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=total_magnetization&page=22",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=20",
"results": [
{
"id": "mp-558483",
"created_at": "2022-09-04T14:47:00.676432Z",
"structure_string": "K32 Li8 I8 O48\n1.0\n10.135389 0.000000 0.000000\n0.000000 11.457655 0.000000\n0.000000 0.000000 13.482300\nK Li I O\n32 8 8 48\ndirect\n0.882812 0.406279 0.690970 K\n0.882812 0.093721 0.190970 K\n0.064316 0.556014 0.890667 K\n0.935684 0.056014 0.609333 K\n0.793590 0.809629 0.309867 K\n0.835124 0.977773 0.938133 K\n0.064316 0.943986 0.390667 K\n0.564316 0.943986 0.109333 K\n0.435684 0.056014 0.890667 K\n0.382812 0.093721 0.309030 K\n0.164876 0.022227 0.061867 K\n0.293590 0.809629 0.190133 K\n0.206410 0.190371 0.690133 K\n0.206410 0.309629 0.190133 K\n0.435684 0.443986 0.390667 K\n0.164876 0.477773 0.561867 K\n0.706410 0.309629 0.309867 K\n0.564316 0.556014 0.609333 K\n0.617188 0.593721 0.190970 K\n0.335124 0.522227 0.061867 K\n0.706410 0.190371 0.809867 K\n0.793590 0.690371 0.809867 K\n0.664876 0.022227 0.438133 K\n0.117188 0.593721 0.309030 K\n0.617188 0.906279 0.690970 K\n0.935684 0.443986 0.109333 K\n0.335124 0.977773 0.561867 K\n0.293590 0.690371 0.690133 K\n0.117188 0.906279 0.809030 K\n0.382812 0.406279 0.809030 K\n0.835124 0.522227 0.438133 K\n0.664876 0.477773 0.938133 K\n0.801069 0.252096 0.509569 Li\n0.198931 0.747904 0.490431 Li\n0.198931 0.752096 0.990431 Li\n0.801069 0.247904 0.009569 Li\n0.698931 0.752096 0.509569 Li\n0.301069 0.252096 0.990431 Li\n0.698931 0.747904 0.009569 Li\n0.301069 0.247904 0.490431 Li\n0.545558 0.254380 0.601494 I\n0.045558 0.245620 0.398506 I\n0.454442 0.745620 0.398506 I\n0.545558 0.245620 0.101494 I\n0.954442 0.745620 0.101494 I\n0.045558 0.254380 0.898506 I\n0.954442 0.754380 0.601494 I\n0.454442 0.754380 0.898506 I\n0.613384 0.651412 0.405420 O\n0.797879 0.658446 0.604648 O\n0.529129 0.666731 0.008214 O\n0.029129 0.833269 0.991787 O\n0.639333 0.148838 0.006161 O\n0.470871 0.166731 0.491787 O\n0.970871 0.333269 0.508213 O\n0.702121 0.341554 0.104648 O\n0.886616 0.348588 0.905420 O\n0.113384 0.848588 0.594580 O\n0.390283 0.853715 0.794923 O\n0.360667 0.851162 0.993839 O\n0.202121 0.158446 0.895352 O\n0.532861 0.849826 0.304493 O\n0.297879 0.658446 0.895352 O\n0.609717 0.146285 0.205077 O\n0.702121 0.158446 0.604648 O\n0.860667 0.851162 0.506161 O\n0.609717 0.353715 0.705077 O\n0.613384 0.848588 0.905420 O\n0.386616 0.151412 0.094580 O\n0.470871 0.333269 0.991787 O\n0.109717 0.353715 0.794923 O\n0.797879 0.841554 0.104648 O\n0.967139 0.349826 0.304493 O\n0.890283 0.853715 0.705077 O\n0.967139 0.150174 0.804493 O\n0.886616 0.151412 0.405420 O\n0.139333 0.351162 0.993839 O\n0.890283 0.646285 0.205077 O\n0.297879 0.841554 0.395352 O\n0.029129 0.666731 0.491787 O\n0.109717 0.146285 0.294923 O\n0.532861 0.650174 0.804493 O\n0.467139 0.349826 0.195507 O\n0.032861 0.650174 0.695507 O\n0.386616 0.348588 0.594580 O\n0.970871 0.166731 0.008214 O\n0.032861 0.849826 0.195507 O\n0.467139 0.150174 0.695507 O\n0.529129 0.833269 0.508213 O\n0.202121 0.341554 0.395352 O\n0.139333 0.148838 0.493839 O\n0.860667 0.648838 0.006161 O\n0.360667 0.648838 0.493839 O\n0.113384 0.651412 0.094580 O\n0.390283 0.646285 0.294923 O\n0.639333 0.351162 0.506161 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"K",
"Li",
"I",
"O"
],
"chemical_system": "I-K-Li-O",
"density": 3.277107138745373,
"density_atomic": 0.06131561429244283,
"volume": 1565.6697092217182,
"volume_molar": 9.821545179793185,
"formula_full": "K32 Li8 I8 O48",
"formula_reduced": "K4LiIO6",
"formula_anonymous": "ABC4D6",
"energy": -460.04794695,
"energy_per_atom": -4.7921661140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.07194695,
"band_gap": 2.0858,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.182000Z",
"spacegroup": 61
},
{
"id": "mp-1204115",
"created_at": "2022-09-04T14:47:10.392757Z",
"structure_string": "Cd8 H72 C32 O68\n1.0\n-7.067156 0.000000 1.169430\n-0.020240 0.000000 -16.329076\n0.000000 -16.219973 0.000000\nCd H C O\n8 72 32 68\ndirect\n0.511816 0.551269 0.243598 Cd\n0.011816 0.051269 0.256402 Cd\n0.488184 0.448731 0.756402 Cd\n0.988184 0.948731 0.743598 Cd\n0.475780 0.751726 0.549498 Cd\n0.975780 0.251726 0.950502 Cd\n0.524220 0.248274 0.450502 Cd\n0.024220 0.748274 0.049498 Cd\n0.875597 0.829574 0.510668 H\n0.375597 0.329574 0.989332 H\n0.124403 0.170426 0.489332 H\n0.624403 0.670426 0.010668 H\n0.867396 0.802862 0.606489 H\n0.367396 0.302862 0.893511 H\n0.132604 0.197138 0.393511 H\n0.632604 0.697138 0.106489 H\n0.088294 0.689868 0.487155 H\n0.588294 0.189868 0.012845 H\n0.911706 0.310132 0.512845 H\n0.411706 0.810132 0.987155 H\n0.075422 0.666975 0.584953 H\n0.575422 0.166975 0.915047 H\n0.924578 