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=-decomposes_to&page=12190",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12188",
"results": [
{
"id": "mp-5207",
"created_at": "2022-09-04T14:39:32.822528Z",
"structure_string": "Sc8 P24 O72\n1.0\n-7.286126 7.286126 7.286126\n7.286126 -7.286126 7.286126\n7.286126 7.286126 -7.286126\nSc P O\n8 24 72\ndirect\n0.707824 0.707824 0.707824 Sc\n0.500000 0.000000 0.292176 Sc\n0.000000 0.292176 0.500000 Sc\n0.292176 0.500000 0.000000 Sc\n0.000000 0.792176 0.500000 Sc\n0.792176 0.500000 0.000000 Sc\n0.500000 0.000000 0.792176 Sc\n0.207824 0.207824 0.207824 Sc\n0.669448 0.878294 0.957832 P\n0.788384 0.208846 0.830552 P\n0.291154 0.079538 0.621706 P\n0.420462 0.711616 0.542168 P\n0.711616 0.542168 0.420462 P\n0.542168 0.420462 0.711616 P\n0.378294 0.169448 0.457832 P\n0.288384 0.330552 0.708846 P\n0.121706 0.579538 0.791154 P\n0.920462 0.042168 0.211616 P\n0.042168 0.211616 0.920462 P\n0.457832 0.378294 0.169448 P\n0.330552 0.708846 0.288384 P\n0.791154 0.121706 0.579538 P\n0.169448 0.457832 0.378294 P\n0.708846 0.288384 0.330552 P\n0.579538 0.791154 0.121706 P\n0.830552 0.788384 0.208846 P\n0.079538 0.621706 0.291154 P\n0.621706 0.291154 0.079538 P\n0.878294 0.957832 0.669448 P\n0.957832 0.669448 0.878294 P\n0.208846 0.830552 0.788384 P\n0.211616 0.920462 0.042168 P\n0.583966 0.920923 0.892334 O\n0.808368 0.336957 0.916034 O\n0.163043 0.971411 0.579077 O\n0.528589 0.691632 0.607666 O\n0.691632 0.607666 0.528589 O\n0.607666 0.528589 0.691632 O\n0.420923 0.083966 0.392334 O\n0.308368 0.416034 0.836957 O\n0.079077 0.471411 0.663043 O\n0.028589 0.107666 0.191632 O\n0.107666 0.191632 0.028589 O\n0.392334 0.420923 0.083966 O\n0.416034 0.836957 0.308368 O\n0.663043 0.079077 0.471411 O\n0.083966 0.392334 0.420923 O\n0.836957 0.308368 0.416034 O\n0.471411 0.663043 0.079077 O\n0.916034 0.808368 0.336957 O\n0.971411 0.579077 0.163043 O\n0.579077 0.163043 0.971411 O\n0.920923 0.892334 0.583966 O\n0.892334 0.583966 0.920923 O\n0.336957 0.916034 0.808368 O\n0.191632 0.028589 0.107666 O\n0.721383 0.809884 0.886217 O\n0.190116 0.576333 0.911499 O\n0.664834 0.088501 0.778617 O\n0.423667 0.835166 0.613783 O\n0.835166 0.613783 0.423667 O\n0.613783 0.423667 0.835166 O\n0.309884 0.221383 0.386217 O\n0.164834 0.278617 0.588501 O\n0.095209 0.784982 0.003465 O\n0.189773 0.908256 0.904791 O\n0.996535 0.591744 0.781516 O\n0.781516 0.996535 0.591744 O\n0.718484 0.310227 0.215018 O\n0.215018 0.718484 0.310227 O\n0.908256 0.904791 0.189773 O\n0.715018 0.810227 0.218484 O\n0.689773 0.404791 0.408256 O\n0.091744 0.496535 0.281516 O\n0.810227 0.218484 0.715018 O\n0.408256 0.689773 0.404791 O\n0.496535 0.281516 0.091744 O\n0.003465 0.095209 0.784982 O\n0.784982 0.003465 0.095209 O\n0.218484 0.715018 0.810227 O\n0.404791 0.408256 0.689773 O\n0.281516 0.091744 0.496535 O\n0.503465 0.284982 0.595209 O\n0.595209 0.503465 0.284982 O\n0.284982 0.595209 0.503465 O\n0.310227 0.215018 