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=nelements&page=12138",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12136",
"results": [
{
"id": "mp-705502",
"created_at": "2022-09-04T14:47:27.263977Z",
"structure_string": "Na1 Ca9 Ta1 Ti9 Si10 O50\n1.0\n-5.509158 0.000000 0.000000\n2.261397 7.167357 0.000000\n-0.827162 -3.322181 -24.188438\nNa Ca Ta Ti Si O\n1 9 1 9 10 50\ndirect\n0.216844 0.393995 0.815022 Na\n0.812466 0.984437 0.614230 Ca\n0.409654 0.581229 0.415590 Ca\n0.387239 0.215429 0.984925 Ca\n0.010436 0.181656 0.215729 Ca\n0.978036 0.802334 0.787723 Ca\n0.610234 0.781555 0.015947 Ca\n0.590416 0.419291 0.583800 Ca\n0.190062 0.018575 0.383974 Ca\n0.790668 0.618904 0.184114 Ca\n0.602223 0.105937 0.800695 Ta\n0.296338 0.791523 0.900831 Ti\n0.202895 0.703735 0.598737 Ti\n0.908966 0.406283 0.698430 Ti\n0.801773 0.301187 0.399504 Ti\n0.500587 0.001382 0.498902 Ti\n0.400328 0.900020 0.200122 Ti\n0.099919 0.600314 0.299681 Ti\n0.997644 0.496092 0.000664 Ti\n0.698937 0.199052 0.100499 Ti\n0.893465 0.073353 0.915782 Si\n0.498129 0.677893 0.712514 Si\n0.703162 0.526762 0.887714 Si\n0.097675 0.278428 0.513386 Si\n0.305916 0.123087 0.684672 Si\n0.696742 0.877454 0.313832 Si\n0.903223 0.722725 0.485455 Si\n0.296165 0.476843 0.114353 Si\n0.502879 0.322156 0.286154 Si\n0.102084 0.921143 0.086547 Si\n0.526803 0.650785 0.870201 O\n0.244716 0.674419 0.964410 O\n0.126353 0.247486 0.668155 O\n0.037507 0.290200 0.944470 O\n0.875397 0.063603 0.847583 O\n0.988679 0.611127 0.862032 O\n0.852153 0.280692 0.762908 O\n0.721915 0.844821 0.467872 O\n0.648768 0.891400 0.743813 O\n0.604618 0.993497 0.941014 O\n0.493712 0.681436 0.645028 O\n0.709741 0.523373 0.955106 O\n0.594468 0.205454 0.659705 O\n0.565280 0.308865 0.858501 O\n0.448018 0.877428 0.562686 O\n0.321314 0.444320 0.268688 O\n0.344347 0.921546 0.837041 O\n0.244832 0.494269 0.542264 O\n0.206890 0.603623 0.736294 O\n0.088677 0.275964 0.445584 O\n0.316881 0.117031 0.752146 O\n0.191377 0.805982 0.460036 O\n0.157201 0.908844 0.654722 O\n0.046345 0.477505 0.363733 O\n0.921346 0.044316 0.069221 O\n0.077041 0.954089 0.933356 O\n0.955482 0.521853 0.634636 O\n0.842983 0.093377 0.342954 O\n0.809089 0.195080 0.538657 O\n0.688156 0.875563 0.246070 O\n0.912610 0.724817 0.553184 O\n0.791100 0.405343 0.260749 O\n0.756883 0.506488 0.456584 O\n0.646066 0.077029 0.164263 O\n0.676795 0.553556 0.729492 O\n0.553116 0.122789 0.435856 O\n0.442341 0.693030 0.143378 O\n0.408448 0.794294 0.339217 O\n0.286605 0.474370 0.046605 O\n0.511675 0.324096 0.353918 O\n0.390714 0.004639 0.061373 O\n0.356405 0.106180 0.257096 O\n0.277949 0.155471 0.531073 O\n0.153022 0.722105 0.236376 O\n0.007930 0.393824 0.139821 O\n0.111080 0.923431 0.154387 O\n0.955810 0.705584 0.057473 O\n0.878122 0.755276 0.331406 O\n0.750756 0.322121 0.037212 O\n0.477374 0.354837 0.132118 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Ta",
"Ti",
"Si",
"O"
],
"chemical_system": "Ca-Na-O-Si-Ta-Ti",
"density": 3.609776769709418,
"density_atomic": 0.08376023711362657,
"volume": 955.1071338477045,
"volume_molar": 7.189737001138797,
"formula_full": "Na1 Ca9 Ta1 Ti9 Si10 O50",
"formula_reduced": "NaCa9TaTi9(SiO5)10",
"formula_anonymous": "ABC9D9E10F50",
"energy": -679.39068819,
"energy_per_atom": -8.492383602375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -645.04068819,
"band_gap": 2.9149,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0205836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.633000Z",
"spacegroup": 1
},
{
"id": "mp-1235142",
"created_at": "2022-09-04T14:47:23.840807Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.089313 4.379273 -0.000500\n-4.088616 -4.378625 0.000104\n-2.044273 2.188985 8.445207\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.396361 0.999033 0.195219 Sr\n0.908211 0.500880 0.195145 Sr\n0.052228 0.545583 0.803473 Sr\n0.644088 0.955081 0.803652 Sr\n0.355962 0.249750 0.786603 Li\n0.488056 0.495390 0.022919 Mn\n0.988486 0.004525 0.023309 Mn\n0.507539 0.249976 0.485141 Cu\n0.504893 0.749917 0.490192 Cu\n0.004495 0.250027 0.490721 Cu\n0.184987 0.006581 0.644582 S\n0.669282 0.493385 0.645078 S\n0.333981 0.490997 0.349191 S\n0.816606 0.008821 0.349186 S\n0.249525 0.249551 0.000566 O\n0.750315 0.750434 0.999381 O\n0.751298 0.250371 0.997006 O\n0.247852 0.749698 0.004349 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Sr",
