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=12093",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12091",
"results": [
{
"id": "mp-740758",
"created_at": "2022-09-04T14:48:01.619959Z",
"structure_string": "H8 Os16 Pt4 C60 O60\n1.0\n8.975831 0.000000 0.000000\n0.000000 13.465683 0.000000\n0.000000 0.311284 20.511188\nH Os Pt C O\n8 16 4 60 60\ndirect\n0.664183 0.149937 0.187328 H\n0.164183 0.850063 0.312672 H\n0.335817 0.850063 0.812672 H\n0.835817 0.149937 0.687328 H\n0.737076 0.330859 0.198775 H\n0.237076 0.669141 0.301225 H\n0.262924 0.669141 0.801225 H\n0.762924 0.330859 0.698775 H\n0.498939 0.157220 0.132765 Os\n0.998939 0.842780 0.367235 Os\n0.501061 0.842780 0.867235 Os\n0.001061 0.157220 0.632765 Os\n0.600487 0.365297 0.133985 Os\n0.100487 0.634703 0.366015 Os\n0.399513 0.634703 0.866015 Os\n0.899513 0.365297 0.633985 Os\n0.655517 0.238759 0.253022 Os\n0.155517 0.761241 0.246978 Os\n0.344483 0.761241 0.746978 Os\n0.844483 0.238759 0.753022 Os\n0.736090 0.220337 0.041890 Os\n0.236090 0.779663 0.458110 Os\n0.263910 0.779663 0.958110 Os\n0.763910 0.220337 0.541890 Os\n0.372205 0.299090 0.218836 Pt\n0.872205 0.700910 0.281164 Pt\n0.627795 0.700910 0.781164 Pt\n0.127795 0.299090 0.718836 Pt\n0.306284 0.302127 0.307301 C\n0.806284 0.697873 0.192699 C\n0.693716 0.697873 0.692699 C\n0.193716 0.302127 0.807301 C\n0.197387 0.337048 0.170845 C\n0.697387 0.662952 0.329155 C\n0.802613 0.662952 0.829155 C\n0.302613 0.337048 0.670845 C\n0.358749 0.094785 0.191199 C\n0.858749 0.905215 0.308801 C\n0.641251 0.905215 0.808801 C\n0.141251 0.094785 0.691199 C\n0.353805 0.177200 0.065814 C\n0.853805 0.822800 0.434186 C\n0.646195 0.822800 0.934186 C\n0.146195 0.177200 0.565814 C\n0.559536 0.032385 0.100116 C\n0.059536 0.967615 0.399884 C\n0.440464 0.967615 0.899884 C\n0.940464 0.032385 0.600116 C\n0.538545 0.467195 0.192043 C\n0.038545 0.532805 0.307957 C\n0.461455 0.532805 0.807957 C\n0.961455 0.467195 0.692043 C\n0.461406 0.411817 0.070935 C\n0.961406 0.588183 0.429065 C\n0.538594 0.588183 0.929065 C\n0.038594 0.411817 0.570935 C\n0.764051 0.440048 0.099185 C\n0.264051 0.559952 0.400815 C\n0.235949 0.559952 0.900815 C\n0.735949 0.440048 0.599185 C\n0.853975 0.192845 0.271759 C\n0.353975 0.807155 0.228241 C\n0.146025 0.807155 0.728241 C\n0.646025 0.192845 0.771759 C\n0.671982 0.341523 0.315656 C\n0.171982 0.658477 0.184344 C\n0.328018 0.658477 0.684344 C\n0.828018 0.341523 0.815656 C\n0.563598 0.148862 0.313781 C\n0.063598 0.851138 0.186219 C\n0.436402 0.851138 0.686219 C\n0.936402 0.148862 0.813781 C\n0.872892 0.171637 0.108566 C\n0.372892 0.828363 0.391434 C\n0.127108 0.828363 0.891434 C\n0.627108 0.171637 0.608566 C\n0.589568 0.270698 0.979392 C\n0.089568 0.729302 0.520608 C\n0.410432 0.729302 0.020608 C\n0.910432 0.270698 0.479392 C\n0.893684 0.295727 0.002323 C\n0.393684 0.704273 0.497677 C\n0.106316 0.704273 0.997677 C\n0.606316 0.295727 0.502323 C\n0.766942 0.104023 0.992049 C\n0.266942 0.895977 0.507951 C\n0.233058 0.895977 0.007951 C\n0.733058 0.104023 0.492049 C\n0.262834 0.301065 0.360421 O\n0.762834 0.698935 0.139579 O\n0.737166 0.698935 0.639579 O\n0.237166 0.301065 0.860421 O\n0.091228 0.358598 0.142107 O\n0.591228 0.641402 0.357893 O\n0.908772 0.641402 0.857893 O\n0.408772 0.358598 0.642107 O\n0.276566 0.045598 0.221604 O\n0.776566 0.954402 0.278396 O\n0.723434 0.954402 0.778396 O\n0.223434 0.045598 0.721604 O\n0.263399 0.192866 0.026181 O\n0.763399 0.807134 0.473819 O\n0.736601 0.807134 0.973819 O\n0.236601 0.192866 0.526181 O\n0.590545 0.953136 0.082165 O\n0.090545 0.046864 0.417835 O\n0.409455 0.046864 0.917835 O\n0.909455 0.953136 0.582165 O\n0.514059 0.537004 0.223447 O\n0.014059 0.462996 0.276553 O\n0.485941 0.462996 0.776553 O\n0.985941 0.537004 0.723447 O\n0.369031 0.442571 0.036304 O\n0.869031 0.557429 0.463696 O\n0.630969 0.557429 0.963696 O\n0.130969 0.442571 0.536304 O\n0.862010 0.490734 0.082538 O\n0.362010 0.509266 0.417462 O\n0.137990 0.509266 0.917462 O\n0.637990 0.490734 0.582538 O\n0.970666 0.164942 0.288804 O\n0.470666 0.835058 0.211196 O\n0.029334 0.835058 0.711196 O\n0.529334 0.164942 0.788804 O\n0.688346 0.406141 0.351653 O\n0.188346 0.593859 0.148347 O\n0.311654 0.593859 0.648347 O\n0.811654 0.406141 0.851653 O\n0.503379 0.097875 0.351372 O\n0.003379 0.902125 0.148628 O\n0.496621 0.902125 0.648628 O\n0.996621 0.097875 0.851372 O\n0.963423 0.139788 0.143162 O\n0.463423 0.860212 0.356838 O\n0.036577 0.860212 0.856838 O\n0.536577 0.139788 0.643162 O\n0.511224 0.300032 0.938613 O\n0.011224 0.699968 0.561387 O\n0.488776 0.699968 0.061387 O\n0.988776 0.300032 0.438613 O\n0.993180 0.337619 0.978326 O\n0.493180 0.662381 0.521674 O\n0.006820 0.662381 0.021674 O\n0.506820 0.337619 0.478326 O\n0.788119 0.034230 0.960474 O\n0.288119 0.965770 0.539526 O\n0.211881 0.965770 0.039526 O\n0.711881 0.034230 0.460474 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"H",
"Os",
"Pt",
"C",
"O"
],
"chemical_system": "C-H-O-Os-Pt",
"density": 3.6924825112159487,
"density_atomic": 0.059699108642817245,
"volume": 2479.0989909998725,
"volume_molar": 10.087488568767032,
"formula_full": "H8 Os16 Pt4 C60 O60",
"formula_reduced": "H2Os4Pt(CO)15",
"formula_anonymous": "AB2C4D15E15",
"energy": -1212.31836716,
"energy_per_atom": -8.191340318648649,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1171.09836716,
"band_gap": 1.8919,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.009017,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.469000Z",
"spacegroup": 14
},
{
"id": "mp-556567",
"created_at": "2022-09-04T14:39:15.790314Z",
"structure_string": "Ba4 H64 C16 S16 N8 O40\n1.0\n8.171641 0.000000 0.000000\n0.000000 8.313482 0.000000\n0.000000 4.785502 23.410974\nBa H C S N O\n4 64 16 16 8 40\ndirect\n0.314302 0.123593 0.067353 Ba\n0.685698 0.876407 0.932647 Ba\n0.814302 0.876407 0.432647 Ba\n0.185698 0.123593 0.567353 Ba\n0.089484 0.092375 0.805851 H\n0.228678 0.017676 0.434731 H\n0.763086 0.433929 0.247933 H\n0.282649 0.502109 0.184184 H\n0.212977 0.750929 0.926039 H\n0.259373 0.534528 0.938782 H\n0.905128 0.096619 0.763666 H\n0.601247 0.844238 0.085030 H\n0.910516 0.907625 0.194149 H\n0.497789 0.606416 0.871380 H\n0.094872 0.903381 0.236334 H\n0.736914 0.433929 0.747933 H\n0.002211 0.606416 0.371380 H\n0.101247 0.155762 0.414970 H\n0.602168 0.930763 0.767377 H\n0.712977 0.249071 0.573961 H\n0.067446 0.442068 0.738834 H\n0.567446 0.557932 0.761166 H\n0.728678 0.982324 0.065269 H\n0.029416 0.522187 0.122303 H\n0.263086 0.566071 0.252067 H\n0.430397 0.684456 0.660422 H\n0.502211 0.393584 0.128620 H\n0.066880 0.604649 0.961877 H\n0.638077 0.644503 0.640663 H\n0.997789 0.393584 0.628620 H\n0.217351 0.502109 0.684184 H\n0.621469 0.252402 0.155218 H\n0.861923 0.644503 0.140663 H\n0.932554 0.557932 0.261166 H\n0.236914 0.566071 0.752067 H\n0.740627 0.465472 0.061218 H\n0.566880 0.395351 0.538123 H\n0.970584 0.477813 0.877697 H\n0.410516 0.092375 0.305851 H\n0.102168 0.069237 0.732623 H\n0.433120 0.604649 0.461877 H\n0.361923 0.355497 0.359337 H\n0.771322 0.982324 0.565269 H\n0.398753 0.155762 0.914970 H\n0.397832 0.069237 0.232623 H\n0.405128 0.903381 0.736334 H\n0.878531 0.252402 0.655218 H\n0.930397 0.315544 0.839578 H\n0.787023 0.249071 0.073961 H\n0.287023 0.750929 0.426039 H\n0.138077 0.355497 0.859337 H\n0.271322 0.017676 0.934731 H\n0.759373 0.465472 0.561218 H\n0.898753 0.844238 0.585030 H\n0.717351 0.497891 0.815816 H\n0.933120 0.395351 0.038123 H\n0.529416 0.477813 0.377697 H\n0.121469 0.747598 0.344782 H\n0.594872 0.096619 0.263666 H\n0.897832 0.930763 0.267377 H\n0.470584 0.522187 0.622303 H\n0.069603 0.684456 0.160422 H\n0.589484 0.907625 0.694149 H\n0.240627 0.534528 0.438782 H\n0.569603 0.315544 0.339578 H\n0.782649 0.497891 0.315816 H\n0.432554 0.442068 0.238834 H\n0.378531 0.747598 0.844782 H\n0.528353 0.954863 0.728347 C\n0.991615 0.643655 0.128734 C\n0.847604 0.460681 0.280407 C\n0.196953 0.632386 0.954963 C\n0.491615 0.356345 0.371266 C\n0.152396 0.539319 0.719593 C\n0.652396 0.460681 0.780407 C\n0.471647 0.045137 0.271653 C\n0.971647 