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=-density&page=10198",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=10196",
"results": [
{
"id": "mp-1078456",
"created_at": "2022-09-04T14:40:00.216434Z",
"structure_string": "K4 Se4 N2\n1.0\n3.122636 5.590333 0.000000\n-3.122636 5.590333 0.000000\n0.000000 2.483039 8.667436\nK Se N\n4 4 2\ndirect\n0.486025 0.802080 0.859000 K\n0.197920 0.513975 0.641000 K\n0.513975 0.197920 0.141000 K\n0.802080 0.486025 0.359000 K\n0.002684 0.686059 0.000195 Se\n0.313941 0.997316 0.499805 Se\n0.997316 0.313941 0.999805 Se\n0.686059 0.002684 0.500195 Se\n0.683554 0.316446 0.750000 N\n0.316446 0.683554 0.250000 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Se",
"N"
],
"chemical_system": "K-N-Se",
"density": 2.745070883055762,
"density_atomic": 0.0330461081787505,
"volume": 302.607494531845,
"volume_molar": 18.22344927101701,
"formula_full": "K4 Se4 N2",
"formula_reduced": "K2Se2N",
"formula_anonymous": "AB2C2",
"energy": -35.51202827,
"energy_per_atom": -3.551202827,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.90202827,
"band_gap": 0.191,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.572000Z",
"spacegroup": 15
},
{
"id": "mp-727170",
"created_at": "2022-09-04T14:46:55.138340Z",
"structure_string": "K2 Cr4 Fe2 O18\n1.0\n0.000000 5.576722 0.000000\n-0.032756 0.000000 7.892283\n9.434420 0.000000 -1.896478\nK Cr Fe O\n2 4 2 18\ndirect\n0.250000 0.577413 0.212985 K\n0.750000 0.422587 0.787015 K\n0.250000 0.656649 0.649166 Cr\n0.750000 0.343351 0.350834 Cr\n0.250000 0.157603 0.878788 Cr\n0.750000 0.842397 0.121212 Cr\n0.250000 0.087436 0.230437 Fe\n0.750000 0.912564 0.769563 Fe\n0.250000 0.719455 0.497930 O\n0.750000 0.280545 0.502070 O\n0.250000 0.446827 0.624326 O\n0.750000 0.553173 0.375674 O\n0.501641 0.730565 0.743348 O\n0.001641 0.269435 0.256652 O\n0.498359 0.269435 0.256652 O\n0.998359 0.730565 0.743348 O\n0.250000 0.061977 0.017754 O\n0.750000 0.938023 0.982246 O\n0.250000 0.366322 0.932829 O\n0.750000 0.633678 0.067171 O\n0.500382 0.100087 0.782365 O\n0.000382 0.899913 0.217635 O\n0.499618 0.899913 0.217635 O\n0.999618 0.100087 0.782365 O\n0.250000 0.099953 0.450048 O\n0.750000 0.900047 0.549952 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"K",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-K-O",
"density": 2.7450504455157785,
"density_atomic": 0.06266701067209432,
"volume": 414.89133949671265,
"volume_molar": 9.609746332900581,
"formula_full": "K2 Cr4 Fe2 O18",
"formula_reduced": "KCr2FeO9",
"formula_anonymous": "ABC2D9",
"energy": -185.63089978,
"energy_per_atom": -7.1396499915384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.75689978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0037088,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.507000Z",
"spacegroup": 11
},
{
"id": "mp-1111550",
"created_at": "2022-09-04T14:47:27.158136Z",
