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=-volume&page=113",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume&page=111",
"results": [
{
"id": "mp-30430",
"created_at": "2022-09-04T14:45:28.405663Z",
"structure_string": "Ba40 Ga4\n1.0\n0.000000 10.915625 10.915625\n10.915625 0.000000 10.915625\n10.915625 10.915625 0.000000\nBa Ga\n40 4\ndirect\n0.618142 0.618142 0.881858 Ba\n0.368142 0.631858 0.631858 Ba\n0.631858 0.368142 0.368142 Ba\n0.368142 0.368142 0.631858 Ba\n0.368142 0.631858 0.368142 Ba\n0.631858 0.368142 0.631858 Ba\n0.881858 0.618142 0.881858 Ba\n0.881858 0.618142 0.618142 Ba\n0.618142 0.881858 0.881858 Ba\n0.618142 0.881858 0.618142 Ba\n0.631858 0.631858 0.368142 Ba\n0.881858 0.881858 0.618142 Ba\n0.791861 0.070545 0.345732 Ba\n0.458139 0.458139 0.179455 Ba\n0.179455 0.904268 0.458139 Ba\n0.458139 0.904268 0.458139 Ba\n0.904268 0.458139 0.179455 Ba\n0.904268 0.458139 0.458139 Ba\n0.179455 0.458139 0.458139 Ba\n0.345732 0.070545 0.791861 Ba\n0.791861 0.070545 0.791861 Ba\n0.070545 0.791861 0.345732 Ba\n0.791861 0.791861 0.345732 Ba\n0.070545 0.345732 0.791861 Ba\n0.345732 0.791861 0.070545 Ba\n0.791861 0.791861 0.070545 Ba\n0.791861 0.345732 0.791861 Ba\n0.179455 0.458139 0.904268 Ba\n0.458139 0.458139 0.904268 Ba\n0.458139 0.904268 0.179455 Ba\n0.458139 0.179455 0.904268 Ba\n0.904268 0.179455 0.458139 Ba\n0.458139 0.179455 0.458139 Ba\n0.345732 0.791861 0.791861 Ba\n0.070545 0.791861 0.791861 Ba\n0.791861 0.345732 0.070545 Ba\n0.125000 0.125000 0.125000 Ba\n0.625000 0.125000 0.125000 Ba\n0.125000 0.125000 0.625000 Ba\n0.125000 0.625000 0.125000 Ba\n0.625000 0.625000 0.625000 Ga\n0.125000 0.625000 0.625000 Ga\n0.625000 0.625000 0.125000 Ga\n0.625000 0.125000 0.625000 Ga\n",
"nsites": 44,
"nelements": 2,
"elements": [
"Ba",
"Ga"
],
"chemical_system": "Ba-Ga",
"density": 3.6846606426207553,
"density_atomic": 0.016915189162663106,
"volume": 2601.21241192627,
"volume_molar": 35.60197111654341,
"formula_full": "Ba40 Ga4",
"formula_reduced": "Ba10Ga",
"formula_anonymous": "AB10",
"energy": -86.44844301,
"energy_per_atom": -1.9647373411363638,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.44844301,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5804991,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.036000Z",
"spacegroup": 227
},
{
"id": "mp-1195433",
"created_at": "2022-09-04T14:39:09.266206Z",
"structure_string": "K16 Ge4 P16 Se48\n1.0\n7.407281 0.000000 0.000000\n0.000000 14.310390 0.000000\n0.000000 0.000000 24.536167\nK Ge P Se\n16 4 16 48\ndirect\n0.697160 0.525939 0.936104 K\n0.302840 0.474061 0.436104 K\n0.697160 0.974061 0.436104 K\n0.302840 0.025939 0.936104 K\n0.818419 0.875664 0.840645 K\n0.181581 0.124336 0.340645 K\n0.818419 0.624336 0.340645 K\n0.181581 0.375664 0.840645 K\n0.827620 0.175350 0.718433 K\n0.172380 0.824650 0.218433 K\n0.827620 0.324650 0.218433 K\n0.172380 0.675350 0.718433 K\n0.800325 0.336042 0.560272 K\n0.199675 0.663958 0.060272 K\n0.800325 0.163958 0.060272 K\n0.199675 0.836042 0.560272 K\n0.656465 0.580081 0.631778 Ge\n0.343535 0.419919 0.131778 Ge\n0.656465 0.919919 0.131778 Ge\n0.343535 0.080081 0.631778 Ge\n0.687060 0.593910 0.780464 P\n0.312940 0.406090 0.280464 P\n0.687060 0.906090 0.280464 P\n0.312940 0.093910 0.780464 P\n0.250953 0.948017 0.744522 P\n0.749047 0.051983 0.244522 P\n0.250953 0.551983 0.244522 P\n0.749047 0.448017 0.744522 P\n0.865538 0.606966 0.500158 P\n0.134462 0.393034 0.000158 P\n0.865538 0.893034 0.000158 P\n0.134462 0.106966 0.500158 P\n0.639434 0.713744 0.514576 P\n0.360566 0.286256 0.014576 P\n0.639434 0.786256 0.014576 P\n0.360566 0.213744 0.514576 P\n0.426888 0.589142 0.819215 Se\n0.573112 0.410858 0.319215 Se\n0.426888 0.910858 0.319215 Se\n0.573112 0.089142 0.819215 Se\n0.916849 0.633242 0.829661 Se\n0.083151 0.366758 0.329661 Se\n0.916849 0.866758 0.329661 Se\n0.083151 0.133242 0.829661 Se\n0.687011 0.693288 0.703818 Se\n0.312989 0.306712 0.203818 Se\n0.687011 0.806712 0.203818 Se\n0.312989 0.193288 0.703818 Se\n0.321574 0.846129 0.804954 Se\n0.678426 0.153871 0.304954 Se\n0.321574 0.653871 0.304954 Se\n0.678426 0.346129 0.804954 Se\n0.981756 0.940212 0.709855 Se\n0.018244 0.059788 0.209855 Se\n0.981756 0.559788 0.209855 Se\n0.018244 0.440212 0.709855 Se\n0.459320 0.940193 0.673661 Se\n0.540680 0.059807 0.173661 Se\n0.459320 0.559807 0.173661 Se\n0.540680 0.440193 0.673661 Se\n0.948634 0.563808 0.588595 Se\n0.051366 0.436192 0.088595 Se\n0.948634 0.936192 0.088595 Se\n0.051366 0.063808 0.588595 Se\n0.768577 0.014225 0.956180 Se\n0.231423 0.985775 0.456180 Se\n0.768577 0.485775 0.456180 Se\n0.231423 0.514225 0.956180 Se\n0.909387 0.318762 0.963791 Se\n0.090613 0.681238 0.463791 Se\n0.909387 0.181238 0.463791 Se\n0.090613 0.818762 0.963791 Se\n0.436186 0.618220 0.563372 Se\n0.563814 0.381780 0.063372 Se\n0.436186 0.881780 0.063372 Se\n0.563814 0.118220 0.563372 Se\n0.527245 0.750789 0.936835 Se\n0.472755 0.249211 0.436835 Se\n0.527245 0.749211 0.436835 Se\n0.472755 0.250789 0.936835 Se\n0.728917 0.825455 0.567751 Se\n0.271083 0.174545 0.067751 Se\n0.728917 0.674545 0.067751 Se\n0.271083 0.325455 0.567751 Se\n",
"nsites": 84,
"nelements": 4,
"elements": [
"K",
"Ge",
"P",
"Se"
],
"chemical_system": "Ge-K-P-Se",
"density": 3.32112448034243,
"density_atomic": 0.03229700696934833,
"volume": 2600.8601998234917,
"volume_molar": 18.646126452879518,
"formula_full": "K16 Ge4 P16 Se48",
"formula_reduced": "K4Ge(PSe3)4",
"formula_anonymous": "AB4C4D12",
"energy": -357.59170444,
"energy_per_atom": -4.2570441004761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.93570444,
"band_gap": 1.3986,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0125756,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.235000Z",
"spacegroup": 29
},
{
"id": "mp-1206950",
"created_at": "2022-09-04T14:47:17.199789Z",