0.954863 0.228347 C\n0.508385 0.643655 0.628734 C\n0.008385 0.356345 0.871266 C\n0.803047 0.367614 0.045037 C\n0.028353 0.045137 0.771653 C\n0.347604 0.539319 0.219593 C\n0.696953 0.367614 0.545037 C\n0.303047 0.632386 0.454963 C\n0.211462 0.640649 0.521512 S\n0.483546 0.788412 0.563845 S\n0.509369 0.170272 0.704361 S\n0.535878 0.280726 0.807278 S\n0.990631 0.170272 0.204361 S\n0.711462 0.359351 0.978488 S\n0.009369 0.829728 0.795639 S\n0.035878 0.719274 0.692722 S\n0.490631 0.829728 0.295639 S\n0.964122 0.280726 0.307278 S\n0.983546 0.211588 0.936155 S\n0.016454 0.788412 0.063845 S\n0.788538 0.359351 0.478488 S\n0.464122 0.719274 0.192722 S\n0.288538 0.640649 0.021512 S\n0.516454 0.211588 0.436155 S\n0.204206 0.790670 0.044607 N\n0.704206 0.209330 0.455393 N\n0.429560 0.242932 0.755439 N\n0.295794 0.790670 0.544607 N\n0.929560 0.757068 0.744561 N\n0.795794 0.209330 0.955393 N\n0.570440 0.757068 0.244561 N\n0.070440 0.242932 0.255439 N\n0.486827 0.725641 0.862727 O\n0.259511 0.481729 0.059728 O\n0.609757 0.801521 0.342185 O\n0.079387 0.326120 0.348760 O\n0.740489 0.518271 0.940272 O\n0.013173 0.725641 0.362727 O\n0.390243 0.198479 0.657815 O\n0.325477 0.765762 0.310981 O\n0.884692 0.951827 0.559086 O\n0.674523 0.234238 0.689019 O\n0.115308 0.048173 0.440914 O\n0.759511 0.518271 0.440272 O\n0.384692 0.048173 0.940914 O\n0.513173 0.274359 0.137273 O\n0.902546 0.740841 0.022589 O\n0.987195 0.951659 0.076730 O\n0.174523 0.765762 0.810981 O\n0.579387 0.673880 0.151240 O\n0.849143 0.148759 0.331455 O\n0.420613 0.326120 0.848760 O\n0.150857 0.851241 0.668545 O\n0.920613 0.673880 0.651240 O\n0.097454 0.259159 0.977411 O\n0.012805 0.048341 0.923270 O\n0.615308 0.951827 0.059086 O\n0.040366 0.686232 0.511187 O\n0.825477 0.234238 0.189019 O\n0.240489 0.481729 0.559728 O\n0.402546 0.259159 0.477411 O\n0.890243 0.801521 0.842185 O\n0.597454 0.740841 0.522589 O\n0.459634 0.686232 0.011187 O\n0.109757 0.198479 0.157815 O\n0.487195 0.048341 0.423270 O\n0.349143 0.851241 0.168545 O\n0.512805 0.951659 0.576730 O\n0.540366 0.313768 0.988813 O\n0.650857 0.148759 0.831455 O\n0.959634 0.313768 0.488813 O\n0.986827 0.274359 0.637273 O\n",
"nsites": 148,
"nelements": 6,
"elements": [
"Ba",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "Ba-C-H-N-O-S",
"density": 2.1623670681942686,
"density_atomic": 0.09305720263074148,
"volume": 1590.4196109061647,
"volume_molar": 6.471439705636051,
"formula_full": "Ba4 H64 C16 S16 N8 O40",
"formula_reduced": "BaH16C4S4(NO5)2",
"formula_anonymous": "AB2C4D4E10F16",
"energy": -840.5374966200001,
"energy_per_atom": -5.679307409594595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -810.16949662,
"band_gap": 5.4501,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3534942,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.910000Z",
"spacegroup": 14
},
{
"id": "mp-1200371",
"created_at": "2022-09-04T14:48:31.360399Z",
"structure_string": "Ag2 H72 S16 N22 O36\n1.0\n-6.783972 6.783972 8.100722\n6.783972 -6.783972 8.100722\n6.783972 6.783972 -8.100722\nAg H S N O\n2 72 16 22 36\ndirect\n0.750000 0.250000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.223114 0.783698 0.434247 H\n0.400549 0.466302 0.939415 H\n0.349451 0.788866 0.565753 H\n0.526886 0.461134 0.060585 H\n0.211134 0.776886 0.560585 H\n0.533698 0.473114 0.934247 H\n0.216302 0.650549 0.439415 H\n0.538866 0.599451 0.065753 H\n0.976870 0.540419 0.560367 H\n0.769948 0.709581 0.936451 H\n0.980052 0.416503 0.439633 H\n0.773130 0.833497 0.063549 H\n0.583497 0.023130 0.563549 H\n0.290419 0.226870 0.060367 H\n0.459581 0.019948 0.436451 H\n0.166503 0.230052 0.939633 H\n0.987868 0.552657 0.438070 H\n0.635413 0.697343 0.935210 H\n0.114587 0.549797 0.561930 H\n0.762133 0.700203 0.064790 H\n0.450203 0.012133 0.564790 H\n0.302657 0.237868 0.938070 H\n0.447343 0.885413 0.435210 H\n0.299797 0.364587 0.061930 H\n0.817856 0.574653 0.750164 H\n0.925511 0.675347 0.743203 H\n0.824489 0.067692 0.249836 H\n0.932144 0.182308 0.256797 H\n0.932308 0.182144 0.756797 H\n0.324653 0.067856 0.250164 H\n0.425347 0.175511 0.243203 H\n0.817692 0.074489 0.749836 H\n0.957266 0.561338 0.772682 H\n0.961345 0.688662 0.895929 H\n0.788655 0.184584 0.227318 H\n0.792734 0.065416 0.104071 H\n0.815416 0.042734 0.604071 H\n0.311338 0.207266 0.272682 H\n0.438662 0.211345 0.395929 H\n0.934584 0.038655 0.727318 H\n0.994873 0.046772 0.479259 H\n0.182487 0.203228 0.448101 H\n0.567513 0.515613 0.520741 H\n0.755127 0.734387 0.551899 H\n0.484387 0.005127 0.051899 H\n0.796772 0.244873 0.979259 H\n0.953228 0.432487 0.948101 H\n0.265613 0.817513 0.020741 H\n0.923828 0.884817 0.385560 H\n0.250743 0.365183 0.539011 H\n0.499257 0.538268 0.614440 H\n0.826172 0.711732 0.460989 H\n0.461732 0.076172 0.960989 H\n0.634817 0.173828 0.885560 H\n0.115183 0.500743 0.039011 H\n0.288268 0.749257 0.114440 H\n0.079514 0.957186 0.449745 H\n0.242559 0.292814 0.622329 H\n0.507441 0.629769 0.550255 H\n0.670486 0.620231 0.377671 H\n0.370231 0.920486 0.877671 H\n0.707186 0.329514 0.949745 H\n0.042814 0.492559 0.122329 H\n0.379769 0.757441 0.050255 H\n0.031622 0.965990 0.560547 H\n0.344557 0.284010 0.565633 H\n0.405443 0.471076 0.439453 H\n0.718378 0.778924 0.434367 H\n0.528924 0.968378 0.934367 H\n0.715990 0.281622 0.060547 H\n0.034010 0.594557 0.065633 H\n0.221076 0.655443 0.939453 H\n0.971007 0.247011 0.546372 S\n0.049361 0.002989 0.223996 S\n0.700639 0.424635 0.453628 S\n0.778993 0.825365 0.776004 S\n0.575365 0.028993 0.276004 S\n0.997011 0.221007 0.046372 S\n0.752989 0.299361 0.723996 S\n0.174635 0.950639 0.953628 S\n0.099693 0.374178 0.755365 S\n0.131186 0.875822 0.225515 S\n0.618814 0.344329 0.244635 S\n0.650307 0.905671 0.774485 S\n0.655671 0.900307 0.274485 S\n0.124178 0.349693 0.255365 S\n0.625822 0.381186 0.725515 S\n0.094329 0.868814 0.744635 S\n0.250000 0.750000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.014726 0.514726 0.500000 N\n0.735274 0.735274 0.000000 N\n0.485274 0.985274 0.500000 N\n0.264726 0.264726 0.000000 N\n0.914046 0.625000 0.789046 N\n0.835954 0.125000 0.210954 N\n0.875000 0.085954 0.710954 N\n0.375000 0.164046 0.289046 N\n0.007866 0.964068 0.469343 N\n0.255275 0.285932 0.543798 N\n0.494725 0.538523 0.530657 N\n0.742134 0.711477 0.456202 N\n0.461477 0.992134 0.956202 N\n0.714068 0.257866 0.969343 N\n0.035932 0.505275 0.043798 N\n0.288523 0.744725 0.030657 N\n0.378347 0.125000 0.753347 N\n0.371653 0.625000 0.246653 N\n0.375000 0.621653 0.746653 N\n0.875000 0.628347 0.253347 N\n0.415367 0.192928 0.881697 O\n0.438769 0.057072 0.722439 O\n0.311231 0.533670 0.118303 O\n0.334633 0.716330 0.277561 O\n0.466330 0.584633 0.777561 O\n0.942928 0.665367 0.381697 O\n0.807072 0.688769 0.222439 O\n0.283670 0.561231 0.618303 O\n0.286070 0.125000 0.661070 O\n0.463930 0.625000 0.338930 O\n0.375000 0.713930 0.838930 O\n0.875000 0.536070 0.161070 O\n0.088269 0.499663 0.794147 O\n0.044485 0.750337 0.088607 O\n0.705515 0.294122 0.205853 O\n0.661731 0.955878 0.911393 O\n0.705878 0.911731 0.411393 O\n0.249663 0.338269 0.294147 O\n0.500337 0.294485 0.588607 O\n0.044122 0.955515 0.705853 O\n0.230251 0.388563 0.784096 O\n0.145533 0.861437 0.341688 O\n0.604467 0.446155 0.215904 O\n0.519749 0.803845 0.658312 O\n0.553845 0.769749 0.158312 O\n0.138563 0.480251 0.284096 O\n0.611437 0.395533 0.841688 O\n0.196155 0.854467 0.715904 O\n0.068429 0.321962 0.830548 O\n0.258586 0.928038 0.246467 O\n0.491414 0.237881 0.169452 O\n0.681571 0.012119 0.753533 O\n0.762119 0.931571 0.253533 O\n0.071962 0.318429 0.330548 O\n0.678038 0.508586 0.746467 O\n0.987881 0.741414 0.669452 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Ag",
"H",
"S",
"N",
"O"
],
"chemical_system": "Ag-H-N-O-S",
"density": 1.876805687549728,
"density_atomic": 0.09924528934010167,
"volume": 1491.254657869169,
"volume_molar": 6.06793612073904,
"formula_full": "Ag2 H72 S16 N22 O36",
"formula_reduced": "AgH36S8N11O18",
"formula_anonymous": "AB8C11D18E36",
"energy": -798.96429298,
"energy_per_atom": -5.398407385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -774.2322929799999,
