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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=1718",
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"results": [
{
"id": "mp-1100085",
"created_at": "2022-09-04T14:46:13.374352Z",
"structure_string": "Ba24 Sr8 Co8 Cu24 O80\n1.0\n0.014830 0.002081 11.424716\n11.417160 0.006462 0.013071\n-5.704852 16.134594 -5.714918\nBa Sr Co Cu O\n24 8 8 24 80\ndirect\n0.302471 0.054374 0.118630 Ba\n0.304129 0.061123 0.620182 Ba\n0.306892 0.552180 0.119446 Ba\n0.805718 0.057431 0.121402 Ba\n0.804975 0.554907 0.120109 Ba\n0.804347 0.551848 0.616219 Ba\n0.186387 0.447647 0.383958 Ba\n0.186304 0.952174 0.386499 Ba\n0.183172 0.945177 0.877392 Ba\n0.693670 0.445906 0.385545 Ba\n0.684248 0.442616 0.878867 Ba\n0.692505 0.946983 0.384590 Ba\n0.683543 0.944022 0.878328 Ba\n0.058249 0.312914 0.118509 Ba\n0.059233 0.814253 0.119870 Ba\n0.551675 0.316886 0.120180 Ba\n0.550725 0.812608 0.119580 Ba\n0.557702 0.810048 0.618837 Ba\n0.437530 0.188395 0.384269 Ba\n0.441745 0.688636 0.385425 Ba\n0.438413 0.690434 0.879793 Ba\n0.934582 0.187448 0.878755 Ba\n0.939926 0.687854 0.384762 Ba\n0.933035 0.686768 0.878004 Ba\n0.303941 0.553108 0.607827 Sr\n0.807680 0.054275 0.611828 Sr\n0.191865 0.435713 0.886027 Sr\n0.052724 0.307810 0.611532 Sr\n0.055043 0.802370 0.609527 Sr\n0.548732 0.307664 0.608645 Sr\n0.440645 0.194878 0.887648 Sr\n0.944710 0.195004 0.393474 Sr\n0.998827 0.004790 0.998470 Co\n0.997594 0.500923 0.997460 Co\n0.496055 0.003860 0.998802 Co\n0.501566 0.004626 0.506499 Co\n0.487384 0.491325 0.994707 Co\n0.242231 0.742203 0.990551 Co\n0.744554 0.249951 0.000041 Co\n0.748614 0.751580 0.004709 Co\n0.001153 0.005241 0.508368 Cu\n0.003799 0.503414 0.509380 Cu\n0.498549 0.500316 0.503073 Cu\n0.245108 0.245743 0.995287 Cu\n0.249290 0.256254 0.506828 Cu\n0.249536 0.753283 0.506707 Cu\n0.752159 0.251602 0.506146 Cu\n0.754753 0.754306 0.509155 Cu\n0.118337 0.108633 0.250729 Cu\n0.117339 0.106119 0.745209 Cu\n0.120020 0.606442 0.247916 Cu\n0.121090 0.595019 0.751019 Cu\n0.620382 0.105660 0.248368 Cu\n0.615622 0.110259 0.749752 Cu\n0.621920 0.606854 0.249218 Cu\n0.610272 0.593782 0.743352 Cu\n0.373643 0.394846 0.253920 Cu\n0.362031 0.396063 0.748889 Cu\n0.371561 0.894754 0.253873 Cu\n0.366066 0.898990 0.751313 Cu\n0.870306 0.388000 0.246983 Cu\n0.867551 0.391082 0.748244 Cu\n0.870938 0.895571 0.249917 Cu\n0.869441 0.900080 0.747676 Cu\n0.115922 0.131018 0.500053 O\n0.121587 0.126694 0.993776 O\n0.123148 0.626370 0.503151 O\n0.130810 0.630037 0.992668 O\n0.615878 0.118753 0.502742 O\n0.625558 0.136094 0.994230 O\n0.622566 0.625558 0.500531 O\n0.632548 0.637617 0.995899 O\n0.109679 0.387494 0.999545 O\n0.125037 0.378628 0.508321 O\n0.104777 0.883828 0.999912 O\n0.127582 0.878329 0.509505 O\n0.609245 0.387006 0.000661 O\n0.625458 0.369482 0.506096 O\n0.609423 0.888911 0.002970 O\n0.633899 0.880892 0.511022 O\n0.370624 0.131317 0.501367 O\n0.379903 0.112709 0.993832 O\n0.367739 0.628033 0.500326 