"structure_string": "Na1 Li2 Co1 F6\n1.0\n5.640747 0.000000 0.000000\n2.820374 4.885030 0.000000\n2.820374 1.628343 4.605650\nNa Li Co F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Co\n0.231413 0.768587 0.231413 F\n0.768587 0.768587 0.231413 F\n0.768587 0.231413 0.768587 F\n0.768587 0.231413 0.231413 F\n0.231413 0.768587 0.768587 F\n0.231413 0.231413 0.768587 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"Co",
"F"
],
"chemical_system": "Co-F-Li-Na",
"density": 2.7450498606306644,
"density_atomic": 0.07879618886478003,
"volume": 126.90969124357937,
"volume_molar": 7.642680244769745,
"formula_full": "Na1 Li2 Co1 F6",
"formula_reduced": "NaLi2CoF6",
"formula_anonymous": "ABC2D6",
"energy": -48.79132873,
"energy_per_atom": -4.879132873,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.38132873,
"band_gap": 3.085,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001043,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.288000Z",
"spacegroup": 225
},
{
"id": "mp-1210552",
"created_at": "2022-09-04T14:41:34.881749Z",
"structure_string": "Mo2 S4 N1\n1.0\n-4.196468 4.196468 2.869537\n4.196468 -4.196468 2.869537\n4.196468 4.196468 -2.869537\nMo S N\n2 4 1\ndirect\n0.250000 0.750000 0.500000 Mo\n0.750000 0.250000 0.500000 Mo\n0.182107 0.392722 0.574829 S\n0.817893 0.607278 0.425171 S\n0.607278 0.182107 0.789385 S\n0.392722 0.817893 0.210615 S\n0.000000 0.000000 0.000000 N\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Mo",
"S",
"N"
],
"chemical_system": "Mo-N-S",
"density": 2.7450270099880485,
"density_atomic": 0.03463047019439032,
"volume": 202.13413103278938,
"volume_molar": 17.389716992567738,
"formula_full": "Mo2 S4 N1",
"formula_reduced": "Mo2S4N",
"formula_anonymous": "AB2C4",
"energy": -46.32371313,
"energy_per_atom": -6.617673304285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.95071313,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.021583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.910000Z",
"spacegroup": 87
},
{
"id": "mp-554160",
"created_at": "2022-09-04T14:42:51.803079Z",
"structure_string": "K8 Cu4 P8 O28\n1.0\n5.309289 0.000000 0.000000\n0.000000 9.819763 0.000000\n0.000000 0.000000 14.651535\nK Cu P O\n8 4 8 28\ndirect\n0.750000 0.373834 0.302603 K\n0.250000 0.626166 0.697397 K\n0.750000 0.628244 0.089386 K\n0.750000 0.871756 0.589386 K\n0.750000 0.126166 0.802603 K\n0.250000 0.873834 0.197397 K\n0.250000 0.371756 0.910614 K\n0.250000 0.128244 0.410614 K\n0.250000 0.247111 0.168812 Cu\n0.250000 0.252889 0.668812 Cu\n0.750000 0.752889 0.831188 Cu\n0.750000 0.747111 0.331188 Cu\n0.250000 0.727314 0.945422 P\n0.250000 0.772686 0.445422 P\n0.750000 0.071476 0.194329 P\n0.250000 0.571476 0.305671 P\n0.750000 0.227314 0.554578 P\n0.750000 0.272686 0.054578 P\n0.250000 0.928524 0.805671 P\n0.750000 0.428524 0.694329 P\n0.750000 0.582416 0.698598 O\n0.250000 0.725009 0.048152 O\n0.511481 0.160600 0.596756 O\n0.250000 0.887967 0.914114 O\n0.250000 0.082416 0.801402 O\n0.991889 0.136432 0.235019 O\n0.508111 0.136432 0.235019 O\n0.008111 0.636432 0.264981 O\n0.988519 0.339400 0.096756 O\n0.250000 0.774991 0.548152 O\n0.508111 0.363568 0.735019 O\n0.750000 0.917584 0.198598 O\n0.991889 0.363568 0.735019 O\n0.511481 0.339400 0.096756 O\n0.750000 0.225009 0.451848 O\n0.488519 0.839400 0.403244 O\n0.750000 0.274991 0.951848 O\n0.250000 0.417584 0.301402 O\n0.250000 0.612033 0.414114 O\n0.011481 0.839400 0.403244 O\n0.988519 0.160600 0.596756 O\n0.750000 0.387967 0.585886 O\n0.008111 0.863568 0.764981 O\n0.488519 0.660600 0.903244 O\n0.491889 0.636432 0.264981 O\n0.011481 0.660600 0.903244 O\n0.491889 0.863568 0.764981 O\n0.750000 0.112033 0.085886 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-K-O-P",