0.718484 O\n0.904791 0.189773 0.908256 O\n0.591744 0.781516 0.996535 O\n0.335166 0.923667 0.113783 O\n0.088501 0.778617 0.664834 O\n0.886217 0.721383 0.809884 O\n0.809884 0.886217 0.721383 O\n0.690116 0.411499 0.076333 O\n0.076333 0.690116 0.411499 O\n0.778617 0.664834 0.088501 O\n0.576333 0.911499 0.190116 O\n0.588501 0.164834 0.278617 O\n0.221383 0.386217 0.309884 O\n0.911499 0.190116 0.576333 O\n0.278617 0.588501 0.164834 O\n0.386217 0.309884 0.221383 O\n0.113783 0.335166 0.923667 O\n0.923667 0.113783 0.335166 O\n0.411499 0.076333 0.690116 O\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Sc",
"P",
"O"
],
"chemical_system": "O-P-Sc",
"density": 2.420141099496685,
"density_atomic": 0.06721764862353082,
"volume": 1547.2127057356306,
"volume_molar": 8.959166057308103,
"formula_full": "Sc8 P24 O72",
"formula_reduced": "Sc(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -846.1769230000001,
"energy_per_atom": -8.136316567307693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -796.712923,
"band_gap": 5.1585,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0650376,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.650000Z",
"spacegroup": 220
},
{
"id": "mp-1202035",
"created_at": "2022-09-04T14:39:32.824881Z",
"structure_string": "Ni36 S32\n1.0\n9.546099 0.000000 0.000000\n0.000000 9.546099 0.000000\n-4.773049 -4.773049 11.077671\nNi S\n36 32\ndirect\n0.484037 0.748806 0.502729 Ni\n0.765963 0.996076 0.997271 Ni\n0.018692 0.753924 0.502729 Ni\n0.231308 0.001194 0.997271 Ni\n0.251194 0.981308 0.497271 Ni\n0.998806 0.234037 0.002729 Ni\n0.246076 0.515963 0.497271 Ni\n0.003924 0.768692 0.002729 Ni\n0.753369 0.753369 0.506738 Ni\n0.496631 0.996631 0.993262 Ni\n0.246631 0.246631 0.493262 Ni\n0.003369 0.503369 0.006738 Ni\n0.416251 0.375000 0.250000 Ni\n0.833749 0.875000 0.250000 Ni\n0.625000 0.166251 0.750000 Ni\n0.125000 0.583749 0.750000 Ni\n0.884221 0.384221 0.768442 Ni\n0.365779 0.365779 0.731558 Ni\n0.615779 0.115779 0.231558 Ni\n0.634221 0.634221 0.268442 Ni\n0.236032 0.743098 0.678398 Ni\n0.013968 0.814700 0.821602 Ni\n0.442367 0.935300 0.678398 Ni\n0.807633 0.006902 0.821602 Ni\n0.256902 0.557633 0.321602 Ni\n0.993098 0.986032 0.178398 Ni\n0.064700 0.763968 0.321602 Ni\n0.185300 0.192367 0.178398 Ni\n0.594059 0.329190 0.422665 Ni\n0.655941 0.656525 0.077335 Ni\n0.828606 0.093475 0.422665 Ni\n0.421394 0.420810 0.077335 Ni\n0.670810 0.171394 0.577335 Ni\n0.579190 0.344059 0.922665 Ni\n0.906525 0.405941 0.577335 Ni\n0.343475 0.578606 0.922665 Ni\n0.574767 0.562630 0.399817 S\n0.675233 0.912814 0.100183 S\n0.825050 0.837186 0.399817 S\n0.424950 0.187370 0.100183 S\n0.437370 0.174950 0.600183 S\n0.812630 0.324767 0.899817 S\n0.162814 0.425233 0.600183 S\n0.087186 0.575050 0.899817 S\n0.677103 0.947475 0.622884 S\n0.572897 0.074591 0.877116 S\n0.945782 0.675409 0.622884 S\n0.304218 0.802525 0.877116 S\n0.052525 0.054218 0.377116 S\n0.197475 0.427103 0.122884 S\n0.324591 0.322897 0.377116 