"band_gap": 2.354,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0264283,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:58.583000Z",
"spacegroup": 122
},
{
"id": "mp-667397",
"created_at": "2022-09-04T14:48:12.523140Z",
"structure_string": "P4 Ru16 C60 O56 F12\n1.0\n10.024298 0.000000 0.000000\n-3.640026 16.204213 0.000000\n-3.131498 -6.315368 15.367241\nP Ru C O F\n4 16 60 56 12\ndirect\n0.219230 0.539844 0.741918 P\n0.780770 0.460156 0.258082 P\n0.196584 0.950844 0.205538 P\n0.803416 0.049156 0.794462 P\n0.180553 0.582230 0.884622 Ru\n0.896958 0.606327 0.362821 Ru\n0.819447 0.417770 0.115378 Ru\n0.393622 0.013010 0.162395 Ru\n0.226429 0.401461 0.810685 Ru\n0.943615 0.955674 0.736446 Ru\n0.056385 0.044326 0.263554 Ru\n0.773571 0.598539 0.189315 Ru\n0.374664 0.126034 0.330805 Ru\n0.399394 0.945101 0.297888 Ru\n0.606378 0.986990 0.837605 Ru\n0.404273 0.476609 0.717091 Ru\n0.600606 0.054899 0.702112 Ru\n0.625336 0.873966 0.669195 Ru\n0.103042 0.393673 0.637179 Ru\n0.595727 0.523391 0.282909 Ru\n0.401376 0.830791 0.230027 C\n0.372476 0.083975 0.426787 C\n0.586367 0.095916 0.906769 C\n0.205423 0.632987 0.701196 C\n0.377297 0.165893 0.230942 C\n0.092630 0.609733 0.392114 C\n0.005011 0.147842 0.329604 C\n0.807220 0.602214 0.082007 C\n0.331456 0.898497 0.377183 C\n0.413633 0.904084 0.093231 C\n0.901539 0.729371 0.421785 C\n0.673201 0.770080 0.608000 C\n0.063002 0.998810 0.357440 C\n0.593415 0.071684 0.180748 C\n0.465908 0.371340 0.670676 C\n0.930530 0.160041 0.877832 C\n0.406585 0.928316 0.819252 C\n0.598624 0.169209 0.769973 C\n0.387863 0.630441 0.935543 C\n0.422639 0.434039 0.208399 C\n0.069470 0.839959 0.122168 C\n0.566993 0.483995 0.372672 C\n0.977386 0.521941 0.825911 C\n0.575978 0.176560 0.376780 C\n0.794577 0.367013 0.298804 C\n0.627524 0.916025 0.573213 C\n0.872452 0.579422 0.460719 C\n0.696030 0.969008 0.938004 C\n0.061617 0.088690 0.169716 C\n0.249953 0.286327 0.765454 C\n0.622703 0.834107 0.769058 C\n0.433007 0.516005 0.627328 C\n0.018211 0.345593 0.747816 C\n0.750047 0.713673 0.234546 C\n0.326799 0.229920 0.392000 C\n0.424022 0.823440 0.623220 C\n0.994989 0.852158 0.670396 C\n0.938383 0.911310 0.830284 C\n0.844559 0.303392 0.105196 C\n0.303970 0.030992 0.061996 C\n0.842183 0.416985 0.002959 C\n0.155441 0.696608 0.894804 C\n0.435372 0.450104 0.860662 C\n0.868911 0.962544 0.201766 C\n0.564628 0.549896 0.139338 C\n0.394534 0.014999 0.653086 C\n0.022614 0.478059 0.174089 C\n0.907370 0.390267 0.607886 C\n0.612137 0.369559 0.064457 C\n0.534092 0.628660 0.329324 C\n0.668544 0.101503 0.622817 C\n0.605466 0.985001 0.346914 C\n0.981789 0.654407 0.252184 C\n0.157817 0.583015 0.997041 C\n0.127548 0.420578 0.539281 C\n0.131089 0.037456 0.798234 C\n0.577361 0.565961 0.791601 C\n0.192780 0.397786 0.917993 C\n0.936998 0.001190 0.642560 C\n0.098461 0.270629 0.578215 C\n0.972754 0.208794 0.366804 O\n0.098965 0.198079 0.542796 O\n0.865420 0.565985 0.523197 O\n0.143191 0.585064 0.063763 O\n0.737712 0.784560 0.260956 O\n0.057104 0.969088 0.410050 O\n0.315358 0.380220 0.166356 O\n0.262288 0.215440 0.739044 O\n0.096994 0.696944 0.260378 O\n0.500549 0.308468 0.641432 O\n0.210774 0.612300 0.413278 O\n0.596255 0.240559 0.808657 O\n0.696947 0.209429 0.408982 O\n0.499451 0.691532 0.358568 O\n0.857138 0.490707 0.791630 O\n0.027246 0.791206 0.633196 O\n0.243898 0.086390 0.834744 O\n0.618371 0.781355 0.801338 O\n0.756102 0.913610 0.165256 O\n0.508370 0.662348 0.968682 O\n0.171436 0.389212 0.980263 O\n0.943080 0.886650 0.886829 O\n0.142862 0.509293 0.208370 O\n0.253550 0.037519 0.997657 O\n0.307893 0.295100 0.432983 O\n0.861811 0.235748 0.100872 O\n0.403745 0.759441 0.191343 O\n0.856809 0.414936 0.936237 O\n0.828564 0.610788 0.019737 O\n0.903006 0.303056 0.739622 O\n0.454220 0.537416 0.092162 O\n0.138189 0.764252 0.899128 O\n0.901035 0.801921 0.457204 O\n0.429455 0.840228 0.046571 O\n0.712559 0.104441 0.189055 O\n0.789226 0.387700 0.586722 O\n0.293656 0.868548 0.425345 O\n0.375504 0.084928 0.496379 O\n0.134580 0.434015 0.476803 O\n0.381629 0.218645 0.198662 O\n0.545780 0.462584 0.907838 O\n0.303053 0.790571 0.591018 O\n0.570545 0.159772 0.953429 O\n0.706344 0.131452 0.574655 O\n0.942896 0.030912 0.589950 O\n0.746450 0.962481 0.002343 O\n0.271598 0.993823 0.627076 O\n0.491630 0.337652 0.031318 O\n0.684642 0.619780 0.833644 O\n0.624496 0.915072 0.503621 O\n0.541162 0.455615 0.424215 O\n0.728402 0.006177 0.372924 O\n0.056920 0.113350 0.113171 O\n0.692107 0.704900 0.567017 O\n0.287441 0.895559 0.810945 O\n0.458838 0.544385 0.575785 O\n0.137826 0.779614 0.088493 F\n0.690921 0.288381 0.246027 F\n0.988783 0.850191 0.053696 F\n0.011217 0.149809 0.946304 F\n0.976359 0.800734 0.158859 F\n0.862174 0.220386 0.911507 F\n0.023641 0.199266 0.841141 F\n0.781206 0.385119 0.381194 F\n0.077339 0.649351 0.700975 F\n0.218794 0.614881 0.618806 F\n0.309079 0.711619 0.753973 F\n0.922661 0.350649 0.299025 F\n",
"nsites": 148,
"nelements": 5,
"elements": [
"P",
"Ru",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-P-Ru",
"density": 2.3852485558402585,
"density_atomic": 0.05929033458390702,
"volume": 2496.1910071624247,
"volume_molar": 10.15703622228263,
"formula_full": "P4 Ru16 C60 O56 F12",
"formula_reduced": "PRu4C15O14F3",
"formula_anonymous": "AB3C4D14E15",
"energy": -1178.32186653,
"energy_per_atom": -7.961634233310812,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1134.30586653,
"band_gap": 2.823,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1571901,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.307000Z",
"spacegroup": 2
},
{
"id": "mp-706594",
"created_at": "2022-09-04T14:47:10.986510Z",
"structure_string": "U8 H56 S8 O76\n1.0\n6.915629 0.000000 0.000000\n0.000000 11.447151 0.000000\n0.000000 0.000000 21.094666\nU H S O\n8 56 8 76\ndirect\n0.191688 0.000268 0.420775 U\n0.808312 0.500268 0.579225 U\n0.191688 0.500268 0.079225 U\n0.808312 0.000268 0.920775 U\n0.702419 0.612459 0.298354 U\n0.297581 0.112459 0.701646 U\n0.702419 0.112459 0.201646 U\n0.297581 0.612459 0.798354 U\n0.478534 0.461560 0.207612 H\n0.521466 0.961560 0.792388 H\n0.478534 0.961560 0.292388 H\n0.521466 0.461560 0.707612 H\n0.385323 0.413921 0.273348 H\n0.614677 0.913921 0.726652 H\n0.385323 0.913921 0.226652 H\n0.614677 0.413921 0.773348 H\n0.397389 0.181271 0.504636 H\n0.602611 0.681271 0.495364 H\n0.397389 0.681271 0.995364 H\n0.602611 0.181271 0.004636 H\n0.539642 0.163996 0.446376 H\n0.460358 0.663996 0.553624 H\n0.539642 0.663996 0.053624 H\n0.460358 0.163996 0.946376 H\n0.197065 0.257924 0.313977 H\n0.802935 0.757924 0.686023 H\n0.197065 0.757924 0.186023 H\n0.802935 0.257924 0.813977 H\n0.231753 0.365772 0.358723 H\n0.768247 0.865772 0.641277 H\n0.231753 0.865772 0.141277 H\n0.768247 0.365772 0.858723 H\n0.963868 0.148374 0.521130 H\n0.036132 0.648374 0.478870 H\n0.963868 0.648374 0.978870 H\n0.036132 0.148374 0.021130 H\n0.916607 0.184110 0.449903 H\n0.083393 0.684110 0.550097 H\n0.916607 0.684110 0.050097 H\n0.083393 0.184110 0.949903 H\n0.843418 0.395391 0.227811 H\n0.156582 0.895391 0.772189 H\n0.843418 0.895391 0.272189 H\n0.156582 0.395391 0.727811 H\n0.007289 0.405857 0.282142 H\n0.992711 0.905857 0.717858 H\n0.007289 0.905857 0.217858 H\n0.992711 0.405857 0.782142 H\n0.302371 0.376921 0.467911 H\n0.697629 0.876921 0.532089 H\n0.302371 0.876921 0.032089 H\n0.697629 0.376921 0.967911 H\n0.263824 0.494576 0.429083 H\n0.736176 0.994576 0.570917 H\n0.263824 0.994576 0.070917 H\n0.736176 0.494576 0.929083 H\n0.734341 0.821489 0.071676 H\n0.265659 0.321489 0.928324 H\n0.734341 0.321489 0.428324 H\n0.265659 0.821489 0.571676 H\n0.725878 0.739336 0.133710 H\n0.274122 0.239336 0.866290 H\n0.725878 0.239336 0.366290 H\n0.274122 0.739336 0.633710 H\n0.688593 0.885624 0.396562 S\n0.311407 0.385624 0.603438 S\n0.688593 0.385624 0.103438 S\n0.311407 0.885624 0.896562 S\n0.194081 0.703623 0.349871 S\n0.805919 0.203623 0.650129 S\n0.194081 0.203623 0.150129 S\n0.805919 0.703623 0.849871 S\n0.181615 0.100945 0.354643 O\n0.818385 0.600945 0.645357 O\n0.181615 0.600945 0.145357 O\n0.818385 0.100945 0.854643 O\n0.199293 