0.555471 Ir\n0.000147 0.000147 0.722173 Ir\n0.000318 0.000318 0.555471 Ir\n0.500347 0.999963 0.666635 Ir\n0.000151 0.000151 0.611059 Ir\n0.999963 0.500347 0.666635 Ir\n0.999963 0.999963 0.666635 Ir\n0.499848 -0.000233 0.777847 Ir\n-0.000233 0.499848 0.777847 Ir\n0.500773 0.999828 0.888841 Ir\n-0.000231 -0.000231 0.777847 Ir\n0.999828 0.500773 0.888841 Ir\n0.999923 0.999923 0.833361 Ir\n0.999666 0.999666 0.944557 Ir\n0.999830 0.999830 0.888842 Ir\n0.084271 0.084271 0.074002 O\n0.081464 0.665633 0.009698 O\n0.367419 0.367419 0.044193 O\n0.084273 0.665444 0.074002 O\n0.665633 0.081464 0.009698 O\n0.330998 0.330998 0.102206 O\n0.081804 0.081804 0.185367 O\n0.084653 0.667546 0.120028 O\n0.330031 0.919268 0.036824 O\n0.665444 0.084273 0.074002 O\n0.665623 0.665623 0.009699 O\n0.081806 0.668102 0.185366 O\n0.330999 0.918137 0.102206 O\n0.667546 0.084653 0.120028 O\n0.919268 0.330031 0.036824 O\n0.387253 0.387253 0.148695 O\n0.081647 0.081647 0.296498 O\n0.331079 0.331079 0.213237 O\n0.081513 0.668484 0.231281 O\n0.332986 0.917331 0.148038 O\n0.668102 0.081806 0.185366 O\n0.918137 0.330999 0.102206 O\n0.667548 0.667548 0.120028 O\n0.919273 0.919273 0.036823 O\n0.081647 0.668213 0.296498 O\n0.626904 0.626904 0.179920 O\n0.331076 0.918714 0.213238 O\n0.668484 0.081513 0.231281 O\n0.375577 0.375577 0.263697 O\n0.917331 0.332986 0.148038 O\n0.081849 0.081849 0.407575 O\n0.081442 0.668443 0.342407 O\n0.331499 0.331499 0.324273 O\n0.331856 0.918246 0.259072 O\n0.668213 0.081647 0.296498 O\n0.918714 0.331076 0.213238 O\n0.668481 0.668481 0.231281 O\n0.917335 0.917335 0.148038 O\n0.375255 0.375255 0.374914 O\n0.624688 0.624688 0.291772 O\n0.331497 0.918527 0.324273 O\n0.918246 0.331856 0.259072 O\n0.668443 0.081442 0.342407 O\n0.081853 0.668134 0.407575 O\n0.331676 0.331676 0.435357 O\n0.081677 0.081677 0.518721 O\n0.081563 0.668358 0.453526 O\n0.331867 0.918229 0.370184 O\n0.668134 0.081853 0.407575 O\n0.668444 0.668444 0.342407 O\n0.918527 0.331497 0.324273 O\n0.918249 0.918249 0.259071 O\n0.668358 0.081563 0.453526 O\n0.624803 0.624803 0.402844 O\n0.375278 0.375278 0.486017 O\n0.918229 0.331867 0.370184 O\n0.081683 0.668153 0.518720 O\n0.331676 0.918436 0.435358 O\n0.331793 0.918225 0.481306 O\n0.081847 0.081847 0.629826 O\n0.331568 0.331568 0.546487 O\n0.081557 0.668380 0.564632 O\n0.668153 0.081683 0.518720 O\n0.918436 0.331676 0.435358 O\n0.668357 0.668357 0.453525 O\n0.918233 0.918233 0.370185 O\n0.331559 0.918474 0.546487 O\n0.668380 0.081557 0.564632 O\n0.918225 0.331793 0.481306 O\n0.375285 0.375285 0.597127 O\n0.624752 0.624752 0.513972 O\n0.081852 0.667875 0.629826 O\n0.331863 0.918166 0.592421 O\n0.331663 0.331663 0.657598 O\n0.082943 0.082943 0.740820 O\n0.081579 0.668627 0.675688 O\n0.918228 0.918228 0.481306 O\n0.667875 0.081852 0.629826 O\n0.918474 0.331559 0.546487 O\n0.668371 0.668371 0.564633 O\n0.668627 0.081579 0.675688 O\n0.918166 0.331863 0.592421 O\n0.624409 0.624409 0.625197 O\n0.373105 0.373105 0.708965 O\n0.082946 0.666731 0.740820 O\n0.331665 0.918293 0.657599 O\n0.332758 0.332758 0.768819 O\n0.081445 0.081445 0.852028 O\n0.332155 0.917918 0.703557 O\n0.082054 0.669042 0.786651 O\n0.918172 0.918172 0.592420 O\n0.666731 0.082946 0.740820 O\n0.918293 0.331665 0.657599 O\n0.668624 0.668624 0.675687 O\n0.669042 0.082054 0.786651 O\n0.917918 0.332155 0.703557 O\n0.332758 0.915111 0.768819 O\n0.081444 0.668856 0.852029 O\n0.612825 0.612825 0.740169 O\n0.334619 0.334619 0.879467 O\n0.080743 0.080743 0.963221 O\n0.334793 0.915623 0.814884 O\n0.081289 0.668567 0.897954 O\n0.668856 0.081444 0.852029 O\n0.915111 0.332758 0.768819 O\n0.917920 0.917920 0.703557 O\n0.669040 0.669040 0.786651 O\n0.668567 0.081289 0.897954 O\n0.915623 0.334793 0.814884 O\n0.624943 0.624943 0.847241 O\n0.334623 0.915555 0.879468 O\n0.080746 0.669540 0.963220 O\n0.333994 0.333994 0.990374 O\n0.334364 0.915749 0.926015 O\n0.915555 0.334623 0.879468 O\n0.669540 0.080746 0.963220 O\n0.668569 0.668569 0.897953 O\n0.915624 0.915624 0.814884 O\n0.632244 0.632244 0.955919 O\n0.915749 0.334364 0.926015 O\n0.333983 0.918648 0.990375 O\n0.918648 0.333983 0.990375 O\n0.915751 0.915751 0.926015 O\n",
"nsites": 195,
"nelements": 3,
"elements": [
"Bi",
"Ir",
"O"
],
"chemical_system": "Bi-Ir-O",
"density": 10.763148356218336,
"density_atomic": 0.07701741398429877,
"volume": 2531.8949301485745,
"volume_molar": 7.819193671223119,
"formula_full": "Bi36 Ir36 O123",
"formula_reduced": "Bi12Ir12O41",
"formula_anonymous": "A12B12C41",
"energy": -1347.38475533,
"energy_per_atom": -6.909665411948718,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1262.88375533,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1334987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.453000Z",
"spacegroup": 156
},
{
"id": "mp-686044",
"created_at": "2022-09-04T14:39:46.927320Z",
"structure_string": "Bi36 Rh36 O123\n1.0\n6.350107 0.000012 3.666299\n2.116714 5.986934 3.666299\n0.073985 0.052315 65.865232\nBi Rh O\n36 36 123\ndirect\n0.988819 0.500858 0.056607 Bi\n0.500171 0.500171 0.999942 Bi\n0.500857 0.500857 0.056607 Bi\n0.003931 0.502173 0.165747 Bi\n0.500858 0.988819 0.056607 Bi\n0.508189 0.508189 0.108380 Bi\n0.502180 0.502180 0.165747 Bi\n0.000320 0.500239 0.277687 Bi\n0.502173 0.003931 0.165747 Bi\n0.500998 0.500998 0.221889 Bi\n0.500232 0.500232 0.277685 Bi\n0.500239 0.000320 0.277687 Bi\n0.500188 0.500188 0.333271 Bi\n0.500124 0.500124 0.388851 Bi\n0.500124 0.000095 0.388851 Bi\n0.500056 0.500056 0.444425 Bi\n0.000095 0.500124 0.388851 Bi\n0.499859 0.499859 0.500035 Bi\n0.499857 -0.000008 0.500035 Bi\n0.499873 0.499873 0.555599 Bi\n-0.000008 0.499857 0.500035 Bi\n0.499806 0.499806 0.611189 Bi\n0.995899 0.497798 0.723168 Bi\n0.499802 0.999688 0.611190 Bi\n0.497798 0.995899 0.723168 Bi\n0.499036 0.499036 0.666988 Bi\n0.999688 0.499802 0.611190 Bi\n0.497803 0.497803 0.723168 Bi\n0.008601 0.496974 0.833050 Bi\n0.491355 0.491355 0.780660 Bi\n0.496975 0.496975 0.833049 Bi\n0.012184 0.499035 0.943305 Bi\n0.497101 0.497101 0.889858 Bi\n0.496974 0.008601 0.833050 Bi\n0.499043 0.499043 0.943303 Bi\n0.499035 0.012184 0.943305 Bi\n-0.000064 -0.000064 0.000085 Rh\n-0.000067 0.499376 0.000085 Rh\n0.499376 -0.000067 0.000085 Rh\n0.000702 0.000702 0.055320 Rh\n0.000298 0.498270 0.111236 Rh\n0.498270 0.000298 0.111236 Rh\n0.000037 0.500292 0.333292 Rh\n0.500292 0.000037 0.333292 Rh\n0.000292 0.000292 0.111237 Rh\n0.499517 0.000324 0.222203 Rh\n0.000324 0.499517 0.222203 Rh\n0.999771 0.999771 0.166745 Rh\n0.000147 0.500144 0.444397 Rh\n0.000042 0.000042 0.333290 Rh\n0.000332 0.000332 0.222202 Rh\n0.000200 0.000200 0.277710 Rh\n0.500144 0.000147 0.444397 Rh\n0.000292 0.000292 0.388794 Rh\n0.000114 0.000114 0.722185 Rh\n0.500511 0.999542 0.666712 Rh\n0.000141 0.000141 0.444397 Rh\n0.499842 0.999733 0.555631 Rh\n0.999733 0.499842 0.555631 Rh\n0.000072 0.000072 0.499976 Rh\n0.999545 0.999545 0.666712 Rh\n0.999735 0.999735 0.555631 Rh\n0.999542 0.500511 0.666712 Rh\n0.999699 0.999699 0.611210 Rh\n0.502294 0.999185 0.777704 Rh\n0.999185 0.502294 0.777704 Rh\n0.999182 0.999182 0.777705 Rh\n0.504514 0.999204 0.888564 Rh\n0.998633 0.998633 0.944899 Rh\n0.999204 0.504514 0.888564 Rh\n0.998930 0.998930 0.833689 Rh\n0.999207 0.999207 0.888565 Rh\n0.082693 0.661701 0.010434 O\n0.087622 0.087622 0.073748 O\n0.661701 0.082693 0.010434 O\n0.364738 0.364738 0.045087 O\n0.087625 0.661030 0.073747 O\n0.331288 0.331288 0.102394 O\n0.087720 0.665967 0.120038 O\n0.330007 0.918194 0.037067 O\n0.083431 0.083431 0.185161 O\n0.661702 0.661702 0.010434 O\n0.661030 0.087625 0.073747 O\n0.665967 0.087720 0.120038 O\n0.389083 0.389083 0.148084 O\n0.918194 0.330007 0.037067 O\n0.331287 0.915866 0.102394 O\n0.083435 0.666693 0.185161 O\n0.332123 0.332123 0.213083 O\n0.083127 0.667849 0.231242 O\n0.334289 0.915789 0.148237 O\n0.082856 0.082856 0.296329 O\n0.666693 0.083435 0.185161 O\n0.915866 0.331287 0.102394 O\n0.665967 0.665967 0.120039 O\n0.918196 0.918196 0.037067 O\n0.667849 0.083127 0.231242 O\n0.332124 0.918003 0.213083 O\n0.915789 0.334289 0.148237 O\n0.628142 0.628142 