S\n0.925409 0.695782 0.122884 S\n0.444234 0.690248 0.640848 S\n0.805766 0.799400 0.859152 S\n0.196614 0.950600 0.640848 S\n0.053386 0.059752 0.859152 S\n0.309752 0.803386 0.359152 S\n0.940248 0.194234 0.140848 S\n0.049400 0.555766 0.359152 S\n0.200600 0.946614 0.140848 S\n0.699161 0.428646 0.625518 S\n0.550839 0.553128 0.874482 S\n0.926357 0.196872 0.625518 S\n0.323643 0.321354 0.874482 S\n0.571354 0.073643 0.374482 S\n0.678646 0.449161 0.125518 S\n0.803128 0.300839 0.374482 S\n0.446872 0.676357 0.125518 S\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Ni",
"S"
],
"chemical_system": "Ni-S",
"density": 5.1635210117472266,
"density_atomic": 0.0673610087117002,
"volume": 1009.4860706589867,
"volume_molar": 8.940098842305476,
"formula_full": "Ni36 S32",
"formula_reduced": "Ni9S8",
"formula_anonymous": "A8B9",
"energy": -375.0725608,
"energy_per_atom": -5.515772952941177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -358.9765608,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0295407,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.503000Z",
"spacegroup": 122
},
{
"id": "mp-1219882",
"created_at": "2022-09-04T14:39:32.825834Z",
"structure_string": "Pu2 P4 C2 O14\n1.0\n0.000000 -5.942574 0.000000\n-6.463684 0.000000 1.656866\n-0.257285 0.000000 -8.990205\nPu P C O\n2 4 2 14\ndirect\n0.255515 0.626480 0.288682 Pu\n0.755515 0.373520 0.711318 Pu\n0.757457 0.983925 0.327079 P\n0.257457 0.016075 0.672921 P\n0.755376 0.318481 0.099603 P\n0.255376 0.681519 0.900397 P\n0.762973 0.089151 0.164086 C\n0.262973 0.910849 0.835914 C\n0.542047 0.856588 0.316137 O\n0.042047 0.143412 0.683863 O\n0.466360 0.151201 0.677931 O\n0.966360 0.848799 0.322069 O\n0.752263 0.258084 0.923515 O\n0.252263 0.741916 0.076485 O\n0.252026 0.438977 0.408244 O\n0.752026 0.561023 0.591756 O\n0.973571 0.429969 0.159667 O\n0.473571 0.570031 0.840333 O\n0.037782 0.572422 0.837302 O\n0.537782 0.427578 0.162698 O\n0.760631 0.175441 0.455500 O\n0.260631 0.824559 0.544500 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Pu",
"P",
"C",
"O"
],
"chemical_system": "C-O-P-Pu",
"density": 4.104899215986418,
"density_atomic": 0.06324469004646253,
"volume": 347.85529004629103,
"volume_molar": 9.52197054895178,
"formula_full": "Pu2 P4 C2 O14",
"formula_reduced": "PuP2CO7",
"formula_anonymous": "ABC2D7",
"energy": -182.58764665,
"energy_per_atom": -8.29943848409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.96964665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0018866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.034000Z",
"spacegroup": 4
},
{
"id": "mp-758496",
"created_at": "2022-09-04T14:39:32.832204Z",