"structure_string": "Tb2 As3 Au1\n1.0\n8.381022 0.000000 0.000000\n0.000000 8.381022 0.000000\n0.000000 0.000000 37.018137\nTb As Au\n2 3 1\ndirect\n0.500000 0.500000 0.243239 Tb\n0.500000 0.500000 0.756761 Tb\n0.500000 0.500000 0.691128 As\n0.500000 0.500000 0.308872 As\n0.500000 0.500000 0.000000 As\n0.500000 0.500000 0.500000 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tb",
"As",
"Au"
],
"chemical_system": "As-Au-Tb",
"density": 0.4723097935982378,
"density_atomic": 0.002307505424681736,
"volume": 2600.2105719112465,
"volume_molar": 260.9805678281605,
"formula_full": "Tb2 As3 Au1",
"formula_reduced": "Tb2As3Au",
"formula_anonymous": "AB2C3",
"energy": -12.42981442,
"energy_per_atom": -2.0716357366666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.42981442,
"band_gap": 0.1272000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.955376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.372000Z",
"spacegroup": 123
},
{
"id": "mp-720810",
"created_at": "2022-09-04T14:40:02.519180Z",
"structure_string": "K30 H18 S24 N12 O90\n1.0\n-12.020186 0.000000 0.000000\n-3.977782 -13.597192 0.000000\n-3.649595 -0.043776 15.904566\nK H S N O\n30 18 24 12 90\ndirect\n0.595199 0.917520 0.158502 K\n0.404801 0.082480 0.841498 K\n0.780383 0.743661 0.485781 K\n0.219617 0.256339 0.514219 K\n0.929141 0.574222 0.827601 K\n0.070859 0.425778 0.172399 K\n0.864501 0.062845 0.074716 K\n0.135499 0.937155 0.925284 K\n0.030894 0.883008 0.419966 K\n0.969106 0.116992 0.580034 K\n0.182737 0.712004 0.754644 K\n0.817263 0.287996 0.245356 K\n0.352958 0.537668 0.091515 K\n0.647042 0.462332 0.908485 K\n0.520221 0.376058 0.415263 K\n0.479779 0.623942 0.584737 K\n0.696294 0.221020 0.739547 K\n0.303706 0.778980 0.260453 K\n0.012792 0.700389 0.063188 K\n0.987208 0.299611 0.936812 K\n0.171554 0.528281 0.399576 K\n0.828446 0.471719 0.600424 K\n0.275072 0.353538 0.744544 K\n0.724928 0.646462 0.255456 K\n0.431918 0.193395 0.074357 K\n0.568082 0.806605 0.925643 K\n0.585798 0.037633 0.396979 K\n0.414202 0.962367 0.603021 K\n0.842470 0.871092 0.727210 K\n0.157530 0.128908 0.272790 K\n0.916473 0.082423 0.830137 H\n0.083527 0.917577 0.169863 H\n0.752091 0.258275 0.493927 H\n0.247909 0.741725 0.506073 H\n0.579674 0.419109 0.163125 H\n0.420326 0.580891 0.836875 H\n0.731725 0.226197 0.956481 H\n0.268275 0.773803 0.043519 H\n0.909402 0.048335 0.292339 H\n0.090598 0.951665 0.707661 H\n0.579756 0.387769 0.629047 H\n0.420244 0.612231 0.370953 H\n0.719236 0.287365 0.036855 H\n0.280764 0.712635 0.963145 H\n0.882177 0.109571 0.374737 H\n0.117823 0.890429 0.625263 H\n0.559146 0.449539 0.711095 H\n0.440854 0.550461 0.288905 H\n0.825024 0.498173 0.064881 S\n0.174976 0.501827 0.935119 S\n0.991448 0.325432 0.400548 S\n0.008552 0.674568 0.599452 S\n0.158679 0.125545 0.735642 S\n0.841321 0.874455 0.264358 S\n0.326259 0.959873 0.070406 S\n0.673741 0.040127 0.929594 S\n0.497426 0.804784 0.402248 S\n0.502574 0.195216 0.597752 S\n0.663744 0.668050 0.731141 S\n0.336256 0.331950 0.268859 S\n0.577935 0.638199 0.096002 S\n0.422065 0.361801 0.903998 S\n0.753018 0.476104 0.415805 S\n0.246982 0.523896 0.584195 S\n0.953471 0.303386 0.739273 S\n0.046529 0.696614 0.260727 S\n0.117400 0.135275 0.076428 S\n0.882600 0.864725 0.923572 S\n0.268024 0.961196 0.435091 S\n0.731976 0.038804 0.564909 S\n0.412238 0.798539 0.768960 S\n0.587762 0.201461 0.231040 S\n0.674994 0.523174 0.117582 N\n0.325006 0.476826 0.882418 N\n0.839100 0.360558 0.446711 N\n0.160900 0.639442 0.553289 N\n0.007738 0.183488 0.778763 N\n0.992262 0.816512 0.221237 N\n0.175545 0.016773 0.116541 N\n0.824455 0.983227 0.883459 N\n0.347033 0.840349 0.455960 N\n0.652967 0.159651 0.544040 N\n0.515646 0.686338 0.788043 N\n0.484354 0.313662 0.211957 N\n0.626170 0.449853 0.097110 O\n0.373830 0.550147 0.902890 O\n0.786042 0.289170 0.427992 O\n0.213958 0.710830 0.572008 O\n0.938302 0.124402 0.761617 O\n0.061698 0.875598 0.238383 O\n0.104391 0.957445 0.102920 O\n0.895609 0.042555 0.897080 O\n0.285031 0.777575 0.434737 O\n0.714969 0.222425 0.565263 O\n0.469900 0.610319 0.769363 O\n0.530100 0.389681 0.230637 O\n0.878864 0.400195 0.096439 O\n0.121136 0.599805 0.903561 O\n0.034871 0.227127 0.435640 O\n0.965129 0.772873 0.564360 O\n0.176576 0.025726 0.770994 O\n0.823424 0.974274 0.229006 O\n0.344516 0.858279 0.101298 O\n0.655484 0.141721 0.898702 O\n0.532793 0.697699 0.414897 O\n0.467207 0.302301 0.585103 O\n0.724125 0.570908 0.760921 O\n0.275875 0.429092 0.239079 O\n0.867115 0.574932 0.093802 O\n0.132885 0.425068 0.906198 O\n0.037380 0.398899 0.429930 O\n0.962620 0.601101 0.570070 O\n0.222671 0.183306 0.768524 O\n0.777329 0.816694 0.231476 O\n0.391442 0.014615 0.105531 O\n0.608558 0.985385 0.894469 O\n0.554713 0.856231 0.448431 O\n0.445287 0.143769 0.551569 O\n0.700734 0.747711 0.760151 O\n0.299266 0.252289 0.239849 O\n0.832838 0.498369 0.973425 O\n0.167162 0.501631 0.026575 O\n0.005975 0.322610 0.308373 O\n0.994025 0.677390 0.691627 O\n0.179595 0.124448 0.643410 O\n0.820405 0.875552 0.356590 O\n0.344594 0.964671 0.978030 O\n0.655406 0.035329 0.021970 O\n0.507995 0.831962 0.312787 O\n0.492005 0.168038 0.687213 O\n0.667626 0.669631 0.640286 O\n0.332374 0.330369 0.359714 O\n0.472877 0.637936 0.161955 O\n0.527123 0.362064 0.838045 O\n0.640275 0.484166 0.475135 O\n0.359725 0.515834 0.524865 O\n0.830940 0.332951 0.787413 O\n0.169060 0.667049 0.212587 O\n0.000855 0.167810 0.132807 O\n0.999145 0.832190 0.867193 O\n0.159179 0.974241 0.500718 O\n0.840821 0.025759 0.499282 O\n0.310405 0.794442 0.836908 O\n0.689595 0.205558 0.163092 O\n0.633924 0.714620 0.107024 O\n0.366076 0.285380 0.892976 O\n0.813068 0.548766 0.428932 O\n0.186932 0.451234 0.571068 O\n0.027482 0.360703 0.760828 O\n0.972518 0.639297 0.239172 O\n0.198780 0.191662 0.085772 O\n0.801220 0.808338 0.914228 O\n0.341480 0.024648 0.445156 O\n0.658520 0.975352 0.554844 O\n0.463954 0.878554 0.777560 O\n0.536046 0.121446 0.222440 O\n0.557231 0.634598 0.010774 O\n0.442769 0.365402 0.989226 O\n0.745013 0.467751 0.327966 O\n0.254987 0.532249 0.672034 O\n0.961922 0.296352 0.648501 O\n0.038078 0.703648 0.351499 O\n0.109358 0.124247 0.989071 O\n0.890642 0.875753 0.010929 O\n0.244126 0.962626 0.350305 O\n0.755874 0.037374 0.649695 O\n0.387366 0.793899 0.685167 O\n0.612634 0.206101 0.314833 O\n0.231042 0.732762 0.018855 O\n0.768958 0.267238 0.981145 O\n0.936162 0.094804 0.320112 O\n0.063838 0.905196 0.679888 O\n0.614149 0.427477 0.658048 O\n0.385851 0.572523 0.341952 O\n",