"Li",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Li-Mn-O-S-Sr",
"density": 4.667991881842641,
"density_atomic": 0.05951632863330666,
"volume": 302.4380100947087,
"volume_molar": 10.118468155359094,
"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -107.0215794,
"energy_per_atom": -5.9456432999999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.9255794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0012391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.986000Z",
"spacegroup": 5
},
{
"id": "mp-554876",
"created_at": "2022-09-04T14:47:27.660534Z",
"structure_string": "As4 C4 S8 N8 O4 F20\n1.0\n10.813449 0.000000 0.000000\n0.000000 8.231836 0.000000\n0.000000 4.771187 8.775299\nAs C S N O F\n4 4 8 8 4 20\ndirect\n0.123787 0.323061 0.882541 As\n0.376213 0.323061 0.382541 As\n0.623787 0.676939 0.617459 As\n0.876213 0.676939 0.117459 As\n0.674933 0.994576 0.324605 C\n0.325067 0.005424 0.675395 C\n0.174933 0.005424 0.175395 C\n0.825067 0.994576 0.824605 C\n0.434089 0.071430 0.775684 S\n0.821274 0.254896 0.564256 S\n0.678726 0.254896 0.064256 S\n0.934089 0.928570 0.724316 S\n0.065911 0.071430 0.275684 S\n0.321274 0.745104 0.935744 S\n0.565911 0.928570 0.224316 S\n0.178726 0.745104 0.435744 S\n0.419858 0.887651 0.937919 N\n0.080142 0.887651 0.437919 N\n0.772090 0.157403 0.735892 N\n0.919858 0.112349 0.562081 N\n0.727910 0.157403 0.235892 N\n0.580142 0.112349 0.062081 N\n0.272090 0.842597 0.764108 N\n0.227910 0.842597 0.264108 N\n0.296060 0.099186 0.533224 O\n0.703940 0.900814 0.466776 O\n0.796060 0.900814 0.966776 O\n0.203940 0.099186 0.033224 O\n0.369344 0.411524 0.512984 F\n0.554458 0.475761 0.759458 F\n0.773326 0.593792 0.682016 F\n0.273326 0.406208 0.817984 F\n0.120421 0.215386 0.766092 F\n0.379579 0.215386 0.266092 F\n0.620421 0.784614 0.733908 F\n0.945542 0.475761 0.259458 F\n0.226674 0.406208 0.317984 F\n0.521763 0.222386 0.460285 F\n0.726674 0.593792 0.182016 F\n0.869344 0.588476 0.987016 F\n0.445542 0.524239 0.240542 F\n0.478237 0.777614 0.539715 F\n0.978237 0.222386 0.960285 F\n0.130656 0.411524 0.012984 F\n0.054458 0.524239 0.740542 F\n0.879579 0.784614 0.233908 F\n0.021763 0.777614 0.039715 F\n0.630656 0.588476 0.487016 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"As",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "As-C-F-N-O-S",
"density": 2.4665204290328573,
"density_atomic": 0.06144950211943883,
"volume": 781.129192986834,
"volume_molar": 9.800145733149833,
"formula_full": "As4 C4 S8 N8 O4 F20",
"formula_reduced": "AsCS2N2OF5",
"formula_anonymous": "ABCD2E2F5",
"energy": -279.54033514,
"energy_per_atom": -5.823756982083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.66433514,
"band_gap": 2.7431,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007857,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.436000Z",
"spacegroup": 14
},
{
"id": "mp-773122",
"created_at": "2022-09-04T14:47:27.648583Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.806475 0.000000 0.000000\n-0.060446 8.823446 0.000000\n-0.010827 -0.332774 10.217302\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.244992 0.915525 0.880236 Na\n0.001401 0.737385 0.626433 Na\n0.497135 0.737467 0.624654 Na\n0.002716 0.738236 0.126864 Na\n0.499647 0.738503 0.126865 Na\n0.500651 0.257167 0.870947 Na\n0.502475 0.261965 0.377984 Na\n0.998585 0.262406 0.374947 Na\n0.248912 0.910814 0.376381 Li\n0.969390 0.281318 0.883956 Li\n0.762516 0.098603 0.623259 Li\n0.755088 0.099870 0.124798 Li\n0.747359 0.641000 0.883887 Fe\n0.751837 0.649830 0.391311 Fe\n0.246718 0.349288 0.615218 Fe\n0.247437 0.347494 0.107786 Fe\n0.241840 0.583749 0.852877 P\n0.251475 0.591981 0.356670 P\n0.753654 0.400353 0.646361 P\n0.749251 0.409372 0.141485 