"structure_string": "Li4 Ti4 P16 O48\n1.0\n8.619827 0.000000 0.000000\n0.000000 7.506011 0.000000\n0.000000 6.096927 14.463646\nLi Ti P O\n4 4 16 48\ndirect\n0.583086 0.365281 0.573246 Li\n0.083086 0.634719 0.926754 Li\n0.916914 0.365281 0.073246 Li\n0.416914 0.634719 0.426754 Li\n0.658390 0.811663 0.147641 Ti\n0.841610 0.811663 0.647641 Ti\n0.158390 0.188337 0.352359 Ti\n0.341610 0.188337 0.852359 Ti\n0.276607 0.867695 0.069029 P\n0.047938 0.145175 0.716461 P\n0.231955 0.269571 0.545137 P\n0.031836 0.605480 0.190530 P\n0.731955 0.730429 0.954863 P\n0.547938 0.854825 0.783539 P\n0.531836 0.394520 0.309470 P\n0.223393 0.867695 0.569029 P\n0.776607 0.132305 0.430971 P\n0.468164 0.605480 0.690530 P\n0.452062 0.145175 0.216461 P\n0.268045 0.269571 0.045137 P\n0.968164 0.394520 0.809470 P\n0.768045 0.730429 0.454863 P\n0.952062 0.854825 0.283539 P\n0.723393 0.132305 0.930971 P\n0.372822 0.394055 0.534471 O\n0.124593 0.297563 0.622541 O\n0.068046 0.707228 0.262055 O\n0.287055 0.932781 0.965186 O\n0.164819 0.070556 0.793433 O\n0.784913 0.953317 0.905853 O\n0.411098 0.770587 0.128680 O\n0.454647 0.000464 0.803231 O\n0.123639 0.736908 0.097504 O\n0.606510 0.590285 0.272571 O\n0.954647 0.999536 0.696769 O\n0.863831 0.618841 0.162772 O\n0.638584 0.701711 0.039856 O\n0.284913 0.046683 0.594147 O\n0.664819 0.929444 0.706567 O\n0.787055 0.067219 0.534814 O\n0.138584 0.298289 0.460144 O\n0.363831 0.381159 0.337228 O\n0.624593 0.702437 0.877459 O\n0.106510 0.409715 0.227429 O\n0.872822 0.605945 0.965529 O\n0.623639 0.263092 0.402496 O\n0.431954 0.707228 0.762055 O\n0.911098 0.229413 0.371320 O\n0.088902 0.770587 0.628680 O\n0.568046 0.292772 0.237945 O\n0.376361 0.736908 0.597504 O\n0.127178 0.394055 0.034471 O\n0.893490 0.590285 0.772571 O\n0.375407 0.297563 0.122541 O\n0.636169 0.618841 0.662772 O\n0.861416 0.701711 0.539856 O\n0.212945 0.932781 0.465186 O\n0.335181 0.070556 0.293433 O\n0.715087 0.953317 0.405853 O\n0.361416 0.298289 0.960144 O\n0.136169 0.381159 0.837228 O\n0.045353 0.000464 0.303231 O\n0.393490 0.409715 0.727429 O\n0.876361 0.263092 0.902496 O\n0.545353 0.999536 0.196769 O\n0.588902 0.229413 0.871320 O\n0.215087 0.046683 0.094147 O\n0.835181 0.929444 0.206567 O\n0.712945 0.067219 0.034814 O\n0.931954 0.292772 0.737945 O\n0.875407 0.702437 0.377459 O\n0.627178 0.605945 0.465529 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.6311237846856357,
"density_atomic": 0.0769390760182071,
"volume": 935.80536349256,
"volume_molar": 7.827155031826613,
"formula_full": "Li4 Ti4 P16 O48",
"formula_reduced": "LiTi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -556.35986864,
"energy_per_atom": -7.727220397777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -523.38386864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8386362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.837000Z",
"spacegroup": 14
},
{
"id": "mp-1366504",
"created_at": "2022-09-04T14:39:32.845708Z",
