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=59",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=57",
"results": [
{
"id": "mp-1202937",
"created_at": "2022-09-04T14:43:56.045396Z",
"structure_string": "Al12 H96 C24 N12\n1.0\n9.152542 0.000000 0.000000\n0.000000 6.955792 0.000000\n0.000000 1.395327 26.729208\nAl H C N\n12 96 24 12\ndirect\n0.582326 0.626754 0.078008 Al\n0.082326 0.373246 0.421992 Al\n0.417674 0.373246 0.921992 Al\n0.917674 0.626754 0.578008 Al\n0.927610 0.732611 0.099543 Al\n0.427610 0.267389 0.400457 Al\n0.072390 0.267389 0.900457 Al\n0.572390 0.732611 0.599543 Al\n0.690018 0.697123 0.193046 Al\n0.190018 0.302877 0.306954 Al\n0.309982 0.302877 0.806954 Al\n0.809982 0.697123 0.693046 Al\n0.616093 0.401944 0.088107 H\n0.116093 0.598056 0.411893 H\n0.383907 0.598056 0.911893 H\n0.883907 0.401944 0.588107 H\n0.451656 0.693655 0.041286 H\n0.951656 0.306345 0.458714 H\n0.548344 0.306345 0.958714 H\n0.048344 0.693655 0.541286 H\n0.966663 0.508361 0.106222 H\n0.466663 0.491639 0.393778 H\n0.033337 0.491639 0.893778 H\n0.533337 0.508361 0.606222 H\n0.051132 0.882448 0.080124 H\n0.551132 0.117552 0.419876 H\n0.948868 0.117552 0.919876 H\n0.448868 0.882448 0.580124 H\n0.640336 0.817667 0.239702 H\n0.140336 0.182333 0.260298 H\n0.359664 0.182333 0.760298 H\n0.859664 0.817667 0.739702 H\n0.724976 0.472036 0.201241 H\n0.224976 0.527964 0.298759 H\n0.275024 0.527964 0.798759 H\n0.775024 0.472036 0.701241 H\n0.369170 0.919877 0.115116 H\n0.869170 0.080123 0.384884 H\n0.630830 0.080123 0.884884 H\n0.130830 0.919877 0.615116 H\n0.541939 0.026820 0.126816 H\n0.041939 0.973180 0.373184 H\n0.458061 0.973180 0.873184 H\n0.958061 0.026820 0.626816 H\n0.426102 0.956534 0.177866 H\n0.926102 0.043466 0.322134 H\n0.573898 0.043466 0.822134 H\n0.073898 0.956534 0.677866 H\n0.321242 0.587861 0.137077 H\n0.821242 0.412139 0.362923 H\n0.678758 0.412139 0.862923 H\n0.178758 0.587861 0.637077 H\n0.373990 0.630223 0.199723 H\n0.873990 0.369777 0.300277 H\n0.626010 0.369777 0.800277 H\n0.126010 0.630223 0.699723 H\n0.456803 0.439040 0.167764 H\n0.956803 0.560960 0.332236 H\n0.543197 0.560960 0.832236 H\n0.043197 0.439040 0.667764 H\n0.901947 0.714350 0.990473 H\n0.401947 0.285650 0.509527 H\n0.098053 0.285650 0.009527 H\n0.598053 0.714350 0.490473 H\n0.715915 0.652316 0.980592 H\n0.215915 0.347684 0.519408 H\n0.284085 0.347684 0.019408 H\n0.784085 0.652316 0.480592 H\n0.828726 0.496378 0.019032 H\n0.328726 0.503622 0.480968 H\n0.171274 0.503622 0.980968 H\n0.671274 0.496378 0.519032 H\n0.835536 0.020147 0.017010 H\n0.335536 0.979853 0.482990 H\n0.164464 0.979853 0.982990 H\n0.664464 0.020147 0.517010 H\n0.702442 0.049508 0.064552 H\n0.202442 0.950492 0.435448 H\n0.297558 0.950492 0.935448 H\n0.797558 0.049508 0.564552 H\n0.648895 0.964524 0.005665 H\n0.148895 0.035476 0.494335 H\n0.351105 0.035476 0.994335 H\n0.851105 0.964524 0.505665 H\n0.838934 0.078917 0.204264 H\n0.338934 