P\n0.758875 0.956244 0.866350 C\n0.750871 0.951164 0.359572 C\n0.250026 0.048186 0.629526 C\n0.250568 0.057003 0.145901 C\n0.251128 0.906853 0.655097 O\n0.252465 0.913889 0.168714 O\n0.752257 0.928226 0.990154 O\n0.752516 0.919079 0.483121 O\n0.745838 0.842746 0.779969 O\n0.752394 0.839758 0.271603 O\n0.063492 0.684499 0.892824 O\n0.429538 0.672440 0.898489 O\n0.069971 0.690923 0.394786 O\n0.434153 0.691986 0.393967 O\n0.246831 0.563255 0.700314 O\n0.748948 0.558532 0.584125 O\n0.250953 0.559282 0.204959 O\n0.751400 0.564225 0.074739 O\n0.227018 0.423344 0.910663 O\n0.768408 0.424720 0.799038 O\n0.252332 0.438682 0.426072 O\n0.757048 0.439141 0.292787 O\n0.568445 0.302792 0.612384 O\n0.930107 0.302353 0.598966 O\n0.563339 0.312978 0.105401 O\n0.926094 0.307800 0.096125 O\n0.248398 0.150197 0.725830 O\n0.243812 0.156024 0.242647 O\n0.249955 0.092876 0.509530 O\n0.254504 0.107343 0.027567 O\n0.777237 0.092526 0.824819 O\n0.748004 0.088608 0.321040 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.854946183125165,
"density_atomic": 0.08474354499815118,
"volume": 613.6160577320015,
"volume_molar": 7.106312062035385,
"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
"formula_reduced": "Na2LiFePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -362.65266787,
"energy_per_atom": -6.97408976673077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.39266787,
"band_gap": 3.2019,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9918419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.718000Z",
"spacegroup": 1
},
{
"id": "mp-1235141",
"created_at": "2022-09-04T14:47:27.645419Z",
"structure_string": "Rb1 Li1 Cu2 H3 S2 O10\n1.0\n-4.323754 -3.087416 2.398490\n4.504676 -3.455040 -2.586752\n3.823050 -3.208329 5.774824\nRb Li Cu H S O\n1 1 2 3 2 10\ndirect\n0.492486 0.002518 0.504926 Rb\n0.255701 0.223588 0.997206 Li\n0.989725 0.508091 0.000307 Cu\n0.521496 0.898522 0.046492 Cu\n0.739077 0.559227 0.756949 H\n0.237258 0.446661 0.229552 H\n0.585509 0.558270 0.955728 H\n0.065961 0.221963 0.708965 S\n0.923884 0.776750 0.291252 S\n0.766727 0.074119 0.778793 O\n0.154982 0.445080 0.774440 O\n0.226759 0.925752 0.213808 O\n0.823629 0.548979 0.237547 O\n0.681762 0.479642 0.899731 O\n0.294899 0.529012 0.087760 O\n0.175158 0.059277 0.802575 O\n0.834756 0.959629 0.193568 O\n0.163588 0.317034 0.498983 O\n0.832434 0.697280 0.500418 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Li-O-Rb-S",
"density": 3.2244520658349654,
"density_atomic": 0.08260273594929883,
"volume": 230.01659426465136,
"volume_molar": 7.290485830513364,
"formula_full": "Rb1 Li1 Cu2 H3 S2 O10",
"formula_reduced": "RbLiCu2H3(SO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -110.0745545,
"energy_per_atom": -5.793397605263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.2045545,
"band_gap": 0.0469000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9993041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.398000Z",
"spacegroup": 1
},
{
"id": "mp-667200",
"created_at": "2022-09-04T14:47:26.054864Z",
"structure_string": "Na4 Ca8 Ti4 Si8 O32 F4\n1.0\n-5.803613 0.000000 0.000000\n-0.006480 -7.631872 0.000000\n0.109371 3.808756 19.067321\nNa Ca Ti Si O F\n4 8 4 8 32 4\ndirect\n0.737020 0.995795 0.508126 Na\n0.020644 0.004913 0.003515 Na\n0.020268 0.498670 0.003379 Na\n0.733213 0.519565 0.508979 Na\n0.909199 0.334462 0.669359 Ca\n0.538206 0.659313 0.326091 Ca\n0.217433 0.663144 0.823600 Ca\n0.530193 0.160354 0.322871 Ca\n0.808167 0.835434 0.177057 Ca\n0.225102 0.157391 0.822288 Ca\n0.820881 0.339799 0.176855 Ca\n0.942971 0.836000 0.673786 Ca\n0.257892 0.262531 0.516550 Ti\n0.463640 0.262191 0.025614 Ti\n0.595569 0.735550 0.971780 Ti\n0.181245 0.733747 0.474327 Ti\n0.713198 0.943324 0.847585 Si\n0.422149 0.100122 0.647846 Si\n0.311275 0.057935 0.153199 Si\n0.312909 0.594737 0.151843 Si\n0.043506 0.936321 0.347115 Si\n0.044001 0.402853 0.349547 Si\n0.425497 0.549466 0.648954 Si\n0.713615 0.404915 0.844367 Si\n0.296488 0.722792 0.950176 O\n0.290048 0.904118 0.311394 O\n0.335703 