0.179508 O\n0.375875 0.375875 0.263598 O\n0.082857 0.667324 0.296329 O\n0.332432 0.332432 0.324144 O\n0.082968 0.082968 0.407416 O\n0.333269 0.917570 0.259066 O\n0.082608 0.668071 0.342360 O\n0.667324 0.082857 0.296329 O\n0.918003 0.332124 0.213083 O\n0.915794 0.915794 0.148236 O\n0.667844 0.667844 0.231243 O\n0.668071 0.082608 0.342360 O\n0.917570 0.333269 0.259066 O\n0.332429 0.917835 0.324144 O\n0.082973 0.667323 0.407415 O\n0.625234 0.625234 0.291589 O\n0.375292 0.375292 0.374902 O\n0.332608 0.332608 0.435222 O\n0.082635 0.082635 0.518604 O\n0.082686 0.667818 0.453522 O\n0.333192 0.917720 0.370151 O\n0.667323 0.082973 0.407415 O\n0.917835 0.332429 0.324144 O\n0.917571 0.917571 0.259066 O\n0.668072 0.668072 0.342361 O\n0.667818 0.082686 0.453522 O\n0.625256 0.625256 0.402692 O\n0.082634 0.667298 0.518603 O\n0.917720 0.333192 0.370151 O\n0.375078 0.375078 0.486084 O\n0.332598 0.917794 0.435222 O\n0.082331 0.082331 0.629805 O\n0.082530 0.667301 0.564764 O\n0.332345 0.332345 0.546460 O\n0.332803 0.917436 0.481370 O\n0.667298 0.082634 0.518603 O\n0.917794 0.332598 0.435222 O\n0.667807 0.667807 0.453522 O\n0.917725 0.917725 0.370151 O\n0.667301 0.082530 0.564764 O\n0.917436 0.332803 0.481370 O\n0.624917 0.624917 0.513917 O\n0.374722 0.374722 0.597315 O\n0.082336 0.667097 0.629804 O\n0.332336 0.917168 0.546460 O\n0.332095 0.332095 0.657630 O\n0.332249 0.917071 0.592623 O\n0.081922 0.668093 0.675767 O\n0.083960 0.083960 0.740758 O\n0.667097 0.082336 0.629804 O\n0.917168 0.332336 0.546460 O\n0.917435 0.917435 0.481369 O\n0.667294 0.667294 0.564764 O\n0.668093 0.081922 0.675767 O\n0.917071 0.332249 0.592623 O\n0.371949 0.371949 0.709350 O\n0.332095 0.917133 0.657631 O\n0.624207 0.624207 0.625265 O\n0.083963 0.665258 0.740757 O\n0.083104 0.668606 0.786632 O\n0.333744 0.333744 0.768952 O\n0.082444 0.082444 0.851848 O\n0.333386 0.916651 0.703701 O\n0.917133 0.332095 0.657631 O\n0.665258 0.083963 0.740757 O\n0.917075 0.917075 0.592622 O\n0.668086 0.668086 0.675767 O\n0.668606 0.083104 0.786632 O\n0.916651 0.333386 0.703701 O\n0.610825 0.610825 0.740836 O\n0.082445 0.668478 0.851848 O\n0.333737 0.911946 0.768952 O\n0.339516 0.339516 0.878883 O\n0.082793 0.668425 0.897818 O\n0.080992 0.080992 0.963186 O\n0.340037 0.910767 0.815381 O\n0.668478 0.082445 0.851848 O\n0.668604 0.668604 0.786632 O\n0.911946 0.333737 0.768952 O\n0.916653 0.916653 0.703701 O\n0.668425 0.082793 0.897818 O\n0.625514 0.625514 0.847050 O\n0.910767 0.340037 0.815381 O\n0.339515 0.911017 0.878883 O\n0.080989 0.669344 0.963187 O\n0.337016 0.337016 0.989893 O\n0.338332 0.912249 0.926352 O\n0.669344 0.080989 0.963187 O\n0.911017 0.339515 0.878883 O\n0.910770 0.910770 0.815380 O\n0.668423 0.668423 0.897819 O\n0.912249 0.338332 0.926352 O\n0.634322 0.634322 0.955227 O\n0.337016 0.916926 0.989893 O\n0.916926 0.337016 0.989893 O\n0.912249 0.912249 0.926352 O\n",
"nsites": 195,
"nelements": 3,
"elements": [
"Bi",
"Rh",
"O"
],
"chemical_system": "Bi-O-Rh",
"density": 8.759244973193471,
"density_atomic": 0.07794995157506866,
"volume": 2501.605146120044,
"volume_molar": 7.725650418397576,
"formula_full": "Bi36 Rh36 O123",
"formula_reduced": "Bi12Rh12O41",
"formula_anonymous": "A12B12C41",
"energy": -1294.72994972,
"energy_per_atom": -6.639640767794871,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1210.22894972,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1480291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.110000Z",
"spacegroup": 156
},
{
"id": "mp-744721",
"created_at": "2022-09-04T14:40:41.010017Z",
"structure_string": "Cr2 Co6 H48 C12 N60 O66\n1.0\n12.587962 7.267663 4.463320\n-12.587962 7.267663 4.463320\n-0.000000 -14.535326 4.463320\nCr Co H C N O\n2 6 48 12 60 66\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.817617 0.728161 0.271924 Co\n0.728161 0.271924 0.817617 Co\n0.271924 0.817617 0.728161 Co\n0.182383 0.271839 0.728076 Co\n0.271839 0.728076 0.182383 Co\n0.728076 0.182383 0.271839 Co\n0.987442 0.868535 0.781630 H\n0.868535 0.781630 0.987442 H\n0.781630 0.987442 0.868535 H\n0.012558 0.131465 0.218370 H\n0.131465 0.218370 0.012558 H\n0.218370 0.012558 0.131465 H\n0.956216 0.877703 0.662756 H\n0.877703 0.662756 0.956216 H\n0.662756 0.956216 0.877703 H\n0.043784 0.122297 0.337244 H\n0.122297 0.337244 0.043784 H\n0.337244 0.043784 0.122297 H\n0.864955 0.963558 0.623925 H\n0.963558 0.623925 0.864955 H\n0.623925 0.864955 0.963558 H\n0.135045 0.036442 0.376075 H\n0.036442 0.376075 0.135045 H\n0.376075 0.135045 0.036442 H\n0.841554 0.036087 0.723270 H\n0.036087 0.723270 0.841554 H\n0.723270 0.841554 0.036087 H\n0.158446 0.963913 0.276730 H\n0.963913 0.276730 0.158446 H\n0.276730 0.158446 0.963913 H\n0.628311 0.716942 0.402803 H\n0.716942 0.402803 0.628311 H\n0.402803 0.628311 0.716942 H\n0.371689 0.283058 0.597197 H\n0.283058 0.597197 0.371689 H\n0.597197 0.371689 0.283058 H\n0.618809 0.832722 0.462356 H\n0.832722 0.462356 0.618809 H\n0.462356 0.618809 0.832722 H\n0.381191 0.167278 0.537644 H\n0.167278 0.537644 0.381191 H\n0.537644 0.381191 0.167278 H\n0.541468 0.831552 0.575393 H\n0.831552 0.575393 0.541468 H\n0.575393 0.541468 0.831552 H\n0.458532 0.168448 0.424607 H\n0.168448 0.424607 0.458532 H\n0.424607 0.458532 0.168448 H\n0.537393 0.745363 0.626168 H\n0.745363 0.626168 0.537393 H\n0.626168 0.537393 0.745363 H\n0.462607 0.254637 0.373832 H\n0.254637 0.373832 0.462607 H\n0.373832 0.462607 0.254637 H\n0.915208 0.957047 0.765278 C\n0.957047 0.765278 0.915208 C\n0.765278 0.915208 0.957047 C\n0.084792 0.042953 0.234722 C\n0.042953 0.234722 0.084792 C\n0.234722 0.084792 0.042953 C\n0.587878 0.723449 0.516376 C\n0.723449 0.516376 0.587878 C\n0.516376 0.587878 0.723449 C\n0.412122 0.276552 0.483624 C\n0.276552 0.483624 0.412122 C\n0.483624 0.412122 0.276552 C\n0.841305 0.762221 0.422744 N\n0.762221 0.422744 0.841305 N\n0.422744 0.841305 0.762221 N\n0.158695 0.237779 0.577256 N\n0.237779 0.577256 0.158695 N\n0.577256 0.158695 0.237779 N\n0.642614 0.653697 0.200632 N\n0.653697 0.200632 0.642614 N\n0.200632 0.642614 0.653697 N\n0.357386 0.346303 0.799368 N\n0.346303 0.799368 0.357386 N\n0.799368 0.357386 0.346303 N\n0.691633 0.116739 0.784883 N\n0.116739 0.784883 0.691633 N\n0.784883 0.691633 0.116739 N\n0.308367 0.883261 0.215117 N\n0.883261 0.215117 0.308367 N\n0.215117 0.308367 0.883261 N\n0.007148 0.199698 0.655901 N\n0.199698 0.655901 0.007148 N\n0.655901 0.007148 0.199698 N\n0.992852 0.800302 0.344099 N\n0.800302 0.344099 0.992852 N\n0.344099 0.992852 0.800302 N\n0.788108 0.592012 0.225985 N\n0.592012 0.225985 0.788108 N\n0.225985 0.788108 0.592012 N\n0.211892 0.407988 0.774015 N\n0.407988 0.774015 0.211892 N\n0.774015 0.211892 0.407988 N\n0.157091 0.139393 0.691387 N\n0.139393 0.691387 0.157091 N\n0.691387 0.157091 0.139393 N\n0.842909 0.860607 0.308613 N\n0.860607 0.308613 0.842909 N\n0.308613 0.842909 0.860607 N\n0.957102 0.896909 0.734969 N\n0.896909 0.734969 0.957102 N\n0.734969 0.957102 0.896909 N\n0.042898 0.103091 0.265031 N\n0.103091 0.265031 0.042898 N\n0.265031 0.042898 0.103091 N\n0.873827 0.991074 0.700409 N\n0.991074 0.700409 0.873827 N\n0.700409 0.873827 0.991074 N\n0.126173 0.008926 0.299591 N\n0.008926 0.299591 0.126173 N\n0.299591 0.126173 0.008926 N\n0.612402 0.760888 0.455954 N\n0.760888 0.455954 0.612402 N\n0.455954 0.612402 0.760888 N\n0.387598 0.239112 0.544046 N\n0.239112 0.544046 0.387598 N\n0.544046 0.387598 0.239112 N\n0.556274 0.772904 0.579847 N\n0.772904 0.579847 0.556274 N\n0.579847 0.556274 0.772904 N\n0.443726 0.227096 0.420153 N\n0.227096 0.420153 0.443726 N\n0.420153 0.443726 0.227096 N\n0.911716 0.984431 0.854093 O\n0.984431 0.854093 0.911716 O\n0.854093 0.911716 0.984431 O\n0.088284 0.015569 0.145907 O\n0.015569 0.145907 0.088284 O\n0.145907 0.088284 0.015569 O\n0.598452 0.642342 0.513170 O\n0.642342 0.513170 0.598452 O\n0.513170 0.598452 0.642342 O\n0.401548 0.357658 0.486830 O\n0.357658 0.486830 0.401548 O\n0.486830 0.401548 0.357658 O\n0.689624 0.989104 0.482275 O\n0.989104 0.482275 0.689624 O\n0.482275 0.689624 0.989104 O\n0.310376 0.010896 0.517725 O\n0.010896 