0.907471 0.489803 O\n0.800707 0.407471 0.510197 O\n0.199293 0.407471 0.010197 O\n0.800707 0.907471 0.989803 O\n0.703957 0.549666 0.376362 O\n0.296043 0.049666 0.623638 O\n0.703957 0.049666 0.123638 O\n0.296043 0.549666 0.876362 O\n0.703821 0.676230 0.219758 O\n0.296179 0.176230 0.780242 O\n0.703821 0.176230 0.280242 O\n0.296179 0.676230 0.719758 O\n0.514340 0.957890 0.379162 O\n0.485660 0.457890 0.620838 O\n0.514340 0.457890 0.120838 O\n0.485660 0.957890 0.879162 O\n0.735050 0.811655 0.339838 O\n0.264950 0.311655 0.660162 O\n0.735050 0.311655 0.160162 O\n0.264950 0.811655 0.839838 O\n0.650944 0.814385 0.452737 O\n0.349056 0.314385 0.547263 O\n0.650944 0.314385 0.047263 O\n0.349056 0.814385 0.952737 O\n0.851841 0.967445 0.407155 O\n0.148159 0.467445 0.592845 O\n0.851841 0.467445 0.092845 O\n0.148159 0.967445 0.907155 O\n0.383105 0.683176 0.318000 O\n0.616895 0.183176 0.682000 O\n0.383105 0.183176 0.182000 O\n0.616895 0.683176 0.818000 O\n0.038731 0.659665 0.306916 O\n0.961269 0.159665 0.693084 O\n0.038731 0.159665 0.193084 O\n0.961269 0.659665 0.806916 O\n0.186355 0.646095 0.411913 O\n0.813645 0.146095 0.588087 O\n0.186355 0.146095 0.088087 O\n0.813645 0.646095 0.911913 O\n0.167806 0.833054 0.356409 O\n0.832194 0.333054 0.643591 O\n0.167806 0.333054 0.143591 O\n0.832194 0.833054 0.856409 O\n0.484912 0.467554 0.254295 O\n0.515088 0.967554 0.745705 O\n0.484912 0.967554 0.245705 O\n0.515088 0.467554 0.754295 O\n0.432225 0.126592 0.470366 O\n0.567775 0.626592 0.529634 O\n0.432225 0.626592 0.029634 O\n0.567775 0.126592 0.970366 O\n0.204138 0.343651 0.312725 O\n0.795862 0.843651 0.687275 O\n0.204138 0.843651 0.187275 O\n0.795862 0.343651 0.812725 O\n0.019363 0.148316 0.477701 O\n0.980637 0.648316 0.522299 O\n0.019363 0.648316 0.022299 O\n0.980637 0.148316 0.977701 O\n0.889914 0.444431 0.263062 O\n0.110086 0.944431 0.736938 O\n0.889914 0.944431 0.236938 O\n0.110086 0.444431 0.763062 O\n0.292459 0.410717 0.425379 O\n0.707541 0.910717 0.574621 O\n0.292459 0.910717 0.074621 O\n0.707541 0.410717 0.925379 O\n0.734187 0.740619 0.087214 O\n0.265813 0.240619 0.912786 O\n0.734187 0.240619 0.412786 O\n0.265813 0.740619 0.587214 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"U",
"H",
"S",
"O"
],
"chemical_system": "H-O-S-U",
"density": 3.413816435585593,
"density_atomic": 0.08862575817619218,
"volume": 1669.9434007184348,
"volume_molar": 6.795023121864526,
"formula_full": "U8 H56 S8 O76",
"formula_reduced": "U2H14S2O19",
"formula_anonymous": "A2B2C14D19",
"energy": -970.6912044,
"energy_per_atom": -6.558724354054053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -918.4792044,
"band_gap": 2.1173,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.02515,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.612000Z",
"spacegroup": 29
},
{
"id": "mp-560084",
"created_at": "2022-09-04T14:47:07.332521Z",
"structure_string": "Ni4 As8 S24 N16 O32 F64\n1.0\n16.631667 0.000000 0.000000\n0.000000 9.810895 0.000000\n0.000000 5.489811 14.887769\nNi As S N O F\n4 8 24 16 32 64\ndirect\n0.145586 0.190180 0.259573 Ni\n0.645586 0.809820 0.240427 Ni\n0.354414 0.190180 0.759573 Ni\n0.854414 0.809820 0.740427 Ni\n0.494707 0.955985 0.813872 As\n0.316780 0.349401 0.551663 As\n0.505293 0.044015 0.186128 As\n0.683220 0.650599 0.448337 As\n0.994707 0.044015 0.686128 As\n0.005293 0.955985 0.313872 As\n0.816780 0.650599 0.948337 As\n0.183220 0.349401 0.051663 As\n0.829210 0.142483 0.595942 S\n0.654622 0.454298 0.335160 S\n0.077599 0.315914 0.427348 S\n0.577599 0.684086 0.072652 S\n0.156847 0.263583 0.796836 S\n0.656847 0.736417 0.703164 S\n0.843153 0.736417 0.203164 S\n0.670790 0.142483 0.095942 S\n0.170790 0.857517 0.404058 S\n0.845378 0.454298 0.835160 S\n0.293837 0.016220 0.625704 S\n0.329210 0.857517 0.904058 S\n0.793837 0.983780 0.874296 S\n0.343153 0.263583 0.296836 S\n0.044066 0.729553 0.797690 S\n0.922401 0.684086 0.572652 S\n0.206163 0.016220 0.125704 S\n0.706163 0.983780 0.374296 S\n0.544066 0.270447 0.702310 S\n0.422401 0.315914 0.927348 S\n0.955934 0.270447 0.202310 S\n0.455934 0.729553 0.297690 S\n0.154622 0.545702 0.164840 S\n0.345378 0.545702 0.664840 S\n0.979937 0.837348 0.752185 N\n0.159120 0.397093 0.158842 N\n0.340880 0.397093 0.658842 N\n0.619385 0.027714 0.160047 N\n0.380615 0.972286 0.839953 N\n0.020063 0.162652 0.247815 N\n0.840880 0.602907 0.841158 N\n0.182926 0.152868 0.140793 N\n0.880615 0.027714 0.660047 N\n0.479937 0.162652 0.747815 N\n0.317074 0.152868 0.640793 N\n0.682926 0.847132 0.359207 N\n0.817074 0.847132 0.859207 N\n0.659120 0.602907 0.341158 N\n0.520063 0.837348 0.252185 N\n0.119385 0.972286 0.339953 N\n0.872060 0.750633 0.623809 O\n0.627940 0.750633 0.123809 O\n0.997490 0.620664 0.612370 O\n0.860597 0.437978 0.751251 O\n0.342366 0.418516 0.251663 O\n0.285218 0.883735 0.698564 O\n0.497490 0.379336 0.887630 O\n0.026007 0.579543 0.834106 O\n0.214782 0.883735 0.198564 O\n0.231722 0.184639 0.797090 O\n0.372060 0.249367 0.876191 O\n0.842366 0.581484 0.248337 O\n0.127940 0.249367 0.376191 O\n0.639403 0.437978 0.251251 O\n0.973993 0.420457 0.165894 O\n0.752605 0.114814 0.083022 O\n0.139403 0.562022 0.248749 O\n0.360597 0.562022 0.748749 O\n0.526007 0.420457 0.665894 O\n0.502510 0.620664 0.112370 O\n0.247395 0.885186 0.916978 O\n0.731722 0.815361 0.702910 O\n0.268278 0.184639 0.297090 O\n0.002510 0.379336 0.387630 O\n0.747395 0.114814 0.583022 O\n0.768278 0.815361 0.202910 O\n0.714782 0.116265 0.301436 O\n0.157634 0.418516 0.751663 O\n0.252605 0.885186 0.416978 O\n0.785218 0.116265 0.801436 O\n0.473993 0.579543 0.334106 O\n0.657634 0.581484 0.748337 O\n0.119800 0.750635 0.735165 F\n0.402248 0.044334 0.215843 F\n0.595182 0.353156 0.406508 F\n0.531723 0.084919 0.283195 F\n0.500631 0.232126 0.122278 F\n0.579333 0.666549 0.466928 F\n0.522738 0.994959 0.911531 F\n0.902248 0.955666 0.284157 F\n0.284140 0.039886 0.065807 F\n0.097752 0.044334 0.715843 F\n0.205142 0.288538 0.960403 F\n0.920667 0.666549 0.966928 F\n0.468277 0.915081 0.716805 F\n0.404818 0.646844 0.593492 F\n0.794858 0.711462 0.039597 F\n0.711688 0.639251 0.930243 F\n0.165013 0.710241 0.386116 F\n0.968277 0.084919 0.783195 F\n0.129075 0.795886 0.499146 F\n0.768826 0.362779 0.878603 F\n0.784140 0.960114 0.434193 F\n0.294858 0.288538 0.460403 F\n0.211688 0.360749 0.569757 F\n0.499369 0.767874 0.877722 F\n0.834987 0.289759 0.613884 F\n0.731174 0.362779 0.378603 F\n0.420667 0.333451 0.533072 F\n0.629075 0.204114 0.000854 F\n0.215860 0.039886 0.565807 F\n0.911444 0.223893 0.129369 F\n0.816681 0.467978 0.020418 F\n0.370925 0.795886 0.999146 F\n0.022738 0.005041 0.588469 F\n0.349829 0.987738 0.553187 F\n0.380200 0.750635 0.235165 F\n0.705142 0.711462 0.539597 F\n0.150171 0.987738 0.053187 F\n0.288312 0.360749 0.069757 F\n0.031723 0.915081 0.216805 F\n0.597752 0.955666 0.784157 F\n0.334987 0.710241 0.886116 F\n0.588556 0.223893 0.629369 F\n0.619800 0.249365 0.764835 F\n0.268826 0.637221 0.621397 F\n0.000631 0.767874 0.377722 F\n0.788312 0.639251 0.430243 F\n0.665013 0.289759 0.113884 F\n0.079333 0.333451 0.033072 F\n0.411444 0.776107 0.370631 F\n0.477262 0.005041 0.088469 F\n0.231174 0.637221 0.121397 F\n0.088556 0.776107 0.870631 F\n0.870925 0.204114 0.500854 F\n0.095182 0.646844 0.093492 F\n0.999369 0.232126 0.622278 F\n0.977262 0.994959 0.411531 F\n0.683319 0.467978 0.520418 F\n0.650171 0.012262 0.446813 F\n0.904818 0.353156 0.906508 F\n0.880200 0.249365 0.264835 F\n0.183319 0.532022 0.979582 F\n0.715860 0.960114 0.934193 F\n0.849829 0.012262 0.946813 F\n0.316681 0.532022 0.479582 F\n",
"nsites": 148,
"nelements": 6,
"elements": [
"Ni",
"As",
"S",
"N",
"O",
"F"
],
"chemical_system": "As-F-N-Ni-O-S",
"density": 2.430520154864912,
"density_atomic": 0.06092389838274152,
"volume": 2429.260174229516,
"volume_molar": 9.884693724238021,
"formula_full": "Ni4 As8 S24 N16 O32 F64",
"formula_reduced": "NiAs2S6N4(OF2)8",
"formula_anonymous": "AB2C4D6E8F16",
"energy": -813.54871242,
"energy_per_atom": -5.496950759594594,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -746.05671242,