"density": 2.745009220176502,
"density_atomic": 0.0628377662493945,
"volume": 763.8718379882341,
"volume_molar": 9.583632772843877,
"formula_full": "K8 Cu4 P8 O28",
"formula_reduced": "K2CuP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -322.70800992,
"energy_per_atom": -6.72308354,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.47200992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9392187,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.473000Z",
"spacegroup": 62
},
{
"id": "mp-1205964",
"created_at": "2022-09-04T14:45:18.216424Z",
"structure_string": "Ca2 Fe1 H6\n1.0\n0.000000 3.502448 3.502448\n3.502448 0.000000 3.502448\n3.502448 3.502448 0.000000\nCa Fe H\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Fe\n0.772727 0.227273 0.227273 H\n0.227273 0.772727 0.772727 H\n0.227273 0.772727 0.227273 H\n0.772727 0.227273 0.772727 H\n0.227273 0.227273 0.772727 H\n0.772727 0.772727 0.227273 H\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"H"
],
"chemical_system": "Ca-Fe-H",
"density": 2.7449920654936086,
"density_atomic": 0.10473634769244172,
"volume": 85.93005387612426,
"volume_molar": 5.749809777293377,
"formula_full": "Ca2 Fe1 H6",
"formula_reduced": "Ca2FeH6",
"formula_anonymous": "AB2C6",
"energy": -38.71057743,
"energy_per_atom": -4.30117527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.63657743,
"band_gap": 1.5002999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.369000Z",
"spacegroup": 225
},
{
"id": "mp-720215",
"created_at": "2022-09-04T14:43:58.959269Z",
"structure_string": "K7 H12 Pt4 C16 N16 O6\n1.0\n9.813935 0.000000 0.000000\n-2.905228 9.873774 0.000000\n-3.626191 -3.462090 9.853709\nK H Pt C N O\n7 12 4 16 16 6\ndirect\n0.011279 0.654395 0.397156 K\n0.366959 0.766874 0.862896 K\n0.275425 0.069543 0.675090 K\n0.724585 0.930338 0.325374 K\n0.988521 0.499742 0.995711 K\n0.630999 0.230631 0.138821 K\n0.990210 0.345931 0.603190 K\n0.252405 0.903147 0.365518 H\n0.271935 0.339244 0.877124 H\n0.374955 0.875857 0.476800 H\n0.383485 0.424908 0.825795 H\n0.349766 0.717108 0.155152 H\n0.344270 0.580074 0.062770 H\n0.639460 0.412367 0.934382 H\n0.637895 0.277558 0.841565 H\n0.616847 0.575015 0.174089 H\n0.625627 0.123607 0.523197 H\n0.726706 0.661806 0.122053 H\n0.747256 0.096053 0.635035 H\n0.000455 0.000492 0.000139 Pt\n0.236432 0.244405 0.257964 Pt\n0.500108 0.500088 0.499771 Pt\n0.763931 0.756658 0.741559 Pt\n0.180154 0.000290 0.951054 C\n0.041341 0.783943 0.161773 C\n0.088570 0.346462 0.234743 C\n0.063665 0.130775 0.432052 C\n0.336327 0.536378 0.556875 C\n0.621012 0.865287 0.723579 C\n0.464003 0.729810 0.354160 C\n0.407240 0.410785 0.106614 C\n0.594382 0.589359 0.893218 C\n0.536247 