0.517725 0.310376 O\n0.517725 0.310376 0.010896 O\n0.789354 0.677761 0.423392 O\n0.677761 0.423392 0.789354 O\n0.423392 0.789354 0.677761 O\n0.210646 0.322239 0.576608 O\n0.322239 0.576608 0.210646 O\n0.576608 0.210646 0.322239 O\n0.902053 0.865793 0.507994 O\n0.865793 0.507994 0.902053 O\n0.507994 0.902053 0.865793 O\n0.097947 0.134207 0.492006 O\n0.134207 0.492006 0.097947 O\n0.492006 0.097947 0.134207 O\n0.454437 0.865769 0.426855 O\n0.865769 0.426855 0.454437 O\n0.426855 0.454437 0.865769 O\n0.545563 0.134231 0.573145 O\n0.134231 0.573145 0.545563 O\n0.573145 0.545563 0.134231 O\n0.616793 0.721097 0.232947 O\n0.721097 0.232947 0.616793 O\n0.232947 0.616793 0.721097 O\n0.383207 0.278903 0.767053 O\n0.278903 0.767053 0.383207 O\n0.767053 0.383207 0.278903 O\n0.598347 0.045711 0.761711 O\n0.045711 0.761711 0.598347 O\n0.761711 0.598347 0.045711 O\n0.401653 0.954289 0.238289 O\n0.954289 0.238289 0.401653 O\n0.238289 0.401653 0.954289 O\n0.765492 0.097532 0.788804 O\n0.097532 0.788804 0.765492 O\n0.788804 0.765492 0.097532 O\n0.234508 0.902468 0.211196 O\n0.902468 0.211196 0.234508 O\n0.211196 0.234508 0.902468 O\n0.986450 0.264212 0.706215 O\n0.264212 0.706215 0.986450 O\n0.706215 0.986450 0.264212 O\n0.013550 0.735788 0.293785 O\n0.735788 0.293785 0.013550 O\n0.293785 0.013550 0.735788 O\n0.935842 0.096340 0.570094 O\n0.096340 0.570094 0.935842 O\n0.570094 0.935842 0.096340 O\n0.064158 0.903660 0.429906 O\n0.903660 0.429906 0.064158 O\n0.429906 0.064158 0.903660 O\n",
"nsites": 194,
"nelements": 6,
"elements": [
"Cr",
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-Cr-H-N-O",
"density": 1.7259453402376232,
"density_atomic": 0.07918487772876472,
"volume": 2449.962739912491,
"volume_molar": 7.605165194076439,
"formula_full": "Cr2 Co6 H48 C12 N60 O66",
"formula_reduced": "CrCo3H24C6(N10O11)3",
"formula_anonymous": "AB3C6D24E30F33",
"energy": -1213.80364503,
"energy_per_atom": -6.256719819742268,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1154.63564503,
"band_gap": 0.5861000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9687539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.480000Z",
"spacegroup": 148
},
{
"id": "mp-1202362",
"created_at": "2022-09-04T14:39:11.879608Z",
"structure_string": "Yb8 Ta50 O136\n1.0\n-3.144072 -5.445693 0.000000\n-3.144073 5.445694 0.000000\n0.000000 0.000000 -72.467442\nYb Ta O\n8 50 136\ndirect\n0.666675 0.333323 0.042853 Yb\n0.666675 0.333323 0.457147 Yb\n0.333352 0.666677 0.542853 Yb\n0.333352 0.666677 0.957147 Yb\n0.666671 0.333333 0.181153 Yb\n0.666671 0.333333 0.318847 Yb\n0.333337 0.666667 0.681153 Yb\n0.333337 0.666667 0.818847 Yb\n0.357613 1.000000 0.000000 Ta\n0.642392 0.642386 0.000001 Ta\n0.000006 0.357614 0.999999 Ta\n0.357613 1.000000 0.500000 Ta\n0.642392 0.642386 0.499999 Ta\n0.000006 0.357614 0.500001 Ta\n0.333335 0.666667 0.042617 Ta\n0.333335 0.666667 0.457383 Ta\n0.666668 0.333333 0.542617 Ta\n0.666668 0.333333 0.957383 Ta\n0.359416 0.358821 0.085356 Ta\n0.999405 0.640590 0.085356 Ta\n0.641182 0.000599 0.085356 Ta\n0.359416 0.358821 0.414644 Ta\n0.999405 0.640590 0.414644 Ta\n0.641182 0.000599 0.414644 Ta\n0.000595 0.641179 0.585356 Ta\n0.358816 0.359410 0.585356 Ta\n0.640583 0.999401 0.585356 Ta\n0.000595 0.641179 0.914644 Ta\n0.358816 0.359410 0.914644 Ta\n0.640583 0.999401 0.914644 Ta\n0.359361 0.358190 0.138551 Ta\n0.998825 0.640641 0.138550 Ta\n0.641809 0.001173 0.138551 Ta\n0.359361 0.358190 0.361449 Ta\n0.998825 0.640641 0.361450 Ta\n0.641809 0.001173 0.361449 Ta\n0.001171 0.641810 0.638551 Ta\n0.358184 0.359359 0.638550 Ta\n0.640636 0.998827 0.638551 Ta\n0.001171 0.641810 0.861449 Ta\n0.358184 0.359359 0.861450 Ta\n0.640636 0.998827 0.861449 Ta\n0.333327 0.666668 0.180949 Ta\n0.333327 0.666668 0.319051 Ta\n0.666659 0.333332 0.680949 Ta\n0.666659 0.333332 0.819051 Ta\n0.358730 0.000618 0.223481 Ta\n0.641892 0.641273 0.223479 Ta\n0.999382 0.358109 0.223480 Ta\n0.358730 0.000618 0.276519 Ta\n0.641892 0.641273 0.276521 Ta\n0.999382 0.358109 0.276520 Ta\n0.358111 0.999382 0.723481 Ta\n0.000619 0.358727 0.723479 Ta\n0.641273 0.641891 0.723480 Ta\n0.358111 0.999382 0.776519 Ta\n0.000619 0.358727 0.776521 Ta\n0.641273 0.641891 0.776520 Ta\n0.243897 0.243890 0.000000 O\n0.000007 0.756110 1.000000 O\n0.756136 1.000000 0.000000 O\n0.243897 0.243890 0.500000 O\n0.000007 0.756110 0.500000 O\n0.756136 1.000000 0.500000 O\n0.666675 0.333332 0.005586 O\n0.666675 0.333332 0.494414 O\n0.333343 0.666668 0.505586 O\n0.333343 0.666668 0.994414 O\n0.051392 0.435804 0.026633 O\n0.384409 0.948608 0.026634 O\n0.564199 0.615587 0.026634 O\n0.051392 0.435804 0.473367 O\n0.384409 0.948608 0.473366 O\n0.564199 0.615587 0.473367 O\n0.615588 0.564196 0.526633 O\n0.435802 0.051392 0.526634 O\n0.948612 0.384413 0.526633 O\n0.615588 0.564196 0.973367 O\n0.435802 0.051392 0.973366 O\n0.948612 0.384413 0.973367 O\n0.380116 0.433249 0.058565 O\n0.053135 0.619887 0.058565 O\n0.566749 0.946861 0.058565 O\n0.380116 0.433249 0.441435 O\n0.053135 0.619887 0.441435 O\n0.566749 0.946861 0.441435 O\n0.946867 0.566751 0.558565 O\n0.433248 0.380113 0.558565 O\n0.619888 0.053139 0.558565 O\n0.946867 0.566751 0.941435 O\n0.433248 0.380113 0.941435 O\n0.619888 0.053139 0.941435 O\n0.666668 0.333333 0.079484 O\n0.666668 0.333333 0.420516 O\n0.333335 0.666667 0.579484 O\n0.333335 0.666667 0.920516 O\n0.999246 0.245139 0.085112 O\n0.245899 0.000753 0.085112 O\n0.754850 0.754098 0.085112 O\n0.999246 0.245139 0.414888 O\n0.245899 0.000753 0.414888 O\n0.754850 0.754098 0.414888 O\n0.754107 0.754861 0.585112 O\n0.245147 0.999247 0.585112 O\n0.000753 0.245902 0.585112 O\n0.754107 0.754861 0.914888 O\n0.245147 0.999247 0.914888 O\n0.000753 0.245902 0.914888 O\n0.333332 0.666666 0.089735 O\n0.333332 0.666666 0.410265 O\n0.666666 0.333334 0.589735 O\n0.666666 0.333334 0.910265 O\n0.416797 0.377666 0.111959 O\n0.960857 0.583201 0.111959 O\n0.622339 0.039137 0.111959 O\n0.416797 0.377666 0.388041 O\n0.960857 0.583201 0.388041 O\n0.622339 0.039137 0.388041 O\n0.039131 0.622334 0.611959 O\n0.377656 0.416799 0.611959 O\n0.583202 0.960863 0.611959 O\n0.039131 0.622334 0.888041 O\n0.377656 0.416799 0.888041 O\n0.583202 0.960863 0.888041 O\n0.333331 0.666664 0.134684 O\n0.333331 0.666664 0.365316 O\n0.666667 0.333336 0.634684 O\n0.666667 0.333336 0.865316 O\n0.245738 0.000743 0.138713 O\n0.755005 0.754263 0.138713 O\n0.999255 0.244987 0.138713 O\n0.245738 0.000743 0.361287 O\n0.755005 0.754263 0.361287 O\n0.999255 0.244987 0.361287 O\n0.244995 0.999257 0.638713 O\n0.000742 0.245737 0.638713 O\n0.754269 0.755013 0.638713 O\n0.244995 0.999257 0.861287 O\n0.000742 0.245737 0.861287 O\n0.754269 0.755013 0.861287 O\n0.666666 0.333333 0.144459 O\n0.666666 0.333333 0.355541 O\n0.333333 0.666667 0.644459 O\n0.333333 0.666667 0.855541 O\n0.378198 0.429625 0.165359 O\n0.051424 0.621805 0.165359 O\n0.570380 0.948581 0.165359 O\n0.378198 0.429625 0.334641 O\n0.051424 0.621805 0.334641 O\n0.570380 0.948581 0.334641 O\n0.948573 0.570375 0.665359 O\n0.429619 0.378195 0.665359 O\n0.621799 0.051419 0.665359 O\n0.948573 0.570375 0.834641 O\n0.429619 0.378195 0.834641 O\n0.621799 0.051419 0.834641 O\n0.052547 0.431449 0.196757 O\n0.378891 0.947441 0.196757 O\n0.568564 0.621098 0.196755 O\n0.052547 0.431449 0.303243 O\n0.378891 0.947441 0.303243 O\n0.568564 0.621098 0.303245 O\n0.621098 0.568551 0.696757 O\n0.431450 0.052559 0.696757 O\n0.947466 0.378902 0.696755 O\n0.621098 0.568551 0.803243 O\n0.431450 0.052559 0.803243 O\n0.947466 0.378902 0.803245 O\n0.666671 0.333335 0.217764 O\n0.666671 0.333335 0.282236 O\n0.333336 0.666665 0.717764 O\n0.333336 0.666665 0.782236 O\n0.245268 0.244403 0.223309 O\n0.999139 0.754739 0.223311 O\n0.755603 0.000866 0.223309 O\n0.245268 0.244403 0.276691 O\n0.999139 0.754739 0.276689 O\n0.755603 0.000866 0.276691 O\n0.000865 0.755597 0.723309 O\n0.244401 0.245261 0.723311 O\n0.754737 0.999134 0.723309 O\n0.000865 0.755597 0.776691 O\n0.244401 0.245261 0.776689 O\n0.754737 0.999134 0.776691 O\n0.333341 0.666669 0.227645 O\n0.333341 0.666669 0.272355 O\n0.666672 0.333331 0.727645 O\n0.666672 0.333331 0.772355 O\n0.417516 0.037823 0.250000 O\n0.620302 0.582511 0.250000 O\n0.962183 0.379700 0.250000 O\n0.379693 0.962177 0.750000 O\n0.037790 0.417489 0.750000 O\n0.582483 0.620300 0.750000 O\n",