"band_gap": 4.369199999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0919032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.365000Z",
"spacegroup": 14
},
{
"id": "mp-1247645",
"created_at": "2022-09-04T14:44:56.112370Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O84\n1.0\n11.231266 -0.038438 -0.122547\n-0.052294 15.562583 -0.020435\n-0.120318 -0.011085 11.183933\nSr Ca Ti Mn O\n4 28 12 20 84\ndirect\n0.981400 0.124179 0.526485 Sr\n0.509897 0.387331 0.990976 Sr\n0.245967 0.385540 0.227353 Sr\n0.227559 0.121794 0.218234 Sr\n0.976451 0.117481 0.019566 Ca\n0.994412 0.620016 0.525155 Ca\n0.989710 0.618342 0.001459 Ca\n0.542091 0.120914 0.480523 Ca\n0.545272 0.123278 0.983639 Ca\n0.534403 0.629059 0.513859 Ca\n0.544127 0.622288 0.971127 Ca\n0.493144 0.376841 0.523374 Ca\n0.536649 0.857218 0.977644 Ca\n0.488248 0.863936 0.501430 Ca\n0.963273 0.388528 0.008106 Ca\n0.953353 0.387564 0.511179 Ca\n0.955575 0.876323 0.997255 Ca\n0.962814 0.867742 0.515737 Ca\n0.233541 0.405005 0.754882 Ca\n0.238091 0.881128 0.276227 Ca\n0.227009 0.863030 0.721098 Ca\n0.749184 0.379936 0.253855 Ca\n0.725313 0.393051 0.762533 Ca\n0.744698 0.859140 0.244164 Ca\n0.719699 0.863503 0.739070 Ca\n0.230144 0.108975 0.740889 Ca\n0.244310 0.620287 0.274400 Ca\n0.264752 0.628201 0.718570 Ca\n0.762033 0.121062 0.247199 Ca\n0.766274 0.127731 0.753021 Ca\n0.766262 0.614343 0.252143 Ca\n0.770695 0.625410 0.750998 Ca\n0.983836 0.992740 0.263687 Ti\n0.980992 0.992048 0.759018 Ti\n0.001712 0.500549 0.258359 Ti\n0.238221 0.968942 0.020685 Ti\n0.230811 0.997905 0.512366 Ti\n0.249733 0.528265 0.005845 Ti\n0.262724 0.240925 0.933261 Ti\n0.260665 0.238690 0.450927 Ti\n0.264453 0.743879 0.977665 Ti\n0.982106 0.253512 0.269425 Ti\n-0.000763 0.259086 0.779044 Ti\n0.998700 0.746848 0.271763 Ti\n0.994977 0.500435 0.756699 Mn\n0.503386 0.986052 0.221441 Mn\n0.502848 0.997655 0.723553 Mn\n0.507340 0.495939 0.248947 Mn\n0.491507 0.503786 0.748077 Mn\n0.231015 0.493149 0.508269 Mn\n0.742587 0.998877 0.988683 Mn\n0.739432 0.995764 0.486579 Mn\n0.752233 0.503482 0.003333 Mn\n0.738150 0.500211 0.506063 Mn\n0.243849 0.745596 0.492834 Mn\n0.747931 0.250729 0.005839 Mn\n0.740939 0.250070 0.503590 Mn\n0.759908 0.747388 0.996990 Mn\n0.748783 0.748568 0.501489 Mn\n0.999928 0.751026 0.751984 Mn\n0.510237 0.257914 0.262008 Mn\n0.508867 0.248376 0.754849 Mn\n0.514345 0.750498 0.263093 Mn\n0.499173 0.748115 0.743720 Mn\n0.097356 0.770012 0.605085 O\n0.568336 0.249473 0.099358 O\n0.568568 0.247951 0.590710 O\n0.606744 0.762690 0.118987 O\n0.605101 0.763822 0.596820 O\n0.387347 0.191407 0.367368 O\n0.390718 0.182194 0.865776 O\n0.408369 0.694967 0.368690 O\n0.411362 0.734257 0.924917 O\n0.911987 0.247644 0.408224 O\n0.925764 0.241197 0.916353 O\n0.910585 0.729057 0.400890 O\n0.915711 0.738696 0.901409 O\n0.157968 0.249099 0.321222 O\n0.179640 0.255966 0.788648 O\n0.164076 0.750071 0.313358 O\n0.176317 0.742420 0.844647 O\n0.657458 0.226494 0.350209 O\n0.661733 0.234122 0.853155 O\n0.663057 0.724696 0.349512 O\n0.644493 0.731146 0.849391 O\n0.356672 0.760609 0.641158 O\n0.854587 0.267025 0.156835 O\n0.888216 0.263526 0.653672 O\n0.890793 0.775352 0.146648 O\n0.848324 0.774016 0.642524 O\n0.360490 0.517493 0.162327 O\n0.345528 0.495299 0.640482 O\n0.355959 0.019975 0.112827 O\n0.360275 0.030130 0.614844 O\n0.867823 0.484248 0.149353 O\n0.845111 0.477903 0.641635 O\n0.861269 0.975563 0.158213 O\n0.858771 0.979286 0.656261 O\n0.167577 0.016287 0.359558 O\n0.231216 0.987265 0.862767 O\n0.155215 0.497179 0.348572 O\n0.161193 0.530584 0.865132 O\n0.625534 0.030416 0.334834 O\n0.629643 0.039529 0.833659 O\n0.631998 0.526683 0.362468 O\n0.638599 0.515327 0.856089 O\n0.391015 0.518146 0.912024 O\n0.892670 0.014309 0.396311 O\n0.898101 0.009608 0.901309 O\n0.904884 0.514859 0.388296 O\n0.893818 0.511063 0.895270 O\n0.120217 0.480249 0.093805 O\n0.091744 0.473191 0.616189 O\n0.101520 0.987814 0.103234 O\n0.108030 0.983209 0.614609 O\n0.612781 0.503315 0.115968 O\n0.594454 0.488862 0.611681 O\n0.596760 0.984881 0.073022 O\n0.597607 0.981704 0.574790 O\n0.009161 0.373315 0.265060 O\n0.020596 0.376915 0.803964 O\n0.016472 0.878404 0.301263 O\n0.024900 0.880076 0.796438 O\n0.464713 0.381405 0.308347 O\n0.484174 0.377710 0.767037 O\n0.453780 0.868743 0.284805 O\n0.500684 0.872606 0.774034 O\n0.480073 0.625740 0.721720 O\n0.994984 0.128249 0.230281 O\n0.016756 0.118191 0.752268 O\n0.011356 0.625543 0.221014 O\n0.985551 0.624919 0.724636 O\n0.174355 0.169530 0.019031 O\n0.201322 0.154599 0.543964 O\n0.220333 0.645067 0.058547 O\n0.215181 0.618671 0.508913 O\n0.757098 0.123830 0.036044 O\n0.750469 0.124566 0.539815 O\n0.764144 0.626601 0.035092 O\n0.751103 0.625517 0.541878 O\n0.279898 0.347647 0.510295 O\n0.292368 0.342520 0.005642 O\n0.276810 0.886892 0.484151 O\n0.257288 0.851052 0.056765 O\n0.743745 0.376232 0.464649 O\n0.747675 0.375821 0.977572 O\n0.755005 0.870990 0.452117 O\n0.747646 0.874766 0.956948 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.814394806269983,
"density_atomic": 0.07572047756777603,
"volume": 1954.557139018674,
"volume_molar": 7.9531204152927994,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O84",
"formula_reduced": "SrCa7Ti3Mn5O21",
"formula_anonymous": "AB3C5D7E21",
"energy": -1189.27933471,
"energy_per_atom": -8.035671180472974,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1098.21133471,
"band_gap": 0.2710999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 83.9997689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.739000Z",
"spacegroup": 1
},
{
"id": "mp-1195064",
"created_at": "2022-09-04T14:46:53.736482Z",
"structure_string": "Sn8 H88 S24 N16 O12\n1.0\n8.790863 0.000000 0.000000\n0.000000 8.790863 0.000000\n0.000000 0.000000 23.428086\nSn H S N O\n8 88 24 16 12\ndirect\n0.024804 0.022956 0.427536 Sn\n0.975196 0.977044 0.927536 Sn\n0.522956 0.475196 0.177536 Sn\n0.477044 0.524804 0.677536 Sn\n0.977044 0.975196 0.072464 Sn\n0.022956 0.024804 0.572464 Sn\n0.475196 0.522956 0.822464 Sn\n0.524804 0.477044 0.322464 Sn\n0.560929 0.955516 0.287821 H\n0.439071 0.044484 0.787821 H\n0.455516 0.939071 0.037821 H\n0.544484 0.060929 0.537821 H\n0.044484 0.439071 0.212179 H\n0.955516 0.560929 0.712179 H\n0.939071 0.455516 0.962179 H\n0.060929 0.544484 0.462179 H\n0.306852 0.152040 0.272016 H\n0.693148 0.847960 0.772016 H\n0.652040 0.193148 0.022016 H\n0.347960 0.806852 0.522016 H\n0.847960 0.693148 0.227984 H\n0.152040 0.306852 0.727984 H\n0.193148 0.652040 0.977984 H\n0.806852 0.347960 0.477984 H\n0.595048 0.846825 0.346900 H\n0.404952 0.153175 0.846900 H\n0.346825 0.904952 0.096900 H\n0.653175 0.095048 0.596900 H\n0.153175 0.404952 0.153100 H\n0.846825 0.595048 0.653100 H\n0.904952 0.346825 0.903100 H\n0.095048 0.653175 0.403100 H\n0.160592 0.068810 0.236796 H\n0.839408 0.931190 0.736796 H\n0.568810 0.339408 0.986796 H\n0.431190 0.660592 0.486796 H\n0.931190 0.839408 0.263204 H\n0.068810 0.160592 0.763204 H\n0.339408 0.568810 0.013204 H\n0.660592 0.431190 0.513204 H\n0.637207 0.035920 0.347363 H\n0.362793 0.964080 0.847363 H\n0.535920 0.862793 0.097363 H\n0.464080 0.137207 0.597363 H\n0.964080 0.362793 0.152637 H\n0.035920 0.637207 0.652637 H\n0.862793 0.535920 0.902637 H\n0.137207 0.464080 0.402637 H\n0.977979 0.361889 0.306932 H\n0.022021 0.638111 0.806932 H\n0.861889 0.522021 0.056932 H\n0.138111 0.477979 0.556932 H\n0.638111 0.022021 0.193068 H\n0.361889 0.977979 0.693068 H\n0.522021 0.861889 0.943068 H\n0.477979 0.138111 0.443068 H\n0.918435 0.095425 0.284000 H\n0.081565 0.904575 0.784000 H\n0.595425 0.581565 0.034000 H\n0.404575 0.418435 0.534000 H\n0.904575 0.081565 0.216000 H\n0.095425 0.918435 0.716000 H\n0.581565 0.595425 0.966000 H\n0.418435 0.404575 0.466000 H\n0.344463 0.004907 0.227749 H\n0.655537 0.995093 0.727749 H\n0.504907 0.155537 0.977749 H\n0.495093 0.844463 0.477749 H\n0.995093 0.655537 0.272251 H\n0.004907 0.344463 0.772251 H\n0.155537 0.504907 0.022251 H\n0.844463 0.495093 0.522251 H\n0.296994 0.172941 0.199483 H\n0.703006 0.827059 0.699483 H\n0.672941 0.203006 0.949483 H\n0.327059 0.796994 0.449483 