0.333025 0.415047 H\n0.424578 0.833025 0.084953 H\n0.529214 0.600704 0.618494 H\n0.029214 0.100704 0.881506 H\n0.470786 0.399296 0.381506 H\n0.970786 0.899296 0.118494 H\n0.437176 0.580829 0.529988 H\n0.937176 0.080829 0.970012 H\n0.562824 0.419171 0.470012 H\n0.062824 0.919171 0.029988 H\n0.428736 0.902655 0.467763 H\n0.928736 0.402655 0.032237 H\n0.571264 0.097345 0.532237 H\n0.071264 0.597345 0.967763 H\n0.273351 0.894626 0.538643 H\n0.773351 0.394626 0.961357 H\n0.726649 0.105374 0.461357 H\n0.226649 0.605374 0.038643 H\n0.784949 0.611485 0.369041 H\n0.284949 0.111485 0.130959 H\n0.215051 0.388515 0.630959 H\n0.715051 0.888515 0.869041 H\n0.588821 0.635832 0.391935 H\n0.088821 0.135832 0.108065 H\n0.411179 0.364168 0.608065 H\n0.911179 0.864168 0.891935 H\n0.207926 0.567779 0.355811 H\n0.707926 0.067779 0.144189 H\n0.792074 0.432221 0.644189 H\n0.292074 0.932221 0.855811 H\n0.137908 0.485161 0.309979 H\n0.637908 0.985161 0.190021 H\n0.862092 0.514839 0.690021 H\n0.362092 0.014839 0.809979 H\n0.426242 0.472094 0.092678 H\n0.926242 0.972094 0.407322 H\n0.573758 0.527906 0.907322 H\n0.073758 0.027906 0.592678 H\n0.232025 0.493148 0.122693 H\n0.732025 0.993148 0.377307 H\n0.767975 0.506852 0.877307 H\n0.267975 0.006852 0.622693 H\n0.906147 0.607839 0.193001 H\n0.406147 0.107839 0.306999 H\n0.093853 0.392161 0.806999 H\n0.593853 0.892161 0.693001 H\n0.879758 0.510259 0.174647 H\n0.379758 0.010259 0.325353 H\n0.120242 0.489741 0.825353 H\n0.620242 0.989741 0.674647 H\n0.743177 0.535253 0.510798 H\n0.243177 0.035253 0.989202 H\n0.256823 0.464747 0.489202 H\n0.756823 0.964747 0.010798 H\n0.851708 0.465572 0.475910 H\n0.351708 0.965572 0.024090 H\n0.148292 0.534428 0.524090 H\n0.648292 0.034428 0.975910 H\n0.503575 0.770588 0.342514 C\n0.003575 0.270588 0.157486 C\n0.496425 0.229412 0.657486 C\n0.996425 0.729412 0.842514 C\n0.501154 0.858722 0.324722 C\n0.001154 0.358722 0.175278 C\n0.498846 0.141278 0.675278 C\n0.998846 0.641278 0.824722 C\n0.515670 0.842364 0.235825 C\n0.015670 0.342364 0.264175 C\n0.484330 0.157636 0.764175 C\n0.984330 0.657636 0.735825 C\n0.517694 0.753881 0.253579 C\n0.017694 0.253881 0.246421 C\n0.482306 0.246119 0.746421 C\n0.982306 0.746119 0.753579 C\n0.484366 0.737973 0.754030 C\n0.984366 0.237973 0.745970 C\n0.515634 0.262027 0.245970 C\n0.015634 0.762027 0.254030 C\n0.491909 0.650078 0.769965 C\n0.991909 0.150078 0.730035 C\n0.508091 0.349922 0.230035 C\n0.008091 0.849922 0.269965 C\n0.495517 0.665375 0.859618 C\n0.995517 0.165375 0.640382 C\n0.504483 0.334625 0.140382 C\n0.004483 0.834625 0.359618 C\n0.488823 0.754324 0.843764 C\n0.988823 0.254324 0.656236 C\n0.511177 0.245676 0.156236 C\n0.011177 0.745676 0.343764 C\n0.499966 0.725903 0.406459 O\n0.999966 0.225903 0.093541 O\n0.500034 0.274097 0.593541 O\n0.000034 0.774097 0.906459 O\n0.492710 0.923110 0.367545 O\n0.992710 0.423110 0.132455 O\n0.507290 0.076890 0.632455 O\n0.007290 0.576890 0.867545 O\n0.525066 0.886097 0.171818 O\n0.025066 0.386097 0.328182 O\n0.474934 0.113903 0.828182 O\n0.974934 0.613903 0.671818 O\n0.530999 0.691706 0.209024 O\n0.030999 0.191706 0.290976 O\n0.469001 0.308294 0.790976 O\n0.969001 0.808294 0.709024 O\n0.480570 0.782931 0.690612 O\n0.980570 0.282931 0.809388 O\n0.519430 0.217069 0.309388 O\n0.019430 0.717069 0.190612 O\n0.499704 0.588150 0.723474 O\n0.999704 0.088150 0.776526 O\n0.500296 0.411850 0.276526 O\n0.000296 0.911850 0.223474 O\n0.507736 0.621757 0.923132 O\n0.007736 0.121757 0.576868 O\n0.492264 0.378243 0.076868 O\n0.992264 0.878243 0.423132 O\n0.493273 0.818004 0.887878 O\n0.993273 0.318004 0.612122 O\n0.506727 0.181996 0.112122 O\n0.006727 0.681996 0.387878 O\n0.798414 0.796499 0.553539 O\n0.298414 0.296499 0.946461 O\n0.201586 0.203501 0.446461 O\n0.701586 0.703501 0.053539 O\n0.162641 0.685431 0.538560 O\n0.662641 0.185431 0.961440 O\n0.837359 0.314569 0.461440 O\n0.337359 0.814569 0.038560 O\n0.544589 0.615608 0.558853 O\n0.044589 0.115608 0.941147 O\n0.455411 0.384392 0.441147 O\n0.955411 0.884392 0.058853 O\n0.399651 0.882777 0.525476 O\n0.899651 0.382777 0.974524 O\n0.600349 0.117223 0.474524 O\n0.100349 0.617223 0.025476 O\n0.648516 0.588223 0.371875 O\n0.148516 0.088223 0.128125 O\n0.351484 0.411777 0.628125 O\n0.851484 0.911777 0.871875 O\n0.210150 0.542342 0.301225 O\n0.710150 0.042342 0.198775 O\n0.789850 0.457658 0.698775 O\n0.289850 0.957658 0.801225 O\n0.365127 0.519172 0.114327 O\n0.865127 0.019172 0.385673 O\n0.634873 0.480828 0.885673 O\n0.134873 0.980828 0.614327 O\n0.813362 0.555950 0.191537 O\n0.313362 0.055950 0.308463 O\n0.186638 0.444050 0.808463 O\n0.686638 0.944050 0.691537 O\n0.766599 0.478253 0.519300 O\n0.266599 0.978253 0.980700 O\n0.233401 0.521747 0.480700 O\n0.733401 0.021747 0.019300 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.1678711940586797,