0.921083 0.295736 H\n0.161066 0.921083 0.795736 H\n0.661066 0.078917 0.704264 H\n0.778314 0.095845 0.140978 H\n0.278314 0.904155 0.359022 H\n0.221686 0.904155 0.859022 H\n0.721686 0.095845 0.640978 H\n0.968609 0.097518 0.154436 H\n0.468609 0.902482 0.345564 H\n0.031391 0.902482 0.845564 H\n0.531391 0.097518 0.654436 H\n0.962401 0.798314 0.238388 H\n0.462401 0.201686 0.261612 H\n0.037599 0.201686 0.761612 H\n0.537599 0.798314 0.738388 H\n0.090376 0.822472 0.188663 H\n0.590376 0.177528 0.311337 H\n0.909624 0.177528 0.811337 H\n0.409624 0.822472 0.688663 H\n0.998393 0.597370 0.201037 H\n0.498393 0.402630 0.298963 H\n0.001607 0.402630 0.798963 H\n0.501607 0.597370 0.701037 H\n0.463766 0.917071 0.140669 C\n0.963766 0.082929 0.359331 C\n0.536234 0.082929 0.859331 C\n0.036234 0.917071 0.640669 C\n0.414536 0.586528 0.163195 C\n0.914536 0.413472 0.336805 C\n0.585464 0.413472 0.836805 C\n0.085464 0.586528 0.663195 C\n0.804601 0.647714 0.008427 C\n0.304601 0.352286 0.491573 C\n0.195399 0.352286 0.991573 C\n0.695399 0.647714 0.508427 C\n0.735426 0.958499 0.034222 C\n0.235426 0.041501 0.465778 C\n0.264574 0.041501 0.965778 C\n0.764574 0.958499 0.534222 C\n0.862579 0.034829 0.166218 C\n0.362579 0.965171 0.333782 C\n0.137421 0.965171 0.833782 C\n0.637421 0.034829 0.666218 C\n0.985985 0.754629 0.200251 C\n0.485985 0.245371 0.299749 C\n0.014015 0.245371 0.799749 C\n0.514015 0.754629 0.700251 C\n0.530768 0.721681 0.143900 N\n0.030768 0.278319 0.356100 N\n0.469232 0.278319 0.856100 N\n0.969232 0.721681 0.643900 N\n0.761494 0.755651 0.052997 N\n0.261494 0.244349 0.447003 N\n0.238506 0.244349 0.947003 N\n0.738506 0.755651 0.552997 N\n0.867189 0.820586 0.165197 N\n0.367189 0.179414 0.334803 N\n0.132811 0.179414 0.834803 N\n0.632811 0.820586 0.665197 N\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Al",
"H",
"C",
"N"
],
"chemical_system": "Al-C-H-N",
"density": 0.8556847969379904,
"density_atomic": 0.08462293505073773,
"volume": 1701.6663380165355,
"volume_molar": 7.1164404264509145,
"formula_full": "Al12 H96 C24 N12",
"formula_reduced": "AlH8C2N",
"formula_anonymous": "ABC2D8",
"energy": -719.51165479,
"energy_per_atom": -4.996608713819445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -715.17965479,
"band_gap": 5.175000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.876000Z",
"spacegroup": 14
},
{
"id": "mp-1522371",
"created_at": "2022-09-04T14:44:56.404320Z",
"structure_string": "K1 Sr1 La1 W1 O6\n1.0\n0.000000 -4.314628 -4.314628\n4.314628 -0.000000 -4.314628\n4.314628 -4.314628 0.000000\nK Sr La W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 -0.000000 La\n0.500000 0.500000 0.500000 W\n0.726450 0.273550 0.273550 O\n0.273550 0.726450 0.726450 O\n0.726450 0.273550 0.726450 O\n0.273550 0.726450 0.273550 O\n0.726450 0.726450 0.273550 O\n0.273550 0.273550 0.726450 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sr",
"La",
"W",
"O"
],
"chemical_system": "K-La-O-Sr-W",