"nsites": 174,
"nelements": 5,
"elements": [
"K",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-K-N-O-S",
"density": 2.2796819427951434,
"density_atomic": 0.06693711766371602,
"volume": 2599.4546235790276,
"volume_molar": 8.996713587600986,
"formula_full": "K30 H18 S24 N12 O90",
"formula_reduced": "K5H3S4N2O15",
"formula_anonymous": "A2B3C4D5E15",
"energy": -1032.88653652,
"energy_per_atom": -5.936129520229884,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -971.05653652,
"band_gap": 3.9074,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031367,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.976000Z",
"spacegroup": 2
},
{
"id": "mp-1212365",
"created_at": "2022-09-04T14:45:57.611468Z",
"structure_string": "Li96 Ge56\n1.0\n-8.807619 0.000000 -0.000000\n0.000000 0.000000 -14.653748\n0.000000 -20.129359 0.000000\nLi Ge\n96 56\ndirect\n0.878576 0.340720 0.834962 Li\n0.121424 0.659280 0.165038 Li\n0.621424 0.840720 0.165038 Li\n0.121424 0.659280 0.334962 Li\n0.378576 0.159280 0.834962 Li\n0.878576 0.340720 0.665038 Li\n0.378576 0.159280 0.665038 Li\n0.621424 0.840720 0.334962 Li\n0.626155 0.640313 0.353949 Li\n0.373845 0.359687 0.646051 Li\n0.873845 0.140313 0.646051 Li\n0.373845 0.359687 0.853949 Li\n0.126155 0.859687 0.353949 Li\n0.626155 0.640313 0.146051 Li\n0.126155 0.859687 0.146051 Li\n0.873845 0.140313 0.853949 Li\n0.888973 0.655892 0.813270 Li\n0.111027 0.344108 0.186730 Li\n0.611027 0.155892 0.186730 Li\n0.111027 0.344108 0.313270 Li\n0.388973 0.844108 0.813270 Li\n0.888973 0.655892 0.686730 Li\n0.388973 0.844108 0.686730 Li\n0.611027 0.155892 0.313270 Li\n0.629393 0.736054 0.887256 Li\n0.370607 0.263946 0.112744 Li\n0.870607 0.236054 0.112744 Li\n0.370607 0.263946 0.387256 Li\n0.129393 0.763946 0.887256 Li\n0.629393 0.736054 0.612744 Li\n0.129393 0.763946 0.612744 Li\n0.870607 0.236054 0.387256 Li\n0.629354 0.932961 0.972712 Li\n0.370646 0.067039 0.027288 Li\n0.870646 0.432961 0.027288 Li\n0.370646 0.067039 0.472712 Li\n0.129354 0.567039 0.972712 Li\n0.629354 0.932961 0.527288 Li\n0.129354 0.567039 0.527288 Li\n0.870646 0.432961 0.472712 Li\n0.661492 0.168711 0.750000 Li\n0.338508 0.831289 0.250000 Li\n0.838508 0.668711 0.250000 Li\n0.161492 0.331289 0.750000 Li\n0.838773 0.505502 0.886884 Li\n0.161227 0.494498 0.113116 Li\n0.661227 0.005502 0.113116 Li\n0.161227 0.494498 0.386884 Li\n0.338773 0.994498 0.886884 Li\n0.838773 0.505502 0.613116 Li\n0.338773 0.994498 0.613116 Li\n0.661227 0.005502 0.386884 Li\n0.627937 0.757302 0.468587 Li\n0.372063 0.242698 0.531413 Li\n0.872063 0.257302 0.531413 Li\n0.372063 0.242698 0.968587 Li\n0.127937 0.742698 0.468587 Li\n0.627937 0.757302 0.031413 Li\n0.127937 0.742698 0.031413 Li\n0.872063 0.257302 0.968587 Li\n0.636820 0.977642 0.827769 Li\n0.363180 0.022358 0.172231 Li\n0.863180 0.477642 0.172231 Li\n0.363180 0.022358 0.327769 Li\n0.136820 0.522358 0.827769 Li\n0.636820 0.977642 0.672231 Li\n0.136820 0.522358 0.672231 Li\n0.863180 0.477642 0.327769 Li\n0.991574 0.973794 0.874426 Li\n0.008426 0.026206 0.125574 Li\n0.508426 0.473794 0.125574 Li\n0.008426 0.026206 0.374426 Li\n0.491574 0.526206 0.874426 Li\n0.991574 0.973794 0.625574 Li\n0.491574 0.526206 0.625574 Li\n0.508426 0.473794 0.374426 Li\n0.862413 0.839202 0.811687 Li\n0.137587 0.160798 0.188313 Li\n0.637587 0.339202 0.188313 Li\n0.137587 0.160798 0.311687 Li\n0.362413 0.660798 0.811687 Li\n0.862413 0.839202 0.688313 Li\n0.362413 0.660798 0.688313 Li\n0.637587 0.339202 0.311687 Li\n0.614220 0.369745 0.750000 Li\n0.385780 0.630255 0.250000 Li\n0.885780 0.869745 0.250000 Li\n0.114220 0.130255 0.750000 Li\n0.631906 0.567882 0.995428 Li\n0.368094 0.432118 0.004572 Li\n0.868094 0.067882 0.004572 Li\n0.368094 0.432118 0.495428 Li\n0.131906 0.932118 0.995428 Li\n0.631906 0.567882 0.504572 Li\n0.131906 0.932118 0.504572 Li\n0.868094 0.067882 0.495428 Li\n0.881325 0.663602 0.946863 Ge\n0.118675 0.336398 0.053137 Ge\n0.618675 0.163602 0.053137 Ge\n0.118675 0.336398 0.446863 Ge\n0.381325 0.836398 0.946863 Ge\n0.881325 0.663602 0.553137 Ge\n0.381325 0.836398 0.553137 Ge\n0.618675 0.163602 0.446863 Ge\n0.884650 0.486379 0.750000 Ge\n0.115350 0.513621 0.250000 Ge\n0.615350 0.986379 0.250000 Ge\n0.384650 0.013621 0.750000 Ge\n0.874232 0.752247 0.364151 Ge\n0.125768 0.247753 0.635849 Ge\n0.625768 0.252247 0.635849 Ge\n0.125768 0.247753 0.864151 Ge\n0.374232 0.747753 0.364151 Ge\n0.874232 0.752247 0.135849 Ge\n0.374232 0.747753 0.135849 Ge\n0.625768 0.252247 0.864151 Ge\n0.869746 0.889872 0.437993 Ge\n0.130254 0.110128 0.562007 Ge\n0.630254 0.389872 0.562007 Ge\n0.130254 0.110128 0.937993 Ge\n0.369746 0.610128 0.437993 Ge\n0.869746 0.889872 0.062007 Ge\n0.369746 0.610128 0.062007 Ge\n0.630254 0.389872 0.937993 Ge\n0.880465 0.834715 0.944194 Ge\n0.119535 0.165285 0.055806 Ge\n0.619535 0.334715 0.055806 Ge\n0.119535 0.165285 0.444194 Ge\n0.380465 0.665285 0.944194 Ge\n0.880465 0.834715 0.555806 Ge\n0.380465 0.665285 0.555806 Ge\n0.619535 0.334715 0.444194 Ge\n0.626904 0.744568 0.750000 Ge\n0.373096 0.255432 0.250000 Ge\n0.873096 0.244568 0.250000 Ge\n0.126904 0.755432 0.750000 Ge\n0.632036 0.570666 0.750000 Ge\n0.367964 0.429334 0.250000 Ge\n0.867964 0.070666 0.250000 Ge\n0.132036 0.929334 0.750000 Ge\n0.891729 0.610056 0.433540 Ge\n0.108271 0.389944 0.566460 Ge\n0.608271 0.110056 0.566460 Ge\n0.108271 0.389944 0.933540 Ge\n0.391729 0.889944 0.433540 Ge\n0.891729 0.610056 0.066460 Ge\n0.391729 0.889944 0.066460 Ge\n0.608271 0.110056 0.933540 Ge\n0.376579 0.489780 0.750000 Ge\n0.623421 0.510220 0.250000 Ge\n0.123421 0.989780 0.250000 Ge\n0.876579 0.010220 0.750000 Ge\n",