0.270139 0.645041 C\n0.378730 0.135115 0.277060 C\n0.663986 0.463901 0.442733 C\n0.936172 0.869783 0.567231 C\n0.912464 0.655460 0.762713 C\n0.963783 0.220529 0.841897 C\n0.820473 0.000078 0.049179 C\n0.006016 0.603493 0.772763 N\n0.028764 0.863543 0.099925 N\n0.240203 0.563942 0.585253 N\n0.136452 0.162557 0.369056 N\n0.286683 0.006772 0.923392 N\n0.535421 0.925616 0.720759 N\n0.664188 0.659856 0.845659 N\n0.482267 0.644416 0.407287 N\n0.518040 0.355681 0.592298 N\n0.337261 0.340405 0.154144 N\n0.464052 0.074419 0.280410 N\n0.713805 0.992587 0.076913 N\n0.863099 0.838968 0.630228 N\n0.760318 0.436441 0.414649 N\n0.973341 0.138384 0.901175 N\n0.995340 0.398951 0.222934 N\n0.280737 0.897306 0.457139 O\n0.280768 0.347225 0.793326 O\n0.305691 0.658085 0.058533 O\n0.678138 0.334348 0.938479 O\n0.719776 0.652835 0.206320 O\n0.721178 0.104234 0.544383 O\n",
"nsites": 61,
"nelements": 6,
"elements": [
"K",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-K-N-O-Pt",
"density": 2.744975522569331,
"density_atomic": 0.06388571250992332,
"volume": 954.8300802080732,
"volume_molar": 9.426428106385423,
"formula_full": "K7 H12 Pt4 C16 N16 O6",
"formula_reduced": "K7H12Pt4C16(N8O3)2",
"formula_anonymous": "A4B6C7D12E16F16",
"energy": -402.87659515,
"energy_per_atom": -6.604534346721311,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.75459515,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0087371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.677000Z",
"spacegroup": 1
},
{
"id": "mp-728935",
"created_at": "2022-09-04T14:46:03.862279Z",
"structure_string": "Os12 C48 O48\n1.0\n9.457935 0.000000 0.000000\n0.000000 13.132299 0.000000\n0.000000 1.948947 17.666952\nOs C O\n12 48 48\ndirect\n0.745103 0.187845 0.281210 Os\n0.245103 0.812155 0.218790 Os\n0.254897 0.812155 0.718790 Os\n0.754897 0.187845 0.781210 Os\n0.874670 0.275001 0.403660 Os\n0.374670 0.724999 0.096340 Os\n0.125330 0.724999 0.596340 Os\n0.625330 0.275001 0.903660 Os\n0.495948 0.256968 0.349922 Os\n0.995948 0.743032 0.150078 Os\n0.504052 0.743032 0.650078 Os\n0.004052 0.256968 0.849922 Os\n0.627120 0.137647 0.204644 C\n0.127120 0.862353 0.295356 C\n0.372880 0.862353 0.795356 C\n0.872880 0.137647 0.704644 C\n0.931842 0.152685 0.249760 C\n0.431842 0.847315 0.250240 C\n0.068158 0.847315 0.750240 C\n0.568158 0.152685 0.749760 C\n0.727150 0.064929 0.353459 C\n0.227150 0.935071 0.146541 C\n0.272850 0.935071 0.646541 C\n0.772850 0.064929 0.853459 C\n0.757650 0.325955 0.228812 C\n0.257650 0.674045 0.271188 C\n0.242350 0.674045 0.771188 C\n0.742350 0.325955 0.728812 C\n0.912840 0.343868 0.491387 C\n0.412840 0.656132 0.008613 C\n0.087160 0.656132 0.508613 C\n0.587160 0.343868 0.991387 C\n0.991253 0.360007 0.339748 C\n0.491253 0.639993 0.160252 C\n0.008747 0.639993 0.660252 C\n0.508747 0.360007 0.839748 C\n0.985688 0.160904 0.436912 C\n0.485688 0.839096 0.063088 C\n0.014312 0.839096 0.563088 C\n0.514312 0.160904 0.936912 C\n0.362499 0.312847 0.415477 C\n0.862499 0.687153 0.084523 C\n0.637501 0.687153 0.584523 C\n0.137501 0.312847 0.915477 C\n0.425438 0.332429 0.262731 C\n0.925438 0.667571 