"density": 5.638350539795533,
"density_atomic": 0.062250082561674074,
"volume": 160.6423572224588,
"volume_molar": 9.674108872118497,
"formula_full": "K1 Sr1 La1 W1 O6",
"formula_reduced": "KSrLaWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.03921488,
"energy_per_atom": -7.903921488,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.47921488,
"band_gap": 2.9628999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.440000Z",
"spacegroup": 216
},
{
"id": "mp-7913",
"created_at": "2022-09-04T14:44:12.567397Z",
"structure_string": "Be4 Si4 N8\n1.0\n4.700340 0.000000 0.000000\n0.000000 4.999167 0.000000\n0.000000 0.000000 5.772860\nBe Si N\n4 4 8\ndirect\n0.999806 0.083172 0.625225 Be\n0.499806 0.916828 0.374775 Be\n0.499806 0.416828 0.125225 Be\n0.999806 0.583172 0.874775 Be\n0.999318 0.085164 0.125092 Si\n0.999318 0.585164 0.374908 Si\n0.499318 0.414836 0.625092 Si\n0.499318 0.914836 0.874908 Si\n0.378497 0.584202 0.872580 N\n0.374379 0.079466 0.122779 N\n0.878497 0.415798 0.127420 N\n0.878497 0.915798 0.372580 N\n0.874379 0.420534 0.622779 N\n0.874379 0.920534 0.877221 N\n0.374379 0.579466 0.377221 N\n0.378497 0.084202 0.627420 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Be",
"Si",
"N"
],
"chemical_system": "Be-N-Si",
"density": 3.1882036682500785,
"density_atomic": 0.11795111172248902,
"volume": 135.64942090282457,
"volume_molar": 5.1056244168081,
"formula_full": "Be4 Si4 N8",
"formula_reduced": "BeSiN2",
"formula_anonymous": "ABC2",
"energy": -125.77179803,
"energy_per_atom": -7.860737376875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.88379803,
"band_gap": 5.1459,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.313000Z",
"spacegroup": 33
},
{
"id": "mp-570539",
"created_at": "2022-09-04T14:46:19.771554Z",
"structure_string": "Rb24 As56\n1.0\n13.397770 0.000000 0.000000\n0.000000 7.797220 0.000000\n0.000000 0.877785 27.559130\nRb As\n24 56\ndirect\n0.950611 0.104926 0.099541 Rb\n0.105037 0.185392 0.264188 Rb\n0.551885 0.187111 0.951759 Rb\n0.948115 0.187111 0.451759 Rb\n0.978604 0.290346 0.626739 Rb\n0.621438 0.586692 0.704834 Rb\n0.894963 0.814608 0.735812 Rb\n0.841309 0.390397 0.934169 Rb\n0.450611 0.895074 0.400459 Rb\n0.605037 0.814608 0.235812 Rb\n0.051885 0.812889 0.548241 Rb\n0.549389 0.104926 0.599541 Rb\n0.049389 0.895074 0.900459 Rb\n0.158691 0.609603 0.065831 Rb\n0.021396 0.709654 0.373261 Rb\n0.121438 0.413308 0.795166 Rb\n0.341309 0.609603 0.565831 Rb\n0.448115 0.812889 0.048241 Rb\n0.878562 0.586692 0.204834 Rb\n0.521396 0.290346 0.126739 Rb\n0.394963 0.185392 0.764188 Rb\n0.378562 0.413308 0.295166 Rb\n0.658691 0.390397 0.434169 Rb\n0.478604 0.709654 0.873261 Rb\n0.392925 0.810585 0.688277 As\n0.802402 0.983016 0.578986 As\n0.841151 0.721362 0.467837 As\n0.687565 0.260548 0.229416 As\n0.892925 0.189415 0.811723 As\n0.196265 0.306222 0.390674 As\n0.803735 0.693778 0.609326 As\n0.283335 0.544159 0.698226 As\n0.187565 0.739452 0.270584 