"nsites": 152,
"nelements": 2,
"elements": [
"Li",
"Ge"
],
"chemical_system": "Ge-Li",
"density": 3.0259121354601204,
"density_atomic": 0.058506807935349465,
"volume": 2597.9882575026368,
"volume_molar": 10.293059854939477,
"formula_full": "Li96 Ge56",
"formula_reduced": "Li12Ge7",
"formula_anonymous": "A7B12",
"energy": -490.77106079,
"energy_per_atom": -3.2287569788815786,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -490.77106079,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0269996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.288000Z",
"spacegroup": 62
},
{
"id": "mp-1204076",
"created_at": "2022-09-04T14:42:42.936803Z",
"structure_string": "U12 C24 O64\n1.0\n-8.659852 8.659852 8.659852\n8.659852 -8.659852 8.659852\n8.659852 8.659852 -8.659852\nU C O\n12 24 64\ndirect\n0.531536 0.150509 0.145605 U\n0.385932 0.854395 0.004904 U\n0.381028 0.995096 0.849491 U\n0.004904 0.385932 0.854395 U\n0.849491 0.381028 0.995096 U\n0.145605 0.531536 0.150509 U\n0.995096 0.849491 0.381028 U\n0.150509 0.145605 0.531536 U\n0.854395 0.004904 0.385932 U\n0.468464 0.614068 0.618972 U\n0.614068 0.618972 0.468464 U\n0.618972 0.468464 0.614068 U\n0.733661 0.441381 0.168839 C\n0.564822 0.831161 0.272542 C\n0.292280 0.727458 0.558619 C\n0.272542 0.564822 0.831161 C\n0.558619 0.292280 0.727458 C\n0.168839 0.733661 0.441381 C\n0.727458 0.558619 0.292280 C\n0.441381 0.168839 0.733661 C\n0.831161 0.272542 0.564822 C\n0.266339 0.435178 0.707720 C\n0.435178 0.707720 0.266339 C\n0.707720 0.266339 0.435178 C\n0.668379 0.435233 0.226943 C\n0.441436 0.773057 0.208290 C\n0.233146 0.791710 0.564767 C\n0.208290 0.441436 0.773057 C\n0.564767 0.233146 0.791710 C\n0.226943 0.668379 0.435233 C\n0.791710 0.564767 0.233146 C\n0.435233 0.226943 0.668379 C\n0.773057 0.208290 0.441436 C\n0.331621 0.558564 0.766854 C\n0.558564 0.766854 0.331621 C\n0.766854 0.331621 0.558564 C\n0.481355 0.157749 0.986995 O\n0.494361 0.013005 0.170754 O\n0.323607 0.829246 0.842251 O\n0.170754 0.494360 0.013005 O\n0.842251 0.323607 0.829246 O\n0.986995 0.481355 0.157749 O\n0.829246 0.842251 0.323607 O\n0.157749 0.986995 0.481355 O\n0.013005 0.170754 0.494361 O\n0.518645 0.505640 0.676393 O\n0.505640 0.676393 0.518645 O\n0.676393 0.518645 0.505640 O\n0.407435 0.144040 0.140995 O\n0.266440 0.859005 0.003046 O\n0.263394 0.996954 0.855960 O\n0.003046 0.266440 0.859005 O\n0.855960 0.263394 0.996954 O\n0.140995 0.407435 0.144040 O\n0.996954 0.855960 0.263394 O\n0.144040 0.140995 0.407435 O\n0.859005 0.003046 0.266440 O\n0.592565 0.733560 0.736606 O\n0.733560 0.736606 0.592565 O\n0.736606 0.592565 0.733560 O\n0.672358 0.194170 0.176934 O\n0.495425 0.823066 0.017237 O\n0.478188 0.982763 0.805830 O\n0.017237 0.495425 0.823066 O\n0.805830 0.478188 0.982763 O\n0.176934 0.672358 0.194170 O\n0.982763 0.805830 0.478188 O\n0.194170 0.176934 0.672358 O\n0.823066 0.017237 0.495425 O\n0.327642 0.504575 0.521812 O\n0.504575 0.521812 0.327642 O\n0.521812 0.327642 0.504575 O\n0.598061 0.361914 0.223989 O\n0.374072 0.776011 0.137925 O\n0.236147 0.862075 0.638086 O\n0.137925 0.374072 0.776011 O\n0.638086 0.236147 0.862075 O\n0.223989 0.598061 0.361914 O\n0.862075 0.638086 0.236147 O\n0.361914 0.223989 0.598061 O\n0.776011 0.137925 0.374072 O\n0.401939 0.625928 0.763853 O\n0.625928 0.763853 0.401939 O\n0.763853 0.401939 0.625928 O\n0.738013 0.373833 0.100057 O\n0.637956 0.899943 0.273776 O\n0.364180 0.726224 0.626167 O\n0.273776 0.637956 0.899943 O\n0.626167 0.364180 0.726224 O\n0.100057 0.738013 0.373833 O\n0.726224 0.626167 0.364180 O\n0.373833 0.100057 0.738013 O\n0.899943 0.273776 0.637956 O\n0.261987 0.362044 0.635820 O\n0.362044 0.635820 0.261987 O\n0.635820 0.261987 0.362044 O\n0.466441 0.000000 0.000000 O\n0.000000 0.466441 0.000000 O\n0.000000 0.000000 0.466441 O\n0.533559 0.533559 0.533559 O\n",
"nsites": 100,
"nelements": 3,
"elements": [
"U",
"C",
"O"
],
"chemical_system": "C-O-U",
"density": 2.664675370502787,
"density_atomic": 0.03849537894831034,
"volume": 2597.7143940906512,
"volume_molar": 15.643801735492014,
"formula_full": "U12 C24 O64",
"formula_reduced": "U3(C3O8)2",
"formula_anonymous": "A3B6C16",
"energy": -864.8254719399998,
"energy_per_atom": -8.648254719399999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -820.85747194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.4688108,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.772000Z",
"spacegroup": 197
},
{
"id": "mp-573727",
"created_at": "2022-09-04T14:45:07.275329Z",
"structure_string": "Bi32 Sb4 Au4 Br36\n1.0\n15.586624 0.000000 0.000000\n0.000000 10.937210 0.000000\n0.000000 0.516887 15.231409\nBi Sb Au Br\n32 4 4 36\ndirect\n0.140989 0.047966 0.800274 Bi\n0.357805 0.938865 0.694819 Bi\n0.644894 0.307254 0.022146 Bi\n0.863834 0.549986 0.643064 Bi\n0.640989 0.952034 0.699726 Bi\n0.363834 0.450014 0.856936 Bi\n0.859011 0.952034 0.199726 Bi\n0.683331 0.578666 0.935195 Bi\n0.636166 0.549986 0.143064 Bi\n0.857805 0.061135 0.805181 Bi\n0.051747 0.230683 0.473212 Bi\n0.948253 0.769317 0.526788 Bi\n0.642195 0.061135 0.305181 Bi\n0.551747 0.769317 0.026788 Bi\n0.359011 0.047966 0.300274 Bi\n0.144894 0.692746 0.477854 Bi\n0.448253 0.230683 0.973212 Bi\n0.816669 0.578666 0.435195 Bi\n0.931405 0.379857 0.330148 Bi\n0.068595 0.620143 0.669852 Bi\n0.008981 0.337960 0.944832 Bi\n0.136166 0.450014 0.356936 Bi\n0.991019 0.662040 0.055168 Bi\n0.568595 0.379857 0.830148 Bi\n0.355106 0.692746 0.977854 Bi\n0.431405 0.620143 0.169852 Bi\n0.183331 0.421334 0.564805 Bi\n0.855106 0.307254 