0.481532 0.072645 O\n0.322654 0.221060 0.942175 O\n0.328030 0.096407 0.074531 O\n0.763927 0.273695 0.047181 O\n0.685825 0.608191 0.665910 O\n0.938213 0.400566 0.795808 O\n0.481306 0.725284 0.453501 O\n0.388326 0.480386 0.565331 O\n0.390184 0.092337 0.564551 O\n0.680103 0.054298 0.666142 O\n0.948646 0.896814 0.804867 O\n0.031348 0.514571 0.429595 O\n0.196602 0.085019 0.693155 O\n0.732806 0.911453 0.927158 O\n0.544241 0.100132 0.197978 O\n0.751457 0.527802 0.921214 O\n0.465042 0.908304 0.812719 O\n0.289441 0.403557 0.313619 O\n0.056378 0.090528 0.183303 O\n0.959604 0.273452 0.545336 O\n0.201947 0.611403 0.694858 O\n0.055418 0.589303 0.179316 O\n0.403559 0.217949 0.435459 O\n0.028450 0.898896 0.426207 O\n0.808051 0.409639 0.306137 O\n0.057608 0.781705 0.558555 O\n0.541519 0.596542 0.198463 O\n0.458581 0.404038 0.814112 O\n0.806514 0.889015 0.304186 O\n0.729042 0.774515 0.056080 O\n0.314934 0.816977 0.132201 F\n0.998264 0.178195 0.366454 F\n0.748043 0.186507 0.866571 F\n0.456908 0.337490 0.674481 F\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Ti",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Ti",
"density": 2.7855483416246014,
"density_atomic": 0.07104475970070159,
"volume": 844.5380103017997,
"volume_molar": 8.47654462534628,
"formula_full": "Na4 Ca8 Ti4 Si8 O32 F4",
"formula_reduced": "NaCa2TiSi2O8F",
"formula_anonymous": "ABCD2E2F8",
"energy": -454.44892231,
"energy_per_atom": -7.5741487051666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -430.61692231,
"band_gap": 3.6176,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.91e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.485000Z",
"spacegroup": 1
},
{
"id": "mp-1199663",
"created_at": "2022-09-04T14:47:23.437162Z",
"structure_string": "Cr8 Co4 H80 N24 Cl4 O32\n1.0\n9.508567 0.000000 0.000000\n0.000000 10.209025 0.000000\n0.000000 6.198049 15.038582\nCr Co H N Cl O\n8 4 80 24 4 32\ndirect\n0.929194 0.916478 0.244091 Cr\n0.429194 0.083522 0.255909 Cr\n0.070806 0.083522 0.755909 Cr\n0.570806 0.916478 0.744091 Cr\n0.746474 0.761668 0.417448 Cr\n0.246474 0.238332 0.082552 Cr\n0.253526 0.238332 0.582552 Cr\n0.753526 0.761668 0.917448 Cr\n0.251463 0.711093 0.060415 Co\n0.751463 0.288907 0.439585 Co\n0.748537 0.288907 0.939585 Co\n0.248537 0.711093 0.560415 Co\n0.501215 0.600603 0.114808 H\n0.001215 0.399397 0.385192 H\n0.498785 0.399397 0.885192 H\n0.998785 0.600603 0.614808 H\n0.401957 0.488205 0.090373 H\n0.901957 0.511795 0.409627 H\n0.598043 0.511795 0.909627 H\n0.098043 0.488205 0.590373 H\n0.375449 0.512289 0.184817 H\n0.875449 0.487711 0.315183 H\n0.624551 0.487711 0.815183 H\n0.124551 0.512289 0.684817 H\n0.258199 0.547741 0.972643 H\n0.758199 0.452259 0.527357 H\n0.741801 0.452259 0.027357 H\n0.241801 0.547741 0.472643 H\n0.315423 0.706788 0.907821 H\n0.815423 0.293212 0.592179 H\n0.684577 0.293212 0.092179 H\n0.184577 0.706788 0.407821 H\n0.145586 0.678731 0.925350 H\n0.645586 0.321269 0.574650 H\n0.854414 0.321269 0.074650 H\n0.354414 0.678731 0.425350 H\n0.140320 0.517473 0.188801 H\n0.640320 0.482527 0.311199 H\n0.859680 0.482527 0.811199 H\n0.359680 0.517473 0.688801 H\n0.098846 0.490751 0.096879 H\n0.598846 0.509249 0.403121 H\n0.901154 0.509249 0.903121 H\n0.401154 0.490751 0.596879 H\n0.008722 0.606774 0.124500 H\n0.508722 0.393226 0.375500 H\n0.991278 0.393226 0.875500 H\n0.491278 0.606774 0.624500 H\n0.353781 0.814547 0.168687 H\n0.853781 0.185453 0.331313 H\n0.646219 0.185453 0.831313 H\n0.146219 0.814547 0.668687 H\n0.251531 0.678133 0.222881 H\n0.751531 0.321867 0.277119 H\n0.748469 0.321867 0.777119 H\n0.248469 0.678133 0.722881 H\n0.179969 0.834611 0.164537 H\n0.679969 0.165389 0.335463 H\n0.820031 0.165389 0.835463 H\n0.320031 0.834611 0.664537 H\n0.033898 0.855124 0.057594 H\n0.533898 0.144876 0.442406 H\n0.966102 0.144876 0.942406 H\n0.466102 0.855124 0.557594 H\n0.037960 0.827151 0.963427 H\n0.537960 0.172849 0.536573 H\n0.962040 0.172849 0.036573 H\n0.462040 0.827151 0.463427 H\n0.134518 0.954054 0.974384 H\n0.634518 0.045946 0.525616 H\n0.865482 0.045946 