"structure_string": "Ta2 V2 Zn4 O12\n1.0\n7.688781 0.000000 0.000000\n0.000000 5.273471 0.000000\n0.000000 0.039280 5.346384\nTa V Zn O\n2 2 4 12\ndirect\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.750000 0.014601 0.018196 Zn\n0.750000 0.508733 0.549695 Zn\n0.250000 0.491267 0.450305 Zn\n0.250000 0.985399 0.981804 Zn\n0.434896 0.166089 0.183212 O\n0.566769 0.682991 0.323936 O\n0.565104 0.833911 0.816788 O\n0.066769 0.317009 0.676064 O\n0.250000 0.874167 0.557261 O\n0.433231 0.317009 0.676064 O\n0.933231 0.682991 0.323936 O\n0.065104 0.166089 0.183212 O\n0.750000 0.385975 0.924175 O\n0.934896 0.833911 0.816788 O\n0.250000 0.614025 0.075825 O\n0.750000 0.125833 0.442739 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ta",
"V",
"Zn",
"O"
],
"chemical_system": "O-Ta-V-Zn",
"density": 7.027441040323018,
"density_atomic": 0.09226049792319353,
"volume": 216.7774990402709,
"volume_molar": 6.5273230641063815,
"formula_full": "Ta2 V2 Zn4 O12",
"formula_reduced": "TaVZn2O6",
"formula_anonymous": "ABC2D6",
"energy": -155.05306702,
"energy_per_atom": -7.752653350999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.40906702,
"band_gap": 1.4902000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0003981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.105000Z",
"spacegroup": 11
},
{
"id": "mp-756220",
"created_at": "2022-09-04T14:39:32.847809Z",
"structure_string": "V8 O2 F22\n1.0\n5.248028 0.000000 0.000000\n-2.597541 -4.802191 0.000000\n-2.484560 1.048841 -17.226459\nV O F\n8 2 22\ndirect\n0.506581 0.737305 0.243097 V\n0.493419 0.262695 0.756903 V\n0.252316 0.121375 0.373972 V\n0.253705 0.619683 0.873675 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.746295 0.380317 0.126325 V\n0.747684 0.878625 0.626028 V\n0.579153 0.589393 0.170276 O\n0.420847 0.410607 0.829724 O\n0.077754 0.538550 0.213463 F\n0.518861 0.058089 0.187326 F\n0.520726 0.557014 0.686224 F\n0.479274 0.442986 0.313776 F\n0.073372 0.336752 0.411682 F\n0.076588 0.034897 0.713001 F\n0.076469 0.835554 0.911845 F\n0.923412 0.965103 0.286999 F\n0.922246 0.461450 0.786537 F\n0.926628 0.663248 0.588318 F\n0.023933 0.812555 0.436967 F\n0.481139 0.941911 0.812674 F\n0.572031 0.284240 0.462283 F\n0.573600 0.094773 0.667079 F\n0.572688 0.784115 0.962812 F\n0.923531 0.164446 0.088155 F\n0.427969 0.715760 0.537717 F\n0.426400 0.905227 0.332921 F\n0.023101 0.311648 0.937530 F\n0.976899 0.688352 0.062470 F\n0.976067 0.187445 0.563033 F\n0.427312 0.215885 0.037188 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.279815738802831,
"density_atomic": 0.07370863871458118,
"volume": 434.1417852514172,
"volume_molar": 8.170196689317896,
"formula_full": "V8 O2 F22",
"formula_reduced": "V4OF11",
"formula_anonymous": "AB4C11",
"energy": -224.85376841,
"energy_per_atom": -7.0266802628125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.71576841,
"band_gap": 1.293,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0001457,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.559000Z",
"spacegroup": 2
},
{
"id": "mp-1025268",
"created_at": "2022-09-04T14:39:32.849575Z",