As\n0.158265 0.452411 0.932568 As\n0.341151 0.278638 0.032163 As\n0.868068 0.059926 0.313753 As\n0.331721 0.919974 0.273481 As\n0.791017 0.977488 0.850590 As\n0.124778 0.634878 0.667771 As\n0.582894 0.765360 0.517147 As\n0.716665 0.455841 0.301774 As\n0.107075 0.810585 0.188277 As\n0.302402 0.016984 0.921014 As\n0.303735 0.306222 0.890674 As\n0.917106 0.765360 0.017147 As\n0.770333 0.943213 0.998522 As\n0.708983 0.977488 0.350590 As\n0.208983 0.022512 0.149410 As\n0.696265 0.693778 0.109326 As\n0.131932 0.940074 0.686247 As\n0.631932 0.059926 0.813753 As\n0.841735 0.547589 0.067432 As\n0.291017 0.022512 0.649410 As\n0.607075 0.189415 0.311723 As\n0.831721 0.080026 0.226519 As\n0.875222 0.365122 0.332229 As\n0.812435 0.260548 0.729416 As\n0.668279 0.080026 0.726519 As\n0.341735 0.452411 0.432568 As\n0.624778 0.365122 0.832229 As\n0.417106 0.234640 0.482853 As\n0.658265 0.547589 0.567432 As\n0.375222 0.634878 0.167771 As\n0.082894 0.234640 0.982853 As\n0.229667 0.056787 0.001478 As\n0.334958 0.483988 0.966769 As\n0.197598 0.016984 0.421014 As\n0.216665 0.544159 0.198226 As\n0.168279 0.919974 0.773481 As\n0.312435 0.739452 0.770584 As\n0.665042 0.516012 0.033231 As\n0.658849 0.721362 0.967837 As\n0.270333 0.056787 0.501478 As\n0.158849 0.278638 0.532163 As\n0.729667 0.943213 0.498522 As\n0.697598 0.983016 0.078986 As\n0.368068 0.940074 0.186247 As\n0.165042 0.483988 0.466769 As\n0.834958 0.516012 0.533231 As\n0.783335 0.455841 0.801774 As\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Rb",
"As"
],
"chemical_system": "As-Rb",
"density": 3.6030596162681365,
"density_atomic": 0.02778767286936226,
"volume": 2878.9744422320905,
"volume_molar": 21.671986669455173,
"formula_full": "Rb24 As56",
"formula_reduced": "Rb3As7",
"formula_anonymous": "A3B7",
"energy": -313.35027233,
"energy_per_atom": -3.9168784041249998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.35027233,
"band_gap": 1.5282,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.439000Z",
"spacegroup": 14
},
{
"id": "mp-1113822",
"created_at": "2022-09-04T14:45:27.731425Z",
"structure_string": "Rb3 Sc1 F6\n1.0\n0.000000 4.703181 4.703181\n4.703181 0.000000 4.703181\n4.703181 4.703181 0.000000\nRb Sc F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.783537 0.216463 0.216463 F\n0.216463 0.216463 0.783537 F\n0.216463 0.783537 0.783537 F\n0.216463 0.783537 0.216463 F\n0.783537 0.216463 0.783537 F\n0.783537 0.783537 0.216463 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Sc",
"F"
],
"chemical_system": "F-Rb-Sc",
"density": 3.3148047874026854,
"density_atomic": 0.04806123497633159,
"volume": 208.06789515343573,
"volume_molar": 12.530141522509119,
"formula_full": "Rb3 Sc1 F6",
"formula_reduced": "Rb3ScF6",
"formula_anonymous": "AB3C6",
"energy": -56.00902527,
"energy_per_atom": -5.600902527000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.23702527,
"band_gap": 6.0743,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.441000Z",