0.025616 H\n0.365482 0.954054 0.474384 H\n0.450012 0.825899 0.954769 H\n0.950012 0.174101 0.545231 H\n0.549988 0.174101 0.045231 H\n0.049988 0.825899 0.454769 H\n0.470035 0.851836 0.049235 H\n0.970035 0.148164 0.450765 H\n0.529965 0.148164 0.950765 H\n0.029965 0.851836 0.549235 H\n0.360732 0.952731 0.970444 H\n0.860732 0.047269 0.529556 H\n0.639268 0.047269 0.029556 H\n0.139268 0.952731 0.470444 H\n0.657438 0.757207 0.156606 H\n0.157438 0.242793 0.343394 H\n0.342562 0.242793 0.843394 H\n0.842562 0.757207 0.656606 H\n0.594796 0.859462 0.198363 H\n0.094796 0.140538 0.301637 H\n0.405204 0.140538 0.801637 H\n0.905204 0.859462 0.698363 H\n0.399407 0.563897 0.118090 N\n0.899407 0.436103 0.381910 N\n0.600593 0.436103 0.881910 N\n0.100593 0.563897 0.618090 N\n0.242062 0.654540 0.955815 N\n0.742062 0.345460 0.544185 N\n0.757938 0.345460 0.044185 N\n0.257938 0.654540 0.455815 N\n0.108177 0.567646 0.123264 N\n0.608177 0.432354 0.376736 N\n0.891823 0.432354 0.876736 N\n0.391823 0.567646 0.623264 N\n0.260065 0.766940 0.164774 N\n0.760065 0.233060 0.335226 N\n0.739935 0.233060 0.835226 N\n0.239935 0.766940 0.664774 N\n0.099292 0.852123 0.007522 N\n0.599292 0.147877 0.492478 N\n0.900708 0.147877 0.992478 N\n0.400708 0.852123 0.507522 N\n0.397712 0.851228 0.001959 N\n0.897712 0.148772 0.498041 N\n0.602288 0.148772 0.998041 N\n0.102288 0.851228 0.501959 N\n0.257654 0.444675 0.318126 Cl\n0.757654 0.555325 0.181874 Cl\n0.742346 0.555325 0.681874 Cl\n0.242346 0.444675 0.818126 Cl\n0.772029 0.827330 0.299799 O\n0.272029 0.172670 0.200201 O\n0.227971 0.172670 0.700201 O\n0.727971 0.827330 0.799799 O\n0.956122 0.874128 0.157497 O\n0.456122 0.125872 0.342503 O\n0.043878 0.125872 0.842503 O\n0.543878 0.874128 0.657497 O\n0.060450 0.862588 0.313845 O\n0.560450 0.137412 0.186155 O\n0.939550 0.137412 0.686155 O\n0.439550 0.862588 0.813845 O\n0.909324 0.086939 0.212630 O\n0.409324 0.913061 0.287370 O\n0.090676 0.913061 0.787370 O\n0.590676 0.086939 0.712630 O\n0.876234 0.651851 0.464021 O\n0.376234 0.348149 0.035979 O\n0.123766 0.348149 0.535979 O\n0.623766 0.651851 0.964021 O\n0.596267 0.675420 0.439127 O\n0.096267 0.324580 0.060873 O\n0.403733 0.324580 0.560873 O\n0.903733 0.675420 0.939127 O\n0.745340 0.893031 0.450910 O\n0.245340 0.106969 0.049090 O\n0.254660 0.106969 0.549090 O\n0.754660 0.893031 0.950910 O\n0.590634 0.836879 0.144942 O\n0.090634 0.163121 0.355058 O\n0.409366 0.163121 0.855058 O\n0.909366 0.836879 0.644942 O\n",
"nsites": 152,
"nelements": 6,
"elements": [
"Cr",
"Co",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Co-Cr-H-N-O",
"density": 1.9590668089151537,
"density_atomic": 0.10412076766128353,
"volume": 1459.8432513912398,
"volume_molar": 5.783803649614549,
"formula_full": "Cr8 Co4 H80 N24 Cl4 O32",
"formula_reduced": "Cr2CoH20N6ClO8",
"formula_anonymous": "ABC2D6E8F20",
"energy": -876.9428966500001,
"energy_per_atom": -5.769361162171053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -821.2948966499999,
"band_gap": 2.621,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031395,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.089000Z",
"spacegroup": 14
},
{
"id": "mp-1234362",
"created_at": "2022-09-04T14:47:22.686651Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.132699 -0.086343 -2.571947\n-0.754543 7.622217 -1.532391\n0.109850 0.007324 10.885962\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.750148 0.104442 0.779513 K\n0.223751 0.968052 0.185806 K\n0.410290 0.515503 0.283088 Mg\n0.710621 0.296639 0.338747 Fe\n0.336320 0.683782 0.677472 Fe\n0.498899 0.499384 0.992282 Fe\n0.011965 0.994766 0.508982 Fe\n0.650653 0.727913 0.517758 P\n0.321805 0.288996 0.482863 P\n0.307059 0.086640 0.818120 P\n0.700377 0.888500 0.203818 P\n0.061605 0.595624 0.843452 P\n0.940860 0.410616 0.148166 P\n0.675476 0.555370 0.434195 O\n0.260581 0.449335 0.553850 O\n0.797460 0.880495 0.554052 O\n0.202455 0.115248 0.454037 O\n0.602624 0.051081 0.233248 O\n0.410197 0.927844 0.788543 O\n0.443920 0.250612 0.876411 O\n0.559856 0.724229 0.146890 O\n0.880593 0.873014 0.315742 O\n0.126699 0.099603 0.705575 O\n0.919709 0.366561 0.269005 O\n0.106955 0.650736 0.732444 O\n0.800544 0.475428 0.042284 O\n0.204947 0.543066 0.956870 O\n0.360367 0.312408 0.356917 O\n0.570981 0.718676 0.625995 O\n0.863990 0.195444 0.495156 F\n0.167410 0.793503 0.532892 F\n0.505516 0.380553 0.162609 F\n0.490888 0.597699 0.826064 F\n0.777083 0.915566 0.087007 F\n0.229993 0.053380 0.933971 F\n0.890096 0.449246 0.779532 F\n0.131070 0.551684 0.202765 F\n0.522166 0.259955 0.582504 F\n0.459612 0.772073 0.394787 F\n0.028753 0.253833 0.079778 F\n0.960707 0.747503 0.903066 F\n",
