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=is_magnetic&page=12186",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12184",
"results": [
{
"id": "mp-1043147",
"created_at": "2022-09-04T14:39:26.204971Z",
"structure_string": "Sr4 Y2 Cr2 Cu4 O14\n1.0\n5.342026 0.028655 -1.241386\n-0.262145 5.420325 -1.270527\n-0.001293 -0.024319 12.271298\nSr Y Cr Cu O\n4 2 2 4 14\ndirect\n0.344328 0.332780 0.707258 Sr\n0.640007 0.666008 0.294506 Sr\n0.847139 0.871465 0.706982 Sr\n0.137441 0.127201 0.294133 Sr\n0.988294 0.999382 0.000824 Y\n0.487999 0.499435 0.000441 Y\n0.281289 0.685485 0.500786 Cr\n0.777139 0.325016 0.500601 Cr\n0.922392 0.436363 0.871202 Cu\n0.053262 0.564190 0.133261 Cu\n0.420960 0.931570 0.868048 Cu\n0.551591 0.066136 0.130221 Cu\n0.109346 0.368741 0.500888 O\n0.653125 0.634554 0.500498 O\n0.185693 0.199629 0.875233 O\n0.311331 0.801026 0.125800 O\n0.686372 0.175913 0.875440 O\n0.811198 0.825419 0.126050 O\n0.659655 0.671272 0.871743 O\n0.788639 0.326671 0.130870 O\n0.159030 0.696052 0.870726 O\n0.287998 0.300245 0.129469 O\n0.289307 0.867886 0.646834 O\n0.631650 0.131357 0.364424 O\n0.765675 0.265574 0.636047 O\n0.147194 0.723269 0.354610 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Y",
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-O-Sr-Y",
"density": 5.190860204586446,
"density_atomic": 0.07319153571435291,
"volume": 355.23233316856584,
"volume_molar": 8.227919664785848,
"formula_full": "Sr4 Y2 Cr2 Cu4 O14",
"formula_reduced": "Sr2YCrCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -187.64844226,
"energy_per_atom": -7.217247779230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.03244226,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0265115,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.628000Z",
"spacegroup": 8
},
{
"id": "mp-699477",
"created_at": "2022-09-04T14:39:26.167902Z",
"structure_string": "Na4 H24 Ru4 N4 Cl16 O16\n1.0\n15.321118 0.000000 0.000000\n0.000000 8.324806 0.000000\n0.000000 6.534146 11.902289\nNa H Ru N Cl O\n4 24 4 4 16 16\ndirect\n0.101729 0.905225 0.884833 Na\n0.398271 0.905225 0.384833 Na\n0.898271 0.094775 0.115167 Na\n0.601729 0.094775 0.615167 Na\n0.310981 0.768191 0.719830 H\n0.189019 0.768191 0.219830 H\n0.689019 0.231809 0.280170 H\n0.810981 0.231809 0.780170 H\n0.699512 0.229153 0.902778 H\n0.800488 0.229153 0.402778 H\n0.300488 0.770847 0.097222 H\n0.199512 0.770847 0.597222 H\n0.703640 0.145324 0.895994 H\n0.796360 0.145324 0.395994 H\n0.296360 0.854676 0.104006 H\n0.203640 0.854676 0.604006 H\n0.965463 0.535836 0.793252 H\n0.534537 0.535836 0.293252 H\n0.034537 0.464164 0.206748 H\n0.465463 0.464164 0.706748 H\n0.746166 0.782609 0.784207 H\n0.753834 0.782609 0.284207 H\n0.253834 0.217391 0.215793 H\n0.246166 0.217391 0.715793 H\n0.500921 0.973751 0.983890 H\n0.999079 0.973751 0.483890 H\n0.499079 0.026249 0.016110 H\n0.000921 0.026249 0.516110 H\n0.886476 0.350829 0.701032 Ru\n0.613524 0.350829 0.201032 Ru\n0.113524 0.649171 0.298968 Ru\n0.386476 0.649171 0.798968 Ru\n0.968934 0.182487 0.697052 N\n0.531066 0.182487 0.197052 N\n0.031066 0.817513 0.302948 N\n0.468934 0.817513 0.802948 N\n0.937430 0.265694 0.892021 Cl\n0.562570 0.265694 0.392021 Cl\n0.062570 0.734306 0.107979 Cl\n0.437430 0.734306 0.607979 Cl\n0.765118 0.951861 0.717196 Cl\n0.734882 0.951861 0.217196 Cl\n0.234882 0.048139 0.282804 Cl\n0.265118 0.048139 0.782804 Cl\n0.796830 0.416732 0.550846 Cl\n0.703170 0.416732 0.050846 Cl\n0.203170 