"density_atomic": 0.09614507055945201,
"volume": 1872.1708658864177,
"volume_molar": 6.263598045077273,
"formula_full": "Cd8 H72 C32 O68",
"formula_reduced": "Cd2H18C8O17",
"formula_anonymous": "A2B8C17D18",
"energy": -1087.53520039,
"energy_per_atom": -6.041862224388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1040.81920039,
"band_gap": 2.7825,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.258000Z",
"spacegroup": 14
},
{
"id": "mp-559063",
"created_at": "2022-09-04T14:47:44.093021Z",
"structure_string": "Cs2 B2 C6 N2 O4 F18\n1.0\n6.531440 0.000000 0.000000\n-0.238007 7.909502 0.000000\n-1.247462 -0.311799 9.825233\nCs B C N O F\n2 2 6 2 4 18\ndirect\n0.990326 0.263915 0.804631 Cs\n0.009674 0.736085 0.195369 Cs\n0.617628 0.235868 0.255312 B\n0.382372 0.764132 0.744688 B\n0.254577 0.690289 0.600722 C\n0.745423 0.309711 0.399278 C\n0.569225 0.638835 0.800765 C\n0.430775 0.361165 0.199235 C\n0.475565 0.957039 0.728082 C\n0.524435 0.042961 0.271918 C\n0.220109 0.767886 0.853882 N\n0.779891 0.232114 0.146118 N\n0.140217 0.902660 0.883319 O\n0.176008 0.632512 0.907169 O\n0.823992 0.367488 0.092831 O\n0.859783 0.097340 0.116681 O\n0.084464 0.782493 0.556569 F\n0.372699 0.687668 0.495646 F\n0.635894 0.961538 0.650657 F\n0.553776 0.036179 0.850875 F\n0.627301 0.312332 0.504354 F\n0.488441 0.529243 0.191872 F\n0.511559 0.470757 0.808128 F\n0.364106 0.038462 0.349343 F\n0.341782 0.312549 0.069290 F\n0.728181 0.638906 0.721972 F\n0.271819 0.361094 0.278028 F\n0.658218 0.687451 0.930710 F\n0.820601 0.473594 0.391259 F\n0.667084 0.934387 0.332683 F\n0.446224 0.963821 0.149125 F\n0.915536 0.217507 0.443431 F\n0.332916 0.065613 0.667317 F\n0.179399 0.526406 0.608741 F\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Cs",
"B",
"C",
"N",
"O",
"F"
],
"chemical_system": "B-C-Cs-F-N-O",
"density": 2.5958750993762862,
"density_atomic": 0.06698506405205928,
"volume": 507.57583770579015,
"volume_molar": 8.990273944232893,
"formula_full": "Cs2 B2 C6 N2 O4 F18",
"formula_reduced": "CsBC3NO2F9",
"formula_anonymous": "ABCD2E3F9",
"energy": -201.83330636,
"energy_per_atom": -5.936273716470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.76930636,
"band_gap": 3.4032,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.625000Z",
"spacegroup": 2
},
{
"id": "mp-1208266",
"created_at": "2022-09-04T14:47:07.703182Z",
"structure_string": "Tl8 Fe8 S12 O48\n1.0\n10.258025 0.000000 0.000000\n0.000000 10.258025 0.000000\n0.000000 0.000000 10.258025\nTl Fe S O\n8 8 12 48\ndirect\n0.048237 0.048237 0.048237 Tl\n0.451763 0.951763 0.548237 Tl\n0.951763 0.548237 0.451763 Tl\n0.548237 0.451763 0.951763 Tl\n0.816829 0.816829 0.816829 Tl\n0.683171 0.183171 0.316829 Tl\n0.183171 0.316829 0.683171 Tl\n0.316829 0.683171 0.183171 Tl\n0.335221 0.335221 0.335221 Fe\n0.164779 0.664779 0.835221 Fe\n0.664779 0.835221 0.164779 Fe\n0.835221 0.164779 0.664779 Fe\n0.598307 0.598307 0.598307 Fe\n0.901693 0.401693 0.098307 Fe\n0.401693 0.098307 0.901693 Fe\n0.098307 0.901693 0.401693 Fe\n0.018121 0.216103 0.375898 S\n0.481880 0.783897 0.875898 S\n0.981880 0.716103 0.124102 S\n0.375898 0.018121 0.216103 S\n0.518120 0.283897 0.624102 S\n0.875898 0.481880 0.783897 S\n0.124102 0.981880 0.716103 S\n0.624102 0.518120 0.283897 S\n0.216103 0.375898 0.018121 S\n0.716103 0.124102 0.981880 S\n0.283897 0.624102 0.518120 S\n0.783897 0.875898 0.481880 S\n0.009478 0.078158 0.329638 O\n0.490522 0.921842 0.829638 O\n0.990522 0.578158 0.170362 O\n0.329638 0.009478 0.078158 O\n0.509478 0.421842 0.670362 O\n0.829638 0.490522 0.921842 O\n0.170362 0.990522 0.578158 O\n0.670362 0.509478 0.421842 O\n0.078158 0.329638 0.009478 O\n0.578158 0.170362 0.990522 O\n0.421842 0.670362 0.509478 O\n0.921842 0.829638 0.490522 O\n0.265454 0.501558 0.442114 O\n0.234546 0.498442 0.942114 O\n0.734546 0.001558 0.057886 O\n0.442114 0.265454 0.501558 O\n0.765454 0.998442 0.557886 O\n0.942114 0.234546 0.498442 O\n0.057886 0.734546 0.001558 O\n0.557886 0.765454 0.998442 O\n0.501558 0.442114 0.265454 O\n0.001558 0.057886 0.734546 O\n0.998442 0.557886 0.765454 O\n0.498442 0.942114 0.234546 O\n0.040629 0.802308 0.224661 O\n0.459371 0.197692 0.724661 O\n0.959371 0.302308 0.275339 O\n0.224661 0.040629 0.802308 O\n0.540629 0.697692 0.775339 O\n0.724661 0.459371 0.197692 O\n0.275339 0.959371 0.302308 O\n0.775339 0.540629 0.697692 O\n0.802308 0.224661 0.040629 O\n0.302308 0.275339 0.959371 O\n0.697692 0.775339 0.540629 O\n0.197692 0.724661 0.459371 O\n0.155718 0.252602 0.402153 O\n0.344282 0.747398 0.902153 O\n0.844282 0.752602 0.097847 O\n0.402153 0.155718 0.252602 O\n0.655718 0.247398 0.597847 O\n0.902153 0.344282 0.747398 O\n0.097847 0.844282 0.752602 O\n0.597847 0.655718 0.247398 O\n0.252602 0.402153 0.155718 O\n0.752602 0.097847 0.844282 O\n0.247398 0.597847 0.655718 O\n0.747398 0.902153 0.344282 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Tl",