"nsites": 41,
"nelements": 6,
"elements": [
"K",
"Mg",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-K-Mg-O-P",
"density": 2.7863483785405423,
"density_atomic": 0.0690945304028363,
"volume": 593.3899508537216,
"volume_molar": 8.715799535635595,
"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
"formula_reduced": "K2MgFe4P6(O4F3)4",
"formula_anonymous": "AB2C4D6E12F16",
"energy": -282.16816377,
"energy_per_atom": -6.882150335853658,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.60816377,
"band_gap": 1.5774000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.514000Z",
"spacegroup": 1
},
{
"id": "mp-1221113",
"created_at": "2022-09-04T14:47:23.550480Z",
"structure_string": "Na2 Lu2 P4 H4 C2 O14\n1.0\n6.687110 0.000000 0.000000\n-1.737828 6.664766 0.000000\n-1.396625 -2.430784 8.258428\nNa Lu P H C O\n2 2 4 4 2 14\ndirect\n0.461007 0.692784 0.553671 Na\n0.538993 0.307216 0.446329 Na\n0.822108 0.632715 0.264892 Lu\n0.177892 0.367285 0.735108 Lu\n0.974840 0.192243 0.309311 P\n0.025160 0.807757 0.690689 P\n0.259993 0.504405 0.166375 P\n0.740007 0.495595 0.833625 P\n0.206566 0.137233 0.126910 H\n0.793434 0.862767 0.873090 H\n0.976551 0.191908 0.038006 H\n0.023449 0.808092 0.961994 H\n0.104038 0.238123 0.147682 C\n0.895962 0.761877 0.852318 C\n0.153016 0.656809 0.254370 O\n0.846984 0.343191 0.745630 O\n0.150529 0.274575 0.468101 O\n0.849471 0.725425 0.531899 O\n0.868180 0.955792 0.268305 O\n0.131820 0.044208 0.731695 O\n0.812855 0.317355 0.311777 O\n0.187145 0.682645 0.688223 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.268089 0.516101 0.994955 O\n0.731911 0.483899 0.005045 O\n0.481688 0.540544 0.275569 O\n0.518312 0.459456 0.724431 O\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Na",
"Lu",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Lu-Na-O-P",
"density": 3.482275513538197,
"density_atomic": 0.07607417852542347,
"volume": 368.06181207257583,
"volume_molar": 7.916143002434711,
"formula_full": "Na2 Lu2 P4 H4 C2 O14",
"formula_reduced": "NaLuP2H2CO7",
"formula_anonymous": "ABCD2E2F7",
"energy": -192.40807719,
"energy_per_atom": -6.8717170425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.79007719,
"band_gap": 0.1746,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.001000Z",
"spacegroup": 2
},
{
"id": "mp-1202744",
"created_at": "2022-09-04T14:47:25.684647Z",
"structure_string": "H36 C12 S8 N8 Cl4 O16\n1.0\n7.062734 0.000000 0.000000\n0.964895 12.883073 0.000000\n2.792577 6.235794 11.887179\nH C S N Cl O\n36 12 8 8 4 16\ndirect\n0.986841 0.428287 0.673380 H\n0.013159 0.571713 0.326620 H\n0.916142 0.330349 0.626529 H\n0.083858 0.669651 0.373471 H\n0.738731 0.382527 0.707028 H\n0.261269 0.617473 0.292972 H\n0.147433 0.140671 0.868112 H\n0.852567 0.859329 0.131888 H\n0.166365 0.200858 0.717178 H\n0.833635 0.799142 0.282822 H\n0.220988 0.290494 0.775686 H\n0.779012 0.709506 0.224314 H\n0.720178 0.308803 0.903236 H\n0.279822 0.691197 0.096764 H\n0.900054 0.208454 0.972931 H\n0.099946 0.791546 0.027069 H\n0.964636 0.358679 0.875057 H\n0.035364 0.641321 0.124943 H\n0.692904 0.759690 0.704997 H\n0.307096 0.240310 0.295003 H\n0.922502 0.835728 0.638824 H\n0.077498 0.164272 0.361176 H\n0.864562 0.747573 0.789767 H\n0.135438 0.252427 0.210233 H\n0.505315 0.949346 0.833674 H\n0.494685 0.050654 0.166326 H\n0.469677 0.813310 0.834529 H\n0.530323 0.186690 0.165471 H\n0.651747 0.824477 0.903095 H\n0.348253 0.175523 0.096905 H\n0.578012 