0.237269 C\n0.574562 0.667571 0.737269 C\n0.074562 0.332429 0.762731 C\n0.408554 0.129197 0.355055 C\n0.908554 0.870803 0.144945 C\n0.591446 0.870803 0.644945 C\n0.091446 0.129197 0.855055 C\n0.603283 0.190401 0.554773 C\n0.103283 0.809599 0.945227 C\n0.396717 0.809599 0.445227 C\n0.896717 0.190401 0.054773 C\n0.628432 0.511985 0.400998 C\n0.128432 0.488015 0.099002 C\n0.371568 0.488015 0.599002 C\n0.871568 0.511985 0.900998 C\n0.555208 0.109080 0.158190 O\n0.055208 0.890920 0.341810 O\n0.444792 0.890920 0.841810 O\n0.944792 0.109080 0.658190 O\n0.045530 0.132635 0.231512 O\n0.545530 0.867365 0.268488 O\n0.954470 0.867365 0.768488 O\n0.454470 0.132635 0.731512 O\n0.718555 0.990297 0.394812 O\n0.218555 0.009703 0.105188 O\n0.281445 0.009703 0.605188 O\n0.781445 0.990297 0.894812 O\n0.771340 0.405679 0.194088 O\n0.271340 0.594321 0.305912 O\n0.228660 0.594321 0.805912 O\n0.728660 0.405679 0.694088 O\n0.930915 0.386090 0.544939 O\n0.430915 0.613910 0.955061 O\n0.069085 0.613910 0.455061 O\n0.569085 0.386090 0.044939 O\n0.077003 0.403701 0.301170 O\n0.577003 0.596299 0.198830 O\n0.922997 0.596299 0.698830 O\n0.422997 0.403701 0.801170 O\n0.069766 0.097267 0.453473 O\n0.569766 0.902733 0.046527 O\n0.930234 0.902733 0.546527 O\n0.430234 0.097267 0.953473 O\n0.284963 0.348071 0.456614 O\n0.784963 0.651929 0.043386 O\n0.715037 0.651929 0.543386 O\n0.215037 0.348071 0.956614 O\n0.370963 0.370482 0.207623 O\n0.870963 0.629518 0.292377 O\n0.629037 0.629518 0.792377 O\n0.129037 0.370482 0.707623 O\n0.345550 0.053086 0.352078 O\n0.845550 0.946914 0.147922 O\n0.654450 0.946914 0.647922 O\n0.154450 0.053086 0.852078 O\n0.636709 0.202105 0.492098 O\n0.136709 0.797895 0.007902 O\n0.363291 0.797895 0.507902 O\n0.863291 0.202105 0.992098 O\n0.649863 0.430064 0.386605 O\n0.149863 0.569936 0.113395 O\n0.350137 0.569936 0.613395 O\n0.850137 0.430064 0.886605 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Os",
"C",
"O"
],
"chemical_system": "C-O-Os",
"density": 2.744904554750697,
"density_atomic": 0.049218122073705135,
"volume": 2194.3137090494392,
"volume_molar": 12.235616692123529,
"formula_full": "Os12 C48 O48",
"formula_reduced": "Os(CO)4",
"formula_anonymous": "AB4C4",
"energy": -896.32956739,
"energy_per_atom": -8.299347846203704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -863.35356739,
"band_gap": 0.5901,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0032393,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.823000Z",
"spacegroup": 14
},
{
"id": "mp-1197776",
"created_at": "2022-09-04T14:44:41.361487Z",
"structure_string": "Fe4 Te12 S12 Cl12 O36 F72\n1.0\n16.058292 0.000000 0.000000\n0.000000 9.790239 0.000000\n0.000000 7.107342 17.349139\nFe Te S Cl O F\n4 12 12 12 36 72\ndirect\n0.848644 0.244473 0.258196 Fe\n0.651356 0.244473 0.758196 Fe\n0.151356 0.755527 0.741804 Fe\n0.348644 0.755527 0.241804 Fe\n0.978686 0.296897 0.396021 Te\n0.521314 0.296897 0.896021 Te\n0.021314 0.703103 0.603979 Te\n0.478686 0.703103 0.103979 Te\n0.015374 0.148496 0.164016 Te\n0.484626 0.148496 0.664016 Te\n0.984626 0.851504 0.835984 Te\n0.515375 0.851504 