"nsites": 194,
"nelements": 3,
"elements": [
"Yb",
"Ta",
"O"
],
"chemical_system": "O-Ta-Yb",
"density": 8.436532066119218,
"density_atomic": 0.07817773008134594,
"volume": 2481.5251069343917,
"volume_molar": 7.703140975996371,
"formula_full": "Yb8 Ta50 O136",
"formula_reduced": "Yb4Ta25O68",
"formula_anonymous": "A4B25C68",
"energy": -1927.3848477,
"energy_per_atom": -9.934973441752577,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1833.9528477,
"band_gap": 0.0184999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.8573358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.376000Z",
"spacegroup": 190
},
{
"id": "mp-24020",
"created_at": "2022-09-04T14:42:42.125227Z",
"structure_string": "K4 V4 H96 S8 O80\n1.0\n12.382826 0.000000 0.000000\n0.000000 12.382826 0.000000\n0.000000 0.000000 12.382826\nK V H S O\n4 4 96 8 80\ndirect\n0.500000 -0.000000 -0.000000 K\n-0.000000 0.500000 -0.000000 K\n-0.000000 -0.000000 0.500000 K\n0.500000 0.500000 0.500000 K\n-0.000000 -0.000000 -0.000000 V\n0.500000 -0.000000 0.500000 V\n0.500000 0.500000 -0.000000 V\n-0.000000 0.500000 0.500000 V\n0.707246 0.065225 0.526411 H\n0.207246 0.434775 0.473589 H\n0.292754 0.565225 0.973589 H\n0.434775 0.473589 0.207246 H\n0.973589 0.292754 0.565225 H\n0.473589 0.207246 0.434775 H\n0.065225 0.526411 0.707246 H\n0.526411 0.707246 0.065225 H\n0.565225 0.973589 0.292754 H\n0.934775 0.026411 0.792754 H\n0.026411 0.792754 0.934775 H\n0.792754 0.934775 0.026411 H\n0.292754 0.934775 0.473589 H\n0.792754 0.565225 0.526411 H\n0.707246 0.434775 0.026411 H\n0.565225 0.526411 0.792754 H\n0.026411 0.707246 0.434775 H\n0.526411 0.792754 0.565225 H\n0.934775 0.473589 0.292754 H\n0.473589 0.292754 0.934775 H\n0.434775 0.026411 0.707246 H\n0.065225 0.973589 0.207246 H\n0.973589 0.207246 0.065225 H\n0.207246 0.065225 0.973589 H\n0.713969 0.940623 0.478714 H\n0.213969 0.559377 0.521286 H\n0.286031 0.440623 0.021286 H\n0.559377 0.521286 0.213969 H\n0.021286 0.286031 0.440623 H\n0.521286 0.213969 0.559377 H\n0.940623 0.478714 0.713969 H\n0.478714 0.713969 0.940623 H\n0.440623 0.021286 0.286031 H\n0.059377 0.978714 0.786031 H\n0.978714 0.786031 0.059377 H\n0.786031 0.059377 0.978714 H\n0.286031 0.059377 0.521286 H\n0.786031 0.440623 0.478714 H\n0.713969 0.559377 0.978714 H\n0.440623 0.478714 0.786031 H\n0.978714 0.713969 0.559377 H\n0.478714 0.786031 0.440623 H\n0.059377 0.521286 0.286031 H\n0.521286 0.286031 0.059377 H\n0.559377 0.978714 0.713969 H\n0.940623 0.021286 0.213969 H\n0.021286 0.213969 0.940623 H\n0.506452 0.222284 0.213479 H\n0.626301 0.213580 0.175931 H\n0.126301 0.286420 0.824069 H\n0.373699 0.713580 0.324069 H\n0.286420 0.824069 0.126301 H\n0.324069 0.373699 0.713580 H\n0.824069 0.126301 0.286420 H\n0.213580 0.175931 0.626301 H\n0.175931 0.626301 0.213580 H\n0.713580 0.324069 0.373699 H\n0.786420 0.675931 0.873699 H\n0.675931 0.873699 0.786420 H\n0.873699 0.786420 0.675931 H\n0.373699 0.786420 0.824069 H\n0.873699 0.713580 0.175931 H\n0.626301 0.286420 0.675931 H\n0.713580 0.175931 0.873699 H\n0.675931 0.626301 0.286420 H\n0.175931 0.873699 0.713580 H\n0.786420 0.824069 0.373699 H\n0.824069 0.373699 0.786420 H\n0.286420 0.675931 0.626301 H\n0.213580 0.324069 0.126301 H\n0.324069 0.126301 0.213580 H\n0.126301 0.213580 0.324069 H\n0.006452 0.222284 0.286521 H\n0.286521 0.006452 0.222284 H\n0.222284 0.286521 0.006452 H\n0.277716 0.713479 0.506452 H\n0.786521 0.493548 0.777716 H\n0.777716 0.786521 0.493548 H\n0.213479 0.993548 0.722284 H\n0.713479 0.506452 0.277716 H\n0.722284 0.213479 0.993548 H\n0.506452 0.277716 0.713479 H\n0.993548 0.722284 0.213479 H\n0.493548 0.777716 0.786521 H\n0.993548 0.777716 0.713479 H\n0.713479 0.993548 0.777716 H\n0.777716 0.713479 0.993548 H\n0.722284 0.286521 0.493548 H\n0.213479 0.506452 0.222284 H\n0.222284 0.213479 0.506452 H\n0.786521 0.006452 0.277716 H\n0.286521 0.493548 0.722284 H\n0.277716 0.786521 0.006452 H\n0.493548 0.722284 0.286521 H\n0.006452 0.277716 0.786521 H\n0.213969 0.940623 0.021286 H\n0.325201 0.174799 0.825201 S\n0.174799 0.825201 0.325201 S\n0.825201 0.325201 0.174799 S\n0.674799 0.674799 0.674799 S\n0.674799 0.825201 0.174799 S\n0.325201 0.325201 0.325201 S\n0.174799 0.674799 0.825201 S\n0.825201 0.174799 0.674799 S\n0.551603 0.201208 0.150672 O\n0.051603 0.298792 0.849328 O\n0.448397 0.701208 0.349328 O\n0.298792 0.849328 0.051603 O\n0.349328 0.448397 0.701208 O\n0.849328 0.051603 0.298792 O\n0.201208 0.150672 0.551603 O\n0.150672 0.551603 0.201208 O\n0.701208 0.349328 0.448397 O\n0.798792 0.650672 0.948397 O\n0.650672 0.948397 0.798792 O\n0.948397 0.798792 0.650672 O\n0.448397 0.798792 0.849328 O\n0.948397 0.701208 0.150672 O\n0.551603 0.298792 0.650672 O\n0.701208 0.150672 0.948397 O\n0.650672 0.551603 0.298792 O\n0.150672 0.948397 0.701208 O\n0.798792 0.849328 0.448397 O\n0.849328 0.448397 0.798792 O\n0.298792 0.650672 0.551603 O\n0.201208 0.349328 0.051603 O\n0.349328 0.051603 0.201208 O\n0.051603 0.201208 0.349328 O\n0.163857 0.001148 0.997259 O\n0.997259 0.163857 0.001148 O\n0.001148 0.997259 0.163857 O\n0.498852 0.002741 0.663857 O\n0.497259 0.336143 0.998852 O\n0.998852 0.497259 0.336143 O\n0.502741 0.836143 0.501148 O\n0.002741 0.663857 0.498852 O\n0.501148 0.502741 0.836143 O\n0.663857 0.498852 0.002741 O\n0.836143 0.501148 0.502741 O\n0.336143 0.998852 0.497259 O\n0.836143 0.998852 0.002741 O\n0.002741 0.836143 0.998852 O\n0.998852 0.002741 0.836143 O\n0.501148 0.997259 0.336143 O\n0.502741 0.663857 0.001148 O\n0.001148 0.502741 0.663857 O\n0.497259 0.163857 0.498852 O\n0.997259 0.336143 0.501148 O\n0.498852 0.497259 0.163857 O\n0.336143 0.501148 0.997259 O\n0.163857 0.498852 0.497259 O\n0.663857 0.001148 0.502741 O\n0.779728 0.329497 0.063113 O\n0.279728 0.170503 0.936887 O\n0.220272 0.829497 0.436887 O\n0.170503 0.936887 0.279728 O\n0.436887 0.220272 0.829497 O\n0.936887 0.279728 0.170503 O\n0.329497 0.063113 0.779728 O\n0.063113 0.779728 0.329497 O\n0.829497 0.436887 0.220272 O\n0.670503 0.563113 0.720272 O\n0.563113 0.720272 0.670503 O\n0.720272 0.670503 0.563113 O\n0.220272 0.670503 0.936887 O\n0.720272 0.829497 0.063113 O\n0.779728 0.170503 0.563113 O\n0.829497 0.063113 0.720272 O\n0.563113 0.779728 0.170503 O\n0.063113 0.720272 0.829497 O\n0.670503 0.936887 0.220272 O\n0.936887 0.220272 0.670503 O\n0.170503 0.563113 0.779728 O\n0.329497 0.436887 0.279728 O\n0.436887 0.279728 0.329497 O\n0.279728 0.329497 0.436887 O\n0.255240 0.255240 0.255240 O\n0.244760 0.755240 0.255240 O\n0.755240 0.255240 0.244760 O\n0.744760 0.744760 0.744760 O\n0.744760 0.755240 0.244760 O\n0.755240 0.244760 0.744760 O\n0.244760 0.744760 0.755240 O\n0.255240 0.244760 0.755240 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"K",
"V",
"H",
"S",
"O"
],
"chemical_system": "H-K-O-S-V",
"density": 1.7433428746075352,
"density_atomic": 0.10112113080857144,
"volume": 1898.71294421606,
"volume_molar": 5.955373235887053,
"formula_full": "K4 V4 H96 S8 O80",
"formula_reduced": "KVH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1082.39589813,
"energy_per_atom": -5.63747863609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1020.63589813,
"band_gap": 4.4453,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.674000Z",
"spacegroup": 205
},
{
"id": "mp-746676",
"created_at": "2022-09-04T14:45:54.606296Z",