0.064837 0.632120 H\n0.421988 0.935163 0.367880 H\n0.733901 0.006584 0.548956 H\n0.266099 0.993416 0.451044 H\n0.505064 0.935440 0.630521 H\n0.494936 0.064560 0.369479 H\n0.888531 0.356180 0.693519 C\n0.111469 0.643820 0.306481 C\n0.129665 0.217985 0.789722 C\n0.870335 0.782015 0.210278 C\n0.872030 0.284045 0.895838 C\n0.127970 0.715955 0.104162 C\n0.807854 0.805329 0.713876 C\n0.192146 0.194671 0.286124 C\n0.577242 0.871857 0.832216 C\n0.422758 0.128143 0.167784 C\n0.628158 0.985306 0.626457 C\n0.371842 0.014694 0.373543 C\n0.756663 0.125874 0.838623 S\n0.243337 0.874126 0.161377 S\n0.931036 0.995080 0.726287 S\n0.068964 0.004920 0.273713 S\n0.690161 0.351648 0.380410 S\n0.309839 0.648352 0.619590 S\n0.625395 0.498325 0.162312 S\n0.374605 0.501675 0.837688 S\n0.823084 0.104367 0.731970 N\n0.176916 0.895633 0.268030 N\n0.720311 0.909467 0.724873 N\n0.279689 0.090533 0.275127 N\n0.924400 0.254525 0.800398 N\n0.075600 0.745475 0.199602 N\n0.724809 0.472364 0.266260 N\n0.275191 0.527636 0.733740 N\n0.415742 0.367349 0.469698 Cl\n0.584258 0.632651 0.530302 Cl\n0.778799 0.394877 0.091837 Cl\n0.221201 0.605123 0.908163 Cl\n0.802798 0.038177 0.943751 O\n0.197202 0.961823 0.056249 O\n0.571502 0.180095 0.834373 O\n0.428498 0.819905 0.165627 O\n0.002853 0.910592 0.824294 O\n0.997147 0.089408 0.175706 O\n0.043953 0.030898 0.615514 O\n0.956047 0.969102 0.384486 O\n0.824301 0.351360 0.446743 O\n0.175699 0.648640 0.553257 O\n0.668428 0.248380 0.367743 O\n0.331572 0.751620 0.632257 O\n0.425883 0.459764 0.191688 O\n0.574117 0.540236 0.808312 O\n0.679239 0.617185 0.078151 O\n0.320761 0.382815 0.921849 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-S",
"density": 1.4535559383490233,
"density_atomic": 0.07766192764819008,
"volume": 1081.6110614781737,
"volume_molar": 7.7543024521363995,
"formula_full": "H36 C12 S8 N8 Cl4 O16",
"formula_reduced": "H9C3S2N2ClO4",
"formula_anonymous": "AB2C2D3E4F9",
"energy": -467.97528895,
"energy_per_atom": -5.5711343922619045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.63928895,
"band_gap": 4.0958,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2388759,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.697000Z",
"spacegroup": 2
},
{
"id": "mp-1223547",
"created_at": "2022-09-04T14:47:27.489829Z",
"structure_string": "K1 Mg3 Ga1 Si3 H2 O12\n1.0\n-5.359960 0.000000 0.000000\n2.675300 4.652541 0.000000\n-0.876202 -1.565783 -10.432463\nK Mg Ga Si H O\n1 3 1 3 2 12\ndirect\n0.999589 0.006364 0.019295 K\n0.334603 0.162926 0.495569 Mg\n0.665305 0.829420 0.496068 Mg\n0.000969 0.502955 0.495758 Mg\n0.665847 0.409124 0.231650 Ga\n0.333863 0.741132 0.225222 Si\n0.331483 0.589411 0.765768 Si\n0.664900 0.252768 0.765645 Si\n0.999938 0.108145 0.311792 H\n0.008696 0.903440 0.695731 H\n0.999127 0.135674 0.405014 O\n0.006712 0.871898 0.602900 O\n0.022526 0.470317 0.168596 O\n0.998136 0.465727 0.823985 O\n0.664111 0.466370 0.406614 O\n0.334518 0.794721 0.385485 O\n0.330467 0.542055 0.611074 O\n0.663785 0.196384 0.610991 O\n0.585166 0.662386 0.167514 O\n0.392443 0.032069 0.167744 O\n0.473822 0.415532 0.822136 O\n0.523992 0.941181 0.825450 O\n",
"nsites": 22,
"nelements": 6,
"elements": [
"K",
"Mg",
"Ga",
"Si",
"H",
"O"
],
"chemical_system": "Ga-H-K-Mg-O-Si",
"density": 2.936092378249818,
"density_atomic": 0.08456371814944305,
"volume": 260.1588539557954,
"volume_molar": 7.121423811282195,
"formula_full": "K1 Mg3 Ga1 Si3 H2 O12",
"formula_reduced": "KMg3GaSi3(HO6)2",
"formula_anonymous": "ABC2D3E3F12",
"energy": -153.52140184,
"energy_per_atom": -6.9782455381818185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.27740184,
"band_gap": 4.0953,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.459000Z",
"spacegroup": 1
},
{
"id": "mp-722188",
"created_at": "2022-09-04T14:47:23.264677Z",