"structure_string": "Pu2 W2 C3\n1.0\n1.642238 5.991732 0.000000\n-1.642238 5.991732 0.000000\n0.000000 2.260967 5.230076\nPu W C\n2 2 3\ndirect\n0.605643 0.605643 0.190919 Pu\n0.394357 0.394357 0.809081 Pu\n0.843703 0.843703 0.326788 W\n0.156297 0.156297 0.673212 W\n0.749258 0.749258 0.744039 C\n0.250742 0.250742 0.255961 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Pu",
"W",
"C"
],
"chemical_system": "C-Pu-W",
"density": 14.386239457671492,
"density_atomic": 0.06800981094208805,
"volume": 102.92632640841575,
"volume_molar": 8.8548117934455,
"formula_full": "Pu2 W2 C3",
"formula_reduced": "Pu2W2C3",
"formula_anonymous": "A2B2C3",
"energy": -83.10000482,
"energy_per_atom": -11.87142926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.10000482,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.5090859,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.956000Z",
"spacegroup": 12
},
{
"id": "mp-1217538",
"created_at": "2022-09-04T14:39:32.852299Z",
"structure_string": "Te2 W2 N2 O15\n1.0\n-3.667082 3.699717 5.175543\n3.667082 -3.699717 5.175543\n3.667082 3.699717 -5.175543\nTe W N O\n2 2 2 15\ndirect\n0.785456 0.536203 0.750747 Te\n0.785456 0.034710 0.249253 Te\n0.284314 0.534156 0.750157 W\n0.783999 0.534156 0.249843 W\n0.713071 0.006160 0.706912 N\n0.299248 0.006160 0.293088 N\n0.855648 0.855648 0.000000 O\n0.231852 0.231852 0.000000 O\n0.845910 0.846392 0.372300 O\n0.474092 0.473610 0.627700 O\n0.474092 0.846392 0.000482 O\n0.845910 0.473610 0.999518 O\n0.716938 0.216938 0.500000 O\n0.087988 0.587988 0.500000 O\n0.716073 0.220839 0.124166 O\n0.096673 0.591907 0.875834 O\n0.096673 0.220839 0.504766 O\n0.716073 0.591907 0.495234 O\n0.168119 0.018373 0.850254 O\n0.168119 0.317864 0.149746 O\n0.479296 0.479296 0.000000 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Te",
"W",
"N",
"O"
],
"chemical_system": "N-O-Te-W",
"density": 5.267025398972933,
"density_atomic": 0.07476774038825927,
"volume": 280.86979613065336,
"volume_molar": 8.054464035863324,
"formula_full": "Te2 W2 N2 O15",
"formula_reduced": "Te2W2N2O15",
"formula_anonymous": "A2B2C2D15",
"energy": -129.9667263,
"energy_per_atom": -6.188891728571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.0907263,
"band_gap": 0.3279000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0106074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.877000Z",
"spacegroup": 44
},
{
"id": "mp-1111613",
"created_at": "2022-09-04T14:39:32.854693Z",
"structure_string": "K2 Rb1 Al1 Cl6\n1.0\n0.000000 5.414813 5.414813\n5.414813 0.000000 5.414813\n5.414813 5.414813 0.000000\nK Rb Al Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Al\n0.783877 0.216123 0.216123 Cl\n0.216123 0.216123 0.783877 Cl\n0.216123 0.783877 0.783877 Cl\n0.216123 0.783877 0.216123 Cl\n0.783877 0.216123 0.783877 Cl\n0.783877 0.783877 0.216123 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Al",
"Cl"
],
"chemical_system": "Al-Cl-K-Rb",
"density": 2.1094332244843086,
"density_atomic": 0.031493404814882414,
"volume": 317.52679834967967,
"volume_molar": 19.12191074733907,
"formula_full": "K2 Rb1 Al1 Cl6",
"formula_reduced": "K2RbAlCl6",