0.335984 Te\n0.858278 0.628617 0.144973 Te\n0.641722 0.628617 0.644973 Te\n0.141722 0.371383 0.855027 Te\n0.358278 0.371383 0.355027 Te\n0.824273 0.882595 0.381816 S\n0.675727 0.882595 0.881816 S\n0.175727 0.117405 0.618184 S\n0.324273 0.117405 0.118184 S\n0.704958 0.228120 0.118228 S\n0.795042 0.228120 0.618228 S\n0.295042 0.771880 0.881772 S\n0.204958 0.771880 0.381772 S\n0.671261 0.300301 0.357484 S\n0.828739 0.300301 0.857484 S\n0.328739 0.699699 0.642516 S\n0.171261 0.699699 0.142516 S\n0.777684 0.701121 0.375339 Cl\n0.722316 0.701121 0.875339 Cl\n0.222316 0.298879 0.624661 Cl\n0.277684 0.298879 0.124661 Cl\n0.700846 0.016381 0.134908 Cl\n0.799154 0.016381 0.634908 Cl\n0.299154 0.983619 0.865092 Cl\n0.200846 0.983619 0.365092 Cl\n0.619007 0.166148 0.453943 Cl\n0.880993 0.166148 0.953943 Cl\n0.380993 0.833852 0.546057 Cl\n0.119007 0.833852 0.046057 Cl\n0.925915 0.199107 0.340400 O\n0.574085 0.199107 0.840400 O\n0.074085 0.800893 0.659600 O\n0.425915 0.800893 0.159600 O\n0.911799 0.219724 0.178150 O\n0.588201 0.219724 0.678150 O\n0.088201 0.780276 0.821850 O\n0.411799 0.780276 0.321850 O\n0.836913 0.451085 0.226509 O\n0.663087 0.451085 0.726509 O\n0.163087 0.548915 0.773491 O\n0.336913 0.548915 0.273491 O\n0.819538 0.999389 0.306088 O\n0.680462 0.999389 0.806088 O\n0.180462 0.000611 0.693912 O\n0.319538 0.000611 0.193912 O\n0.795917 0.903134 0.448739 O\n0.704083 0.903134 0.948739 O\n0.204083 0.096866 0.551261 O\n0.295917 0.096866 0.051261 O\n0.734162 0.243232 0.187800 O\n0.765838 0.243232 0.687800 O\n0.265838 0.756768 0.812200 O\n0.234162 0.756768 0.312200 O\n0.738598 0.312747 0.044875 O\n0.761402 0.312747 0.544875 O\n0.261402 0.687253 0.955125 O\n0.238598 0.687253 0.455125 O\n0.743699 0.227500 0.342880 O\n0.756301 0.227500 0.842880 O\n0.256301 0.772500 0.657120 O\n0.243699 0.772500 0.157120 O\n0.674655 0.446930 0.354589 O\n0.825345 0.446930 0.854589 O\n0.325345 0.553070 0.645411 O\n0.174655 0.553070 0.145411 O\n0.918537 0.835841 0.393687 F\n0.581463 0.835841 0.893687 F\n0.081463 0.164159 0.606313 F\n0.418537 0.164159 0.106313 F\n0.609059 0.261388 0.116628 F\n0.890941 0.261388 0.616628 F\n0.390941 0.738612 0.883372 F\n0.109059 0.738612 0.383372 F\n0.603271 0.293017 0.298476 F\n0.896729 0.293017 0.798476 F\n0.396729 0.706983 0.701524 F\n0.103271 0.706983 0.201524 F\n0.077623 0.190577 0.402880 F\n0.422377 0.190577 0.902880 F\n0.922377 0.809423 0.597120 F\n0.577623 0.809423 0.097120 F\n0.019156 0.450666 0.307628 F\n0.480844 0.450666 0.807628 F\n0.980844 0.549334 0.692372 F\n0.519156 0.549334 0.192372 F\n0.884032 0.409870 0.397935 F\n0.615968 0.409870 0.897935 F\n0.115968 0.590130 0.602065 F\n0.384032 0.590130 0.102065 F\n0.944828 0.151674 0.490496 F\n0.555172 0.151674 0.990496 F\n0.055172 0.848326 0.509504 F\n0.444828 0.848326 0.009504 F\n0.032753 0.391562 0.453692 F\n0.467247 0.391562 0.953692 F\n0.967247 0.608438 0.546308 F\n0.532753 0.608438 0.046308 F\n0.009131 0.977909 0.255334 F\n0.490869 0.977909 0.755334 F\n0.990869 0.022091 0.744666 F\n0.509131 0.022091 0.244666 F\n0.967871 0.042068 0.108777 F\n0.532129 0.042068 0.608777 F\n0.032129 