"Fe",
"S",
"O"
],
"chemical_system": "Fe-O-S-Tl",
"density": 4.975943181427968,
"density_atomic": 0.07040805266083126,
"volume": 1079.4219855235337,
"volume_molar": 8.553198863501846,
"formula_full": "Tl8 Fe8 S12 O48",
"formula_reduced": "Tl2Fe2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -489.42993066,
"energy_per_atom": -6.439867508684211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.40593066,
"band_gap": 3.8056,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.259000Z",
"spacegroup": 198
},
{
"id": "mp-1196660",
"created_at": "2022-09-04T14:46:59.945906Z",
"structure_string": "B40 H32 N8 O64\n1.0\n7.715455 0.000000 0.000000\n0.000000 12.113388 0.000000\n0.000000 0.000000 14.970566\nB H N O\n40 32 8 64\ndirect\n0.051869 0.278902 0.370847 B\n0.551869 0.221098 0.629153 B\n0.948131 0.778902 0.129153 B\n0.448131 0.721098 0.870847 B\n0.948131 0.721098 0.629153 B\n0.448131 0.778902 0.370847 B\n0.051869 0.221098 0.870847 B\n0.551869 0.278902 0.129153 B\n0.911337 0.100512 0.417754 B\n0.411337 0.399488 0.582246 B\n0.088663 0.600512 0.082246 B\n0.588663 0.899488 0.917754 B\n0.088663 0.899488 0.582246 B\n0.588663 0.600512 0.417754 B\n0.911337 0.399488 0.917754 B\n0.411337 0.100512 0.082246 B\n0.989460 0.478638 0.346685 B\n0.489460 0.021362 0.653315 B\n0.010540 0.978638 0.153315 B\n0.510540 0.521362 0.846685 B\n0.010540 0.521362 0.653315 B\n0.510540 0.978638 0.346685 B\n0.989460 0.021362 0.846685 B\n0.489460 0.478638 0.153315 B\n0.201630 0.429028 0.455339 B\n0.701630 0.070972 0.544661 B\n0.798370 0.929028 0.044661 B\n0.298370 0.570972 0.955339 B\n0.798370 0.570972 0.544661 B\n0.298370 0.929028 0.455339 B\n0.201630 0.070972 0.955339 B\n0.701630 0.429028 0.044661 B\n0.074215 0.105851 0.283195 B\n0.574215 0.394149 0.716805 B\n0.925785 0.605851 0.216805 B\n0.425785 0.894149 0.783195 B\n0.925785 0.894149 0.716805 B\n0.425785 0.605851 0.283195 B\n0.074215 0.394149 0.783195 B\n0.574215 0.105851 0.216805 B\n0.635087 0.352023 0.339953 H\n0.135087 0.147977 0.660047 H\n0.364913 0.852023 0.160047 H\n0.864913 0.647977 0.839953 H\n0.364913 0.647977 0.660047 H\n0.864913 0.852023 0.339953 H\n0.635087 0.147977 0.839953 H\n0.135087 0.352023 0.160047 H\n0.513936 0.238364 0.339688 H\n0.013936 0.261636 0.660312 H\n0.486064 0.738364 0.160312 H\n0.986064 0.761636 0.839688 H\n0.486064 0.761636 0.660312 H\n0.986064 0.738364 0.339688 H\n0.513936 0.261636 0.839688 H\n0.013936 0.238364 0.160312 H\n0.481208 0.331987 0.419297 H\n0.981208 0.168013 0.580703 H\n0.518792 0.831987 0.080703 H\n0.018792 0.668013 0.919297 H\n0.518792 0.668013 0.580703 H\n0.018792 0.831987 0.419297 H\n0.481208 0.168013 0.919297 H\n0.981208 0.331987 0.080703 H\n0.665780 0.257395 0.419504 H\n0.165780 0.242605 0.580496 H\n0.334220 0.757395 0.080496 H\n0.834220 0.742605 0.919504 H\n0.334220 0.742605 0.580496 H\n0.834220 0.757395 0.419504 H\n0.665780 0.242605 0.919504 H\n0.165780 0.257395 0.080496 H\n0.573315 0.295511 0.380160 N\n0.073315 0.204489 0.619840 N\n0.426685 0.795511 0.119840 N\n0.926685 0.704489 0.880160 N\n0.426685 0.704489 0.619840 N\n0.926685 0.795511 0.380160 N\n0.573315 0.204489 0.880160 N\n0.073315 0.295511 0.119840 N\n0.814166 0.037788 0.477182 O\n0.314166 0.462212 0.522818 O\n0.185834 0.537788 0.022818 O\n0.685834 0.962212 0.977182 O\n0.185834 0.962212 0.522818 O\n0.685834 0.537788 0.477182 O\n0.814166 0.462212 0.977182 O\n0.314166 0.037788 0.022818 O\n0.928201 0.212091 0.425437 O\n0.428201 0.287909 0.574563 O\n0.071799 0.712091 0.074563 O\n0.571799 0.787909 0.925437 O\n0.071799 0.787909 0.574563 O\n0.571799 0.712091 0.425437 O\n0.928201 0.287909 0.925437 O\n0.428201 0.212091 0.074563 O\n0.128806 0.210592 0.299668 O\n0.628806 0.289408 0.700332 O\n0.871194 0.710592 0.200332 O\n0.371194 0.789408 0.799668 O\n0.871194 0.789408 0.700332 O\n0.371194 0.710592 0.299668 O\n0.128806 0.289408 0.799668 O\n0.628806 0.210592 0.200332 O\n0.955756 0.371379 0.327977 O\n0.455756 0.128621 0.672023 O\n0.044244 0.871379 0.172023 O\n0.544244 0.628621 0.827977 O\n0.044244 0.628621 0.672023 O\n0.544244 0.871379 0.327977 O\n0.955756 0.128621 0.827977 O\n0.455756 0.371379 0.172023 O\n0.188660 0.321153 0.430793 O\n0.688660 0.178847 0.569207 O\n0.811340 0.821153 0.069207 O\n0.311340 0.678847 0.930793 O\n0.811340 0.678847 0.569207 O\n0.311340 0.821153 0.430793 O\n0.188660 0.178847 0.930793 O\n0.688660 0.321153 0.069207 O\n0.593375 0.064781 0.301972 O\n0.093375 0.435219 0.698028 O\n0.406625 0.564781 0.198028 O\n0.906625 0.935219 0.801972 O\n0.406625 0.935219 0.698028 O\n0.906625 0.564781 0.301972 O\n0.593375 0.435219 0.801972 O\n0.093375 0.064781 0.198028 O\n0.988631 0.042806 0.347730 O\n0.488631 0.457194 0.652270 O\n0.011369 0.542806 0.152270 O\n0.511369 0.957194 0.847730 O\n0.011369 0.957194 0.652270 O\n0.511369 0.542806 0.347730 O\n0.988631 0.457194 0.847730 O\n0.488631 0.042806 0.152270 O\n0.393537 0.011025 0.412705 O\n0.893537 0.488975 0.587295 O\n0.606463 0.511025 0.087295 O\n0.106463 0.988975 0.912705 O\n0.606463 0.988975 0.587295 O\n0.106463 0.511025 0.412705 O\n0.393537 0.488975 0.912705 O\n0.893537 0.011025 0.087295 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"B",