0.583268 0.449154 Cl\n0.296830 0.583268 0.949154 Cl\n0.959248 0.667532 0.687092 Cl\n0.540752 0.667532 0.187092 Cl\n0.040752 0.332468 0.312908 Cl\n0.459248 0.332468 0.812908 Cl\n0.149583 0.217953 0.915168 O\n0.350417 0.217953 0.415168 O\n0.850417 0.782047 0.084832 O\n0.649583 0.782047 0.584832 O\n0.013179 0.262776 0.608841 O\n0.486821 0.262776 0.108841 O\n0.986821 0.737224 0.391159 O\n0.513179 0.737224 0.891159 O\n0.125692 0.296664 0.968327 O\n0.374308 0.296664 0.468327 O\n0.874308 0.703336 0.031673 O\n0.625692 0.703336 0.531673 O\n0.515061 0.020854 0.272730 O\n0.984939 0.020854 0.772730 O\n0.484939 0.979146 0.727270 O\n0.015061 0.979146 0.227270 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Na",
"H",
"Ru",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-Na-O-Ru",
"density": 1.531042999115876,
"density_atomic": 0.04479338082909026,
"volume": 1518.0814384039218,
"volume_molar": 13.444264863546598,
"formula_full": "Na4 H24 Ru4 N4 Cl16 O16",
"formula_reduced": "NaH6RuN(ClO)4",
"formula_anonymous": "ABCD4E4F6",
"energy": -297.84346089,
"energy_per_atom": -4.380050895441177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.44346089,
"band_gap": 0.3978000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0128964,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.350000Z",
"spacegroup": 14
},
{
"id": "mp-1245294",
"created_at": "2022-09-04T14:39:26.170314Z",
"structure_string": "Ti50 O50\n1.0\n10.637669 0.376976 0.772217\n0.378554 10.318217 0.201415\n0.769711 0.205628 10.827619\nTi O\n50 50\ndirect\n0.329954 0.274080 0.166138 Ti\n0.353617 0.776713 0.461584 Ti\n0.602693 0.890424 0.335946 Ti\n0.939743 0.979128 0.853663 Ti\n0.350821 0.010786 0.311840 Ti\n0.519643 0.307108 0.926780 Ti\n0.363183 0.759840 0.184367 Ti\n0.101763 0.063182 0.398901 Ti\n0.041074 0.853627 0.055725 Ti\n0.168286 0.063214 0.134205 Ti\n0.067955 0.296979 0.683696 Ti\n0.321359 0.810957 0.935368 Ti\n0.124597 0.823486 0.313275 Ti\n0.555804 0.807148 0.612833 Ti\n0.415570 0.435582 0.460308 Ti\n0.075778 0.473337 0.865976 Ti\n0.867421 0.725187 0.228415 Ti\n0.604000 0.839587 0.864903 Ti\n0.347789 0.664814 0.707871 Ti\n0.261438 0.204663 0.925173 Ti\n0.153600 0.320020 0.424882 Ti\n0.483583 0.471715 0.186202 Ti\n0.846220 0.494747 0.741642 Ti\n0.095271 0.551953 0.591988 Ti\n0.105949 0.770090 0.795743 Ti\n0.854804 0.714716 0.970949 Ti\n0.853642 0.767666 0.727479 Ti\n0.027408 0.479278 0.121735 Ti\n0.687219 0.019526 0.565239 Ti\n0.486397 0.087996 0.472808 Ti\n0.459362 0.017562 0.041781 Ti\n0.619450 0.158516 0.220245 Ti\n0.596991 0.648506 0.047499 Ti\n0.924337 0.038143 0.583624 Ti\n0.279021 0.528015 0.025687 Ti\n0.170012 0.008651 0.654372 Ti\n0.924593 0.505446 0.416405 Ti\n0.731967 0.476325 0.242159 Ti\n0.854547 0.777256 0.474713 Ti\n0.186471 0.540089 0.282117 Ti\n0.604582 0.315879 0.624697 Ti\n0.771131 0.970671 0.066718 Ti\n0.622941 0.570075 0.495299 Ti\n0.933548 0.218159 0.033284 Ti\n0.389313 0.014991 0.786979 Ti\n0.858849 0.986453 0.312565 Ti\n0.820689 0.227878 0.784953 Ti\n0.581686 0.532974 0.803424 Ti\n0.307970 0.239680 0.661733 Ti\n0.910538 0.249834 0.295621 Ti\n0.275370 0.679598 0.342466 O\n0.978360 0.204177 0.456849 O\n0.549629 0.511181 0.344410 O\n0.631290 0.341677 0.189301 O\n0.179950 0.181252 0.552734 O\n0.466387 0.271150 0.529897 O\n0.219045 0.169291 0.288196 O\n0.980015 0.917591 0.433359 O\n0.318603 0.398067 0.321854 O\n0.813048 0.122744 0.942547 O\n0.484153 0.812029 0.031825 O\n0.779389 0.885111 0.879209 O\n0.049161 