O\n0.377071 0.607966 0.990428 O\n0.870265 0.125074 0.499368 O\n0.876383 0.108934 0.995174 O\n0.876551 0.625252 0.501796 O\n0.880593 0.611566 0.995284 O\n0.365023 0.369246 0.998634 O\n0.374092 0.379671 0.507230 O\n0.356068 0.863270 0.001481 O\n0.386140 0.890073 0.507972 O\n0.858253 0.363480 0.001251 O\n0.880580 0.374585 0.506936 O\n0.856285 0.862733 0.001503 O\n0.881010 0.881472 0.511700 O\n0.063468 0.085656 0.137727 O\n0.063419 0.098498 0.636806 O\n0.064378 0.584384 0.135064 O\n0.082949 0.589430 0.643579 O\n0.562460 0.088351 0.136159 O\n0.568710 0.098412 0.640472 O\n0.564253 0.586231 0.137107 O\n0.560230 0.577656 0.632746 O\n0.430882 0.415364 0.365417 O\n0.429063 0.405140 0.859601 O\n0.431171 0.916914 0.365273 O\n0.426062 0.919913 0.863996 O\n0.926037 0.395734 0.354433 O\n0.934250 0.415941 0.861221 O\n0.926429 0.910254 0.359253 O\n0.927083 0.914155 0.858231 O\n0.317486 0.301352 0.143071 O\n0.318117 0.306699 0.637923 O\n0.316885 0.799219 0.143400 O\n0.322916 0.797312 0.643389 O\n0.812589 0.300364 0.133748 O\n0.824414 0.292094 0.639466 O\n0.820932 0.801103 0.137286 O\n0.827914 0.800464 0.639883 O\n0.175891 0.201339 0.360515 O\n0.187683 0.197558 0.856238 O\n0.175862 0.701539 0.356983 O\n0.180997 0.695288 0.861773 O\n0.685119 0.195690 0.358517 O\n0.675378 0.200064 0.861906 O\n0.679027 0.699305 0.358581 O\n0.675611 0.692755 0.852868 O\n0.490199 0.006465 0.249706 O\n0.481977 0.026905 0.759164 O\n0.494732 0.502945 0.250273 O\n0.463069 0.523236 0.742732 O\n0.987088 0.022014 0.259283 O\n0.975745 0.024470 0.743446 O\n0.993818 0.501718 0.249604 O\n0.977642 0.515301 0.748162 O\n0.244013 0.497067 0.249583 O\n0.211827 0.452026 0.752384 O\n0.238959 0.994257 0.249930 O\n0.217770 0.971336 0.736674 O\n0.745086 0.496205 0.250176 O\n0.718598 0.463858 0.739136 O\n0.735563 0.987733 0.245529 O\n0.734348 0.993170 0.747998 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.737288587792383,
"density_atomic": 0.06840483883484166,
"volume": 2105.1142353785403,
"volume_molar": 8.803676556478708,
"formula_full": "Ba24 Sr8 Co8 Cu24 O80",
"formula_reduced": "Ba3SrCoCu3O10",
"formula_anonymous": "ABC3D3E10",
"energy": -883.48153664,
"energy_per_atom": -6.135288448888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -815.41753664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.6807659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.331000Z",
"spacegroup": 1
},
{
"id": "mp-1204363",
"created_at": "2022-09-04T14:40:29.657667Z",
"structure_string": "Sn2 H20 C6 Br6 N2\n1.0\n13.610430 0.000000 0.000000\n0.000000 6.860991 0.000000\n0.000000 0.707500 6.950624\nSn H C Br N\n2 20 6 6 2\ndirect\n0.992453 0.434393 0.534841 Sn\n0.492453 0.565607 0.465159 Sn\n0.833663 0.135650 0.854512 H\n0.333663 0.864350 0.145488 H\n0.861315 0.082491 0.186541 H\n0.361315 0.917509 0.813459 H\n0.781249 0.873021 0.200098 H\n0.281249 0.126979 0.799902 H\n0.894801 0.870048 0.069091 H\n0.394801 0.129952 0.930909 H\n0.725938 0.291954 0.049511 H\n0.225938 0.708046 0.950489 