"structure_string": "Cs4 Mn4 H96 S8 O80\n1.0\n12.484571 0.000000 0.000000\n0.000000 12.484571 0.000000\n0.000000 0.000000 12.484571\nCs Mn H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.222139 0.509081 0.231475 H\n0.777861 0.009081 0.268525 H\n0.277861 0.490919 0.731475 H\n0.722139 0.990919 0.768525 H\n0.231475 0.222139 0.509081 H\n0.268525 0.777861 0.009081 H\n0.731475 0.277861 0.490919 H\n0.768525 0.722139 0.990919 H\n0.509081 0.231475 0.222139 H\n0.009081 0.268525 0.777861 H\n0.490919 0.731475 0.277861 H\n0.990919 0.768525 0.722139 H\n0.777861 0.490919 0.768525 H\n0.222139 0.990919 0.731475 H\n0.722139 0.509081 0.268525 H\n0.277861 0.009081 0.231475 H\n0.768525 0.777861 0.490919 H\n0.731475 0.222139 0.990919 H\n0.268525 0.722139 0.509081 H\n0.231475 0.277861 0.009081 H\n0.490919 0.768525 0.777861 H\n0.990919 0.731475 0.222139 H\n0.509081 0.268525 0.722139 H\n0.009081 0.231475 0.277861 H\n0.182249 0.627185 0.223035 H\n0.817751 0.127185 0.276965 H\n0.317751 0.372815 0.723035 H\n0.682249 0.872815 0.776965 H\n0.223035 0.182249 0.627185 H\n0.276965 0.817751 0.127185 H\n0.723035 0.317751 0.372815 H\n0.776965 0.682249 0.872815 H\n0.627185 0.223035 0.182249 H\n0.127185 0.276965 0.817751 H\n0.372815 0.723035 0.317751 H\n0.872815 0.776965 0.682249 H\n0.817751 0.372815 0.776965 H\n0.182249 0.872815 0.723035 H\n0.682249 0.627185 0.276965 H\n0.317751 0.127185 0.223035 H\n0.776965 0.817751 0.372815 H\n0.723035 0.182249 0.872815 H\n0.276965 0.682249 0.627185 H\n0.223035 0.317751 0.127185 H\n0.372815 0.776965 0.817751 H\n0.872815 0.723035 0.182249 H\n0.627185 0.276965 0.682249 H\n0.127185 0.223035 0.317751 H\n0.478124 0.708110 0.934855 H\n0.521876 0.208110 0.565145 H\n0.021876 0.291890 0.434855 H\n0.978124 0.791890 0.065145 H\n0.934855 0.478124 0.708110 H\n0.565145 0.521876 0.208110 H\n0.434855 0.021876 0.291890 H\n0.065145 0.978124 0.791890 H\n0.708110 0.934855 0.478124 H\n0.208110 0.565145 0.521876 H\n0.291890 0.434855 0.021876 H\n0.791890 0.065145 0.978124 H\n0.521876 0.291890 0.065145 H\n0.478124 0.791890 0.434855 H\n0.978124 0.708110 0.565145 H\n0.021876 0.208110 0.934855 H\n0.065145 0.521876 0.291890 H\n0.434855 0.478124 0.791890 H\n0.565145 0.978124 0.708110 H\n0.934855 0.021876 0.208110 H\n0.291890 0.065145 0.521876 H\n0.791890 0.434855 0.478124 H\n0.708110 0.565145 0.978124 H\n0.208110 0.934855 0.021876 H\n0.523894 0.704404 0.060545 H\n0.476106 0.204404 0.439455 H\n0.976106 0.295596 0.560545 H\n0.023894 0.795596 0.939455 H\n0.060545 0.523894 0.704404 H\n0.439455 0.476106 0.204404 H\n0.560545 0.976106 0.295596 H\n0.939455 0.023894 0.795596 H\n0.704404 0.060545 0.523894 H\n0.204404 0.439455 0.476106 H\n0.295596 0.560545 0.976106 H\n0.795596 0.939455 0.023894 H\n0.476106 0.295596 0.939455 H\n0.523894 0.795596 0.560545 H\n0.023894 0.704404 0.439455 H\n0.976106 0.204404 0.060545 H\n0.939455 0.476106 0.295596 H\n0.560545 0.523894 0.795596 H\n0.439455 0.023894 0.704404 H\n0.060545 0.976106 0.204404 H\n0.295596 0.939455 0.476106 H\n0.795596 0.560545 0.523894 H\n0.704404 0.439455 0.023894 H\n0.204404 0.060545 0.976106 H\n0.172099 0.827901 0.327901 S\n0.827901 0.327901 0.172099 S\n0.327901 0.172099 0.827901 S\n0.672099 0.672099 0.672099 S\n0.827901 0.172099 0.672099 S\n0.172099 0.672099 0.827901 S\n0.672099 0.827901 0.172099 S\n0.327901 0.327901 0.327901 S\n0.241600 0.758400 0.258400 O\n0.758400 0.258400 0.241600 O\n0.258400 0.241600 0.758400 O\n0.741600 0.741600 0.741600 O\n0.758400 0.241600 0.741600 O\n0.241600 0.741600 0.758400 O\n0.741600 0.758400 0.241600 O\n0.258400 0.258400 0.258400 O\n0.062932 0.779762 0.336761 O\n0.937068 0.279762 0.163239 O\n0.437068 0.220238 0.836761 O\n0.562932 0.720238 0.663239 O\n0.336761 0.062932 0.779762 O\n0.163239 0.937068 0.279762 O\n0.836761 0.437068 0.220238 O\n0.663239 0.562932 0.720238 O\n0.779762 0.336761 0.062932 O\n0.279762 0.163239 0.937068 O\n0.220238 0.836761 0.437068 O\n0.720238 0.663239 0.562932 O\n0.937068 0.220238 0.663239 O\n0.062932 0.720238 0.836761 O\n0.562932 0.779762 0.163239 O\n0.437068 0.279762 0.336761 O\n0.663239 0.937068 0.220238 O\n0.836761 0.062932 0.720238 O\n0.163239 0.562932 0.779762 O\n0.336761 0.437068 0.279762 O\n0.220238 0.663239 0.937068 O\n0.720238 0.836761 0.062932 O\n0.779762 0.163239 0.562932 O\n0.279762 0.336761 0.437068 O\n0.158768 0.552571 0.211463 O\n0.841232 0.052571 0.288537 O\n0.341232 0.447429 0.711463 O\n0.658768 0.947429 0.788537 O\n0.211463 0.158768 0.552571 O\n0.288537 0.841232 0.052571 O\n0.711463 0.341232 0.447429 O\n0.788537 0.658768 0.947429 O\n0.552571 0.211463 0.158768 O\n0.052571 0.288537 0.841232 O\n0.447429 0.711463 0.341232 O\n0.947429 0.788537 0.658768 O\n0.841232 0.447429 0.788537 O\n0.158768 0.947429 0.711463 O\n0.658768 0.552571 0.288537 O\n0.341232 0.052571 0.211463 O\n0.788537 0.841232 0.447429 O\n0.711463 0.158768 0.947429 O\n0.288537 0.658768 0.552571 O\n0.211463 0.341232 0.052571 O\n0.447429 0.788537 0.841232 O\n0.947429 0.711463 0.158768 O\n0.552571 0.288537 0.658768 O\n0.052571 0.211463 0.341232 O\n0.500485 0.661088 0.997690 O\n0.499515 0.161088 0.502310 O\n0.999515 0.338912 0.497690 O\n0.000485 0.838912 0.002310 O\n0.997690 0.500485 0.661088 O\n0.502310 0.499515 0.161088 O\n0.497690 0.999515 0.338912 O\n0.002310 0.000485 0.838912 O\n0.661088 0.997690 0.500485 O\n0.161088 0.502310 0.499515 O\n0.338912 0.497690 0.999515 O\n0.838912 0.002310 0.000485 O\n0.499515 0.338912 0.002310 O\n0.500485 0.838912 0.497690 O\n0.000485 0.661088 0.502310 O\n0.999515 0.161088 0.997690 O\n0.002310 0.499515 0.338912 O\n0.497690 0.500485 0.838912 O\n0.502310 0.000485 0.661088 O\n0.997690 0.999515 0.161088 O\n0.338912 0.002310 0.499515 O\n0.838912 0.497690 0.500485 O\n0.661088 0.502310 0.000485 O\n0.161088 0.997690 0.999515 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Mn",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-Mn-O-S",
"density": 2.0349102760234246,
"density_atomic": 0.0986689162558325,
"volume": 1945.9015796036022,
"volume_molar": 6.1033818841037695,
"formula_full": "Cs4 Mn4 H96 S8 O80",
"formula_reduced": "CsMnH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1073.80006423,
"energy_per_atom": -5.592708667864584,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1012.16806423,
"band_gap": 0.0156,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9963402,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.550000Z",
"spacegroup": 205
},
{
"id": "mp-647265",
"created_at": "2022-09-04T14:39:41.683481Z",
"structure_string": "V16 Bi56 O120\n1.0\n11.585097 0.066947 -1.262964\n-5.915323 9.958735 -1.283196\n-0.031634 -0.119785 26.782102\nV Bi O\n16 56 120\ndirect\n0.644466 0.252380 0.187896 V\n0.308837 0.060043 0.060103 V\n0.164297 0.566576 0.435931 V\n0.756693 0.225995 0.694254 V\n0.835703 0.433424 0.564069 V\n0.435515 0.543429 0.687896 V\n0.968259 0.937561 0.194254 V\n0.355534 0.747620 0.812104 V\n0.369355 0.271634 0.935931 V\n0.564485 0.456571 0.312104 V\n0.031741 0.062439 0.805746 V\n0.630645 0.728366 0.064069 V\n0.499941 0.248734 0.439897 V\n0.691163 0.939957 0.939897 V\n0.500059 0.751266 0.560103 V\n0.243307 0.774005 0.305746 V\n0.300042 0.270264 0.179069 Bi\n0.302256 0.930117 0.187063 Bi\n0.833468 0.582656 0.439191 Bi\n0.699958 0.729736 0.820931 Bi\n0.843507 0.114030 0.559334 Bi\n0.488104 0.397497 0.556445 Bi\n0.356535 0.605723 0.939191 Bi\n0.815691 0.768706 0.562189 Bi\n0.293483 0.746498 0.062189 Bi\n0.581094 0.811338 0.316474 Bi\n0.097302 0.210377 0.685972 Bi\n0.024405 0.411330 0.814028 Bi\n0.643465 0.394277 0.060809 Bi\n0.029551 0.599676 0.939519 Bi\n0.470323 0.072042 0.562922 Bi\n0.658948 0.068342 0.056445 Bi\n0.757103 0.553105 0.690124 Bi\n0.864012 0.259693 0.453031 Bi\n0.299839 0.608997 0.177834 Bi\n0.005136 0.735380 0.816474 Bi\n0.511896 0.602503 0.443555 Bi\n0.697744 0.069883 0.812937 Bi\n0.839844 0.909968 0.439519 Bi\n0.706517 0.253502 0.937811 Bi\n0.184309 0.231294 0.437811 Bi\n0.591195 0.120973 0.320931 Bi\n0.931163 0.122005 0.322166 Bi\n0.068837 0.877995 0.677834 Bi\n0.242897 0.446895 0.309876 Bi\n0.970449 0.400324 0.060481 Bi\n0.756946 0.884806 0.687063 Bi\n0.380266 0.411219 0.815754 Bi\n0.243054 0.115194 0.312937 Bi\n0.341052 0.931658 0.943555 Bi\n0.135988 0.740307 0.546969 Bi\n0.637019 0.933021 0.190124 Bi\n0.994864 0.264620 0.183526 Bi\n0.054695 0.284172 0.940666 Bi\n0.904534 0.435487 0.315754 Bi\n0.529677 0.927958 0.437078 Bi\n0.619734 0.588781 0.184246 Bi\n0.095466 0.564513 0.684246 Bi\n0.362981 0.066979 0.809876 Bi\n0.156493 0.885970 0.440666 Bi\n0.700161 0.391003 0.822166 Bi\n0.160156 0.090032 0.560481 Bi\n0.693338 0.589020 0.953031 Bi\n0.990880 0.092598 0.062922 Bi\n0.166532 