H\n0.827059 0.703006 0.300517 H\n0.172941 0.296994 0.800517 H\n0.203006 0.672941 0.050517 H\n0.796994 0.327059 0.550517 H\n0.451587 0.976537 0.348005 H\n0.548413 0.023463 0.848005 H\n0.476537 0.048413 0.098005 H\n0.523463 0.951587 0.598005 H\n0.023463 0.548413 0.151995 H\n0.976537 0.451587 0.651995 H\n0.048413 0.476537 0.901995 H\n0.951587 0.523463 0.401995 H\n0.150842 0.408219 0.304954 H\n0.849158 0.591781 0.804954 H\n0.908219 0.349158 0.054954 H\n0.091781 0.650842 0.554954 H\n0.591781 0.849158 0.195046 H\n0.408219 0.150842 0.695046 H\n0.349158 0.908219 0.945046 H\n0.650842 0.091781 0.445046 H\n0.168651 0.168651 0.500000 S\n0.831349 0.831349 0.000000 S\n0.668651 0.331349 0.250000 S\n0.331349 0.668651 0.750000 S\n0.877993 0.877993 0.500000 S\n0.122007 0.122007 0.000000 S\n0.377993 0.622007 0.250000 S\n0.622007 0.377993 0.750000 S\n0.849192 0.184686 0.378539 S\n0.150808 0.815314 0.878539 S\n0.684686 0.650808 0.128539 S\n0.315314 0.349192 0.628539 S\n0.815314 0.150808 0.121461 S\n0.184686 0.849192 0.621461 S\n0.650808 0.684686 0.871461 S\n0.349192 0.315314 0.371461 S\n0.191042 0.862516 0.374769 S\n0.808958 0.137484 0.874769 S\n0.362516 0.308958 0.124769 S\n0.637484 0.691042 0.624769 S\n0.137484 0.808958 0.125231 S\n0.862516 0.191042 0.625231 S\n0.308958 0.362516 0.875231 S\n0.691042 0.637484 0.375231 S\n0.559849 0.955577 0.332317 N\n0.440151 0.044423 0.832317 N\n0.455577 0.940151 0.082317 N\n0.544423 0.059849 0.582317 N\n0.044423 0.440151 0.167683 N\n0.955577 0.559849 0.667683 N\n0.940151 0.455577 0.917683 N\n0.059849 0.544423 0.417683 N\n0.275622 0.098652 0.234402 N\n0.724378 0.901348 0.734402 N\n0.598652 0.224378 0.984402 N\n0.401348 0.775622 0.484402 N\n0.901348 0.724378 0.265598 N\n0.098652 0.275622 0.765598 N\n0.224378 0.598652 0.015598 N\n0.775622 0.401348 0.515598 N\n0.958752 0.041248 0.250000 O\n0.041248 0.958752 0.750000 O\n0.541248 0.541248 0.000000 O\n0.458752 0.458752 0.500000 O\n0.050510 0.430893 0.287874 O\n0.949490 0.569107 0.787874 O\n0.930893 0.449490 0.037874 O\n0.069107 0.550510 0.537874 O\n0.569107 0.949490 0.212126 O\n0.430893 0.050510 0.712126 O\n0.449490 0.930893 0.962126 O\n0.550510 0.069107 0.462126 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sn",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S-Sn",
"density": 2.0398188839997986,
"density_atomic": 0.08174512871756597,
"volume": 1810.5054371049846,
"volume_molar": 7.366972019588881,
"formula_full": "Sn8 H88 S24 N16 O12",
"formula_reduced": "Sn2H22S6N4O3",
"formula_anonymous": "A2B3C4D6E22",
"energy": -727.66535125,
"energy_per_atom": -4.916657778716216,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -701.57335125,
"band_gap": 2.3969,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1875865,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.581000Z",
"spacegroup": 92
},
{
"id": "mp-560383",
"created_at": "2022-09-04T14:44:18.854650Z",
"structure_string": "La16 Ti36 O96\n1.0\n0.000000 7.373025 17.911938\n7.100067 0.000000 17.911938\n7.100067 7.373025 0.000000\nLa Ti O\n16 36 96\ndirect\n0.009358 0.996519 0.693141 La\n0.253481 0.240642 0.949018 La\n0.392620 0.392620 0.107380 La\n0.368178 0.368178 0.631822 La\n0.240642 0.253481 0.556859 La\n0.142620 0.142620 0.857380 La\n0.556859 0.949018 0.240642 La\n0.618178 0.618178 0.881822 La\n0.107380 0.107380 0.392620 La\n0.881822 0.881822 0.618178 La\n0.857380 0.857380 0.142620 La\n0.631822 0.631822 0.368178 La\n0.949018 0.556859 0.253481 La\n0.300982 0.693141 0.996519 La\n0.996519 0.009358 0.300982 La\n0.693141 0.300982 0.009358 La\n0.773176 0.308278 0.481027 Ti\n0.930298 0.410986 0.573356 Ti\n0.128193 0.696930 0.311466 Ti\n0.938534 0.386589 0.121807 Ti\n0.214712 0.694640 0.527918 Ti\n0.308278 0.773176 0.437519 Ti\n0.553070 0.121807 0.386589 Ti\n0.941722 0.476824 0.812481 Ti\n0.410986 0.930298 0.085360 Ti\n0.694640 0.214712 0.562730 Ti\n0.722082 0.687270 0.035288 Ti\n0.204946 0.204946 0.295054 Ti\n0.687270 0.722082 0.555360 Ti\n0.311466 0.863411 0.128193 Ti\n0.121807 0.553070 0.938534 Ti\n0.812481 0.768973 0.941722 Ti\n0.476824 0.941722 0.768973 Ti\n0.437519 0.481027 0.308278 Ti\n0.481027 0.437519 0.773176 Ti\n0.085360 0.573356 0.410986 Ti\n0.696930 0.128193 0.863411 Ti\n0.863411 0.311466 0.696930 Ti\n0.573356 0.085360 0.930298 Ti\n0.045054 0.045054 0.954946 Ti\n0.295054 0.295054 0.204946 Ti\n0.562730 0.527918 0.694640 Ti\n0.954946 0.954946 0.045054 Ti\n0.035288 0.555360 0.722082 Ti\n0.555360 0.035288 0.687270 Ti\n0.839014 0.319702 0.164640 Ti\n0.676644 0.164640 0.319702 Ti\n0.527918 0.562730 0.214712 Ti\n0.164640 0.676644 0.839014 Ti\n0.386589 0.938534 0.553070 Ti\n0.319702 0.839014 0.676644 Ti\n0.768973 0.812481 0.476824 Ti\n0.014959 0.821299 0.171933 O\n0.671260 0.480118 0.076814 O\n0.062739 0.355432 0.428635 O\n0.539827 0.199487 0.976325 O\n0.924004 0.206556 0.327832 O\n0.522806 0.235221 0.439821 O\n0.087274 0.912726 0.087274 O\n0.168316 0.437920 0.857620 O\n0.428701 0.235041 0.258190 O\n0.802153 0.439821 0.235221 O\n0.514483 0.489137 0.152613 O\n0.843767 0.152613 0.489137 O\n0.536145 0.857620 0.437920 O\n0.965638 0.273675 0.050513 O\n0.835040 0.579503 0.663893 O\n0.653670 0.956171 0.333031 O\n0.812080 0.081684 0.713855 O\n0.478193 0.173186 0.769882 O\n0.735517 0.760863 0.097387 O\n0.081684 0.812080 0.392380 O\n0.663893 0.921563 0.835040 O\n0.439821 0.802153 0.522806 O\n0.392380 0.713855 0.081684 O\n0.337274 0.162726 0.337274 O\n0.437920 0.168316 0.536145 O\n0.549199 0.796401 0.702191 O\n0.078067 0.258190 0.235041 O\n0.976325 0.284362 0.539827 O\n0.623548 0.876452 0.623548 O\n0.596330 0.293829 0.916969 O\n0.406233 0.097387 0.760863 O\n0.956171 0.653670 0.057128 O\n0.043444 0.325996 0.708392 O\n0.922168 0.708392 0.325996 O\n0.916969 0.192872 0.596330 O\n0.952209 0.702191 0.796401 O\n0.626452 0.373548 0.626452 O\n0.096806 0.821365 0.894568 O\n0.702191 0.952209 0.549199 O\n0.579503 0.835040 0.921563 O\n0.050513 0.710173 0.965638 O\n0.284362 0.976325 0.199487 O\n0.894568 0.187261 0.096806 O\n0.447847 0.810179 0.014779 O\n0.076814 0.771807 0.671260 O\n0.355432 0.062739 0.153194 O\n0.991810 0.171933 0.821299 O\n0.014779 0.727194 0.447847 O\n0.171933 0.991810 0.014959 O\n0.273675 0.965638 0.710173 O\n0.821365 0.096806 0.187261 O\n0.293829 0.596330 0.192872 O\n0.206556 0.924004 0.541608 O\n0.297791 0.547809 0.453599 O\n0.547809 0.297791 0.700801 O\n0.428635 0.153194 0.062739 O\n0.708392 0.922168 0.043444 O\n0.333031 0.057128 0.653670 O\n0.153194 0.428635 0.355432 O\n0.480118 0.671260 0.771807 O\n0.857620 0.536145 0.168316 O\n0.199487 0.539827 0.284362 O\n0.152613 0.843767 0.514483 O\n0.489137 0.514483 0.843767 O\n0.769882 0.578740 0.478193 O\n0.670497 0.414960 0.328437 O\n0.414960 0.670497 0.586107 O\n0.912726 0.087274 0.912726 O\n0.057128 0.333031 0.956171 O\n0.328437 0.586107 0.670497 O\n0.821299 0.014959 0.991810 O\n0.796401 0.549199 0.952209 O\n0.760863 0.735517 0.406233 O\n0.713855 0.392380 0.812080 O\n0.235041 0.428701 0.078067 O\n0.162726 0.337274 0.162726 O\n0.325996 0.043444 0.922168 O\n0.700801 0.453599 0.547809 O\n0.810179 0.447847 0.727194 O\n0.173186 0.478193 0.578740 O\n0.586107 0.328437 0.414960 O\n0.710173 0.050513 0.273675 O\n0.187261 0.894568 0.821365 O\n0.258190 0.078067 0.428701 O\n0.192872 0.916969 0.293829 O\n0.373548 0.626452 0.373548 O\n0.097387 0.406233 0.735517 O\n0.876452 0.623548 0.876452 O\n0.578740 0.769882 0.173186 O\n0.327832 0.541608 0.924004 O\n0.453599 0.700801 0.297791 O\n0.541608 0.327832 0.206556 O\n0.921563 0.663893 0.579503 O\n0.235221 0.522806 0.802153 O\n0.727194 0.014779 0.810179 O\n0.771807 0.076814 0.480118 O\n",
"nsites": 148,
"nelements": 3,
"elements": [
"La",
"Ti",
"O"
],
"chemical_system": "La-O-Ti",
"density": 4.853768216880628,
"density_atomic": 0.07891889376510851,
"volume": 1875.3430634811243,
"volume_molar": 7.630797230792532,
"formula_full": "La16 Ti36 O96",
"formula_reduced": "La4Ti9O24",
"formula_anonymous": "A4B9C24",
"energy": -1381.11488435,
"energy_per_atom": -9.331857326689189,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1315.16288435,