H\n0.664213 0.225485 0.837644 H\n0.164213 0.774515 0.162356 H\n0.645723 0.083442 0.066381 H\n0.145723 0.916558 0.933619 H\n0.214287 0.043135 0.316742 H\n0.714287 0.956865 0.683258 H\n0.322505 0.179410 0.238604 H\n0.822505 0.820590 0.761396 H\n0.208763 0.219001 0.108753 H\n0.708763 0.780999 0.891247 H\n0.833896 0.961571 0.110768 C\n0.333896 0.038429 0.889232 C\n0.698017 0.170475 0.974845 C\n0.198017 0.829525 0.025155 C\n0.254910 0.111263 0.192258 C\n0.754910 0.888737 0.807742 C\n0.796186 0.439226 0.489164 Br\n0.296186 0.560774 0.510836 Br\n0.006136 0.040465 0.560630 Br\n0.506136 0.959535 0.439370 Br\n0.983959 0.435712 0.920978 Br\n0.483959 0.564288 0.079022 Br\n0.783257 0.044987 0.931485 N\n0.283257 0.955013 0.068515 N\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Sn",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-Sn",
"density": 2.1415774197800688,
"density_atomic": 0.05546512668235482,
"volume": 649.0564820336508,
"volume_molar": 10.857526377769599,
"formula_full": "Sn2 H20 C6 Br6 N2",
"formula_reduced": "SnH10C3Br3N",
"formula_anonymous": "ABC3D3E10",
"energy": -174.12279915,
"energy_per_atom": -4.836744420833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.19679915,
"band_gap": 3.3584,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001811,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.463000Z",
"spacegroup": 4
},
{
"id": "mp-1076505",
"created_at": "2022-09-04T14:42:22.511426Z",
"structure_string": "Sr24 Ca8 Ti8 Mn24 O80\n1.0\n0.009756 -0.017523 11.157483\n11.327867 0.010822 0.009952\n-5.654043 15.848297 -5.607811\nSr Ca Ti Mn O\n24 8 8 24 80\ndirect\n0.307405 0.059555 0.609417 Sr\n0.307571 0.559907 0.609073 Sr\n0.809176 0.061399 0.609280 Sr\n0.809898 0.560007 0.610304 Sr\n0.197845 0.438662 0.390499 Sr\n0.193540 0.436708 0.888988 Sr\n0.194528 0.938921 0.388214 Sr\n0.699111 0.439929 0.389636 Sr\n0.697294 0.439908 0.889814 Sr\n0.701906 0.938675 0.389965 Sr\n0.695269 0.936860 0.888210 Sr\n0.058931 0.295300 0.111663 Sr\n0.058350 0.299411 0.609092 Sr\n0.058693 0.797855 0.609900 Sr\n0.557761 0.300540 0.608717 Sr\n0.557595 0.801026 0.113178 Sr\n0.559973 0.797612 0.609832 Sr\n0.447607 0.201268 0.387743 Sr\n0.441062 0.200543 0.888542 Sr\n0.447496 0.698124 0.387708 Sr\n0.445166 0.699499 0.888956 Sr\n0.947449 0.199428 0.388572 Sr\n0.949187 0.203679 0.889990 Sr\n0.947857 0.699775 0.388460 Sr\n0.301974 0.068416 0.109237 Ca\n0.302848 0.563171 0.109538 Ca\n0.804228 0.065330 0.107873 Ca\n0.803507 0.565957 0.110222 Ca\n0.196029 0.936643 0.892482 Ca\n0.053621 0.798096 0.109575 Ca\n0.550507 0.292577 0.110407 Ca\n0.944934 0.702185 0.891663 Ca\n0.003371 0.998140 0.998099 Ti\n0.005640 0.504290 0.006523 Ti\n0.500228 0.000243 0.001507 Ti\n0.504630 0.999132 0.499060 Ti\n0.503322 0.503477 0.005675 Ti\n0.249243 0.751553 0.002667 Ti\n0.749366 0.251158 0.001463 Ti\n0.757149 0.751008 0.002775 Ti\n0.005019 0.998489 0.499371 Mn\n0.004724 0.500496 0.500021 Mn\n0.505230 0.501621 0.500382 Mn\n0.254989 0.251141 0.001853 