0.417344 0.560809 Bi\n0.408805 0.879027 0.679069 Bi\n0.975595 0.588670 0.185972 Bi\n0.418906 0.188662 0.683526 Bi\n0.902698 0.789623 0.314028 Bi\n0.306662 0.410980 0.046969 Bi\n0.009120 0.907402 0.937078 Bi\n0.945305 0.715828 0.059334 Bi\n0.788542 0.887161 0.342846 O\n0.220220 0.472417 0.983855 O\n0.806715 0.244924 0.338442 O\n0.669635 0.201403 0.634393 O\n0.406438 0.637463 0.829709 O\n0.623671 0.596658 0.098866 O\n0.290816 0.196327 0.088140 O\n0.969964 0.650562 0.701214 O\n0.002209 0.475195 0.598866 O\n0.044315 0.445696 0.157154 O\n0.358267 0.019021 0.726693 O\n0.096387 0.777423 0.310591 O\n0.879087 0.181270 0.093606 O\n0.230275 0.734728 0.471156 O\n0.125196 0.463973 0.892368 O\n0.792329 0.631574 0.773307 O\n0.271306 0.925529 0.099832 O\n0.307754 0.576729 0.670291 O\n0.441764 0.576910 0.538675 O\n0.900416 0.959327 0.535102 O\n0.805068 0.341438 0.226242 O\n0.175424 0.957612 0.005051 O\n0.608187 0.202676 0.411860 O\n0.343475 0.900560 0.273207 O\n0.872648 0.929733 0.773207 O\n0.406481 0.468273 0.161558 O\n0.550652 0.731250 0.201214 O\n0.527000 0.373094 0.983321 O\n0.211458 0.112839 0.657154 O\n0.071605 0.232828 0.607632 O\n0.154599 0.071939 0.771352 O\n0.822483 0.747835 0.664252 O\n0.470938 0.477032 0.633927 O\n0.449348 0.268750 0.798786 O\n0.674304 0.828527 0.599832 O\n0.452561 0.170373 0.494949 O\n0.461764 0.096911 0.038675 O\n0.751881 0.049256 0.469893 O\n0.769725 0.265272 0.528844 O\n0.011438 0.763635 0.483855 O\n0.932989 0.964758 0.134393 O\n0.473000 0.626906 0.016679 O\n0.741455 0.706013 0.469685 O\n0.120913 0.818730 0.906394 O\n0.924225 0.365313 0.964898 O\n0.384804 0.421174 0.726242 O\n0.272037 0.524540 0.405232 O\n0.709184 0.803673 0.911860 O\n0.120591 0.244173 0.133780 O\n0.558236 0.423090 0.461325 O\n0.529062 0.522968 0.366073 O\n0.030036 0.349438 0.298786 O\n0.193285 0.755076 0.661558 O\n0.736328 0.271770 0.030315 O\n0.800587 0.383246 0.728648 O\n0.325696 0.171473 0.400168 O\n0.692246 0.423271 0.329709 O\n0.966832 0.785795 0.189409 O\n0.610393 0.986812 0.366220 O\n0.177517 0.252165 0.335748 O\n0.530675 0.134353 0.218326 O\n0.259835 0.562489 0.093980 O\n0.836974 0.288286 0.835235 O\n0.824576 0.042388 0.994949 O\n0.928395 0.767172 0.392368 O\n0.236428 0.240881 0.971156 O\n0.889773 0.543679 0.516679 O\n0.033168 0.214205 0.810591 O\n0.127352 0.070267 0.226793 O\n0.593562 0.362537 0.170291 O\n0.740165 0.437511 0.906020 O\n0.389607 0.013188 0.633780 O\n0.656895 0.162988 0.133927 O\n0.656525 0.099440 0.726793 O\n0.248119 0.950744 0.530107 O\n0.110227 0.456321 0.483321 O\n0.641733 0.980979 0.273307 O\n0.583583 0.158231 0.835748 O\n0.874804 0.536027 0.107632 O\n0.079363 0.281988 0.030107 O\n0.376329 0.403342 0.901134 O\n0.469325 0.865647 0.781674 O\n0.593519 0.531727 0.838442 O\n0.615196 0.578826 0.273758 O\n0.779780 0.527583 0.016145 O\n0.547439 0.829627 0.505051 O\n0.587664 0.785481 0.406394 O\n0.763572 0.759119 0.028844 O\n0.728694 0.074471 0.900168 O\n0.263672 0.728230 0.969685 O\n0.416417 0.841769 0.164252 O\n0.920637 0.718012 0.969893 O\n0.380692 0.133195 0.905232 O\n0.046949 0.998261 0.335235 O\n0.258545 0.293987 0.530315 O\n0.845401 0.928061 0.228648 O\n0.163026 0.711714 0.164765 O\n0.583974 0.687651 0.718326 O\n0.968509 0.165855 0.406020 O\n0.953051 0.001739 0.664765 O\n0.619308 0.866805 0.094768 O\n0.727963 0.475460 0.594768 O\n0.412336 0.214519 0.593606 O\n0.391813 0.797324 0.588140 O\n0.955685 0.554304 0.842846 O\n0.031491 0.834145 0.593980 O\n0.416026 0.312349 0.281674 O\n0.988562 0.236365 0.516145 O\n0.199413 0.616754 0.271352 O\n0.207671 0.368426 0.226693 O\n0.067011 0.035242 0.865607 O\n0.879409 0.755827 0.866220 O\n0.538236 0.903089 0.961325 O\n0.330365 0.798597 0.365607 O\n0.997791 0.524805 0.401134 O\n0.903613 0.222577 0.689409 O\n0.194932 0.658562 0.773758 O\n0.343105 0.837012 0.866073 O\n0.075775 0.634687 0.035102 O\n0.099584 0.040673 0.464898 O\n",
"nsites": 192,
"nelements": 3,
"elements": [
"V",
"Bi",
"O"
],
"chemical_system": "Bi-O-V",
"density": 7.740101222431278,
"density_atomic": 0.061986185341912234,
"volume": 3097.4643614692377,
"volume_molar": 9.715294991589202,
"formula_full": "V16 Bi56 O120",
"formula_reduced": "V2Bi7O15",
"formula_anonymous": "A2B7C15",
"energy": -1314.58832941,
"energy_per_atom": -6.846814215677083,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1204.94832941,
"band_gap": 1.2288999999999994,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9891532,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.801000Z",
"spacegroup": 15
},
{
"id": "mp-707209",
"created_at": "2022-09-04T14:44:17.378774Z",
"structure_string": "Cs4 H96 Rh4 S8 O80\n1.0\n12.438593 0.000000 0.000000\n0.000000 12.438593 0.000000\n0.000000 0.000000 12.438593\nCs H Rh S O\n4 96 4 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.208110 0.621414 0.176060 H\n0.791890 0.121414 0.323940 H\n0.291890 0.378586 0.676060 H\n0.708110 0.878586 0.823940 H\n0.176060 0.208110 0.621414 H\n0.323940 0.791890 0.121414 H\n0.676060 0.291890 0.378586 H\n0.823940 0.708110 0.878586 H\n0.621414 0.176060 0.208110 H\n0.121414 0.323940 0.791890 H\n0.378586 0.676060 0.291890 H\n0.878586 0.823940 0.708110 H\n0.791890 0.378586 0.823940 H\n0.208110 0.878586 0.676060 H\n0.708110 0.621414 0.323940 H\n0.291890 0.121414 0.176060 H\n0.823940 0.791890 0.378586 H\n0.676060 0.208110 0.878586 H\n0.323940 0.708110 0.621414 H\n0.176060 0.291890 0.121414 H\n0.378586 0.823940 0.791890 H\n0.878586 0.676060 0.208110 H\n0.621414 0.323940 0.708110 H\n0.121414 0.176060 0.291890 H\n0.231174 0.503795 0.213739 H\n0.768826 0.003795 0.286261 H\n0.268826 0.496205 0.713739 H\n0.731174 0.996205 0.786261 H\n0.213739 0.231174 0.503795 H\n0.286261 0.768826 0.003795 H\n0.713739 0.268826 0.496205 H\n0.786261 0.731174 0.996205 H\n0.503795 0.213739 0.231174 H\n0.003795 0.286261 0.768826 H\n0.496205 0.713739 0.268826 H\n0.996205 0.786261 0.731174 H\n0.768826 0.496205 0.786261 H\n0.231174 0.996205 0.713739 H\n0.731174 0.503795 0.286261 H\n0.268826 0.003795 0.213739 H\n0.786261 0.768826 0.496205 H\n0.713739 0.231174 0.996205 H\n0.286261 0.731174 0.503795 H\n0.213739 0.268826 0.003795 H\n0.496205 0.786261 0.768826 H\n0.996205 0.713739 0.231174 H\n0.503795 0.286261 0.731174 H\n0.003795 0.213739 0.268826 H\n0.574786 0.695704 0.026760 H\n0.425214 0.195704 0.473240 H\n0.925214 0.304296 0.526760 H\n0.074786 0.804296 0.973240 H\n0.026760 0.574786 0.695704 H\n0.473240 0.425214 0.195704 H\n0.526760 0.925214 0.304296 H\n0.973240 0.074786 0.804296 H\n0.695704 0.026760 0.574786 H\n0.195704 0.473240 0.425214 H\n0.304296 0.526760 0.925214 H\n0.804296 0.973240 0.074786 H\n0.425214 0.304296 0.973240 H\n0.574786 0.804296 0.526760 H\n0.074786 0.695704 0.473240 H\n0.925214 0.195704 0.026760 H\n0.973240 0.425214 0.304296 H\n0.526760 0.574786 0.804296 H\n0.473240 0.074786 0.695704 H\n0.026760 0.925214 0.195704 H\n0.304296 0.973240 0.425214 H\n0.804296 0.526760 0.574786 H\n0.695704 0.473240 0.074786 H\n0.195704 0.026760 0.925214 H\n0.443779 0.708381 0.023293 H\n0.556221 0.208381 0.476707 H\n0.056221 0.291619 0.523293 H\n0.943779 0.791619 0.976707 H\n0.023293 0.443779 0.708381 H\n0.476707 0.556221 0.208381 H\n0.523293 0.056221 0.291619 H\n0.976707 0.943779 0.791619 H\n0.708381 0.023293 0.443779 H\n0.208381 0.476707 0.556221 H\n0.291619 0.523293 0.056221 H\n0.791619 0.976707 0.943779 H\n0.556221 0.291619 0.976707 H\n0.443779 0.791619 0.523293 H\n0.943779 0.708381 0.476707 H\n0.056221 0.208381 0.023293 H\n0.976707 0.556221 0.291619 H\n0.523293 0.443779 0.791619 H\n0.476707 0.943779 0.708381 H\n0.023293 0.056221 0.208381 H\n0.291619 0.976707 0.556221 H\n0.791619 0.523293 0.443779 H\n0.708381 0.476707 0.943779 H\n0.208381 0.023293 0.056221 H\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.181559 0.818441 0.318441 S\n0.818441 0.318441 0.181559 S\n0.318441 0.181559 0.818441 S\n0.681559 0.681559 0.681559 S\n0.818441 0.181559 0.681559 S\n0.181559 0.681559 0.818441 S\n0.681559 0.818441 0.181559 S\n0.318441 0.318441 0.318441 S\n0.250808 0.749192 0.249192 O\n0.749192 0.249192 0.250808 O\n0.249192 0.250808 0.749192 O\n0.750808 0.750808 0.750808 O\n0.749192 