"formula_anonymous": "ABC2D6",
"energy": -39.07976832,
"energy_per_atom": -3.907976832,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.39576832,
"band_gap": 4.487,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.598000Z",
"spacegroup": 225
},
{
"id": "mp-1027885",
"created_at": "2022-09-04T14:39:32.867978Z",
"structure_string": "K1 Mg14 Fe1\n1.0\n6.452470 -0.000000 -0.000000\n-3.226235 5.588002 -0.000000\n0.000000 -0.000000 10.199023\nK Mg Fe\n1 14 1\ndirect\n0.166667 0.333333 0.625000 K\n0.152998 0.826498 0.125000 Mg\n0.178521 0.839260 0.625000 Mg\n0.673502 0.347002 0.125000 Mg\n0.660740 0.321479 0.625000 Mg\n0.673502 0.826498 0.125000 Mg\n0.660740 0.839260 0.625000 Mg\n0.328214 0.171786 0.345680 Mg\n0.328214 0.171786 0.904320 Mg\n0.328214 0.656429 0.345680 Mg\n0.328214 0.656429 0.904320 Mg\n0.843571 0.171786 0.345680 Mg\n0.843571 0.171786 0.904320 Mg\n0.833333 0.666667 0.384171 Mg\n0.833333 0.666667 0.865829 Mg\n0.166667 0.333333 0.125000 Fe\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Mg",
"Fe"
],
"chemical_system": "Fe-K-Mg",
"density": 1.9652153071194625,
"density_atomic": 0.04350897624597369,
"volume": 367.7402085846742,
"volume_molar": 13.841145620054178,
"formula_full": "K1 Mg14 Fe1",
"formula_reduced": "KMg14Fe",
"formula_anonymous": "ABC14",
"energy": -28.29494641,
"energy_per_atom": -1.768434150625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.29494641,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0103694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.096000Z",
"spacegroup": 187
},
{
"id": "mp-1340170",
"created_at": "2022-09-04T14:39:32.872623Z",
"structure_string": "Ca4 Ti2 Ir2 O12\n1.0\n5.578392 0.000000 0.000000\n0.000000 5.402408 0.000000\n0.000000 5.418462 7.718693\nCa Ti Ir O\n4 2 2 12\ndirect\n0.945567 0.235921 0.749978 Ca\n0.445567 0.764079 0.750022 Ca\n0.554433 0.235921 0.249978 Ca\n0.054433 0.764079 0.250022 Ca\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.476379 0.665836 0.247568 O\n0.210102 0.846072 0.953729 O\n0.202744 0.250915 0.544296 O\n0.702744 0.749085 0.955704 O\n0.710102 0.153928 0.546271 O\n0.976379 0.334164 0.252432 O\n0.023621 0.665836 0.747568 O\n0.289898 0.846072 0.453729 O\n0.297256 0.250915 0.044296 O\n0.789898 0.153928 0.046271 O\n0.797256 0.749085 0.455704 O\n0.523621 0.334164 0.752432 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Ir",
"O"
],
"chemical_system": "Ca-Ir-O-Ti",
"density": 5.9426338554690235,
"density_atomic": 0.08597849100929977,
"volume": 232.61631793278065,
"volume_molar": 7.004241048320586,
"formula_full": "Ca4 Ti2 Ir2 O12",
"formula_reduced": "Ca2TiIrO6",
"formula_anonymous": "ABC2D6",
"energy": -157.10402966,
"energy_per_atom": -7.855201483,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.86002966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0018786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.231000Z",
"spacegroup": 14
},
{
"id": "mp-1201464",