Mn\n0.253764 0.248887 0.499276 Mn\n0.254346 0.749795 0.499121 Mn\n0.754010 0.250161 0.499065 Mn\n0.755962 0.748937 0.499715 Mn\n0.104433 0.090343 0.243567 Mn\n0.110637 0.092344 0.750591 Mn\n0.110371 0.595866 0.248255 Mn\n0.112566 0.601954 0.753396 Mn\n0.606549 0.097329 0.245746 Mn\n0.612369 0.097168 0.749940 Mn\n0.610136 0.589959 0.247251 Mn\n0.617251 0.597495 0.751505 Mn\n0.360594 0.402940 0.248549 Mn\n0.363045 0.405102 0.752849 Mn\n0.358381 0.904292 0.246930 Mn\n0.361351 0.904023 0.752622 Mn\n0.854570 0.400504 0.244936 Mn\n0.862535 0.408777 0.754498 Mn\n0.864025 0.906554 0.247169 Mn\n0.864750 0.901962 0.750516 Mn\n0.126379 0.122979 0.493992 O\n0.123218 0.108346 0.990877 O\n0.127683 0.625430 0.492390 O\n0.122124 0.625476 0.987151 O\n0.624747 0.121316 0.492690 O\n0.627224 0.124326 0.993359 O\n0.623747 0.621294 0.492433 O\n0.630292 0.623439 0.992027 O\n0.131613 0.391385 0.011853 O\n0.131927 0.374850 0.504746 O\n0.139530 0.878721 0.016488 O\n0.132035 0.880131 0.507583 O\n0.638673 0.379243 0.013898 O\n0.631028 0.375529 0.504795 O\n0.641232 0.880423 0.012874 O\n0.632140 0.878912 0.507217 O\n0.375923 0.118125 0.491657 O\n0.380175 0.112193 0.991738 O\n0.376180 0.620646 0.493232 O\n0.376849 0.617992 0.991304 O\n0.875707 0.121462 0.494569 O\n0.876491 0.115936 0.992243 O\n0.873343 0.622069 0.491582 O\n0.879139 0.623167 0.990178 O\n0.395166 0.389938 0.016452 O\n0.379640 0.375650 0.503445 O\n0.387118 0.885616 0.014027 O\n0.385046 0.881552 0.507774 O\n0.885032 0.389393 0.014484 O\n0.878955 0.375873 0.504795 O\n0.889543 0.880508 0.014485 O\n0.883725 0.880636 0.506639 O\n0.078053 0.082502 0.128691 O\n0.075794 0.080397 0.634993 O\n0.079175 0.597946 0.126264 O\n0.075089 0.585465 0.633015 O\n0.581615 0.089028 0.127949 O\n0.573859 0.084230 0.627383 O\n0.585692 0.589838 0.126337 O\n0.574518 0.581606 0.631782 O\n0.440728 0.419934 0.364300 O\n0.448218 0.417454 0.873327 O\n0.444894 0.918070 0.370775 O\n0.450948 0.915540 0.875350 O\n0.936507 0.419402 0.362392 O\n0.941300 0.416672 0.871460 O\n0.944371 0.918053 0.368388 O\n0.951888 0.903955 0.876153 O\n0.331746 0.287995 0.138157 O\n0.327509 0.301726 0.639091 O\n0.325408 0.778396 0.125253 O\n0.323969 0.801613 0.634681 O\n0.826736 0.283907 0.126952 O\n0.829978 0.307312 0.641331 O\n0.831507 0.781547 0.126842 O\n0.824296 0.795082 0.628858 O\n0.183991 0.189988 0.357163 O\n0.189434 0.203418 0.863091 O\n0.193845 0.705448 0.368404 O\n0.201563 0.719864 0.877510 O\n0.683037 0.195018 0.360385 O\n0.700450 0.209657 0.877836 O\n0.691669 0.702021 0.368363 O\n0.704400 0.708485 0.875288 O\n0.424751 0.070864 0.238957 O\n0.432432 0.065849 0.752380 O\n0.422687 0.561396 0.238869 O\n0.438766 0.563971 0.752311 O\n0.925004 0.074865 0.239321 O\n0.937712 0.071488 0.752451 O\n0.922918 0.559991 0.238953 O\n0.933838 0.574061 0.760743 O\n0.185138 0.427869 0.247961 O\n0.187988 0.434790 0.752658 O\n0.171231 0.927291 0.240372 O\n0.184108 0.933375 0.760568 O\n0.672225 0.415009 0.240080 O\n0.686645 0.429393 0.751543 O\n0.683777 0.940868 0.248134 O\n0.686093 0.932688 0.752319 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.481607054541543,