0.522146 Bi\n0.316669 0.421334 0.064805 Bi\n0.491019 0.337960 0.444832 Bi\n0.142195 0.938865 0.194819 Bi\n0.508981 0.662040 0.555168 Bi\n0.496645 0.228513 0.271111 Sb\n0.003355 0.228513 0.771111 Sb\n0.996645 0.771487 0.228889 Sb\n0.503355 0.771487 0.728889 Sb\n0.006407 0.376938 0.623987 Au\n0.993593 0.623062 0.376013 Au\n0.506407 0.623062 0.876013 Au\n0.493593 0.376938 0.123987 Au\n0.645197 0.174141 0.478835 Br\n0.370813 0.508853 0.372653 Br\n0.387402 0.484855 0.629484 Br\n0.870813 0.491147 0.127347 Br\n0.612598 0.515145 0.370516 Br\n0.502788 0.871146 0.322481 Br\n0.636582 0.020627 0.119193 Br\n0.130123 0.998302 0.619331 Br\n0.363418 0.979373 0.880807 Br\n0.843686 0.825214 0.023969 Br\n0.497212 0.128854 0.677519 Br\n0.854803 0.174141 0.978835 Br\n0.249094 0.741497 0.257182 Br\n0.369877 0.998302 0.119331 Br\n0.629187 0.491147 0.627347 Br\n0.343686 0.174786 0.476031 Br\n0.156314 0.174786 0.976031 Br\n0.744350 0.762462 0.264029 Br\n0.112598 0.484855 0.129484 Br\n0.997212 0.871146 0.822481 Br\n0.255650 0.237538 0.735971 Br\n0.244350 0.237538 0.235971 Br\n0.136582 0.979373 0.380807 Br\n0.755650 0.762462 0.764029 Br\n0.656314 0.825214 0.523969 Br\n0.869877 0.001698 0.380669 Br\n0.863418 0.020627 0.619193 Br\n0.750906 0.258503 0.742818 Br\n0.630123 0.001698 0.880669 Br\n0.002788 0.128854 0.177519 Br\n0.749094 0.258503 0.242818 Br\n0.129187 0.508853 0.872653 Br\n0.354803 0.825859 0.521165 Br\n0.145197 0.825859 0.021165 Br\n0.887402 0.515145 0.870516 Br\n0.250906 0.741497 0.757182 Br\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Bi",
"Sb",
"Au",
"Br"
],
"chemical_system": "Au-Bi-Br-Sb",
"density": 6.931584705863929,
"density_atomic": 0.029269472956457505,
"volume": 2596.5619576772287,
"volume_molar": 20.574817896307152,
"formula_full": "Bi32 Sb4 Au4 Br36",
"formula_reduced": "Bi8SbAuBr9",
"formula_anonymous": "ABC8D9",
"energy": -267.80160863000003,
"energy_per_atom": -3.523705376710527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.80960863,
"band_gap": 1.1643000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2093593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.507000Z",
"spacegroup": 14
},
{
"id": "mp-554264",
"created_at": "2022-09-04T14:40:39.614326Z",
"structure_string": "Ba12 Tb8 P16 S64\n1.0\n10.435384 0.000000 0.000000\n0.000000 12.783812 0.000000\n0.000000 0.000000 19.461901\nBa Tb P S\n12 8 16 64\ndirect\n0.289560 0.107261 0.272783 Ba\n0.116566 0.250000 0.000000 Ba\n0.210440 0.607261 0.227217 Ba\n0.616566 0.250000 0.500000 Ba\n0.710440 0.607261 0.272783 Ba\n0.210440 0.892739 0.772783 Ba\n0.789560 0.392739 0.772783 Ba\n0.789560 0.107261 0.227217 Ba\n0.883434 0.750000 0.000000 Ba\n0.710440 0.892739 0.727217 Ba\n0.289560 0.392739 0.727217 Ba\n0.383434 0.750000 0.500000 Ba\n0.371590 0.612592 0.926545 Tb\n0.628410 0.387408 0.073455 Tb\n0.128410 0.387408 0.426545 Tb\n0.128410 0.112592 0.573455 Tb\n0.871590 0.612592 0.573455 Tb\n0.628410 0.112592 0.926545 Tb\n0.371590 0.887408 0.073455 Tb\n0.871590 0.887408 0.426545 Tb\n0.996055 0.139914 0.397728 P\n0.496055 0.360086 0.897728 P\n0.996055 0.360086 0.602272 P\n0.503945 0.860086 0.897728 P\n0.437093 0.048589 0.631021 P\n0.003945 0.860086 0.602272 P\n0.003945 0.639914 0.397728 P\n0.062907 0.548589 0.868979 P\n0.937093 0.048589 0.868979 P\n0.437093 0.451411 0.368979 P\n0.503945 0.639914 0.102272 P\n0.562907 0.951411 0.368979 P\n0.062907 0.951411 0.131021 P\n0.496055 0.139914 0.102272 P\n0.937093 0.451411 0.131021 P\n0.562907 0.548589 0.631021 P\n0.564001 0.730313 0.848821 S\n0.004808 0.014822 0.332894 S\n0.385686 0.605875 0.649697 S\n0.564001 0.769687 0.151179 S\n0.708283 0.886760 0.308694 S\n0.614314 0.394125 0.350303 S\n0.888456 0.099152 0.482931 S\n0.935999 0.230313 0.651179 S\n0.179689 0.331107 0.568165 S\n0.504808 0.014822 0.167106 S\n0.880467 0.414334 0.032642 S\n0.380467 0.414334 0.467358 S\n0.208283 0.886760 0.191306 S\n0.885686 0.894125 0.149697 S\n0.569184 0.388337 0.647011 S\n0.069184 0.111663 0.147011 S\n0.930816 0.888337 0.852989 S\n0.430816 0.888337 0.647011 S\n0.614314 0.105875 0.649697 S\n0.995192 0.514822 0.332894 S\n0.619533 0.914334 0.467358 S\n0.880467 0.085666 0.967358 S\n0.679689 0.168893 0.068165 S\n0.430816 0.611663 0.352989 S\n0.291717 0.386760 0.308694 S\n0.791717 0.386760 0.191306 S\n0.888456 0.400848 0.517069 S\n0.679689 0.331107 0.931835 S\n0.179689 0.168893 0.431835 S\n0.708283 0.613240 0.691306 S\n0.495192 0.514822 0.167106 S\n0.995192 0.985178 0.667106 S\n0.111544 0.599152 0.482931 S\n0.611544 0.599152 0.017069 S\n0.064001 0.769687 0.348821 S\n0.504808 0.485178 0.832894 S\n0.119533 0.585666 0.967358 S\n0.119533 0.914334 0.032642 S\n0.111544 0.900848 0.517069 S\n0.114314 0.394125 0.149697 S\n0.435999 0.230313 0.848821 S\n0.885686 0.605875 0.850303 S\n0.208283 0.613240 0.808694 S\n0.820311 0.668893 0.431835 S\n0.935999 0.269687 0.348821 S\n0.388456 0.400848 0.982931 S\n0.004808 0.485178 0.667106 S\n0.380467 0.085666 0.532642 S\n0.495192 0.985178 0.832894 S\n0.930816 0.611663 0.147011 S\n0.320311 0.668893 0.068165 S\n0.388456 0.099152 0.017069 S\n0.619533 0.585666 0.532642 S\n0.611544 0.900848 0.982931 S\n0.291717 0.113240 0.691306 S\n0.569184 0.111663 0.352989 S\n0.435999 0.269687 0.151179 S\n0.064001 0.730313 0.651179 S\n0.114314 0.105875 0.850303 S\n0.069184 0.388337 0.852989 S\n0.385686 0.894125 0.350303 S\n0.791717 0.113240 0.808694 S\n0.320311 0.831107 0.931835 S\n0.820311 0.831107 0.568165 S\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Ba",
"Tb",
"P",
"S"
],
"chemical_system": "Ba-P-S-Tb",
"density": 3.496627944321598,
"density_atomic": 0.03851642151841958,
"volume": 2596.2951919657785,
"volume_molar": 15.635255100529138,
"formula_full": "Ba12 Tb8 P16 S64",
"formula_reduced": "Ba3Tb2(PS4)4",
"formula_anonymous": "A2B3C4D16",
"energy": -561.0727216500001,
"energy_per_atom": -5.610727216500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.88072165,