"band_gap": 2.8512000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1025761,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.214000Z",
"spacegroup": 70
},
{
"id": "mp-686487",
"created_at": "2022-09-04T14:44:22.363309Z",
"structure_string": "Th8 Mo60 S80\n1.0\n6.515681 0.004545 0.166520\n-0.083074 45.661086 46.404145\n-0.023220 -0.008837 9.289416\nTh Mo S\n8 60 80\ndirect\n0.000000 0.100000 0.000000 Th\n0.998599 0.399273 0.004227 Th\n0.999940 0.499914 0.000468 Th\n0.000060 0.700086 0.999532 Th\n0.001401 0.800727 0.995773 Th\n0.000434 0.900933 0.995054 Th\n0.999565 0.299067 0.004946 Th\n0.000000 0.600000 0.000000 Th\n0.212577 0.084657 0.564936 Mo\n0.225175 0.185818 0.560515 Mo\n0.223717 0.285541 0.561562 Mo\n0.224325 0.385954 0.561642 Mo\n0.224467 0.485970 0.561596 Mo\n0.224442 0.585934 0.561881 Mo\n0.224543 0.685891 0.562166 Mo\n0.224545 0.785845 0.562434 Mo\n0.222471 0.885513 0.564144 Mo\n0.413673 0.034090 0.219387 Mo\n0.225241 0.985964 0.560186 Mo\n0.419800 0.133747 0.223303 Mo\n0.444912 0.019749 0.580447 Mo\n0.414977 0.234019 0.219038 Mo\n0.434380 0.119131 0.584986 Mo\n0.421451 0.333739 0.224567 Mo\n0.444401 0.219388 0.581770 Mo\n0.421087 0.433810 0.224415 Mo\n0.438012 0.319647 0.579002 Mo\n0.421282 0.533798 0.224422 Mo\n0.437976 0.419748 0.578429 Mo\n0.421303 0.633753 0.224658 Mo\n0.438047 0.519774 0.578186 Mo\n0.421128 0.733712 0.224907 Mo\n0.437999 0.619731 0.578360 Mo\n0.565620 0.080869 0.415014 Mo\n0.420491 0.833699 0.225250 Mo\n0.437897 0.719682 0.578521 Mo\n0.555088 0.180251 0.419553 Mo\n0.416932 0.933936 0.224485 Mo\n0.580200 0.066253 0.776697 Mo\n0.438124 0.819633 0.579212 Mo\n0.567610 0.280483 0.418931 Mo\n0.586327 0.165910 0.780613 Mo\n0.432390 0.919517 0.581069 Mo\n0.561876 0.380367 0.420788 Mo\n0.583068 0.266064 0.775515 Mo\n0.562103 0.480318 0.421479 Mo\n0.579509 0.366301 0.774750 Mo\n0.562001 0.580269 0.421640 Mo\n0.578872 0.466288 0.775093 Mo\n0.561953 0.680226 0.421814 Mo\n0.578697 0.566247 0.775342 Mo\n0.562024 0.780252 0.421571 Mo\n0.578718 0.666202 0.775578 Mo\n0.561988 0.880353 0.420998 Mo\n0.578913 0.766190 0.775585 Mo\n0.555599 0.980612 0.418230 Mo\n0.578549 0.866261 0.775433 Mo\n0.774825 0.014182 0.439485 Mo\n0.585023 0.965981 0.780962 Mo\n0.787423 0.115343 0.435064 Mo\n0.774759 0.214036 0.439814 Mo\n0.777529 0.314487 0.435856 Mo\n0.775455 0.414155 0.437566 Mo\n0.775457 0.514109 0.437834 Mo\n0.775558 0.614066 0.438119 Mo\n0.775533 0.714030 0.438404 Mo\n0.775675 0.814046 0.438358 Mo\n0.776283 0.914459 0.438438 Mo\n0.126347 0.038231 0.376151 S\n0.131116 0.135399 0.380058 S\n0.126701 0.237957 0.376565 S\n0.127965 0.338525 0.368827 S\n0.127525 0.438509 0.368422 S\n0.127543 0.538553 0.368015 S\n0.127548 0.638540 0.367902 S\n0.240415 0.099508 0.242429 S\n0.127510 0.738552 0.367701 S\n0.234874 0.200765 0.234101 S\n0.237818 0.074856 0.875127 S\n0.127552 0.838445 0.368910 S\n0.242183 0.299792 0.241936 S\n0.265418 0.174741 0.874083 S\n0.125515 0.936559 0.375468 S\n0.240852 0.400117 0.241016 S\n0.244265 0.275808 0.870584 S\n0.241320 0.500033 0.241232 S\n0.247468 0.375927 0.871990 S\n0.241332 0.599960 0.241630 S\n0.247155 0.476025 0.871566 S\n0.241257 0.699885 0.242010 S\n0.247062 0.576005 0.871729 S\n0.383485 0.038823 0.739181 S\n0.241329 0.799821 0.242376 S\n0.247047 0.675954 0.872006 S\n0.371903 0.137195 0.755279 S\n0.241839 0.899592 0.242943 S\n0.246912 0.775886 0.872187 S\n0.379507 0.238642 0.740368 S\n0.235781 0.000736 0.234192 S\n0.244780 0.875286 0.875527 S\n0.368558 0.337482 0.752663 S\n0.264440 0.975012 0.872572 S\n0.367759 0.437466 0.753093 S\n0.368087 0.537430 0.753235 S\n0.368456 0.637383 0.753410 S\n0.368885 0.737367 0.753422 S\n0.371527 0.837094 0.754206 S\n0.371428 0.937291 0.756558 S\n0.628097 0.062805 0.244721 S\n0.616515 0.161177 0.260819 S\n0.628572 0.262709 0.243442 S\n0.628473 0.362906 0.245794 S\n0.631115 0.462633 0.246578 S\n0.631544 0.562617 0.246590 S\n0.734582 0.025259 0.125917 S\n0.631913 0.662570 0.246765 S\n0.762182 0.125144 0.124873 S\n0.765126 0.999235 0.765899 S\n0.632241 0.762534 0.246907 S\n0.735560 0.224988 0.127428 S\n0.759585 0.100492 0.757571 S\n0.631442 0.862518 0.247337 S\n0.755220 0.324714 0.124473 S\n0.764219 0.199264 0.765808 S\n0.620493 0.961358 0.259632 S\n0.753088 0.424114 0.127813 S\n0.758161 0.300408 0.757057 S\n0.752953 0.524046 0.127994 S\n0.758671 0.400179 0.757624 S\n0.752938 0.623995 0.128271 S\n0.758743 0.500116 0.757990 S\n0.752845 0.723975 0.128434 S\n0.758668 0.600040 0.758370 S\n0.868884 0.064601 0.619942 S\n0.752532 0.824073 0.128010 S\n0.758680 0.699967 0.758768 S\n0.873653 0.161769 0.623849 S\n0.755735 0.924192 0.129416 S\n0.759148 0.799883 0.758984 S\n0.874485 0.263441 0.624532 S\n0.757817 0.900208 0.758064 S\n0.872448 0.361555 0.631090 S\n0.872490 0.461448 0.632299 S\n0.872452 0.561460 0.632098 S\n0.872457 0.661447 0.631985 S\n0.872475 0.761491 0.631578 S\n0.872035 0.861475 0.631173 S\n0.873299 0.962043 0.623435 S\n",
"nsites": 148,
"nelements": 3,
"elements": [
"Th",
"Mo",
"S"
],
"chemical_system": "Mo-S-Th",
"density": 6.108939516536903,
"density_atomic": 0.05349584754594303,
"volume": 2766.569870173482,
"volume_molar": 11.257211608486239,
"formula_full": "Th8 Mo60 S80",
"formula_reduced": "Th2(Mo3S4)5",
"formula_anonymous": "A2B15C20",
"energy": -1210.5540236,
"energy_per_atom": -8.179419078378379,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1170.3140236,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.088197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.555000Z",
"spacegroup": 2
},
{
"id": "mp-1202110",
"created_at": "2022-09-04T14:40:04.108212Z",
"structure_string": "Zn12 H48 C36 O52\n1.0\n11.676951 0.000000 0.000000\n0.000000 10.205054 0.000000\n-11.272004 0.000000 15.291198\nZn H C O\n12 48 36 52\ndirect\n0.374548 0.927335 0.131179 Zn\n0.625452 0.427335 0.368821 Zn\n0.625452 0.072665 0.868821 Zn\n0.374548 0.572665 0.631179 Zn\n0.563416 0.118913 0.305500 Zn\n0.436584 0.618913 0.194500 Zn\n0.436584 0.881087 0.694500 Zn\n0.563416 0.381087 0.805500 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.513854 0.761129 0.369109 H\n0.486146 0.261129 0.130891 H\n0.486146 0.238871 0.630891 H\n0.513854 0.738871 0.869109 H\n0.783989 0.049993 0.262479 H\n0.216011 0.549993 0.237521 H\n0.216011 0.950007 0.737521 H\n0.783989 0.450007 0.762479 H\n0.487520 0.616056 0.048135 H\n0.512480 0.116056 0.451865 H\n0.512480 0.383944 0.951865 H\n0.487520 0.883944 0.548135 H\n0.246063 0.208496 0.224458 H\n0.753937 0.708496 0.275542 H\n0.753937 0.791504 0.775542 H\n0.246063 0.291504 0.724458 H\n0.236522 0.164031 0.928415 H\n0.763478 0.664031 0.571585 H\n0.763478 0.835969 0.071585 H\n0.236522 0.335969 0.428415 H\n0.020282 0.708263 0.020806 H\n0.979718 0.208263 0.479194 H\n0.979718 0.291737 0.979194 H\n0.020282 0.791737 0.520806 H\n0.962815 0.558519 0.121910 H\n0.037185 0.058519 0.378090 H\n0.037185 0.441481 0.878090 H\n0.962815 0.941481 0.621910 H\n0.928382 0.387082 0.101185 H\n0.071618 0.887082 0.398815 H\n0.071618 0.612918 0.898815 H\n0.928382 0.112918 0.601185 H\n0.791472 0.505206 0.034320 H\n0.208528 0.005206 0.465680 H\n0.208528 0.494794 0.965680 H\n0.791472 0.994794 0.534320 H\n0.838411 0.381381 0.260330 H\n0.161589 0.881381 0.239670 H\n0.161589 0.618619 0.739670 H\n0.838411 0.118619 0.760330 H\n0.806675 0.280490 0.172172 H\n0.193325 0.780490 0.327828 H\n0.193325 0.719510 0.827828 H\n0.806675 0.219510 0.672172 H\n0.980038 0.336135 0.253115 H\n0.019962 0.836135 0.246885 H\n0.019962 0.663865 0.746885 H\n0.980038 0.163865 0.753115 H\n0.838515 0.483877 0.161461 C\n0.161485 0.983877 0.338539 C\n0.161485 0.516123 0.838539 C\n0.838515 0.016123 0.661461 C\n0.883202 0.481118 0.101246 C\n0.116798 0.981118 0.398754 C\n0.116798 0.518882 0.898754 C\n0.883202 0.018882 0.601246 C\n0.867179 0.363853 0.215786 C\n0.132821 0.863853 0.284214 C\n0.132821 0.636147 0.784214 C\n0.867179 0.136147 0.715786 C\n0.504194 0.839737 0.325850 C\n0.495806 0.339737 0.174150 C\n0.495806 0.160263 0.674150 C\n0.504194 0.660263 0.825850 C\n0.678134 0.024250 0.202607 C\n0.321866 0.524250 0.297393 C\n0.321866 0.975750 0.797393 C\n0.678134 