"H",
"N",
"O"
],
"chemical_system": "B-H-N-O",
"density": 1.8997487575858045,
"density_atomic": 0.10291936572210937,
"volume": 1399.1535897025606,
"volume_molar": 5.85131934864452,
"formula_full": "B40 H32 N8 O64",
"formula_reduced": "B5H4NO8",
"formula_anonymous": "AB4C5D8",
"energy": -1074.77988454,
"energy_per_atom": -7.463749198194445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1027.92388454,
"band_gap": 5.7298,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.191000Z",
"spacegroup": 61
},
{
"id": "mp-1211965",
"created_at": "2022-09-04T14:47:06.145671Z",
"structure_string": "K12 Li12 Mo12 O48\n1.0\n9.180569 0.000000 0.000000\n0.000000 9.633252 0.000000\n0.000000 9.561058 16.811005\nK Li Mo O\n12 12 12 48\ndirect\n0.470561 0.849803 0.911635 K\n0.529439 0.150197 0.088365 K\n0.970561 0.150197 0.588365 K\n0.029439 0.849803 0.411635 K\n0.008656 0.501477 0.751666 K\n0.991344 0.498523 0.248334 K\n0.508656 0.498523 0.748334 K\n0.491344 0.501477 0.251666 K\n0.036815 0.803575 0.930123 K\n0.963185 0.196425 0.069877 K\n0.536815 0.196425 0.569877 K\n0.463185 0.803575 0.430123 K\n0.670250 0.840871 0.590825 Li\n0.329750 0.159129 0.409175 Li\n0.170250 0.159129 0.909175 Li\n0.829750 0.840871 0.090825 Li\n0.171042 0.518479 0.579865 Li\n0.828958 0.481521 0.420135 Li\n0.671042 0.481521 0.920135 Li\n0.328958 0.518479 0.079865 Li\n0.169096 0.822726 0.760453 Li\n0.830904 0.177274 0.239547 Li\n0.669096 0.177274 0.739547 Li\n0.330904 0.822726 0.260453 Li\n0.286625 0.475988 0.918064 Mo\n0.713375 0.524012 0.081936 Mo\n0.786625 0.524012 0.581936 Mo\n0.213375 0.475988 0.418064 Mo\n0.284603 0.840569 0.592676 Mo\n0.715397 0.159431 0.407324 Mo\n0.784603 0.159431 0.907324 Mo\n0.215397 0.840569 0.092676 Mo\n0.782864 0.813351 0.763270 Mo\n0.217136 0.186649 0.236730 Mo\n0.282864 0.186649 0.736730 Mo\n0.717136 0.813351 0.263270 Mo\n0.266781 0.612499 0.813529 O\n0.733219 0.387501 0.186471 O\n0.766781 0.387501 0.686471 O\n0.233219 0.612499 0.313529 O\n0.254396 0.579620 0.972881 O\n0.745604 0.420380 0.027119 O\n0.754396 0.420380 0.527119 O\n0.245604 0.579620 0.472881 O\n0.157412 0.896365 0.645666 O\n0.842588 0.103635 0.354334 O\n0.657412 0.103635 0.854334 O\n0.342588 0.896365 0.145666 O\n0.252368 0.948037 0.987393 O\n0.747632 0.051963 0.012607 O\n0.752368 0.051963 0.512607 O\n0.247632 0.948037 0.487393 O\n0.160610 0.312661 0.949197 O\n0.839390 0.687339 0.050803 O\n0.660610 0.687339 0.550803 O\n0.339390 0.312661 0.449197 O\n0.250379 0.974573 0.790207 O\n0.749621 0.025427 0.209793 O\n0.750379 0.025427 0.709793 O\n0.249621 0.974573 0.290207 O\n0.765228 0.735785 0.696017 O\n0.234772 0.264215 0.303983 O\n0.265228 0.264215 0.803983 O\n0.734772 0.735785 0.196017 O\n0.157931 0.285639 0.654906 O\n0.842069 0.714361 0.345094 O\n0.657931 0.714361 0.845094 O\n0.342069 0.285639 0.154906 O\n0.466417 0.884227 0.609955 O\n0.533583 0.115773 0.390045 O\n0.966417 0.115773 0.890045 O\n0.033583 0.884227 0.109955 O\n0.965999 0.773931 0.801290 O\n0.034001 0.226069 0.198710 O\n0.465999 0.226069 0.698710 O\n0.534001 0.773931 0.301290 O\n0.275005 0.629663 0.627477 O\n0.724995 0.370337 0.372523 O\n0.775005 0.370337 0.872523 O\n0.224995 0.629663 0.127477 O\n0.969175 0.600408 0.564092 O\n0.030825 0.399592 0.435908 O\n0.469175 0.399592 0.935908 O\n0.530825 0.600408 0.064092 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"K",
"Li",
"Mo",
"O"
],
"chemical_system": "K-Li-Mo-O",
"density": 2.760658352143403,
"density_atomic": 0.056499302760822906,
"volume": 1486.7440109056763,
"volume_molar": 10.658787747334474,
"formula_full": "K12 Li12 Mo12 O48",
"formula_reduced": "KLiMoO4",
"formula_anonymous": "ABCD4",
"energy": -593.7306892,
"energy_per_atom": -7.068222490476191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.3306892,
"band_gap": 4.5229,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.511000Z",
"spacegroup": 14
},
{
"id": "mp-695305",
"created_at": "2022-09-04T14:47:06.181103Z",