0.396017 0.296794 O\n0.423034 0.575059 0.561825 O\n0.791035 0.384190 0.393442 O\n0.285018 0.006152 0.967887 O\n0.915937 0.619828 0.586409 O\n0.749967 0.177419 0.638324 O\n0.577119 0.956280 0.720420 O\n0.597878 0.977724 0.154406 O\n0.005002 0.890558 0.683259 O\n0.359559 0.045655 0.611110 O\n0.193435 0.326542 0.803169 O\n0.237879 0.637409 0.879291 O\n0.478313 0.374548 0.754050 O\n0.774423 0.637010 0.384990 O\n0.996172 0.125329 0.729029 O\n0.996632 0.664491 0.078782 O\n0.336794 0.349025 0.988624 O\n0.459280 0.141632 0.885111 O\n0.544181 0.747505 0.443344 O\n0.972883 0.630352 0.815290 O\n0.028870 0.043249 0.014884 O\n0.224231 0.407553 0.569840 O\n0.723571 0.646743 0.857804 O\n0.689352 0.359498 0.849980 O\n0.669983 0.072146 0.382884 O\n0.267293 0.864099 0.762500 O\n0.201053 0.814083 0.121713 O\n0.198017 0.692638 0.616711 O\n0.512152 0.499755 0.992940 O\n0.696503 0.480420 0.637196 O\n0.940685 0.349499 0.856274 O\n0.500895 0.196800 0.095442 O\n0.820830 0.126910 0.184193 O\n0.484932 0.722006 0.796194 O\n0.016474 0.667521 0.338019 O\n0.751100 0.631236 0.124223 O\n0.227626 0.923127 0.446739 O\n0.878136 0.368436 0.138976 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.4920109044322345,
"density_atomic": 0.08471284422260925,
"volume": 1180.4585351569476,
"volume_molar": 7.108887460058547,
"formula_full": "Ti50 O50",
"formula_reduced": "TiO",
"formula_anonymous": "AB",
"energy": -901.42502567,
"energy_per_atom": -9.0142502567,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -867.07502567,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2685003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.858000Z",
"spacegroup": 1
},
{
"id": "mp-776027",
"created_at": "2022-09-04T14:39:26.174117Z",
"structure_string": "Li8 Fe8 F24\n1.0\n8.732069 0.000000 0.000000\n0.000000 8.732069 0.000000\n0.000000 0.000000 6.210444\nLi Fe F\n8 8 24\ndirect\n0.957617 0.849506 0.163961 Li\n0.849506 0.042383 0.836039 Li\n0.150494 0.957617 0.836039 Li\n0.042383 0.150494 0.163961 Li\n0.457617 0.349506 0.336039 Li\n0.349506 0.542383 0.663961 Li\n0.650494 0.457617 0.663961 Li\n0.542383 0.650494 0.336039 Li\n0.518412 0.807434 0.896792 Fe\n0.307434 0.981588 0.396792 Fe\n0.692566 0.018412 0.396792 Fe\n0.481588 0.192566 0.896792 Fe\n0.018412 0.307434 0.603208 Fe\n0.807434 0.481588 0.103208 Fe\n0.192566 0.518412 0.103208 Fe\n0.981588 0.692566 0.603208 Fe\n0.827294 0.832162 0.439155 F\n0.953481 0.841043 0.857234 F\n0.484525 0.859262 0.267860 F\n0.167838 0.827294 0.560845 F\n0.640738 0.984525 0.767860 F\n0.158957 0.953481 0.142766 F\n0.841043 0.046519 0.142766 F\n0.359262 0.015475 0.767860 F\n0.832162 0.172706 0.560845 F\n0.515475 0.140738 0.267860 F\n0.046519 0.158957 0.857234 F\n0.172706 0.167838 0.439155 F\n0.327294 0.332162 0.060845 F\n0.453481 0.341043 0.642766 F\n0.984525 0.359262 0.232140 F\n0.667838 0.327294 0.939155 F\n0.140738 0.484525 0.732140 F\n0.658957 0.453481 0.357234 F\n0.341043 0.546519 0.357234 F\n0.859262 0.515475 0.732140 F\n0.332162 0.672706 0.939155 F\n0.015475 0.640738 0.232140 F\n0.546519 0.658957 0.642766 F\n0.672706 0.667838 0.060845 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.360243976257419,
"density_atomic": 0.08447010297998092,
"volume": 473.5403247878109,
"volume_molar": 7.1293162285207865,
"formula_full": "Li8 Fe8 F24",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy": -238.07036082,
"energy_per_atom": -5.9517590205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.93436082,