0.957932 0.891223 F\n0.467871 0.957932 0.391223 F\n0.033182 0.306614 0.070070 F\n0.466818 0.306614 0.570070 F\n0.966818 0.693386 0.929930 F\n0.533182 0.693386 0.429930 F\n0.075471 0.247042 0.216422 F\n0.424529 0.247042 0.716422 F\n0.924529 0.752958 0.783578 F\n0.575471 0.752958 0.283578 F\n0.118847 0.072694 0.148027 F\n0.381153 0.072694 0.648027 F\n0.881153 0.927306 0.851973 F\n0.618847 0.927306 0.351973 F\n0.815199 0.563743 0.069783 F\n0.684801 0.563743 0.569783 F\n0.184801 0.436257 0.930217 F\n0.315199 0.436257 0.430217 F\n0.752347 0.701701 0.155665 F\n0.747653 0.701701 0.655665 F\n0.247653 0.298299 0.844335 F\n0.252347 0.298299 0.344335 F\n0.900707 0.714583 0.211727 F\n0.599293 0.714583 0.711727 F\n0.099293 0.285417 0.788273 F\n0.400707 0.285417 0.288273 F\n0.966762 0.574914 0.127416 F\n0.533238 0.574914 0.627416 F\n0.033238 0.425086 0.872584 F\n0.466762 0.425086 0.372584 F\n0.877449 0.811543 0.064186 F\n0.622551 0.811543 0.564186 F\n0.122551 0.188457 0.935814 F\n0.377449 0.188457 0.435814 F\n",
"nsites": 148,
"nelements": 6,
"elements": [
"Fe",
"Te",
"S",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-Fe-O-S-Te",
"density": 2.74489639937475,
"density_atomic": 0.05426141865296941,
"volume": 2727.5365015157195,
"volume_molar": 11.098384283895685,
"formula_full": "Fe4 Te12 S12 Cl12 O36 F72",
"formula_reduced": "FeTe3S3Cl3(OF2)9",
"formula_anonymous": "AB3C3D3E9F18",
"energy": -751.88857091,
"energy_per_atom": -5.080328181824324,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -677.5005709099999,
"band_gap": 3.0463,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.1576893,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.355000Z",
"spacegroup": 14
},
{
"id": "mp-1201927",
"created_at": "2022-09-04T14:39:32.722969Z",
"structure_string": "Na3 Cr1 Mo6 O32\n1.0\n-6.931259 0.000000 0.000000\n3.426584 10.510720 0.000000\n-0.983448 -4.796494 -10.035920\nNa Cr Mo O\n3 1 6 32\ndirect\n0.500000 0.000000 0.500000 Na\n0.200104 0.557115 0.415914 Na\n0.799896 0.442885 0.584086 Na\n0.000000 0.000000 0.000000 Cr\n0.981063 0.922369 0.276068 Mo\n0.018937 0.077631 0.723932 Mo\n0.804557 0.181583 0.278205 Mo\n0.195443 0.818417 0.721795 Mo\n0.807576 0.259249 0.015200 Mo\n0.192424 0.740751 0.984800 Mo\n0.170052 0.953520 0.097485 O\n0.829948 0.046480 0.902515 O\n0.811368 0.977462 0.135527 O\n0.188632 0.022538 0.864473 O\n0.065114 0.179926 0.109485 O\n0.934886 0.820074 0.890515 O\n0.973207 0.755410 0.111502 O\n0.026793 0.244590 0.888498 O\n0.009761 0.120020 0.332533 O\n0.990239 0.879980 0.667467 O\n0.668263 0.188681 0.142173 O\n0.331737 0.811319 0.857827 O\n0.392232 0.742618 0.066438 O\n0.607768 0.257382 0.933562 O\n0.176736 0.932978 0.371097 O\n0.823264 0.067022 0.628903 O\n0.756099 0.863910 0.343110 O\n0.243901 0.136090 0.656890 O\n0.609691 0.146678 0.379046 O\n0.390309 0.853322 0.620954 O\n0.933244 0.363001 0.372371 O\n0.066756 0.636999 0.627629 O\n0.922739 0.435772 0.125469 O\n0.077261 0.564228 0.874531 O\n0.440447 0.447890 0.215637 O\n0.559553 0.552110 0.784363 O\n0.517298 0.515311 0.151047 O\n0.482702 0.484689 0.848953 O\n0.147883 0.630516 0.258436 O\n0.852117 0.369484 0.741564 O\n0.568450 0.550462 0.497719 O\n0.431550 0.449538 0.502281 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Na",