"structure_string": "Na2 Ca8 Si16 H32 O56 F2\n1.0\n8.952939 0.000000 0.000000\n0.000000 8.969073 0.000000\n0.000000 0.000000 16.009386\nNa Ca Si H O F\n2 8 16 32 56 2\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.614629 0.254189 0.500000 Ca\n0.385371 0.745811 0.500000 Ca\n0.114629 0.245811 0.000000 Ca\n0.885371 0.754189 0.000000 Ca\n0.248289 0.382207 0.500000 Ca\n0.751711 0.617793 0.500000 Ca\n0.748289 0.117793 0.000000 Ca\n0.251711 0.882207 0.000000 Ca\n0.730925 0.416476 0.688717 Si\n0.269075 0.583524 0.688717 Si\n0.230925 0.083524 0.811283 Si\n0.769075 0.916476 0.811283 Si\n0.269075 0.583524 0.311283 Si\n0.730925 0.416476 0.311283 Si\n0.769075 0.916476 0.188717 Si\n0.230925 0.083524 0.188717 Si\n0.915627 0.229116 0.811405 Si\n0.084373 0.770884 0.811405 Si\n0.415627 0.270884 0.688595 Si\n0.584373 0.729116 0.688595 Si\n0.084373 0.770884 0.188595 Si\n0.915627 0.229116 0.188595 Si\n0.584373 0.729116 0.311405 Si\n0.415627 0.270884 0.311405 Si\n0.944881 0.313168 0.587827 H\n0.055119 0.686832 0.587827 H\n0.444881 0.186832 0.912173 H\n0.555119 0.813168 0.912173 H\n0.055119 0.686832 0.412173 H\n0.944881 0.313168 0.412173 H\n0.555119 0.813168 0.087827 H\n0.444881 0.186832 0.087827 H\n0.674513 0.946579 0.586672 H\n0.325487 0.053421 0.586672 H\n0.174513 0.553421 0.913328 H\n0.825487 0.446579 0.913328 H\n0.325487 0.053421 0.413328 H\n0.674513 0.946579 0.413328 H\n0.825487 0.446579 0.086672 H\n0.174513 0.553421 0.086672 H\n0.729626 0.072079 0.646958 H\n0.270374 0.927921 0.646958 H\n0.229626 0.427921 0.853042 H\n0.770374 0.572079 0.853042 H\n0.270374 0.927921 0.353042 H\n0.729626 0.072079 0.353042 H\n0.770374 0.572079 0.146958 H\n0.229626 0.427921 0.146958 H\n0.069179 0.247629 0.646092 H\n0.930821 0.752371 0.646092 H\n0.569179 0.252371 0.853908 H\n0.430821 0.747629 0.853908 H\n0.930821 0.752371 0.353908 H\n0.069179 0.247629 0.353908 H\n0.430821 0.747629 0.146092 H\n0.569179 0.252371 0.146092 H\n0.868443 0.367689 0.750321 O\n0.131557 0.632311 0.750321 O\n0.368443 0.132311 0.749679 O\n0.631557 0.867689 0.749679 O\n0.131557 0.632311 0.249679 O\n0.868443 0.367689 0.249679 O\n0.631557 0.867689 0.250321 O\n0.368443 0.132311 0.250321 O\n0.588465 0.309930 0.715570 O\n0.411535 0.690070 0.715570 O\n0.088465 0.190070 0.784430 O\n0.911535 0.809930 0.784430 O\n0.411535 0.690070 0.284430 O\n0.588465 0.309930 0.284430 O\n0.911535 0.809930 0.215570 O\n0.088465 0.190070 0.215570 O\n0.809208 0.087919 0.783054 O\n0.190792 0.912081 0.783054 O\n0.309208 0.412081 0.716946 O\n0.690792 0.587919 0.716946 O\n0.190792 0.912081 0.216946 O\n0.809208 0.087919 0.216946 O\n0.690792 0.587919 0.283054 O\n0.309208 0.412081 0.283054 O\n0.773084 0.401892 0.591205 O\n0.226916 0.598108 0.591205 O\n0.273084 0.098108 0.908795 O\n0.726916 0.901892 0.908795 O\n0.226916 0.598108 0.408795 O\n0.773084 0.401892 0.408795 O\n0.726916 0.901892 0.091205 O\n0.273084 0.098108 0.091205 O\n0.898886 0.269066 0.909029 O\n0.101114 0.730934 0.909029 O\n0.398886 0.230934 0.590971 O\n0.601114 0.769066 0.590971 O\n0.101114 0.730934 0.090971 O\n0.898886 0.269066 0.090971 O\n0.601114 0.769066 0.409029 O\n0.398886 0.230934 0.409029 O\n0.721577 0.048718 0.587418 O\n0.278423 0.951282 0.587418 O\n0.221577 0.451282 0.912582 O\n0.778423 0.548718 0.912582 O\n0.278423 0.951282 0.412582 O\n0.721577 0.048718 0.412582 O\n0.778423 0.548718 0.087418 O\n0.221577 0.451282 0.087418 O\n0.044130 0.260043 0.586960 O\n0.955870 0.739957 0.586960 O\n0.544130 0.239957 0.913040 O\n0.455870 0.760043 0.913040 O\n0.955870 0.739957 0.413040 O\n0.044130 0.260043 0.413040 O\n0.455870 0.760043 0.086960 O\n0.544130 0.239957 0.086960 O\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 116,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Si",
"H",
"O",
"F"
],
"chemical_system": "Ca-F-H-Na-O-Si",
"density": 2.3020510665303675,
"density_atomic": 0.09023398322996981,
"volume": 1285.5467069913457,
"volume_molar": 6.6739165716003095,
"formula_full": "Na2 Ca8 Si16 H32 O56 F2",
"formula_reduced": "NaCa4Si8H16O28F",
"formula_anonymous": "ABC4D8E16F28",
"energy": -783.1293730699999,
"energy_per_atom": -6.751115285086207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -743.73337307,
"band_gap": 4.8688,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.519000Z",
"spacegroup": 58
}
]
}