"spacegroup": 225
},
{
"id": "mp-1218646",
"created_at": "2022-09-04T14:45:16.015541Z",
"structure_string": "Sr1 Gd2 Fe3 O9\n1.0\n2.757392 -4.775943 0.000000\n2.757392 4.775943 0.000000\n0.000000 0.000000 6.728955\nSr Gd Fe O\n1 2 3 9\ndirect\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333333 0.850906 Gd\n0.333333 0.666667 0.149094 Gd\n0.666667 0.333333 0.338582 Fe\n0.333333 0.666667 0.661418 Fe\n0.000000 0.000000 0.000000 Fe\n0.827260 0.172740 0.154389 O\n0.500000 0.500000 0.500000 O\n0.172740 0.827260 0.845611 O\n0.000000 0.500000 0.500000 O\n0.654520 0.827260 0.845611 O\n0.345480 0.172740 0.154389 O\n0.827260 0.654520 0.154389 O\n0.500000 0.000000 0.500000 O\n0.172740 0.345480 0.845611 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Sr",
"Gd",
"Fe",
"O"
],
"chemical_system": "Fe-Gd-O-Sr",
"density": 6.686500145292283,
"density_atomic": 0.08463616825531607,
"volume": 177.22919538075658,
"volume_molar": 7.11532774242972,
"formula_full": "Sr1 Gd2 Fe3 O9",
"formula_reduced": "SrGd2(FeO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -137.12175308,
"energy_per_atom": -9.141450205333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.17075308,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.817000Z",
"spacegroup": 164
},
{
"id": "mp-780721",
"created_at": "2022-09-04T14:45:54.698437Z",
"structure_string": "Na16 Bi8 O20\n1.0\n6.185663 0.000000 0.000000\n0.000000 8.743940 0.000000\n0.000000 7.438137 14.396663\nNa Bi O\n16 8 20\ndirect\n0.966051 0.228500 0.968435 Na\n0.541178 0.690568 0.949854 Na\n0.118028 0.606027 0.900156 Na\n0.340860 0.072924 0.921379 Na\n0.618028 0.393973 0.599844 Na\n0.840860 0.927076 0.578621 Na\n0.466051 0.771500 0.531565 Na\n0.958822 0.690568 0.449854 Na\n0.041178 0.309432 0.550146 Na\n0.533949 0.228500 0.468435 Na\n0.159140 0.072924 0.421379 Na\n0.381972 0.606027 0.400156 Na\n0.659140 0.927076 0.078621 Na\n0.881972 0.393973 0.099844 Na\n0.458822 0.309432 0.050146 Na\n0.033949 0.771500 0.031565 Na\n0.578466 0.463526 0.831793 Bi\n0.078466 0.536474 0.668207 Bi\n0.836949 0.038580 0.806543 Bi\n0.336949 0.961420 0.693457 Bi\n0.663051 0.038580 0.306543 Bi\n0.163051 0.961420 0.193457 Bi\n0.921534 0.463526 0.331793 Bi\n0.421534 0.536474 0.168207 Bi\n0.755445 0.468973 0.941044 O\n0.300477 0.350288 0.909195 O\n0.718136 0.106358 0.908243 O\n0.120110 0.910255 0.874610 O\n0.460591 0.721612 0.798806 O\n0.800477 0.649712 0.590805 O\n0.960591 0.278388 0.701194 O\n0.620110 0.089745 0.625390 O\n0.255445 0.531027 0.558956 O\n0.218136 0.893642 0.591757 O\n0.781864 0.106358 0.408243 O\n0.744555 0.468973 0.441044 O\n0.379890 0.910255 0.374610 O\n0.039409 0.721612 0.298806 O\n0.199523 0.350288 0.409195 O\n0.539409 0.278388 0.201194 O\n0.879890 0.089745 0.125390 O\n0.281864 0.893642 0.091757 O\n0.699523 0.649712 0.090805 O\n0.244555 0.531027 0.058956 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Na",
"Bi",
"O"
],