"band_gap": 2.3711,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0217864,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.695000Z",
"spacegroup": 60
},
{
"id": "mp-1197394",
"created_at": "2022-09-04T14:41:32.238237Z",
"structure_string": "Tb22 Cd90\n1.0\n0.000000 10.908442 10.908442\n10.908442 0.000000 10.908442\n10.908442 10.908442 0.000000\nTb Cd\n22 90\ndirect\n0.000000 0.000000 0.000000 Tb\n0.013637 0.333461 0.639266 Tb\n0.013637 0.013637 0.639266 Tb\n0.333461 0.013637 0.639266 Tb\n0.013637 0.639266 0.333461 Tb\n0.333461 0.639266 0.013637 Tb\n0.013637 0.639266 0.013637 Tb\n0.639266 0.013637 0.013637 Tb\n0.639266 0.333461 0.013637 Tb\n0.639266 0.013637 0.333461 Tb\n0.333461 0.013637 0.013637 Tb\n0.013637 0.013637 0.333461 Tb\n0.013637 0.333461 0.013637 Tb\n0.250000 0.250000 0.250000 Tb\n0.406384 0.406384 0.780848 Tb\n0.406384 0.780848 0.406384 Tb\n0.780848 0.406384 0.406384 Tb\n0.406384 0.406384 0.406384 Tb\n0.662195 0.662195 0.013415 Tb\n0.662195 0.013415 0.662195 Tb\n0.013415 0.662195 0.662195 Tb\n0.662195 0.662195 0.662195 Tb\n0.083347 0.083347 0.749960 Cd\n0.083347 0.749960 0.083347 Cd\n0.749960 0.083347 0.083347 Cd\n0.083347 0.083347 0.083347 Cd\n0.913316 0.913316 0.260053 Cd\n0.913316 0.260053 0.913316 Cd\n0.260053 0.913316 0.913316 Cd\n0.913316 0.913316 0.913316 Cd\n0.156338 0.156338 0.843662 Cd\n0.843662 0.156338 0.843662 Cd\n0.156338 0.843662 0.843662 Cd\n0.843662 0.843662 0.156338 Cd\n0.156338 0.843662 0.156338 Cd\n0.843662 0.156338 0.156338 Cd\n0.390740 0.200774 0.017746 Cd\n0.390740 0.390740 0.017746 Cd\n0.200774 0.390740 0.017746 Cd\n0.390740 0.017746 0.200774 Cd\n0.200774 0.017746 0.390740 Cd\n0.390740 0.017746 0.390740 Cd\n0.017746 0.390740 0.390740 Cd\n0.017746 0.200774 0.390740 Cd\n0.017746 0.390740 0.200774 Cd\n0.200774 0.390740 0.390740 Cd\n0.390740 0.390740 0.200774 Cd\n0.390740 0.200774 0.390740 Cd\n0.163340 0.163340 0.509981 Cd\n0.163340 0.509981 0.163340 Cd\n0.509981 0.163340 0.163340 Cd\n0.163340 0.163340 0.163340 Cd\n0.263223 0.611602 0.861953 Cd\n0.263223 0.263223 0.861953 Cd\n0.611602 0.263223 0.861953 Cd\n0.263223 0.861953 0.611602 Cd\n0.611602 0.861953 0.263223 Cd\n0.263223 0.861953 0.263223 Cd\n0.861953 0.263223 0.263223 Cd\n0.861953 0.611602 0.263223 Cd\n0.861953 0.263223 0.611602 Cd\n0.611602 0.263223 0.263223 Cd\n0.263223 0.263223 0.611602 Cd\n0.263223 0.611602 0.263223 Cd\n0.500000 0.500000 0.500000 Cd\n0.640593 0.450075 0.268739 Cd\n0.640593 0.640593 0.268739 Cd\n0.450075 0.640593 0.268739 Cd\n0.640593 0.268739 0.450075 Cd\n0.450075 0.268739 0.640593 Cd\n0.640593 0.268739 0.640593 Cd\n0.268739 0.640593 0.640593 Cd\n0.268739 0.450075 0.640593 Cd\n0.268739 0.640593 0.450075 Cd\n0.450075 0.640593 0.640593 Cd\n0.640593 0.640593 0.450075 Cd\n0.640593 0.450075 0.640593 Cd\n0.512491 0.833611 0.141406 Cd\n0.512491 0.512491 0.141406 Cd\n0.833611 0.512491 0.141406 Cd\n0.512491 0.141406 0.833611 Cd\n0.833611 0.141406 0.512491 Cd\n0.512491 0.141406 0.512491 Cd\n0.141406 0.512491 0.512491 Cd\n0.141406 0.833611 0.512491 Cd\n0.141406 0.512491 0.833611 Cd\n0.833611 0.512491 0.512491 Cd\n0.512491 0.512491 0.833611 Cd\n0.512491 0.833611 0.512491 Cd\n0.750000 0.750000 0.750000 Cd\n0.830051 0.830051 0.509847 Cd\n0.830051 0.509847 0.830051 Cd\n0.509847 0.830051 0.830051 Cd\n0.830051 0.830051 0.830051 Cd\n0.911590 0.911590 0.588410 Cd\n0.588410 0.911590 0.588410 Cd\n0.911590 0.588410 0.588410 Cd\n0.588410 0.588410 0.911590 Cd\n0.911590 0.588410 0.911590 Cd\n0.588410 0.911590 0.911590 Cd\n0.763960 0.067636 0.404444 Cd\n0.763960 0.763960 0.404444 Cd\n0.067636 0.763960 0.404444 Cd\n0.763960 0.404444 0.067636 Cd\n0.067636 0.404444 0.763960 Cd\n0.763960 0.404444 0.763960 Cd\n0.404444 0.763960 0.763960 Cd\n0.404444 0.067636 0.763960 Cd\n0.404444 0.763960 0.067636 Cd\n0.067636 0.763960 0.763960 Cd\n0.763960 0.763960 0.067636 Cd\n0.763960 0.067636 0.763960 Cd\n",
"nsites": 112,
"nelements": 2,
"elements": [
"Tb",
"Cd"
],
"chemical_system": "Cd-Tb",
"density": 8.707547621920577,
"density_atomic": 0.043141957483638,
"volume": 2596.0806262088845,
"volume_molar": 13.958895495838258,
"formula_full": "Tb22 Cd90",
"formula_reduced": "Tb11Cd45",
"formula_anonymous": "A11B45",
"energy": -211.84647213,
"energy_per_atom": -1.8914863583035715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.84647213,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5053458,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.122000Z",
"spacegroup": 216
},
{
"id": "mp-567273",
"created_at": "2022-09-04T14:39:14.371853Z",
"structure_string": "Hf8 I32\n1.0\n13.743571 0.000000 0.000000\n0.000000 13.743571 0.000000\n0.000000 0.000000 13.743571\nHf I\n8 32\ndirect\n0.374184 0.625816 0.125816 Hf\n0.125816 0.125816 0.125816 Hf\n0.874184 0.625816 0.374184 Hf\n0.125816 0.374184 0.625816 Hf\n0.625816 0.125816 0.374184 Hf\n0.374184 0.874184 0.625816 Hf\n0.874184 0.874184 0.874184 Hf\n0.625816 0.374184 0.874184 Hf\n0.738972 0.485364 0.987252 I\n0.485364 0.987252 0.738972 I\n0.238972 0.014636 0.012748 I\n0.014636 0.012748 0.238972 I\n0.514636 0.012748 0.261028 I\n0.514636 0.487252 0.761028 I\n0.014636 0.487252 0.738972 I\n0.987252 0.761028 0.985364 I\n0.012748 0.261028 0.514636 I\n0.512748 0.261028 0.985364 I\n0.985364 0.987252 0.761028 I\n0.012748 0.238972 0.014636 I\n0.987252 0.738972 0.485364 I\n0.261842 0.738158 0.238158 I\n0.761842 0.738158 0.261842 I\n0.738158 0.238158 0.261842 I\n0.985364 0.512748 0.261028 I\n0.738158 0.261842 0.761842 I\n0.487252 0.761028 0.514636 I\n0.512748 0.238972 0.485364 I\n0.761028 0.985364 0.987252 I\n0.238158 0.261842 0.738158 I\n0.761842 0.761842 0.761842 I\n0.238972 0.485364 0.512748 I\n0.261842 0.761842 0.738158 I\n0.761028 0.514636 0.487252 I\n0.238158 0.238158 0.238158 I\n0.261028 0.514636 0.012748 I\n0.738972 0.014636 0.487252 I\n0.261028 0.985364 0.512748 I\n0.487252 0.738972 0.014636 I\n0.485364 0.512748 0.238972 I\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Hf",