"Cr",
"Mo",
"O"
],
"chemical_system": "Cr-Mo-Na-O",
"density": 2.744890008151101,
"density_atomic": 0.0574443745698925,
"volume": 731.1420885764654,
"volume_molar": 10.48342993563777,
"formula_full": "Na3 Cr1 Mo6 O32",
"formula_reduced": "Na3Cr(Mo3O16)2",
"formula_anonymous": "AB3C6D32",
"energy": -277.9534771,
"energy_per_atom": -6.617939930952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.5904771,
"band_gap": 0.1672,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0202991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.312000Z",
"spacegroup": 2
},
{
"id": "mp-1111142",
"created_at": "2022-09-04T14:46:24.617999Z",
"structure_string": "Na1 Li2 Ga1 F6\n1.0\n0.000000 4.055967 4.055967\n4.055967 0.000000 4.055967\n4.055967 4.055967 0.000000\nNa Li Ga F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Ga\n0.765651 0.234349 0.234349 F\n0.234349 0.234349 0.765651 F\n0.234349 0.765651 0.765651 F\n0.234349 0.765651 0.234349 F\n0.765651 0.234349 0.765651 F\n0.765651 0.765651 0.234349 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"Ga",
"F"
],
"chemical_system": "F-Ga-Li-Na",
"density": 2.7448095177513645,
"density_atomic": 0.07493535443109513,
"volume": 133.44835793357382,
"volume_molar": 8.036447956668443,
"formula_full": "Na1 Li2 Ga1 F6",
"formula_reduced": "NaLi2GaF6",
"formula_anonymous": "ABC2D6",
"energy": -48.00046657,
"energy_per_atom": -4.800046657,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.22846657000001,
"band_gap": 5.3441,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.160000Z",
"spacegroup": 225
},
{
"id": "mp-1188173",
"created_at": "2022-09-04T14:47:05.726709Z",
"structure_string": "Li2 Se4 O12\n1.0\n0.462406 0.000000 6.084235\n8.134140 0.000000 -1.353292\n0.000000 6.297907 0.000000\nLi Se O\n2 4 12\ndirect\n0.911909 0.316098 0.804499 Li\n0.411909 0.816098 0.195501 Li\n0.514579 0.827746 0.711169 Se\n0.014579 0.327746 0.288831 Se\n0.894915 0.688871 0.071517 Se\n0.394915 0.188871 0.928483 Se\n0.346472 0.674388 0.790985 O\n0.846472 0.174388 0.209015 O\n0.087883 0.803383 0.200847 O\n0.587883 0.303383 0.799153 O\n0.784477 0.798286 0.732121 O\n0.284477 0.298286 0.267879 O\n0.659568 0.674056 0.202172 O\n0.159568 0.174056 0.797828 O\n0.466459 0.919099 0.486407 O\n0.966459 0.419099 0.513593 O\n0.988740 0.473073 0.070093 O\n0.488740 0.973073 0.929907 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Se",
"O"
],
"chemical_system": "Li-O-Se",
"density": 2.7448046054115003,
"density_atomic": 0.05702977844744651,
"volume": 315.62458228006574,
"volume_molar": 10.5596425655931,
"formula_full": "Li2 Se4 O12",
"formula_reduced": "Li(SeO3)2",
"formula_anonymous": "AB2C6",
"energy": -98.75262123,
"energy_per_atom": -5.486256735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.50862123,
"band_gap": 0.2153,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0004606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.052000Z",
"spacegroup": 7
}
]
}