"chemical_system": "Bi-Na-O",
"density": 5.032046513419082,
"density_atomic": 0.056506370576143744,
"volume": 778.6732637642848,
"volume_molar": 10.657454546448024,
"formula_full": "Na16 Bi8 O20",
"formula_reduced": "Na4Bi2O5",
"formula_anonymous": "A2B4C5",
"energy": -224.07444821,
"energy_per_atom": -5.092601095681818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.33444821,
"band_gap": 2.6918,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.796000Z",
"spacegroup": 14
},
{
"id": "mp-971683",
"created_at": "2022-09-04T14:44:30.739489Z",
"structure_string": "C9 N12\n1.0\n2.357947 -4.084083 0.000000\n2.357947 4.084083 0.000000\n0.000000 0.000000 10.188959\nC N\n9 12\ndirect\n0.836721 0.971838 0.321840 C\n0.308024 0.444391 0.332977 C\n0.837705 0.446328 0.345024 C\n0.553672 0.391377 0.678358 C\n0.028162 0.864883 0.655174 C\n0.555609 0.863633 0.666311 C\n0.136367 0.691976 0.999644 C\n0.608623 0.162295 0.011691 C\n0.135117 0.163279 0.988507 C\n0.869030 0.025537 0.626964 N\n0.393484 0.551456 0.705562 N\n0.874630 0.544267 0.667063 N\n0.455733 0.330363 0.000396 N\n0.974463 0.843494 0.960298 N\n0.448544 0.842028 0.038896 N\n0.157972 0.606516 0.372229 N\n0.669637 0.125370 0.333730 N\n0.156506 0.130970 0.293631 N\n0.662670 0.621698 0.333804 N\n0.378302 0.040972 0.667137 N\n0.959028 0.337330 0.000470 N\n",
"nsites": 21,
"nelements": 2,
"elements": [
"C",
"N"
],
"chemical_system": "C-N",
"density": 2.336940872720853,
"density_atomic": 0.10701160693566814,
"volume": 196.24039486319003,
"volume_molar": 5.627558479352912,
"formula_full": "C9 N12",
"formula_reduced": "C3N4",
"formula_anonymous": "A3B4",
"energy": -180.54072234,
"energy_per_atom": -8.597177254285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.20872234,
"band_gap": 1.9701000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.441000Z",
"spacegroup": 144
},
{
"id": "mp-752446",
"created_at": "2022-09-04T14:44:14.716011Z",
"structure_string": "Rb1 N1 O3\n1.0\n3.561984 -3.080060 0.000000\n3.561984 3.080060 0.000000\n0.898645 0.000000 4.622438\nRb N O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 N\n0.206573 0.000000 0.793427 O\n0.793427 0.206573 0.000000 O\n0.000000 0.793427 0.206573 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Rb",
"N",
"O"
],
"chemical_system": "N-O-Rb",
"density": 2.4143959704481586,
"density_atomic": 0.04929669148744232,
"volume": 101.42668501949434,
"volume_molar": 12.216115480151565,
"formula_full": "Rb1 N1 O3",
"formula_reduced": "RbNO3",
"formula_anonymous": "ABC3",
"energy": -31.16299203,
"energy_per_atom": -6.232598406,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.101992030000005,
"band_gap": 2.9815,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.368000Z",
"spacegroup": 155
},
{
"id": "mp-1518751",
"created_at": "2022-09-04T14:44:06.431097Z",