0.475750 0.702607 C\n0.474408 0.721500 0.054440 C\n0.525592 0.221500 0.445560 C\n0.525592 0.278500 0.945560 C\n0.474408 0.778500 0.554440 C\n0.228958 0.135013 0.176570 C\n0.771042 0.635013 0.323430 C\n0.771042 0.864987 0.823430 C\n0.228958 0.364987 0.676570 C\n0.226744 0.098393 0.970765 C\n0.773256 0.598393 0.529235 C\n0.773256 0.901607 0.029235 C\n0.226744 0.401607 0.470765 C\n0.135440 0.729113 0.064399 C\n0.864560 0.229113 0.435601 C\n0.864560 0.270887 0.935601 C\n0.135440 0.770887 0.564399 C\n0.780657 0.581717 0.165064 O\n0.219343 0.081717 0.334936 O\n0.219343 0.418283 0.834936 O\n0.780657 0.918283 0.665064 O\n0.444318 0.808701 0.245673 O\n0.555682 0.308701 0.254327 O\n0.555682 0.191299 0.754327 O\n0.444318 0.691299 0.745673 O\n0.552114 0.950541 0.360208 O\n0.447886 0.450541 0.139792 O\n0.447886 0.049459 0.639792 O\n0.552114 0.549459 0.860208 O\n0.578111 0.016836 0.211882 O\n0.421889 0.516836 0.288118 O\n0.421889 0.983164 0.788118 O\n0.578111 0.483164 0.711882 O\n0.667827 0.005317 0.133844 O\n0.332173 0.505317 0.366156 O\n0.332173 0.994683 0.866156 O\n0.667827 0.494683 0.633844 O\n0.454135 0.751935 0.112084 O\n0.545865 0.251935 0.387916 O\n0.545865 0.248065 0.887916 O\n0.454135 0.748065 0.612084 O\n0.480151 0.798737 0.005199 O\n0.519849 0.298737 0.494801 O\n0.519849 0.201263 0.994801 O\n0.480151 0.701263 0.505199 O\n0.342245 0.083220 0.192060 O\n0.657755 0.583220 0.307940 O\n0.657755 0.916780 0.807940 O\n0.342245 0.416780 0.692060 O\n0.102610 0.110717 0.113421 O\n0.897390 0.610717 0.386579 O\n0.897390 0.889283 0.886579 O\n0.102610 0.389283 0.613421 O\n0.337012 0.027130 0.024101 O\n0.662988 0.527130 0.475899 O\n0.662988 0.972870 0.975899 O\n0.337012 0.472870 0.524101 O\n0.112596 0.101570 0.963150 O\n0.887404 0.601570 0.536850 O\n0.887404 0.898430 0.036850 O\n0.112596 0.398430 0.463150 O\n0.169792 0.849690 0.066793 O\n0.830208 0.349690 0.433207 O\n0.830208 0.150310 0.933207 O\n0.169792 0.650310 0.566793 O\n0.217132 0.634176 0.105648 O\n0.782868 0.134176 0.394352 O\n0.782868 0.365824 0.894352 O\n0.217132 0.865824 0.605648 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.9115885594185558,
"density_atomic": 0.08122232903146832,
"volume": 1822.1590265240943,
"volume_molar": 7.4143906384004525,
"formula_full": "Zn12 H48 C36 O52",
"formula_reduced": "Zn3H12C9O13",
"formula_anonymous": "A3B9C12D13",
"energy": -925.43092681,
"energy_per_atom": -6.252911667635135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -889.70692681,
"band_gap": 3.7954,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2376508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.968000Z",
"spacegroup": 14
},
{
"id": "mp-683793",
"created_at": "2022-09-04T14:46:26.760808Z",
"structure_string": "Fe16 Te8 Mo4 C56 S8 O56\n1.0\n11.737259 0.000000 0.000000\n0.000000 14.574568 0.000000\n0.000000 0.000000 15.603315\nFe Te Mo C S O\n16 8 4 56 8 56\ndirect\n0.435546 0.009223 0.404522 Fe\n0.838440 0.903903 0.530425 Fe\n0.564454 0.990777 0.904522 Fe\n0.338440 0.596097 0.030425 Fe\n0.751875 0.870513 0.309872 Fe\n0.929852 0.736863 0.927398 Fe\n0.429852 0.763137 0.427398 Fe\n0.248125 0.129487 0.809872 Fe\n0.251875 0.629487 0.809872 Fe\n0.935546 0.490777 0.904522 Fe\n0.661560 0.403903 0.530425 Fe\n0.070148 0.263137 0.427398 Fe\n0.748125 0.370513 0.309872 Fe\n0.570148 0.236863 0.927398 Fe\n0.064454 0.509223 0.404522 Fe\n0.161560 0.096097 0.030425 Fe\n0.776286 0.762332 0.441544 Te\n0.723714 0.262332 0.441544 Te\n0.223714 0.237668 0.941544 Te\n0.997789 0.373615 0.310666 Te\n0.502211 0.873615 0.310666 Te\n0.497789 0.126385 0.810666 Te\n0.002211 0.626385 0.810666 Te\n0.276286 0.737668 0.941544 Te\n0.106831 0.608772 0.974552 Mo\n0.393169 0.108772 0.974552 Mo\n0.893169 0.391228 0.474552 Mo\n0.606831 0.891228 0.474552 Mo\n0.097973 0.131778 0.798140 C\n0.156779 0.991223 0.090426 C\n0.197714 0.513359 0.351127 C\n0.802286 0.486641 0.851127 C\n0.014864 0.097315 0.002109 C\n0.224490 0.724857 0.738337 C\n0.092745 0.193951 0.520626 C\n0.765544 0.455781 0.227448 C\n0.904781 0.403814 0.982008 C\n0.207085 0.254378 0.380388 C\n0.724490 0.775143 0.238337 C\n0.985918 0.586682 0.337581 C\n0.514082 0.086682 0.337581 C\n0.402411 0.998497 0.051680 C\n0.147343 0.166251 0.123845 C\n0.647343 0.333749 0.623845 C\n0.902027 0.868222 0.298140 C\n0.907255 0.806049 0.020626 C\n0.898980 0.317594 0.584312 C\n0.497263 0.670269 0.371432 C\n0.843221 0.008777 0.590426 C\n0.002737 0.170269 0.371432 C\n0.275510 0.224857 0.738337 C\n0.775510 0.275143 0.238337 C\n0.592745 0.306049 0.020626 C\n0.407255 0.693951 0.520626 C\n0.485136 0.597315 0.002109 C\n0.402027 0.631778 0.798140 C\n0.292915 0.754378 0.380388 C\n0.343221 0.491223 0.090426 C\n0.398980 0.182406 0.084312 C\n0.985136 0.902685 0.502109 C\n0.597973 0.368222 0.298140 C\n0.792915 0.745622 0.880388 C\n0.265544 0.044219 0.727448 C\n0.234456 0.544219 0.727448 C\n0.514864 0.402685 0.502109 C\n0.595219 0.903814 0.982008 C\n0.697714 0.986641 0.851127 C\n0.734456 0.955781 0.227448 C\n0.485918 0.913318 0.837581 C\n0.352657 0.666251 0.123845 C\n0.502737 0.329731 0.871432 C\n0.997263 0.829731 0.871432 C\n0.101020 0.682406 0.084312 C\n0.302286 0.013359 0.351127 C\n0.656779 0.508777 0.590426 C\n0.902411 0.501503 0.551680 C\n0.597589 0.001503 0.551680 C\n0.852657 0.833749 0.623845 C\n0.707085 0.245622 0.880388 C\n0.097589 0.498497 0.051680 C\n0.404781 0.096186 0.482008 C\n0.095219 0.596186 0.482008 C\n0.014082 0.413318 0.837581 C\n0.601020 0.817594 0.584312 C\n0.598723 0.105002 0.999335 S\n0.901277 0.605002 0.999335 S\n0.765518 0.979528 0.415222 S\n0.265518 0.520472 0.915222 S\n0.734482 0.479528 0.415222 S\n0.234482 0.020472 0.915222 S\n0.401277 0.894998 0.499335 S\n0.098723 0.394998 0.499335 S\n0.593064 0.778648 0.649070 O\n0.882373 0.346229 0.030511 O\n0.785383 0.980925 0.817005 O\n0.093064 0.721352 0.149070 O\n0.906936 0.278648 0.649070 O\n0.617627 0.846229 0.030511 O\n0.999563 0.870060 0.288139 O\n0.418388 0.402913 0.486022 O\n0.285383 0.519075 0.317005 O\n0.297629 0.247496 0.351145 O\n0.903749 0.562052 0.600548 O\n0.202371 0.747496 0.351145 O\n0.711288 0.714306 0.191840 O\n0.849955 0.077096 0.627857 O\n0.864251 0.788962 0.684635 O\n0.288712 0.285694 0.691840 O\n0.214617 0.019075 0.317005 O\n0.135749 0.211038 0.184635 O\n0.563213 0.135700 0.292060 O\n0.499563 0.629940 0.788139 O\n0.117627 0.653771 0.530511 O\n0.462011 0.389094 0.832373 O\n0.596251 0.062052 0.600548 O\n0.349955 0.422904 0.127857 O\n0.650045 0.577096 0.627857 O\n0.537989 0.610906 0.332373 O\n0.150045 0.922904 0.127857 O\n0.767702 0.509348 0.172904 O\n0.635749 0.288962 0.684635 O\n0.081612 0.902913 0.486022 O\n0.267702 0.990652 0.672904 O\n0.037989 0.889094 0.832373 O\n0.403749 0.937948 0.100548 O\n0.500437 0.370060 0.288139 O\n0.702371 0.752504 0.851145 O\n0.581612 0.597087 0.986022 O\n0.609472 0.353557 0.079017 O\n0.918388 0.097087 0.986022 O\n0.000437 0.129940 0.788139 O\n0.406936 0.221352 0.149070 O\n0.211288 0.785694 0.691840 O\n0.063213 0.364300 0.792060 O\n0.788712 0.214306 0.191840 O\n0.797629 0.252504 0.851145 O\n0.936787 0.635700 0.292060 O\n0.382373 0.153771 0.530511 O\n0.096251 0.437948 0.100548 O\n0.732298 0.009348 0.172904 O\n0.962011 0.110906 0.332373 O\n0.890528 0.853557 0.079017 O\n0.390528 0.646443 0.579017 O\n0.714617 0.480925 0.817005 O\n0.109472 0.146443 0.579017 O\n0.364251 0.711038 0.184635 O\n0.232298 0.490652 0.672904 O\n0.436787 0.864300 0.792060 O\n",
"nsites": 148,
"nelements": 6,
"elements": [
"Fe",
"Te",
"Mo",
"C",
"S",
"O"
],
"chemical_system": "C-Fe-Mo-O-S-Te",
"density": 2.5650782625449664,
"density_atomic": 0.0554475626614279,
"volume": 2669.188561158455,
"volume_molar": 10.860965696133842,
"formula_full": "Fe16 Te8 Mo4 C56 S8 O56",
"formula_reduced": "Fe4Te2MoC14(SO7)2",
"formula_anonymous": "AB2C2D4E14F14",
"energy": -1114.41383654,
"energy_per_atom": -7.5298232198648645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1019.63783654,
"band_gap": 1.2022,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028514,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.512000Z",
"spacegroup": 33
}
]
}