"density_atomic": 0.07190500128599912,
"volume": 2002.6423395397221,
"volume_molar": 8.375134764336057,
"formula_full": "Sr24 Ca8 Ti8 Mn24 O80",
"formula_reduced": "Sr3CaTiMn3O10",
"formula_anonymous": "ABC3D3E10",
"energy": -1140.01327488,
"energy_per_atom": -7.916758853333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1045.02127488,
"band_gap": 0.0005000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 103.7012633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.503000Z",
"spacegroup": 1
},
{
"id": "mp-1099678",
"created_at": "2022-09-04T14:41:32.609741Z",
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{
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"structure_string": "Al8 H24 N8 Cl24\n1.0\n10.109419 0.000000 0.000000\n0.000000 10.421956 0.000000\n0.000000 0.000000 11.735433\nAl H N Cl\n8 24 8 24\ndirect\n0.177357 0.597840 0.669668 Al\n0.177357 0.902160 0.169668 Al\n0.322643 0.097840 0.669668 Al\n0.322643 0.402160 0.169668 Al\n0.677357 0.597840 0.830332 Al\n0.677357 0.902160 0.330332 Al\n0.822643 0.097840 0.830332 Al\n0.822643 0.402160 0.330332 Al\n0.986542 0.748874 0.144105 H\n0.986542 0.751126 0.644105 H\n0.036595 0.795664 0.016956 H\n0.036595 0.704336 0.516956 H\n0.118916 0.683662 0.086475 H\n0.118916 0.816338 0.586475 H\n0.381084 0.183662 0.086475 H\n0.381084 0.316338 0.586475 H\n0.463405 0.204336 0.516956 H\n0.463405 0.295664 0.016956 H\n0.513458 0.248874 0.144105 H\n0.513458 0.251126 0.644105 H\n0.486542 0.748874 0.355895 H\n0.486542 0.751126 0.855895 H\n0.536595 0.704336 0.983044 H\n0.536595 0.795664 0.483044 H\n0.618916 0.683662 0.413525 H\n0.618916 0.816338 0.913525 H\n0.881084 0.183662 0.413525 H\n0.881084 0.316338 0.913525 H\n0.963405 0.204336 0.983044 H\n0.963405 0.295664 0.483044 H\n0.013458 0.251126 0.855895 H\n0.013458 0.248874 0.355895 H\n0.069431 0.769525 0.096589 N\n0.069431 0.730475 0.596589 N\n0.430569 0.230475 0.596589 N\n0.430569 0.269525 0.096589 N\n0.569431 0.769525 0.403411 N\n0.569431 0.730475 0.903411 N\n0.930569 0.230475 0.903411 N\n0.930569 0.269525 0.403411 N\n0.053823 0.069524 0.168713 Cl\n0.053823 0.430476 0.668713 Cl\n0.150371 0.426442 0.066624 Cl\n0.150371 0.073558 0.566624 Cl\n0.221680 0.674766 0.834074 Cl\n0.221680 0.825234 0.334074 Cl\n0.278320 0.174766 0.834074 Cl\n0.278320 0.325234 0.334074 Cl\n0.349629 0.573558 0.566624 Cl\n0.349629 0.926442 0.066624 Cl\n0.446177 0.569524 0.168713 Cl\n0.446177 0.930476 0.668713 Cl\n0.553823 0.069524 0.331287 Cl\n0.553823 0.430476 0.831287 Cl\n0.650371 0.426442 0.433376 Cl\n0.650371 0.073558 0.933376 Cl\n0.721680 0.674766 0.665926 Cl\n0.721680 0.825234 0.165926 Cl\n0.778320 0.325234 0.165926 Cl\n0.778320 0.174766 0.665926 Cl\n0.849629 0.573558 0.933376 Cl\n0.849629 0.926442 0.433376 Cl\n0.946177 0.930476 0.831287 Cl\n0.946177 0.569524 0.331287 Cl\n",
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