"structure_string": "Na1 Pr1 Hf1 Zr1 O6\n1.0\n-0.000000 -4.132185 -4.132185\n4.132185 -0.000000 -4.132185\n4.132185 -4.132185 -0.000000\nNa Pr Hf Zr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751744 0.248256 0.248256 O\n0.248256 0.751744 0.751744 O\n0.751744 0.248256 0.751744 O\n0.248256 0.751744 0.248256 O\n0.751744 0.751744 0.248256 O\n0.248256 0.248256 0.751744 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Pr",
"Hf",
"Zr",
"O"
],
"chemical_system": "Hf-Na-O-Pr-Zr",
"density": 6.23209722100273,
"density_atomic": 0.07086482740922463,
"volume": 141.11372828515883,
"volume_molar": 8.4980673490162,
"formula_full": "Na1 Pr1 Hf1 Zr1 O6",
"formula_reduced": "NaPrHfZrO6",
"formula_anonymous": "ABCDE6",
"energy": -88.70471041,
"energy_per_atom": -8.870471041,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.58271041,
"band_gap": 2.7095,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.518000Z",
"spacegroup": 216
},
{
"id": "mp-1244899",
"created_at": "2022-09-04T14:44:02.483665Z",
"structure_string": "Ga50 As50\n1.0\n12.949785 0.509937 -0.287493\n0.525680 12.820328 -0.533180\n-0.323901 -0.480357 14.568327\nGa As\n50 50\ndirect\n0.951593 0.591938 0.223555 Ga\n0.819737 0.777886 0.658204 Ga\n0.507578 0.080402 0.528944 Ga\n0.232101 0.924538 0.947703 Ga\n0.273185 0.720255 0.888512 Ga\n0.728245 0.428556 0.307406 Ga\n0.894913 0.305273 0.535351 Ga\n0.638409 0.591378 0.095318 Ga\n0.361147 0.168653 0.629311 Ga\n0.742897 0.418018 0.737517 Ga\n0.829542 0.064593 0.523495 Ga\n0.857052 0.764285 0.178674 Ga\n0.669317 0.177726 0.621425 Ga\n0.066089 0.918748 0.442735 Ga\n0.624491 0.503276 0.610983 Ga\n0.305945 0.659397 0.359938 Ga\n0.536013 0.437006 0.257722 Ga\n0.529509 0.753751 0.513459 Ga\n0.940200 0.561560 0.627187 Ga\n0.822366 0.142854 0.360410 Ga\n0.355026 0.489934 0.802924 Ga\n0.012698 0.962318 0.243342 Ga\n0.130248 0.709436 0.452976 Ga\n0.267268 0.581021 0.188222 Ga\n0.047902 0.320953 0.012952 Ga\n0.630642 0.389759 0.061888 Ga\n0.385501 0.852458 0.808912 Ga\n0.678285 0.966850 0.626827 Ga\n0.360281 0.850795 0.349771 Ga\n0.664434 0.874799 0.466107 Ga\n0.577151 0.811642 0.906943 Ga\n0.569614 0.254701 0.762544 Ga\n0.837746 0.677193 0.396440 Ga\n0.540761 0.698298 0.334675 Ga\n0.859366 0.462896 0.444386 Ga\n0.249342 0.581611 0.009143 Ga\n0.478507 0.645957 0.841240 Ga\n0.733842 0.739710 0.022163 Ga\n0.123312 0.369987 0.349085 Ga\n0.136589 0.482882 0.588905 Ga\n0.166221 0.190631 0.633724 Ga\n0.167135 0.318735 0.881488 Ga\n0.300296 0.875204 0.643251 Ga\n0.173807 0.207067 0.108081 Ga\n0.886849 0.086989 0.710755 Ga\n0.935411 0.438121 0.868333 Ga\n0.795198 0.003330 0.840999 Ga\n0.899118 0.213876 0.016626 Ga\n0.431785 0.225347 0.426031 Ga\n0.664523 0.851940 0.197297 Ga\n0.817349 0.607522 0.762555 As\n0.399447 0.922463 0.511885 As\n0.332812 0.668907 0.609396 As\n0.898824 0.043008 0.101958 As\n0.835293 0.936200 0.297395 As\n0.306857 0.089778 0.017751 As\n0.464611 0.600476 0.187691 As\n0.131175 0.792785 0.220079 As\n0.993477 0.232335 0.390113 As\n0.548291 0.905904 0.326240 As\n0.880912 0.698113 0.905686 As\n0.271156 