"band_gap": 3.0149,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9999475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.915000Z",
"spacegroup": 86
},
{
"id": "mp-1203607",
"created_at": "2022-09-04T14:39:26.191175Z",
"structure_string": "Cu8 H40 C24 N8 O32\n1.0\n13.282360 0.000000 0.000000\n0.000000 9.511734 0.000000\n0.000000 1.978405 9.783416\nCu H C N O\n8 40 24 8 32\ndirect\n0.652052 0.822320 0.186693 Cu\n0.152052 0.677680 0.813307 Cu\n0.347948 0.177680 0.813307 Cu\n0.847948 0.322320 0.186693 Cu\n0.596516 0.258226 0.502443 Cu\n0.096516 0.241774 0.497557 Cu\n0.403484 0.741774 0.497557 Cu\n0.903484 0.758226 0.502443 Cu\n0.480790 0.858275 0.064937 H\n0.980790 0.641725 0.935063 H\n0.519210 0.141725 0.935063 H\n0.019210 0.358275 0.064937 H\n0.486583 0.700171 0.165580 H\n0.986583 0.799829 0.834420 H\n0.513417 0.299829 0.834420 H\n0.013417 0.200171 0.165580 H\n0.777819 0.260676 0.577617 H\n0.277819 0.239324 0.422383 H\n0.222181 0.739324 0.422383 H\n0.722181 0.760676 0.577617 H\n0.754543 0.108448 0.533986 H\n0.254543 0.391552 0.466014 H\n0.245457 0.891552 0.466014 H\n0.745457 0.608448 0.533986 H\n0.464171 0.680236 0.930357 H\n0.964171 0.819764 0.069643 H\n0.535829 0.319764 0.069643 H\n0.035829 0.180236 0.930357 H\n0.577549 0.778940 0.890675 H\n0.077549 0.721060 0.109325 H\n0.422451 0.221060 0.109325 H\n0.922451 0.278940 0.890675 H\n0.581929 0.605328 0.997260 H\n0.081929 0.894672 0.002740 H\n0.418071 0.394672 0.002740 H\n0.918071 0.105328 0.997260 H\n0.799933 0.068059 0.771744 H\n0.299933 0.431941 0.228256 H\n0.200067 0.931941 0.228256 H\n0.700067 0.568059 0.771744 H\n0.699650 0.183719 0.799453 H\n0.199650 0.316281 0.200547 H\n0.300350 0.816281 0.200547 H\n0.800350 0.683719 0.799453 H\n0.672571 0.017082 0.751799 H\n0.172571 0.482918 0.248201 H\n0.327429 0.982918 0.248201 H\n0.827429 0.517082 0.751799 H\n0.708925 0.105238 0.119022 C\n0.208925 0.394762 0.880978 C\n0.291075 0.894762 0.880978 C\n0.791075 0.605238 0.119022 C\n0.770501 0.039869 0.247682 C\n0.270501 0.460131 0.752318 C\n0.229499 0.960131 0.752318 C\n0.729499 0.539869 0.247682 C\n0.470307 0.489802 0.437020 C\n0.970307 0.010198 0.562980 C\n0.529693 0.510198 0.562980 C\n0.029693 0.989802 0.437020 C\n0.531120 0.000221 0.433548 C\n0.031120 0.499779 0.566452 C\n0.468880 0.999779 0.566452 C\n0.968880 0.500221 0.433548 C\n0.537778 0.704097 0.970607 C\n0.037778 0.795903 0.029393 C\n0.462222 0.295903 0.029393 C\n0.962222 0.204097 0.970607 C\n0.724910 0.107778 0.737190 C\n0.224910 0.392222 0.262810 C\n0.275090 0.892222 0.262810 C\n0.775090 0.607778 0.737190 C\n0.525555 0.769246 0.092171 N\n0.025555 0.730754 0.907829 N\n0.474445 0.230754 0.907829 N\n0.974445 0.269246 0.092171 N\n0.727172 0.178132 0.591357 N\n0.227172 0.321868 0.408643 N\n0.272828 0.821868 0.408643 N\n0.772828 0.678132 0.591357 N\n0.644622 0.020754 0.079578 O\n0.144622 0.479246 0.920422 O\n0.355378 0.979246 0.920422 O\n0.855378 0.520754 0.079578 O\n0.724700 0.232054 0.061408 O\n0.224700 0.267946 0.938592 O\n0.275300 0.767946 0.938592 O\n0.775300 0.732054 0.061408 O\n0.757301 0.907720 0.297775 O\n0.257301 0.592280 0.702225 O\n0.242699 0.092280 0.702225 O\n0.742699 0.407720 0.297775 O\n0.831096 0.120565 0.296160 O\n0.331096 0.379435 0.703840 O\n0.168904 0.879435 0.703840 O\n0.668904 0.620565 0.296160 O\n0.488626 0.380069 0.387968 O\n0.988626 0.119931 0.612032 O\n0.511374 0.619931 0.612032 O\n0.011374 0.880069 0.387968 O\n0.405608 0.585735 0.389805 O\n0.905608 0.914265 0.610195 O\n0.594392 0.414265 0.610195 O\n0.094392 0.085735 0.389805 O\n0.588887 0.108015 0.392858 O\n0.088887 0.391985 0.607142 O\n0.411113 0.891985 0.607142 O\n0.911113 0.608015 0.392858 O\n0.521317 0.895989 0.374604 O\n0.021317 0.604011 0.625396 O\n0.478683 0.104011 0.625396 O\n0.978683 0.395989 0.374604 O\n",