"structure_string": "Na8 C8 S8 O24 F24\n1.0\n10.220978 0.000000 0.000000\n-3.904337 10.319614 0.000000\n-2.942896 -3.475944 10.375170\nNa C S O F\n8 8 8 24 24\ndirect\n0.268034 0.838190 0.538064 Na\n0.345490 0.367361 0.528714 Na\n0.255232 0.005486 0.321198 Na\n0.745647 0.999339 0.686785 Na\n0.652631 0.627559 0.473524 Na\n0.927171 0.961858 0.474154 Na\n0.731550 0.167532 0.465280 Na\n0.000693 0.499602 0.501031 Na\n0.055003 0.849997 0.852701 C\n0.105606 0.366838 0.860858 C\n0.516951 0.728560 0.841677 C\n0.486183 0.816952 0.182684 C\n0.513847 0.183104 0.816869 C\n0.482824 0.271310 0.157917 C\n0.894036 0.631629 0.138027 C\n0.944971 0.151179 0.146641 C\n0.055999 0.287109 0.683526 S\n0.023446 0.201975 0.327151 S\n0.444439 0.696350 0.663240 S\n0.492962 0.817151 0.349752 S\n0.508820 0.182870 0.650107 S\n0.554975 0.303469 0.336191 S\n0.976448 0.798968 0.671816 S\n0.946086 0.711925 0.315730 S\n0.097803 0.879850 0.635486 O\n0.035086 0.858227 0.339042 O\n0.036116 0.646887 0.374926 O\n0.072979 0.349506 0.373501 O\n0.281113 0.638300 0.621522 O\n0.196177 0.318800 0.661669 O\n0.375731 0.858811 0.364670 O\n0.147474 0.161478 0.353661 O\n0.508910 0.833012 0.650754 O\n0.504365 0.604180 0.612943 O\n0.465415 0.678656 0.349588 O\n0.357963 0.079860 0.565557 O\n0.646407 0.919906 0.433000 O\n0.537081 0.321685 0.650712 O\n0.493734 0.394480 0.386337 O\n0.491648 0.166604 0.348531 O\n0.849871 0.837721 0.643777 O\n0.628627 0.143014 0.637735 O\n0.807822 0.686359 0.341242 O\n0.718382 0.362963 0.378443 O\n0.927619 0.651586 0.626794 O\n0.963661 0.350437 0.623908 O\n0.966935 0.140374 0.659531 O\n0.898312 0.121652 0.360839 O\n0.085196 0.982674 0.905271 F\n0.182903 0.834402 0.892426 F\n0.020362 0.671639 0.108980 F\n0.168494 0.504080 0.892857 F\n0.201548 0.327734 0.931799 F\n0.044767 0.228010 0.102796 F\n0.462430 0.807027 0.901334 F\n0.478633 0.610593 0.869670 F\n0.350576 0.725434 0.096473 F\n0.407678 0.216290 0.844151 F\n0.508896 0.942175 0.170289 F\n0.668635 0.796809 0.887567 F\n0.331289 0.203278 0.112012 F\n0.490955 0.057610 0.829393 F\n0.592836 0.783894 0.155589 F\n0.649685 0.274296 0.903561 F\n0.521561 0.389546 0.130242 F\n0.537563 0.192957 0.098503 F\n0.955095 0.772282 0.895962 F\n0.798416 0.672059 0.068647 F\n0.830803 0.494622 0.105805 F\n0.978994 0.326975 0.889698 F\n0.816891 0.166285 0.106041 F\n0.914918 0.018124 0.094947 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Na",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-Na-O-S",
"density": 2.088646993608058,
"density_atomic": 0.06579325433080345,
"volume": 1094.3371130114572,
"volume_molar": 9.153127963120864,
"formula_full": "Na8 C8 S8 O24 F24",
"formula_reduced": "NaCS(OF)3",
"formula_anonymous": "ABCD3E3",
"energy": -423.60038349,
"energy_per_atom": -5.883338659583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.02438349,
"band_gap": 5.8787,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.463000Z",
"spacegroup": 1
},
{
"id": "mp-1234469",
"created_at": "2022-09-04T14:47:13.433399Z",
"structure_string": "Ho8 Mg1 Ge8 O28\n1.0\n6.828912 -0.000233 -0.062605\n-0.000233 6.828912 0.062605\n-0.126000 0.126000 12.963075\nHo Mg Ge O\n8 1 8 28\ndirect\n0.848081 0.630575 0.890520 Ho\n0.339070 0.877003 0.878427 Ho\n0.353083 0.148420 0.637484 Ho\n0.647925 0.115068 0.352802 Ho\n0.148420 0.353083 0.362516 Ho\n0.115068 0.647925 0.647198 Ho\n0.630575 0.848081 0.109480 Ho\n0.877003 0.339070 0.121573 Ho\n0.488800 0.488800 0.500000 Mg\n0.405607 0.341771 0.124066 Ge\n0.711905 0.603986 0.351845 Ge\n0.603986 0.711905 0.648155 Ge\n0.099456 0.832246 0.129277 Ge\n0.832246 0.099456 0.870723 Ge\n0.155902 0.879539 0.387936 Ge\n0.879539 0.155902 0.612064 Ge\n0.341771 0.405607 0.875934 Ge\n0.345360 0.190440 0.803503 O\n0.054983 0.963730 0.612129 O\n0.657758 0.191727 0.536166 O\n0.654675 0.939407 0.929830 O\n0.336522 0.066757 0.414245 O\n0.389759 0.848716 0.706368 O\n0.525037 0.584310 0.883865 O\n0.422879 0.485960 0.642479 O\n0.161206 0.766335 0.261643 O\n0.584310 0.525037 0.116135 O\n0.296858 0.296858 0.000000 O\n0.926858 0.021997 0.126225 O\n0.191727 0.657758 0.463834 O\n0.939407 0.654675 0.070170 O\n0.852142 0.312758 0.943495 O\n0.021997 0.926858 0.873775 O\n0.154204 0.568771 0.829380 O\n0.312758 0.852142 0.056505 O\n0.636603 0.817499 0.278253 O\n0.190440 0.345360 0.196497 O\n0.568771 0.154204 0.170620 O\n0.817499 0.636603 0.721747 O\n0.963730 0.054983 0.387871 O\n0.066757 0.336522 0.585755 O\n0.690907 0.690907 0.500000 O\n0.848716 0.389759 0.293632 O\n0.766335 0.161206 0.738357 O\n0.485960 0.422879 0.357521 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Ho",
"Mg",
"Ge",
"O"
],
"chemical_system": "Ge-Ho-Mg-O",
"density": 6.519073221202511,
"density_atomic": 0.07445242556838176,
"volume": 604.4128133699176,
"volume_molar": 8.088575642802786,
"formula_full": "Ho8 Mg1 Ge8 O28",
"formula_reduced": "Ho8Mg(Ge2O7)4",
"formula_anonymous": "AB8C8D28",
"energy": -346.47558654,
"energy_per_atom": -7.699457478666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.23958654,