0.911438 0.199360 As\n0.516910 0.668543 0.667085 As\n0.323392 0.405919 0.942763 As\n0.617330 0.949298 0.785993 As\n0.161593 0.078320 0.238314 As\n0.734584 0.175901 0.934943 As\n0.906617 0.286668 0.705467 As\n0.577959 0.120358 0.184544 As\n0.227621 0.378538 0.205835 As\n0.153390 0.112605 0.410811 As\n0.019564 0.550052 0.382067 As\n0.053468 0.732192 0.613343 As\n0.864026 0.861897 0.449401 As\n0.712581 0.260567 0.475672 As\n0.321672 0.521194 0.486899 As\n0.020292 0.781011 0.076947 As\n0.794943 0.336887 0.153362 As\n0.676117 0.352406 0.883576 As\n0.085570 0.353265 0.720830 As\n0.522908 0.109095 0.858391 As\n0.756811 0.616992 0.537614 As\n0.403617 0.308537 0.257596 As\n0.480228 0.400752 0.528775 As\n0.360104 0.054124 0.774280 As\n0.942668 0.486156 0.071339 As\n0.042887 0.041281 0.601306 As\n0.484467 0.262452 0.100113 As\n0.717723 0.623203 0.266066 As\n0.762134 0.162511 0.196517 As\n0.040386 0.925901 0.977373 As\n0.042878 0.602826 0.983006 As\n0.219636 0.619315 0.731084 As\n0.210308 0.117710 0.868395 As\n0.945834 0.852683 0.834276 As\n0.768449 0.942261 0.007167 As\n0.238177 0.277561 0.470820 As\n0.419624 0.352266 0.680890 As\n0.116360 0.896896 0.697696 As\n0.593514 0.963380 0.066691 As\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"As"
],
"chemical_system": "As-Ga",
"density": 4.9823562279554565,
"density_atomic": 0.041487135408552145,
"volume": 2410.3857500700333,
"volume_molar": 14.51568227281992,
"formula_full": "Ga50 As50",
"formula_reduced": "GaAs",
"formula_anonymous": "AB",
"energy": -378.56236998,
"energy_per_atom": -3.7856236998000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.56236998,
"band_gap": 0.0034999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.252000Z",
"spacegroup": 1
},
{
"id": "mp-675209",
"created_at": "2022-09-04T14:47:46.614092Z",
"structure_string": "Dy4 Pb2 S8\n1.0\n-4.271017 4.271017 4.258918\n4.271017 -4.271017 4.258918\n4.271017 4.271017 -4.258918\nDy Pb S\n4 2 8\ndirect\n0.996462 0.375000 0.121462 Dy\n0.625000 0.746462 0.621462 Dy\n0.253538 0.875000 0.878538 Dy\n0.125000 0.003538 0.378538 Dy\n0.750000 0.250000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.505986 0.106501 0.745294 S\n0.010692 0.111207 0.754706 S\n0.356501 0.255986 0.245294 S\n0.239308 0.494014 0.600515 S\n0.888793 0.643499 0.899485 S\n0.361207 0.760692 0.254706 S\n0.893499 0.638793 0.399485 S\n0.744014 0.989308 0.100515 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Dy",
"Pb",
"S"
],
"chemical_system": "Dy-Pb-S",
"density": 7.058358999647691,
"density_atomic": 0.04505117949857122,
"volume": 310.75767950634906,
"volume_molar": 13.367332058844294,
"formula_full": "Dy4 Pb2 S8",
"formula_reduced": "Dy2PbS4",
"formula_anonymous": "AB2C4",
"energy": -84.83714113,
"energy_per_atom": -6.059795795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.81314113,
"band_gap": 2.0230999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.779000Z",
"spacegroup": 122
}
]
}