"nsites": 112,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O",
"density": 1.9627588889668561,
"density_atomic": 0.09061342759686865,
"volume": 1236.0199031238326,
"volume_molar": 6.6459694989047176,
"formula_full": "Cu8 H40 C24 N8 O32",
"formula_reduced": "CuH5C3NO4",
"formula_anonymous": "ABC3D4E5",
"energy": -708.87599675,
"energy_per_atom": -6.329249970982143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -684.00399675,
"band_gap": 0.2597,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9980501,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.624000Z",
"spacegroup": 14
},
{
"id": "mp-1227490",
"created_at": "2022-09-04T14:39:26.204960Z",
"structure_string": "Ce2 H6 S6 O24\n1.0\n0.000000 0.000000 -5.959284\n-4.923414 -8.483811 0.000000\n-4.850595 8.442191 0.000000\nCe H S O\n2 6 6 24\ndirect\n0.756028 0.333310 0.666495 Ce\n0.256028 0.666690 0.333505 Ce\n0.654671 0.056408 0.838720 H\n0.654375 0.163525 0.218979 H\n0.653785 0.781173 0.943244 H\n0.154671 0.943592 0.161280 H\n0.154375 0.836475 0.781021 H\n0.153785 0.218827 0.056756 H\n0.751460 0.902536 0.596631 S\n0.751377 0.402942 0.305595 S\n0.751463 0.693944 0.097139 S\n0.251460 0.097464 0.403369 S\n0.251377 0.597058 0.694405 S\n0.251463 0.306056 0.902861 S\n0.455818 0.543831 0.736687 O\n0.455442 0.264110 0.806478 O\n0.455862 0.193118 0.456691 O\n0.955818 0.456169 0.263313 O\n0.955442 0.735890 0.193522 O\n0.955862 0.806882 0.543309 O\n0.547055 0.459692 0.267016 O\n0.547156 0.732582 0.193038 O\n0.547190 0.807001 0.539661 O\n0.047055 0.540308 0.732984 O\n0.047156 0.267418 0.806962 O\n0.047190 0.192999 0.460339 O\n0.760986 0.968337 0.784930 O\n0.760908 0.216284 0.183468 O\n0.761527 0.814870 0.031054 O\n0.260986 0.031663 0.215070 O\n0.260908 0.783716 0.816532 O\n0.261527 0.185130 0.968947 O\n0.750370 0.037553 0.572943 O\n0.750119 0.425552 0.465092 O\n0.750409 0.535627 0.960909 O\n0.250370 0.962447 0.427057 O\n0.250119 0.574449 0.534908 O\n0.250409 0.464373 0.039091 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ce",
"H",
"S",
"O"
],
"chemical_system": "Ce-H-O-S",
"density": 2.9060501763545106,
"density_atomic": 0.07709040780877263,
"volume": 492.9277335548837,
"volume_molar": 7.811789989408644,
"formula_full": "Ce2 H6 S6 O24",
"formula_reduced": "CeH3(SO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -251.90929535,
"energy_per_atom": -6.629191982894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.42129535,
"band_gap": 0.3377999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.180000Z",
"spacegroup": 173
},
{
"id": "mp-1233326",
"created_at": "2022-09-04T14:39:26.210032Z",
"structure_string": "Ca1 Tb4 Al2 Fe2 O12\n1.0\n5.751316 -0.336518 -0.060971\n-0.370936 6.024649 0.032651\n-0.088386 0.042227 7.373924\nCa Tb Al Fe O\n1 4 2 2 12\ndirect\n0.890420 0.205908 0.845316 Ca\n0.485651 0.567542 0.251454 Tb\n0.049118 0.061317 0.253705 Tb\n0.460936 0.421245 0.750262 Tb\n0.155294 0.871897 0.699079 Tb\n0.971473 0.486903 0.489066 Al\n0.486565 0.994291 0.014209 Al\n0.962443 0.603560 0.035357 Fe\n0.611126 0.009947 0.478985 Fe\n0.404578 0.947073 0.258756 O\n0.087655 0.441709 0.252296 O\n0.541714 0.040950 0.747382 O\n0.888244 0.560216 0.748622 O\n0.773978 0.879586 0.056733 O\n0.664305 0.347756 0.460089 O\n0.095538 0.209917 0.572178 O\n0.320959 0.690676 0.951924 O\n0.216406 0.124048 0.960334 O\n0.303036 0.632306 0.538643 O\n0.866863 0.783282 0.433413 O\n0.638701 0.334157 0.041482 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Ca",