"band_gap": 1.1222,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.082000Z",
"spacegroup": 5
},
{
"id": "mp-778385",
"created_at": "2022-09-04T14:47:02.273221Z",
"structure_string": "B24 H24 Se8 O72\n1.0\n8.959577 0.000000 0.000000\n0.000000 11.927754 0.000000\n0.000000 0.000000 14.270753\nB H Se O\n24 24 8 72\ndirect\n0.967162 0.148815 0.581538 B\n0.032838 0.148815 0.081538 B\n0.536672 0.146444 0.073365 B\n0.463328 0.146444 0.573365 B\n0.914146 0.245109 0.948208 B\n0.085854 0.245109 0.448208 B\n0.414146 0.254891 0.948208 B\n0.585854 0.254891 0.448208 B\n0.036672 0.353556 0.073365 B\n0.963328 0.353556 0.573365 B\n0.532838 0.351185 0.081538 B\n0.467162 0.351185 0.581538 B\n0.467162 0.648815 0.918462 B\n0.532838 0.648815 0.418462 B\n0.036672 0.646444 0.426635 B\n0.963328 0.646444 0.926635 B\n0.414146 0.745109 0.551792 B\n0.585854 0.745109 0.051792 B\n0.085854 0.754891 0.051792 B\n0.914146 0.754891 0.551792 B\n0.463328 0.853556 0.926635 B\n0.536672 0.853556 0.426635 B\n0.032838 0.851185 0.418462 B\n0.967162 0.851185 0.918462 B\n0.062525 0.985809 0.088373 H\n0.937475 0.985809 0.588373 H\n0.561633 0.019144 0.421016 H\n0.438367 0.019144 0.921016 H\n0.294103 0.202436 0.702669 H\n0.705897 0.202436 0.202669 H\n0.205897 0.297564 0.202669 H\n0.794103 0.297564 0.702669 H\n0.061633 0.480856 0.421016 H\n0.938367 0.480856 0.921016 H\n0.562525 0.514191 0.088373 H\n0.437475 0.514191 0.588373 H\n0.437475 0.485809 0.911627 H\n0.562525 0.485809 0.411627 H\n0.061633 0.519144 0.078984 H\n0.938367 0.519144 0.578984 H\n0.794103 0.702436 0.797331 H\n0.205897 0.702436 0.297331 H\n0.294103 0.797564 0.797331 H\n0.705897 0.797564 0.297331 H\n0.438367 0.980856 0.578984 H\n0.561633 0.980856 0.078984 H\n0.062525 0.014191 0.411627 H\n0.937475 0.014191 0.911627 H\n0.340470 0.225925 0.323416 Se\n0.659530 0.225925 0.823416 Se\n0.159530 0.274075 0.823416 Se\n0.840470 0.274075 0.323416 Se\n0.159530 0.725925 0.676584 Se\n0.840470 0.725925 0.176584 Se\n0.340470 0.774075 0.176584 Se\n0.659530 0.774075 0.676584 Se\n0.413394 0.050773 0.612280 O\n0.586606 0.050773 0.112280 O\n0.086370 0.055352 0.122113 O\n0.913630 0.055352 0.622113 O\n0.327103 0.100282 0.284358 O\n0.672897 0.100282 0.784358 O\n0.942868 0.147177 0.002517 O\n0.057132 0.147177 0.502517 O\n0.541784 0.150250 0.489633 O\n0.458216 0.150250 0.989633 O\n0.789640 0.171240 0.243444 O\n0.210360 0.171240 0.743444 O\n0.017179 0.229261 0.348867 O\n0.982821 0.229261 0.848867 O\n0.252976 0.254124 0.428071 O\n0.747024 0.254124 0.928071 O\n0.427590 0.246230 0.620736 O\n0.572410 0.246230 0.120736 O\n0.072410 0.253770 0.120736 O\n0.927590 0.253770 0.620736 O\n0.752976 0.245876 0.428071 O\n0.247024 0.245876 0.928071 O\n0.482821 0.270739 0.848867 O\n0.517179 0.270739 0.348867 O\n0.289640 0.328760 0.243444 O\n0.710360 0.328760 0.743444 O\n0.041784 0.349750 0.489633 O\n0.958216 0.349750 0.989633 O\n0.557132 0.352823 0.502517 O\n0.442868 0.352823 0.002517 O\n0.827103 0.399718 0.284358 O\n0.172897 0.399718 0.784358 O\n0.586370 0.444648 0.122113 O\n0.413630 0.444648 0.622113 O\n0.086606 0.449227 0.112280 O\n0.913394 0.449227 0.612280 O\n0.086606 0.550773 0.387720 O\n0.913394 0.550773 0.887720 O\n0.586370 0.555352 0.377887 O\n0.413630 0.555352 0.877887 O\n0.827103 0.600282 0.215642 O\n0.172897 0.600282 0.715642 O\n0.442868 0.647177 0.497483 O\n0.557132 0.647177 0.997483 O\n0.041784 0.650250 0.010367 O\n0.958216 0.650250 0.510367 O\n0.289640 0.671240 0.256556 O\n0.710360 0.671240 0.756556 O\n0.482821 0.729261 0.651133 O\n0.517179 0.729261 0.151133 O\n0.247024 0.754124 0.571929 O\n0.752976 0.754124 0.071929 O\n0.927590 0.746230 0.879264 O\n0.072410 0.746230 0.379264 O\n0.427590 0.753770 0.879264 O\n0.572410 0.753770 0.379264 O\n0.252976 0.745876 0.071929 O\n0.747024 0.745876 0.571929 O\n0.017179 0.770739 0.151133 O\n0.982821 0.770739 0.651133 O\n0.210360 0.828760 0.756556 O\n0.789640 0.828760 0.256556 O\n0.458216 0.849750 0.510367 O\n0.541784 0.849750 0.010367 O\n0.057132 0.852823 0.997483 O\n0.942868 0.852823 0.497483 O\n0.327103 0.899718 0.215642 O\n0.672897 0.899718 0.715642 O\n0.086370 0.944648 0.377887 O\n0.913630 0.944648 0.877887 O\n0.413394 0.949227 0.887720 O\n0.586606 0.949227 0.387720 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"B",
"H",
"Se",
"O"
],
"chemical_system": "B-H-O-Se",
"density": 2.2509078608061976,
"density_atomic": 0.08392993764903936,
"volume": 1525.0815571345186,
"volume_molar": 7.175199849643791,
"formula_full": "B24 H24 Se8 O72",
"formula_reduced": "B3H3SeO9",
"formula_anonymous": "AB3C3D9",
"energy": -868.88550511,
"energy_per_atom": -6.788168008671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -819.42150511,
"band_gap": 3.2394,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.861000Z",
"spacegroup": 60