0.250808 0.750808 O\n0.250808 0.750808 0.749192 O\n0.750808 0.749192 0.250808 O\n0.249192 0.249192 0.249192 O\n0.069897 0.822978 0.274156 O\n0.930103 0.322978 0.225844 O\n0.430103 0.177022 0.774156 O\n0.569897 0.677022 0.725844 O\n0.274156 0.069897 0.822978 O\n0.225844 0.930103 0.322978 O\n0.774156 0.430103 0.177022 O\n0.725844 0.569897 0.677022 O\n0.822978 0.274156 0.069897 O\n0.322978 0.225844 0.930103 O\n0.177022 0.774156 0.430103 O\n0.677022 0.725844 0.569897 O\n0.930103 0.177022 0.725844 O\n0.069897 0.677022 0.774156 O\n0.569897 0.822978 0.225844 O\n0.430103 0.322978 0.274156 O\n0.725844 0.930103 0.177022 O\n0.774156 0.069897 0.677022 O\n0.225844 0.569897 0.822978 O\n0.274156 0.430103 0.322978 O\n0.177022 0.725844 0.930103 O\n0.677022 0.774156 0.069897 O\n0.822978 0.225844 0.569897 O\n0.322978 0.274156 0.430103 O\n0.210848 0.546989 0.149448 O\n0.789152 0.046989 0.350552 O\n0.289152 0.453011 0.649448 O\n0.710848 0.953011 0.850552 O\n0.149448 0.210848 0.546989 O\n0.350552 0.789152 0.046989 O\n0.649448 0.289152 0.453011 O\n0.850552 0.710848 0.953011 O\n0.546989 0.149448 0.210848 O\n0.046989 0.350552 0.789152 O\n0.453011 0.649448 0.289152 O\n0.953011 0.850552 0.710848 O\n0.789152 0.453011 0.850552 O\n0.210848 0.953011 0.649448 O\n0.710848 0.546989 0.350552 O\n0.289152 0.046989 0.149448 O\n0.850552 0.789152 0.453011 O\n0.649448 0.210848 0.953011 O\n0.350552 0.710848 0.546989 O\n0.149448 0.289152 0.046989 O\n0.453011 0.850552 0.789152 O\n0.953011 0.649448 0.210848 O\n0.546989 0.350552 0.710848 O\n0.046989 0.149448 0.289152 O\n0.507776 0.664731 0.994560 O\n0.492224 0.164731 0.505440 O\n0.992224 0.335269 0.494560 O\n0.007776 0.835269 0.005440 O\n0.994560 0.507776 0.664731 O\n0.505440 0.492224 0.164731 O\n0.494560 0.992224 0.335269 O\n0.005440 0.007776 0.835269 O\n0.664731 0.994560 0.507776 O\n0.164731 0.505440 0.492224 O\n0.335269 0.494560 0.992224 O\n0.835269 0.005440 0.007776 O\n0.492224 0.335269 0.005440 O\n0.507776 0.835269 0.494560 O\n0.007776 0.664731 0.505440 O\n0.992224 0.164731 0.994560 O\n0.005440 0.492224 0.335269 O\n0.494560 0.507776 0.835269 O\n0.505440 0.007776 0.664731 O\n0.994560 0.992224 0.164731 O\n0.335269 0.005440 0.492224 O\n0.835269 0.494560 0.507776 O\n0.664731 0.505440 0.007776 O\n0.164731 0.994560 0.992224 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"H",
"Rh",
"S",
"O"
],
"chemical_system": "Cs-H-O-Rh-S",
"density": 2.223114191808381,
"density_atomic": 0.09976712467232024,
"volume": 1924.481642932115,
"volume_molar": 6.0361975748819034,
"formula_full": "Cs4 H96 Rh4 S8 O80",
"formula_reduced": "CsH24Rh(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1059.29769458,
"energy_per_atom": -5.517175492604167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1004.33769458,
"band_gap": 2.8625,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.408000Z",
"spacegroup": 205
},
{
"id": "mp-1198619",
"created_at": "2022-09-04T14:39:43.092085Z",
"structure_string": "V16 Ag16 I32 O128\n1.0\n0.000000 10.902387 0.000000\n0.000000 0.000000 14.153317\n18.428205 0.000000 0.000000\nV Ag I O\n16 16 32 128\ndirect\n0.731880 0.758730 0.391429 V\n0.768120 0.758730 0.108571 V\n0.268120 0.741270 0.891429 V\n0.231880 0.741270 0.608571 V\n0.268120 0.241270 0.608571 V\n0.231880 0.241270 0.891429 V\n0.731880 0.258730 0.108571 V\n0.768120 0.258730 0.391429 V\n0.736255 0.002546 0.389554 V\n0.763745 0.002546 0.110446 V\n0.263746 0.497454 0.889554 V\n0.236255 0.497454 0.610446 V\n0.263746 0.997454 0.610446 V\n0.236255 0.997454 0.889554 V\n0.736255 0.502546 0.110446 V\n0.763745 0.502546 0.389554 V\n0.254337 0.512290 0.366388 Ag\n0.245663 0.512290 0.133612 Ag\n0.745663 0.987710 0.866388 Ag\n0.754337 0.987710 0.633612 Ag\n0.745663 0.487710 0.633612 Ag\n0.754337 0.487710 0.866388 Ag\n0.254337 0.012290 0.133612 Ag\n0.245663 0.012290 0.366388 Ag\n0.263036 0.742290 0.359914 Ag\n0.236964 0.742290 0.140086 Ag\n0.736964 0.757710 0.859914 Ag\n0.763036 0.757710 0.640086 Ag\n0.736964 0.257710 0.640086 Ag\n0.763036 0.257710 0.859914 Ag\n0.263036 0.242290 0.140086 Ag\n0.236964 0.242290 0.359914 Ag\n0.012153 0.623609 0.287032 I\n0.487847 0.623609 0.212968 I\n0.987847 0.876391 0.787032 I\n0.512153 0.876391 0.712968 I\n0.987847 0.376391 0.712968 I\n0.512153 0.376391 0.787032 I\n0.012153 0.123609 0.212968 I\n0.487847 0.123609 0.287032 I\n0.499143 0.623243 0.487069 I\n0.000857 0.623243 0.012931 I\n0.500857 0.876757 0.987069 I\n-0.000857 0.876757 0.512931 I\n0.500857 0.376757 0.512931 I\n-0.000857 0.376757 0.987069 I\n0.499143 0.123243 0.012931 I\n0.000857 0.123243 0.487069 I\n0.980602 0.877508 0.294742 I\n0.519398 0.877508 0.205258 I\n0.019398 0.622492 0.794742 I\n0.480602 0.622492 0.705258 I\n0.019398 0.122492 0.705258 I\n0.480602 0.122492 0.794742 I\n0.980602 0.377508 0.205258 I\n0.519398 0.377508 0.294742 I\n0.542119 0.125351 0.516550 I\n0.957881 0.125351 0.983450 I\n0.457881 0.374649 0.016550 I\n0.042119 0.374649 0.483450 I\n0.457881 0.874649 0.483450 I\n0.042119 0.874649 0.016550 I\n0.542119 0.625351 0.983450 I\n0.957881 0.625351 0.516550 I\n0.076258 0.621665 0.379687 O\n0.423742 0.621665 0.120313 O\n0.923742 0.878335 0.879687 O\n0.576258 0.878335 0.620313 O\n0.923742 0.378335 0.620313 O\n0.576258 0.378335 0.879687 O\n0.076258 0.121665 0.120313 O\n0.423742 0.121665 0.379687 O\n0.105993 0.726465 0.256420 O\n0.394007 0.726465 0.243580 O\n0.894007 0.773535 0.756420 O\n0.605993 0.773535 0.743580 O\n0.894007 0.273535 0.743580 O\n0.605993 0.273535 0.756420 O\n0.105993 0.226465 0.243580 O\n0.394007 0.226465 0.256420 O\n0.105658 0.525368 0.250654 O\n0.394342 0.525368 0.249346 O\n0.894342 0.974632 0.750654 O\n0.605658 0.974632 0.749346 O\n0.894342 0.474632 0.749346 O\n0.605658 0.474632 0.750654 O\n0.105658 0.025368 0.249346 O\n0.394342 0.025368 0.250654 O\n0.420351 0.621274 0.400074 O\n0.079649 0.621274 0.099926 O\n0.579649 0.878726 0.900074 O\n0.920351 0.878726 0.599926 O\n0.579649 0.378726 0.599926 O\n0.920351 0.378726 0.900074 O\n0.420351 0.121274 0.099926 O\n0.079649 0.121274 0.400074 O\n0.614376 0.527009 0.475633 O\n0.885624 0.527009 0.024367 O\n0.385624 0.972991 0.975633 O\n0.114376 0.972991 0.524367 O\n0.385624 0.472991 0.524367 O\n0.114376 0.472991 0.975633 O\n0.614376 0.027009 0.024367 O\n0.885624 0.027009 0.475633 O\n0.607185 0.727159 0.468181 O\n0.892815 0.727159 0.031819 O\n0.392815 0.772841 0.968181 O\n0.107185 0.772841 0.531819 O\n0.392815 0.272841 0.531819 O\n0.107185 0.272841 0.968181 O\n0.607185 0.227159 0.031819 O\n0.892815 0.227159 0.468181 O\n0.889896 0.776319 0.334990 O\n0.610104 0.776319 0.165010 O\n0.110104 0.723681 0.834990 O\n0.389896 0.723681 0.665010 O\n0.110104 0.223681 0.665010 O\n0.389896 0.223681 0.834990 O\n0.889896 0.276319 0.165010 O\n0.610104 0.276319 0.334990 O\n0.876832 0.974817 0.326081 O\n0.623168 0.974817 0.173919 O\n0.123168 0.525183 0.826081 O\n0.376832 0.525183 0.673919 O\n0.123168 0.025183 0.673919 O\n0.376832 0.025183 0.826081 O\n0.876832 0.474817 0.173919 O\n0.623168 0.474817 0.326081 O\n0.097708 0.881704 0.365636 O\n0.402292 0.881704 0.134364 O\n0.902292 0.618296 0.865636 O\n0.597708 0.618296 0.634364 O\n0.902292 0.118296 0.634364 O\n0.597708 0.118296 0.865636 O\n0.097708 0.381704 0.134364 O\n0.402292 0.381704 0.365636 O\n0.634827 0.226346 0.485248 O\n0.865173 0.226346 0.014752 O\n0.365173 0.273654 0.985248 O\n0.134827 0.273654 0.514752 O\n0.365173 0.773654 0.514752 O\n0.134827 0.773654 0.985248 O\n0.634827 0.726346 0.014752 O\n0.865173 0.726346 0.485248 O\n0.608017 0.119961 0.607496 O\n0.891983 0.119961 0.892504 O\n0.391983 0.380039 0.107496 O\n0.108017 0.380039 0.392504 O\n0.391983 0.880038 0.392504 O\n0.108017 0.880038 0.107496 O\n0.608017 0.619962 0.892504 O\n0.891983 0.619962 0.607496 O\n0.629313 0.020830 0.478218 O\n0.870687 0.020830 0.021782 O\n0.370687 0.479170 0.978218 O\n0.129313 0.479170 0.521782 O\n0.370687 0.979170 0.521782 O\n0.129313 0.979170 0.978218 O\n0.629313 0.520830 0.021782 O\n0.870687 0.520830 0.478218 O\n0.624208 0.979735 0.331402 O\n0.875792 0.979735 0.168598 O\n0.375792 0.520265 0.831402 O\n0.124208 0.520265 0.668598 O\n0.375792 0.020265 0.668598 O\n0.124208 0.020265 0.831402 O\n0.624208 0.479735 0.168598 O\n0.875792 0.479735 0.331402 O\n0.744881 0.126694 0.376322 O\n0.755119 0.126694 0.123678 O\n0.255119 0.373306 0.876322 O\n0.244881 0.373306 0.623678 O\n0.255119 0.873306 0.623678 O\n0.244881 0.873306 0.876322 O\n0.744881 0.626694 0.123678 O\n0.755119 0.626694 0.376322 O\n0.750091 0.875818 0.428749 O\n0.749909 0.875818 0.071251 O\n0.249909 0.624182 0.928749 O\n0.250091 0.624182 0.571251 O\n0.249909 0.124182 0.571251 O\n0.250091 0.124182 0.928749 O\n0.750091 0.375818 0.071251 O\n0.749909 0.375818 0.428749 O\n0.637421 0.777449 0.324043 O\n0.862579 0.777449 0.175957 O\n0.362579 0.722551 0.824043 O\n0.137421 0.722551 0.675957 O\n0.362579 0.222551 0.675957 O\n0.137421 0.222551 0.824043 O\n0.637421 0.277449 0.175957 O\n0.862579 0.277449 0.324043 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"V",