"Tb",
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Ca-Fe-O-Tb",
"density": 6.741608961721698,
"density_atomic": 0.0825001380891623,
"volume": 254.5450284859424,
"volume_molar": 7.299552339526451,
"formula_full": "Ca1 Tb4 Al2 Fe2 O12",
"formula_reduced": "CaTb4Al2(FeO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -169.91449710000003,
"energy_per_atom": -8.09116652857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.1584971,
"band_gap": 3.2471000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.668000Z",
"spacegroup": 1
},
{
"id": "mp-1047872",
"created_at": "2022-09-04T14:39:26.220170Z",
"structure_string": "Mg4 Ti8 Be12 Si12 O48\n1.0\n7.524124 0.000000 0.000000\n0.000000 8.206003 0.000000\n0.000000 8.206169 14.182015\nMg Ti Be Si O\n4 8 12 12 48\ndirect\n0.076824 0.500000 0.751151 Mg\n0.576824 0.500000 0.748849 Mg\n0.923176 0.500000 0.248849 Mg\n0.423176 0.500000 0.251151 Mg\n0.060136 0.159904 0.588644 Ti\n0.439864 0.159904 0.088644 Ti\n0.939864 0.840096 0.411356 Ti\n0.560136 0.840096 0.911356 Ti\n0.930139 0.827725 0.922176 Ti\n0.430139 0.172275 0.577824 Ti\n0.069861 0.172275 0.077824 Ti\n0.569861 0.827725 0.422176 Ti\n0.654739 0.162637 0.262210 Be\n0.841151 0.523261 0.906334 Be\n0.341151 0.476739 0.593666 Be\n0.158849 0.476739 0.093666 Be\n0.658849 0.523261 0.406334 Be\n0.343652 0.187874 0.918692 Be\n0.843652 0.812126 0.581308 Be\n0.656348 0.812126 0.081308 Be\n0.156348 0.187874 0.418692 Be\n0.845261 0.162637 0.762210 Be\n0.345261 0.837363 0.737790 Be\n0.154739 0.837363 0.237790 Be\n0.268849 0.150550 0.269975 Si\n0.768849 0.849450 0.230025 Si\n0.731151 0.849450 0.730025 Si\n0.231151 0.150550 0.769975 Si\n0.769332 0.188642 0.425229 Si\n0.269332 0.811358 0.074771 Si\n0.230668 0.811358 0.574771 Si\n0.730668 0.188642 0.925229 Si\n0.266677 0.538575 0.406796 Si\n0.766677 0.461425 0.093204 Si\n0.733323 0.461425 0.593204 Si\n0.233323 0.538575 0.906796 Si\n0.375865 0.703870 0.543730 O\n0.465708 0.103714 0.319501 O\n0.965708 0.896286 0.180499 O\n0.534292 0.896286 0.680499 O\n0.034292 0.103714 0.819501 O\n0.966841 0.238717 0.448657 O\n0.466841 0.761283 0.051343 O\n0.033159 0.761283 0.551343 O\n0.533159 0.238717 0.948657 O\n0.466744 0.632309 0.383138 O\n0.966744 0.367691 0.116862 O\n0.533256 0.367691 0.616862 O\n0.375916 0.712018 0.851502 O\n0.875916 0.287982 0.648498 O\n0.624084 0.287982 0.148498 O\n0.124084 0.712018 0.351502 O\n0.875865 0.296130 0.956270 O\n0.033256 0.632309 0.883138 O\n0.124135 0.703870 0.043730 O\n0.624135 0.296130 0.456270 O\n0.738231 0.584590 0.978023 O\n0.877399 0.911972 0.645507 O\n0.622601 0.911972 0.145507 O\n0.122601 0.088028 0.354493 O\n0.761976 0.618544 0.304083 O\n0.261976 0.381456 0.195917 O\n0.238024 0.381456 0.695917 O\n0.738024 0.618544 0.804083 O\n0.763094 0.270317 0.309761 O\n0.263094 0.729683 0.190239 O\n0.236906 0.729683 0.690239 O\n0.736906 0.270317 0.809761 O\n0.261449 0.391721 0.364803 O\n0.761449 0.608279 0.135197 O\n0.738551 0.608279 0.635197 O\n0.238551 0.391721 0.864803 O\n0.743165 0.953675 0.293345 O\n0.243165 0.046325 0.206655 O\n0.256835 0.046325 0.706655 O\n0.756835 0.953675 0.793345 O\n0.744997 0.957660 0.479292 O\n0.244997 0.042340 0.020708 O\n0.255003 0.042340 0.520708 O\n0.755003 0.957660 0.979292 O\n0.761769 0.584590 0.478023 O\n0.261769 0.415410 0.021977 O\n0.238231 0.415410 0.521977 O\n0.377399 0.088028 0.854493 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Mg",