"I"
],
"chemical_system": "Hf-I",
"density": 3.51101528866786,
"density_atomic": 0.015408530423944949,
"volume": 2595.9646312434675,
"volume_molar": 39.08316104332414,
"formula_full": "Hf8 I32",
"formula_reduced": "HfI4",
"formula_anonymous": "AB4",
"energy": -175.88976662,
"energy_per_atom": -4.3972441655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.76176662,
"band_gap": 3.2301,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.127000Z",
"spacegroup": 205
},
{
"id": "mp-28709",
"created_at": "2022-09-04T14:42:20.081831Z",
"structure_string": "C120 S32\n1.0\n11.197050 11.096179 0.000000\n-11.197050 11.096179 0.000000\n0.000000 4.009899 10.445441\nC S\n120 32\ndirect\n0.747133 0.425144 0.645848 C\n0.574856 0.252867 0.854152 C\n0.252867 0.574856 0.354152 C\n0.425144 0.747133 0.145848 C\n0.822226 0.435323 0.695593 C\n0.564677 0.177774 0.804407 C\n0.177774 0.564677 0.304407 C\n0.435323 0.822226 0.195593 C\n0.793184 0.406256 0.834396 C\n0.593744 0.206816 0.665604 C\n0.206816 0.593744 0.165604 C\n0.406256 0.793184 0.334396 C\n0.700139 0.378195 0.870596 C\n0.621805 0.299861 0.629404 C\n0.299861 0.621805 0.129404 C\n0.378195 0.700139 0.370596 C\n0.671621 0.389843 0.754028 C\n0.610157 0.328379 0.745972 C\n0.328379 0.610157 0.245972 C\n0.389843 0.671621 0.254028 C\n0.963450 0.370534 0.703204 C\n0.629466 0.036550 0.796796 C\n0.036550 0.629466 0.296796 C\n0.370534 0.963450 0.203204 C\n0.905765 0.417798 0.631177 C\n0.582202 0.094235 0.868823 C\n0.094235 0.582202 0.368823 C\n0.417798 0.905765 0.131177 C\n0.917374 0.389376 0.514608 C\n0.610624 0.082626 0.985392 C\n0.082626 0.610624 0.485392 C\n0.389376 0.917374 0.014608 C\n0.982267 0.324477 0.514635 C\n0.675523 0.017733 0.985365 C\n0.017733 0.675523 0.485365 C\n0.324477 0.982267 0.014635 C\n0.010746 0.312837 0.631168 C\n0.687163 0.989254 0.868832 C\n0.989254 0.687163 0.368832 C\n0.312837 0.010746 0.131168 C\n0.935470 0.342543 0.836909 C\n0.657457 0.064530 0.663091 C\n0.064530 0.657457 0.163091 C\n0.342543 0.935470 0.336909 C\n0.953758 0.255827 0.903827 C\n0.744173 0.046242 0.596173 C\n0.046242 0.744173 0.096173 C\n0.255827 0.953758 0.403827 C\n0.878332 0.220501 0.012093 C\n0.779499 0.121668 0.487907 C\n0.121668 0.779499 0.987907 C\n0.220501 0.878332 0.512093 C\n0.813432 0.285374 0.012024 C\n0.714626 0.186568 0.487976 C\n0.186568 0.714626 0.987976 C\n0.285374 0.813432 0.512024 C\n0.848759 0.360754 0.903749 C\n0.639246 0.151241 0.596251 C\n0.151241 0.639246 0.096251 C\n0.360754 0.848759 0.403749 C\n0.999252 0.200282 0.834412 C\n0.799718 0.000748 0.665588 C\n0.000748 0.799718 0.165588 C\n0.200282 0.999252 0.334412 C\n0.028304 0.229301 0.695557 C\n0.770699 0.971696 0.804443 C\n0.971696 0.770699 0.304443 C\n0.229301 0.028304 0.195557 C\n0.018127 0.154183 0.645830 C\n0.845817 0.981873 0.854170 C\n0.981873 0.845817 0.354170 C\n0.154183 0.018127 0.145830 C\n0.982777 0.078707 0.754031 C\n0.921293 0.017223 0.745969 C\n0.017223 0.921293 0.245969 C\n0.078707 0.982777 0.254031 C\n0.971099 0.107255 0.870543 C\n0.892745 0.028901 0.629457 C\n0.028901 0.892745 0.129457 C\n0.107255 0.971099 0.370543 C\n0.898431 0.073214 0.974760 C\n0.926786 0.101569 0.525240 C\n0.101569 0.926786 0.025240 C\n0.073214 0.898431 0.474760 C\n0.990627 0.165405 0.533636 C\n0.834595 0.009373 0.966364 C\n0.009373 0.834595 0.466364 C\n0.165405 0.990627 0.033636 C\n0.972365 0.252130 0.466843 C\n0.747870 0.027635 0.033157 C\n0.027635 0.747870 0.533157 C\n0.252130 0.972365 0.966843 C\n0.897268 0.241908 0.417038 C\n0.758092 0.102732 0.082962 C\n0.102732 0.758092 0.582962 C\n0.241908 0.897268 0.917038 C\n0.869138 0.148848 0.453098 C\n0.851152 0.130862 0.046902 C\n0.130862 0.851152 0.546902 C\n0.148848 0.869138 0.953098 C\n0.741722 0.276209 0.453141 C\n0.723791 0.258278 0.046859 C\n0.258278 0.723791 0.546859 C\n0.276209 0.741722 0.953141 C\n0.834783 0.304385 0.417002 C\n0.695615 0.165217 0.082998 C\n0.165217 0.695615 0.582998 C\n0.304385 0.834783 0.917002 C\n0.845036 0.379523 0.466731 C\n0.620477 0.154964 0.033269 C\n0.154964 0.620477 0.533269 C\n0.379523 0.845036 0.966731 C\n0.758306 0.397721 0.533629 C\n0.602279 0.241694 0.966371 C\n0.241694 0.602279 0.466371 C\n0.397721 0.758306 0.033629 C\n0.666084 0.305570 0.974808 C\n0.694430 0.333916 0.525192 C\n0.333916 0.694430 0.025192 C\n0.305570 0.666084 0.474808 C\n0.730822 0.878736 0.370140 S\n0.121264 0.269178 0.129860 S\n0.269178 0.121264 0.629860 S\n0.878736 0.730822 0.870140 S\n0.724537 0.778630 0.283647 S\n0.221370 0.275463 0.216353 S\n0.275463 0.221370 0.716353 S\n0.778630 0.724537 0.783647 S\n0.726344 0.659978 0.413002 S\n0.340022 0.273656 0.086998 S\n0.273656 0.340022 0.586998 S\n0.659978 0.726344 0.913002 S\n0.599059 0.606401 0.499123 S\n0.393599 0.400941 0.000877 S\n0.400941 0.393599 0.500877 S\n0.606401 0.599059 0.999123 S\n0.557668 0.635696 0.673042 S\n0.364304 0.442332 0.826958 S\n0.442332 0.364304 0.326958 S\n0.635696 0.557668 0.173042 S\n0.482385 0.742004 0.653713 S\n0.257996 0.517615 0.846287 S\n0.517615 0.257996 0.346287 S\n0.742004 0.482385 0.153713 S\n0.558659 0.855881 0.626417 S\n0.144119 0.441341 0.873583 S\n0.441341 0.144119 0.373583 S\n0.855881 0.558659 0.126417 S\n0.605497 0.915256 0.433296 S\n0.084744 0.394503 0.066704 S\n0.394503 0.084744 0.566704 S\n0.915256 0.605497 0.933296 S\n",
"nsites": 152,
"nelements": 2,
"elements": [
"C",
"S"
],
"chemical_system": "C-S",
"density": 1.5785141298773595,
"density_atomic": 0.058561169382727075,
"volume": 2595.5765843165213,
"volume_molar": 10.28350496323296,
"formula_full": "C120 S32",
"formula_reduced": "C15S4",
"formula_anonymous": "A4B15",
"energy": -1210.36561314,
"energy_per_atom": -7.962931665394737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1194.26961314,