"Ag",
"I",
"O"
],
"chemical_system": "Ag-I-O-V",
"density": 5.05118618817921,
"density_atomic": 0.0675209223071948,
"volume": 2843.563053337338,
"volume_molar": 8.918925503715018,
"formula_full": "V16 Ag16 I32 O128",
"formula_reduced": "VAg(IO4)2",
"formula_anonymous": "ABC2D8",
"energy": -1098.05427105,
"energy_per_atom": -5.7190326617187495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -982.91827105,
"band_gap": 1.4028999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0048938,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.113000Z",
"spacegroup": 56
},
{
"id": "mp-680356",
"created_at": "2022-09-04T14:46:19.974977Z",
"structure_string": "Zr8 N48 O136\n1.0\n-6.989454 6.989454 13.381941\n6.989454 -6.989454 13.381941\n6.989454 6.989454 -13.381941\nZr N O\n8 48 136\ndirect\n0.283462 0.955096 0.569267 Zr\n0.114170 0.285805 0.069267 Zr\n0.214195 0.783462 0.828366 Zr\n0.716538 0.044904 0.430733 Zr\n0.455096 0.385830 0.671634 Zr\n0.544904 0.614170 0.328366 Zr\n0.885830 0.714195 0.930733 Zr\n0.785805 0.216538 0.171634 Zr\n0.506506 0.326347 0.513740 N\n0.883606 0.119908 0.048351 N\n0.717325 0.545725 0.465279 N\n0.419554 0.747954 0.965279 N\n0.350872 0.466633 0.073965 N\n0.380092 0.928443 0.763698 N\n0.223093 0.149128 0.615761 N\n0.045725 0.080446 0.828400 N\n0.107332 0.723093 0.573965 N\n0.926602 0.102888 0.550101 N\n0.492766 0.006506 0.680159 N\n0.711187 0.357616 0.491686 N\n0.580446 0.252046 0.034721 N\n0.493494 0.673653 0.486260 N\n0.280498 0.788813 0.146428 N\n0.776907 0.850872 0.384239 N\n0.826347 0.812607 0.819841 N\n0.719502 0.211187 0.853572 N\n0.142384 0.134070 0.353572 N\n0.954275 0.919554 0.171600 N\n0.335254 0.383606 0.263698 N\n0.247954 0.782675 0.328400 N\n0.123499 0.573398 0.676286 N\n0.687393 0.007234 0.013740 N\n0.947214 0.623499 0.050101 N\n0.507234 0.993494 0.319841 N\n0.052786 0.376501 0.949899 N\n0.312607 0.992766 0.986260 N\n0.571557 0.835254 0.451649 N\n0.619908 0.071557 0.236302 N\n0.397112 0.447214 0.823714 N\n0.857616 0.865930 0.646428 N\n0.173653 0.187393 0.180159 N\n0.876501 0.426602 0.323714 N\n0.966633 0.392668 0.115761 N\n0.634070 0.780498 0.991686 N\n0.073398 0.897112 0.449899 N\n0.602888 0.552786 0.176286 N\n0.649128 0.533367 0.926035 N\n0.288813 0.642384 0.508314 N\n0.892668 0.276907 0.426035 N\n0.033367 0.607332 0.884239 N\n0.282675 0.454275 0.534721 N\n0.664746 0.616394 0.736302 N\n0.752046 0.217325 0.671600 N\n0.428443 0.164746 0.548351 N\n0.365930 0.219502 0.008314 N\n0.116394 0.880092 0.951649 N\n0.803808 0.766074 0.358962 O\n0.944846 0.303808 0.537734 O\n0.628478 0.525027 0.109356 O\n0.376617 0.021390 0.789455 O\n0.268065 0.412838 0.289455 O\n0.754150 0.882394 0.318434 O\n0.284187 0.201962 0.912410 O\n0.915671 0.519122 0.390644 O\n0.640663 0.917340 0.945980 O\n0.059183 0.710525 0.978923 O\n0.701962 0.289551 0.917775 O\n0.447079 0.910592 0.612902 O\n0.423517 0.619999 0.356609 O\n0.551299 0.767219 0.899484 O\n0.298038 0.710449 0.082225 O\n0.904045 0.343375 0.255277 O\n0.291555 0.300066 0.139588 O\n0.851232 0.595955 0.939330 O\n0.084329 0.480878 0.609356 O\n0.242423 0.769727 0.393268 O\n0.763391 0.066908 0.143391 O\n0.899348 0.087178 0.597642 O\n0.428978 0.430649 0.348315 O\n0.128224 0.215813 0.417775 O\n0.974973 0.584329 0.103451 O\n0.231602 0.080260 0.521077 O\n0.236609 0.933092 0.856609 O\n0.582660 0.028640 0.723322 O\n0.632265 0.348184 0.399484 O\n0.999015 0.117997 0.882634 O\n0.063960 0.435716 0.181566 O\n0.848184 0.948701 0.715920 O\n0.582334 0.080663 0.151685 O\n0.650845 0.257577 0.027304 O\n0.417340 0.971360 0.276678 O\n0.055154 0.696192 0.462266 O\n0.267219 0.867735 0.215920 O\n0.196192 0.233926 0.641038 O\n0.359337 0.082659 0.054020 O\n0.210525 0.731602 0.651342 O\n0.148768 0.404045 0.060670 O\n0.478610 0.768065 0.355227 O\n0.789551 0.371776 0.587590 O\n0.348033 0.208445 0.508511 O\n0.264637 0.883619 0.382634 O\n0.791072 0.518608 0.530969 O\n0.616381 0.499015 0.381018 O\n0.156625 0.911902 0.560670 O\n0.383619 0.500985 0.618982 O\n0.580663 0.928978 0.498329 O\n0.789475 0.268398 0.348658 O\n0.433092 0.076483 0.696483 O\n0.521390 0.231935 0.644773 O\n0.576483 0.380001 0.643391 O\n0.412822 0.510464 0.812170 O\n0.119999 0.263391 0.196483 O\n0.025027 0.415671 0.896549 O\n0.930649 0.082334 0.001671 O\n0.587178 0.489536 0.187830 O\n0.731935 0.587162 0.710545 O\n0.123541 0.150845 0.893268 O\n0.981392 0.012361 0.272464 O\n0.708445 0.699934 0.860412 O\n0.199934 0.839522 0.991489 O\n0.843375 0.088098 0.439330 O\n0.339522 0.848033 0.639588 O\n0.528640 0.305317 0.445980 O\n0.571022 0.569351 0.651685 O\n0.623383 0.978610 0.210545 O\n0.733926 0.592888 0.037734 O\n0.512361 0.739897 0.030969 O\n0.757577 0.230273 0.606732 O\n0.907112 0.444846 0.141038 O\n0.768398 0.919740 0.478923 O\n0.797690 0.834177 0.887098 O\n0.010464 0.698294 0.097642 O\n0.880001 0.736609 0.803517 O\n0.208928 0.481392 0.469031 O\n0.018608 0.987639 0.727536 O\n0.871776 0.784187 0.582225 O\n0.371522 0.474973 0.890644 O\n0.410592 0.297690 0.463513 O\n0.334177 0.947079 0.036487 O\n0.419740 0.440817 0.151342 O\n0.989536 0.301706 0.902358 O\n0.198294 0.600652 0.687830 O\n0.245850 0.117606 0.681566 O\n0.210449 0.628224 0.412410 O\n0.660478 0.151967 0.360412 O\n0.367735 0.651816 0.600516 O\n0.419337 0.071022 0.501671 O\n0.732781 0.132265 0.784080 O\n0.019122 0.128478 0.603451 O\n0.266074 0.407112 0.962266 O\n0.935716 0.254150 0.371756 O\n0.471360 0.694683 0.554020 O\n0.000985 0.882003 0.117366 O\n0.800066 0.160478 0.008511 O\n0.589408 0.702310 0.536487 O\n0.069351 0.917666 0.998329 O\n0.448701 0.232781 0.100516 O\n0.487639 0.260103 0.969031 O\n0.665823 0.052921 0.963513 O\n0.349155 0.742423 0.972696 O\n0.940817 0.289475 0.021077 O\n0.269727 0.376459 0.527304 O\n0.100652 0.912822 0.402358 O\n0.382003 0.764637 0.881018 O\n0.202310 0.165823 0.112902 O\n0.760103 0.291072 0.772464 O\n0.980878 0.871522 0.396549 O\n0.580260 0.559183 0.848658 O\n0.566908 0.923517 0.303517 O\n0.411902 0.351232 0.755277 O\n0.617997 0.235363 0.118982 O\n0.552921 0.089408 0.387098 O\n0.092888 0.555154 0.858962 O\n0.730273 0.623541 0.472696 O\n0.801706 0.399348 0.312170 O\n0.805317 0.859337 0.776678 O\n0.382394 0.563960 0.128244 O\n0.239897 0.708928 0.227536 O\n0.064284 0.745850 0.628244 O\n0.194683 0.140663 0.223322 O\n0.417666 0.919337 0.848315 O\n0.735363 0.116381 0.617366 O\n0.936040 0.564284 0.818434 O\n0.651967 0.791555 0.491489 O\n0.912838 0.123383 0.144773 O\n0.715813 0.798038 0.087590 O\n0.087162 0.876617 0.855227 O\n0.095955 0.656625 0.744723 O\n0.876459 0.849155 0.106732 O\n0.588098 0.648768 0.244723 O\n0.151816 0.051299 0.284080 O\n0.617606 0.436040 0.871756 O\n",
"nsites": 192,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 2.2721014232178294,
"density_atomic": 0.07342359158603902,
"volume": 2614.9633360690495,
"volume_molar": 8.20191525627448,
"formula_full": "Zr8 N48 O136",
"formula_reduced": "ZrN6O17",
"formula_anonymous": "AB6C17",
"energy": -1352.86205296,
"energy_per_atom": -7.046156525833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1259.43005296,
"band_gap": 3.2319,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0199406,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.916000Z",
"spacegroup": 88
}
]
}