"Ti",
"Be",
"Si",
"O"
],
"chemical_system": "Be-Mg-O-Si-Ti",
"density": 3.2111255919888366,
"density_atomic": 0.09592984218867107,
"volume": 875.6399268831494,
"volume_molar": 6.277651065198136,
"formula_full": "Mg4 Ti8 Be12 Si12 O48",
"formula_reduced": "MgTi2Be3(SiO4)3",
"formula_anonymous": "AB2C3D3E12",
"energy": -665.07705729,
"energy_per_atom": -7.917584015357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.10105729,
"band_gap": 0.0030999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.923000Z",
"spacegroup": 14
},
{
"id": "mp-1016595",
"created_at": "2022-09-04T14:39:26.249719Z",
"structure_string": "Mg12 Nb2 Cr2\n1.0\n4.976403 0.000000 0.000000\n0.000000 6.038415 0.000000\n0.000000 0.000000 10.878199\nMg Nb Cr\n12 2 2\ndirect\n0.500000 0.246978 0.418761 Mg\n0.500000 0.753022 0.418761 Mg\n0.000000 0.752584 0.088014 Mg\n0.000000 0.247416 0.088014 Mg\n0.000000 0.000000 0.325096 Mg\n0.000000 0.500000 0.324982 Mg\n0.500000 0.746978 0.918761 Mg\n0.500000 0.253022 0.918761 Mg\n0.000000 0.252584 0.588014 Mg\n0.000000 0.747416 0.588014 Mg\n0.000000 0.500000 0.825096 Mg\n0.000000 0.000000 0.824982 Mg\n0.500000 0.000000 0.170479 Nb\n0.500000 0.500000 0.670479 Nb\n0.500000 0.500000 0.165889 Cr\n0.500000 0.000000 0.665889 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Nb",
"Cr"
],
"chemical_system": "Cr-Mg-Nb",
"density": 2.953773202998909,
"density_atomic": 0.04894682013574169,
"volume": 326.88538204582085,
"volume_molar": 12.303436144164436,
"formula_full": "Mg12 Nb2 Cr2",
"formula_reduced": "Mg6NbCr",
"formula_anonymous": "ABC6",
"energy": -54.18261879,
"energy_per_atom": -3.386413674375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.18261879,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.3612321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.687000Z",
"spacegroup": 38
},
{
"id": "mp-1035757",
"created_at": "2022-09-04T14:39:26.269892Z",
"structure_string": "Mg14 Fe1 Cu1 O16\n1.0\n8.570443 0.000000 0.000000\n0.000000 8.570443 0.000000\n0.000000 0.000000 4.248131\nMg Fe Cu O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.253354 0.500000 Mg\n0.000000 0.746646 0.500000 Mg\n0.500000 0.252819 0.500000 Mg\n0.500000 0.747181 0.500000 Mg\n0.253354 0.000000 0.500000 Mg\n0.252819 0.500000 0.500000 Mg\n0.746646 0.000000 0.500000 Mg\n0.747181 0.500000 0.500000 Mg\n0.254590 0.254590 0.000000 Mg\n0.254590 0.745410 0.000000 Mg\n0.745410 0.254590 0.000000 Mg\n0.745410 0.745410 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Cu\n0.244721 0.000000 0.000000 O\n0.237179 0.500000 0.000000 O\n0.755279 0.000000 0.000000 O\n0.762821 0.500000 0.000000 O\n0.249436 0.249436 0.500000 O\n0.249436 0.750564 0.500000 O\n0.750564 0.249436 0.500000 O\n0.750564 0.750564 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.244721 0.000000 O\n0.000000 0.755279 0.000000 O\n0.500000 0.237179 0.000000 O\n0.500000 0.762821 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Mg-O",
"density": 3.8084317777267778,
"density_atomic": 0.10255233091755457,
"volume": 312.035813459237,
"volume_molar": 5.8722612212894605,
"formula_full": "Mg14 Fe1 Cu1 O16",
"formula_reduced": "Mg14FeCuO16",
"formula_anonymous": "ABC14D16",