"band_gap": 1.5195,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0263183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.941000Z",
"spacegroup": 15
},
{
"id": "mp-601924",
"created_at": "2022-09-04T14:44:58.475425Z",
"structure_string": "Bi4 H96 C24 I24 N12\n1.0\n9.600555 -15.794758 0.000000\n9.600555 15.794758 0.000000\n-16.384857 0.000000 8.554617\nBi H C I N\n4 96 24 24 12\ndirect\n0.000000 0.500000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 Bi\n0.500000 0.000000 0.000000 Bi\n0.923842 0.542750 0.675575 H\n0.213042 0.255068 0.434866 H\n0.124453 0.178376 0.439133 H\n0.116873 0.698178 0.451885 H\n0.336120 0.497157 0.939367 H\n0.076158 0.457250 0.324425 H\n0.987801 0.181687 0.954321 H\n0.241828 0.864484 0.379934 H\n0.620066 0.758172 0.135516 H\n0.415015 0.647907 0.879596 H\n0.879596 0.415015 0.647907 H\n0.554604 0.316342 0.919281 H\n0.981683 0.104720 0.199567 H\n0.821624 0.560867 0.875547 H\n0.384424 0.479298 0.192847 H\n0.488927 0.579254 0.961550 H\n0.012199 0.818313 0.045679 H\n0.627892 0.295378 0.435126 H\n0.895280 0.800433 0.018318 H\n0.516982 0.903285 0.700062 H\n0.584985 0.352093 0.120404 H\n0.548115 0.883127 0.301822 H\n0.978350 0.797350 0.115944 H\n0.045679 0.012199 0.818313 H\n0.565134 0.786958 0.744932 H\n0.903285 0.700062 0.516982 H\n0.698178 0.451885 0.116873 H\n0.834310 0.071966 0.621307 H\n0.435126 0.627892 0.295378 H\n0.104720 0.199567 0.981683 H\n0.621307 0.834310 0.071966 H\n0.202650 0.884056 0.021650 H\n0.080719 0.445396 0.683658 H\n0.663880 0.502843 0.060633 H\n0.018318 0.895280 0.800433 H\n0.704622 0.564874 0.372108 H\n0.744932 0.565134 0.786958 H\n0.647907 0.879596 0.415015 H\n0.579254 0.961550 0.488927 H\n0.954321 0.987801 0.181687 H\n0.445396 0.683658 0.080719 H\n0.818313 0.045679 0.012199 H\n0.379934 0.241828 0.864484 H\n0.683658 0.080719 0.445396 H\n0.497157 0.939367 0.336120 H\n0.301822 0.548115 0.883127 H\n0.939367 0.336120 0.497157 H\n0.352093 0.120404 0.584985 H\n0.884056 0.021650 0.202650 H\n0.115944 0.978350 0.797350 H\n0.135516 0.620066 0.758172 H\n0.299938 0.483018 0.096715 H\n0.479298 0.192847 0.384424 H\n0.807153 0.615576 0.520702 H\n0.181687 0.954321 0.987801 H\n0.542750 0.675575 0.923842 H\n0.324425 0.076158 0.457250 H\n0.316342 0.919281 0.554604 H\n0.255068 0.434866 0.213042 H\n0.120404 0.584985 0.352093 H\n0.615576 0.520702 0.807153 H\n0.758172 0.135516 0.620066 H\n0.875547 0.821624 0.560867 H\n0.451885 0.116873 0.698178 H\n0.864484 0.379934 0.241828 H\n0.797350 0.115944 0.978350 H\n0.961550 0.488927 0.579254 H\n0.883127 0.301822 0.548115 H\n0.192847 0.384424 0.479298 H\n0.372108 0.704622 0.564874 H\n0.434866 0.213042 0.255068 H\n0.071966 0.621307 0.834310 H\n0.021650 0.202650 0.884056 H\n0.457250 0.324425 0.076158 H\n0.560867 0.875547 0.821624 H\n0.439133 0.124453 0.178376 H\n0.919281 0.554604 0.316342 H\n0.096715 0.299938 0.483018 H\n0.564874 0.372108 0.704622 H\n0.199567 0.981683 0.104720 H\n0.786958 0.744932 0.565134 H\n0.675575 0.923842 0.542750 H\n0.483018 0.096715 0.299938 H\n0.378693 0.165690 0.928034 H\n0.060633 0.663880 0.502843 H\n0.165690 0.928034 0.378693 H\n0.520702 0.807153 0.615576 H\n0.928034 0.378693 0.165690 H\n0.700062 0.516982 0.903285 H\n0.800433 0.018318 0.895280 H\n0.502843 0.060633 0.663880 H\n0.511073 0.420746 0.038450 H\n0.178376 0.439133 0.124453 H\n0.038450 0.511073 0.420746 H\n0.295378 0.435126 0.627892 H\n0.420746 0.038450 0.511073 H\n0.389717 0.592500 0.976808 C\n0.819003 0.657774 0.494276 C\n0.292052 0.030943 0.476801 C\n0.180997 0.342226 0.505724 C\n0.024746 0.928506 0.765205 C\n0.030943 0.476801 0.292052 C\n0.707948 0.969057 0.523199 C\n0.407500 0.023192 0.610283 C\n0.969057 0.523199 0.707948 C\n0.523199 0.707948 0.969057 C\n0.976808 0.389717 0.592500 C\n0.342226 0.505724 0.180997 C\n0.476801 0.292052 0.030943 C\n0.023192 0.610283 0.407500 C\n0.592500 0.976808 0.389717 C\n0.494276 0.819003 0.657774 C\n0.071494 0.234795 0.975254 C\n0.610283 0.407500 0.023192 C\n0.234795 0.975254 0.071494 C\n0.928506 0.765205 0.024746 C\n0.975254 0.071494 0.234795 C\n0.657774 0.494276 0.819003 C\n0.505724 0.180997 0.342226 C\n0.765205 0.024746 0.928506 C\n0.702848 0.295125 0.676583 I\n0.895618 0.085634 0.441028 I\n0.318276 0.219032 0.383777 I\n0.797281 0.197596 0.846747 I\n0.704875 0.323417 0.297152 I\n0.558972 0.104382 0.914366 I\n0.297152 0.704875 0.323417 I\n0.085634 0.441028 0.895618 I\n0.681724 0.780968 0.616223 I\n0.441028 0.895618 0.085634 I\n0.676583 0.702848 0.295125 I\n0.802404 0.153253 0.202719 I\n0.846747 0.797281 0.197596 I\n0.383777 0.318276 0.219032 I\n0.197596 0.846747 0.797281 I\n0.323417 0.297152 0.704875 I\n0.616223 0.681724 0.780968 I\n0.153253 0.202719 0.802404 I\n0.219032 0.383777 0.318276 I\n0.780968 0.616223 0.681724 I\n0.295125 0.676583 0.702848 I\n0.914366 0.558972 0.104382 I\n0.202719 0.802404 0.153253 I\n0.104382 0.914366 0.558972 I\n0.787699 0.592418 0.871424 N\n0.488835 0.340093 0.984999 N\n0.511165 0.659907 0.015001 N\n0.015001 0.511165 0.659907 N\n0.659907 0.015001 0.511165 N\n0.871424 0.787699 0.592418 N\n0.128576 0.212301 0.407582 N\n0.407582 0.128576 0.212301 N\n0.212301 0.407582 0.128576 N\n0.592418 0.871424 0.787699 N\n0.984999 0.488835 0.340093 N\n0.340093 0.984999 0.488835 N\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Bi",
"H",
"C",
"I",
"N"
],
"chemical_system": "Bi-C-H-I-N",
"density": 2.8384172297992714,
"density_atomic": 0.061670873581243686,
"volume": 2594.4176028124516,
"volume_molar": 9.76496749647397,
"formula_full": "Bi4 H96 C24 I24 N12",
"formula_reduced": "BiH24C6(I2N)3",
"formula_anonymous": "AB3C6D6E24",
"energy": -757.0664267,
"energy_per_atom": -4.731665166875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -743.6384267,
"band_gap": 2.7436000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0039247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.205000Z",
"spacegroup": 148
}
]
}