"created_at": "2022-09-04T14:39:32.874982Z",
"structure_string": "Cs8 Cu40 S24\n1.0\n13.084112 0.000000 0.000000\n0.000000 13.084112 0.000000\n0.000000 0.000000 7.806430\nCs Cu S\n8 40 24\ndirect\n0.615272 0.111293 0.625801 Cs\n0.115272 0.388707 0.874199 Cs\n0.384728 0.888707 0.625801 Cs\n0.884728 0.611293 0.874199 Cs\n0.888707 0.615272 0.374199 Cs\n0.611293 0.115272 0.125801 Cs\n0.111293 0.384728 0.374199 Cs\n0.388707 0.884728 0.125801 Cs\n0.508286 0.384492 0.602726 Cu\n0.008286 0.115508 0.897274 Cu\n0.491714 0.615508 0.602726 Cu\n0.991714 0.884492 0.897274 Cu\n0.615508 0.508286 0.397274 Cu\n0.884492 0.008286 0.102726 Cu\n0.384492 0.491714 0.397274 Cu\n0.115508 0.991714 0.102726 Cu\n0.900544 0.021998 0.636919 Cu\n0.400544 0.478002 0.863081 Cu\n0.099456 0.978002 0.636919 Cu\n0.599456 0.521998 0.863081 Cu\n0.978002 0.900544 0.363081 Cu\n0.521998 0.400544 0.136919 Cu\n0.021998 0.099456 0.363081 Cu\n0.478002 0.599456 0.136919 Cu\n0.647799 0.780662 0.634749 Cu\n0.147799 0.719338 0.865251 Cu\n0.352201 0.219338 0.634749 Cu\n0.852201 0.280662 0.865251 Cu\n0.219338 0.647799 0.365251 Cu\n0.280662 0.147799 0.134749 Cu\n0.780662 0.352201 0.365251 Cu\n0.719338 0.852201 0.134749 Cu\n0.891214 0.219819 0.535993 Cu\n0.391214 0.280181 0.964007 Cu\n0.108786 0.780181 0.535993 Cu\n0.608786 0.719819 0.964007 Cu\n0.780181 0.891214 0.464007 Cu\n0.719819 0.391214 0.035993 Cu\n0.219819 0.108786 0.464007 Cu\n0.280181 0.608786 0.035993 Cu\n0.714993 0.397172 0.684255 Cu\n0.214993 0.102828 0.815745 Cu\n0.285007 0.602828 0.684255 Cu\n0.785007 0.897172 0.815745 Cu\n0.602828 0.714993 0.315745 Cu\n0.897172 0.214993 0.184255 Cu\n0.397172 0.285007 0.315745 Cu\n0.102828 0.785007 0.184255 Cu\n0.880725 0.380861 0.620330 S\n0.380725 0.119139 0.879670 S\n0.119275 0.619139 0.620330 S\n0.619275 0.880861 0.879670 S\n0.619139 0.880725 0.379670 S\n0.880861 0.380725 0.120330 S\n0.380861 0.119275 0.379670 S\n0.119139 0.619275 0.120330 S\n0.910416 0.840798 0.631151 S\n0.410416 0.659202 0.868849 S\n0.089584 0.159202 0.631151 S\n0.589584 0.340798 0.868849 S\n0.159202 0.910416 0.368849 S\n0.340798 0.410416 0.131151 S\n0.840798 0.089584 0.368849 S\n0.659202 0.589584 0.131151 S\n0.665556 0.605601 0.627000 S\n0.165556 0.894399 0.873000 S\n0.334444 0.394399 0.627000 S\n0.834444 0.105601 0.873000 S\n0.394399 0.665556 0.373000 S\n0.105601 0.165556 0.127000 S\n0.605601 0.334444 0.373000 S\n0.894399 0.834444 0.127000 S\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cs",
"Cu",
"S"
],
"chemical_system": "Cs-Cu-S",
"density": 5.435641430823408,
"density_atomic": 0.05387552566502696,
"volume": 1336.4138745979506,
"volume_molar": 11.177878425619232,
"formula_full": "Cs8 Cu40 S24",
"formula_reduced": "CsCu5S3",
"formula_anonymous": "AB3C5",
"energy": -307.55201663,
"energy_per_atom": -4.271555786527778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.48001663,
"band_gap": 0.7810999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.043000Z",
"spacegroup": 114
}
]
}