"energy": -203.39654829,
"energy_per_atom": -6.3561421340625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.14854829,
"band_gap": 2.7313,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.601019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.593000Z",
"spacegroup": 123
},
{
"id": "mp-758697",
"created_at": "2022-09-04T14:39:26.286770Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n8.198447 0.000000 0.000000\n0.000000 6.978443 0.000000\n0.000000 3.217563 8.648155\nLi Mn P O\n4 4 8 28\ndirect\n0.942429 0.299452 0.834003 Li\n0.442429 0.700548 0.665997 Li\n0.557571 0.299452 0.334003 Li\n0.057571 0.700548 0.165997 Li\n0.569915 0.246345 0.870004 Mn\n0.069915 0.753655 0.629996 Mn\n0.930085 0.246345 0.370004 Mn\n0.430085 0.753655 0.129996 Mn\n0.737208 0.540256 0.529234 P\n0.237208 0.459744 0.970766 P\n0.738094 0.930511 0.247239 P\n0.238094 0.069489 0.252761 P\n0.761906 0.930511 0.747239 P\n0.261906 0.069489 0.752761 P\n0.762792 0.540256 0.029234 P\n0.262792 0.459744 0.470766 P\n0.599020 0.485366 0.645583 O\n0.900751 0.574423 0.598761 O\n0.743867 0.377169 0.952126 O\n0.243867 0.622831 0.547874 O\n0.400751 0.425577 0.901239 O\n0.676987 0.747009 0.399820 O\n0.099020 0.514634 0.854417 O\n0.246360 0.882864 0.198077 O\n0.891610 0.881023 0.183139 O\n0.588527 0.960917 0.135784 O\n0.823013 0.747009 0.899820 O\n0.088527 0.039083 0.364216 O\n0.253640 0.882864 0.698077 O\n0.608390 0.881023 0.683139 O\n0.391610 0.118977 0.316861 O\n0.746360 0.117136 0.301923 O\n0.911473 0.960917 0.635784 O\n0.176987 0.252991 0.100180 O\n0.411473 0.039083 0.864216 O\n0.108390 0.118977 0.816861 O\n0.753640 0.117136 0.801923 O\n0.900980 0.485366 0.145583 O\n0.323013 0.252991 0.600180 O\n0.599249 0.574423 0.098761 O\n0.756133 0.377169 0.452126 O\n0.256133 0.622831 0.047874 O\n0.099249 0.425577 0.401239 O\n0.400980 0.514634 0.354417 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.1657782631849947,
"density_atomic": 0.08892811417173241,
"volume": 494.7816605559627,
"volume_molar": 6.771920012123971,
"formula_full": "Li4 Mn4 P8 O28",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -338.17999641,
"energy_per_atom": -7.685909009318181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.27199641,
"band_gap": 0.6957,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0008179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.719000Z",
"spacegroup": 14
},
{
"id": "mp-1104994",
"created_at": "2022-09-04T14:39:26.306516Z",
"structure_string": "Pr1 Mn4 Al8\n1.0\n0.000000 0.000000 5.212929\n-4.463515 4.463515 2.606464\n-4.463515 -4.463515 2.606464\nPr Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.340802 0.659198 Al\n0.000000 0.659198 0.340802 Al\n0.659198 0.340802 0.340802 Al\n0.340802 0.659198 0.659198 Al\n0.500000 0.771738 0.228262 Al\n0.500000 0.228262 0.771738 Al\n0.728262 0.771738 0.771738 Al\n0.271738 0.228262 0.228262 Al\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Pr",
"Mn",
"Al"
],
"chemical_system": "Al-Mn-Pr",
"density": 4.608841266201498,
"density_atomic": 0.06258605098377107,
"volume": 207.7140160731818,
"volume_molar": 9.62217725090464,
"formula_full": "Pr1 Mn4 Al8",
"formula_reduced": "Pr(MnAl2)4",
"formula_anonymous": "AB4C8",
"energy": -75.51371944,
"energy_per_atom": -5.808747649230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.51371944,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9882786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.522000Z",
"spacegroup": 139
}
]
}