},
{
"id": "mp-1522279",
"created_at": "2022-09-04T14:46:56.453883Z",
"structure_string": "Ba2 Ca2 La2 Bi2 O12\n1.0\n6.084874 0.004638 0.025000\n0.011336 6.221848 -0.030327\n0.046123 -0.032226 8.743857\nBa Ca La Bi O\n2 2 2 2 12\ndirect\n0.992515 0.042276 0.250605 Ba\n0.007485 0.957724 0.749395 Ba\n0.511015 0.547001 0.252767 Ca\n0.488985 0.452999 0.747233 Ca\n0.500000 0.000000 0.000000 La\n-0.000000 0.500000 0.500000 La\n-0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.190223 0.217880 0.950952 O\n0.322001 0.709600 0.561705 O\n0.809777 0.782120 0.049048 O\n0.677999 0.290400 0.438295 O\n0.285921 0.684045 0.930862 O\n0.216531 0.196395 0.541143 O\n0.714079 0.315955 0.069138 O\n0.783469 0.803605 0.458857 O\n0.421384 0.931779 0.263666 O\n0.126321 0.483709 0.233535 O\n0.578616 0.068221 0.736334 O\n0.873679 0.516291 0.766465 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"La",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-La-O",
"density": 6.233261587562817,
"density_atomic": 0.06041903721474373,
"volume": 331.0214945815043,
"volume_molar": 9.967290174776982,
"formula_full": "Ba2 Ca2 La2 Bi2 O12",
"formula_reduced": "BaCaLaBiO6",
"formula_anonymous": "ABCDE6",
"energy": -140.17607251,
"energy_per_atom": -7.008803625500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.93207251,
"band_gap": 1.6524,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.294000Z",
"spacegroup": 2
},
{
"id": "mp-753995",
"created_at": "2022-09-04T14:47:26.698940Z",
"structure_string": "Y4 Tm4 O12\n1.0\n5.664251 0.000000 0.000000\n0.000000 5.922676 0.000000\n0.000000 0.000000 8.305271\nY Tm O\n4 4 12\ndirect\n0.015379 0.947000 0.750000 Y\n0.484621 0.447000 0.750000 Y\n0.515379 0.553000 0.250000 Y\n0.984621 0.053000 0.250000 Y\n0.000000 0.500000 0.000000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.000000 0.000000 Tm\n0.500000 0.000000 0.500000 Tm\n0.144907 0.422350 0.250000 O\n0.182790 0.186148 0.575148 O\n0.182790 0.186148 0.924852 O\n0.317210 0.686148 0.924852 O\n0.317210 0.686148 0.575148 O\n0.355093 0.922350 0.250000 O\n0.644907 0.077650 0.750000 O\n0.682790 0.313852 0.424852 O\n0.682790 0.313852 0.075148 O\n0.817210 0.813852 0.075148 O\n0.817210 0.813852 0.424852 O\n0.855093 0.577650 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Y",
"Tm",
"O"
],
"chemical_system": "O-Tm-Y",
"density": 7.290992135474123,
"density_atomic": 0.07178202775390433,
"volume": 278.62127367824564,
"volume_molar": 8.38948264410439,
"formula_full": "Y4 Tm4 O12",
"formula_reduced": "YTmO3",
"formula_anonymous": "ABC3",
"energy": -182.00834043,
"energy_per_atom": -9.1004170215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.76434043,
"band_gap": 4.582000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.756000Z",
"spacegroup": 62
},
{
"id": "mp-21867",
"created_at": "2022-09-04T14:48:10.300452Z",
"structure_string": "Na4 Fe4 Si8 O24\n1.0\n-0.027023 0.000000 5.363047\n-9.343462 -0.000006 -2.400807\n-0.000006 -8.907234 0.000000\nNa Fe Si O\n4 4 8 24\ndirect\n0.750000 0.500000 0.200707 Na\n0.250000 0.000000 0.700708 Na\n0.250000 0.500000 0.799293 Na\n0.750000 0.000000 0.299294 Na\n0.250003 0.000001 0.102058 Fe\n0.249996 0.500001 0.397930 Fe\n0.749998 0.500000 0.602063 Fe\n0.750001 0.000000 0.897926 Fe\n0.943955 0.709954 0.910960 Si\n0.443955 0.209954 0.410962 Si\n0.556045 0.290046 0.910960 Si\n0.056045 0.790046 0.410962 Si\n0.056045 0.290046 0.089039 Si\n0.556045 0.790045 0.589042 Si\n0.443954 0.709954 0.089039 Si\n0.943955 0.209954 0.589041 Si\n0.022323 0.885846 0.921987 O\n0.522320 0.385846 0.421984 O\n0.477678 0.114155 0.921987 O\n0.977679 0.614155 0.421984 O\n0.977680 0.114154 0.078018 O\n0.477678 0.614154 0.578015 O\n0.522321 0.885846 0.078018 O\n0.022322 0.385846 0.578014 O\n0.941565 0.640121 0.745898 O\n0.441565 0.140122 0.245900 O\n0.558435 0.359879 0.745898 O\n0.058436 0.859878 0.245899 O\n0.058434 0.359877 0.254101 O\n0.558435 0.859880 0.754104 O\n0.441564 0.640122 0.254101 O\n0.941565 0.140121 0.754104 O\n0.660561 0.649209 0.992159 O\n0.160558 0.149209 0.492156 O\n0.839440 0.350791 0.992159 O\n0.339441 0.850791 0.492157 O\n0.339442 0.350791 0.007845 O\n0.839440 0.850791 0.507843 O\n0.160558 0.649209 0.007845 O\n0.660560 0.149208 0.507843 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Na-O-Si",
"density": 3.4332145025839362,
"density_atomic": 0.08950262703342,
"volume": 446.9142563275168,
"volume_molar": 6.728451398137567,
"formula_full": "Na4 Fe4 Si8 O24",
"formula_reduced": "NaFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -310.57745426,
"energy_per_atom": -7.764436356500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.06545426,
"band_gap": 2.4223,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.610000Z",
"spacegroup": 15
}
]
}