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=12124",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=12122",
"results": [
{
"id": "mp-799543",
"created_at": "2022-09-04T14:42:56.561895Z",
"structure_string": "Mn16 O8 F16\n1.0\n8.909514 0.000000 0.000000\n-2.904888 8.344051 0.000000\n-2.985995 -4.179801 7.295427\nMn O F\n16 8 16\ndirect\n0.719542 0.182067 0.045422 Mn\n0.960459 0.955573 0.038748 Mn\n0.535445 0.028935 0.491334 Mn\n0.490417 0.517479 0.996768 Mn\n0.995537 0.750559 0.263531 Mn\n0.458104 0.705744 0.750085 Mn\n0.360943 0.087348 0.688734 Mn\n0.288464 0.497681 0.231659 Mn\n0.265024 0.216994 0.502556 Mn\n0.769777 0.801831 0.474181 Mn\n0.649284 0.428714 0.807935 Mn\n0.685772 0.980284 0.269155 Mn\n0.012407 0.551166 0.482457 Mn\n0.529110 0.280660 0.248305 Mn\n0.939338 0.191104 0.764730 Mn\n0.283293 0.813756 0.978936 Mn\n0.787366 0.041961 0.478544 O\n0.195896 0.951717 0.043771 O\n0.462184 0.008475 0.268514 O\n0.558836 0.296124 0.463961 O\n0.995040 0.220988 0.023636 O\n0.771697 0.554237 0.491733 O\n0.454163 0.727249 0.008983 O\n0.487251 0.485356 0.266735 O\n0.235754 0.696979 0.261371 F\n0.300555 0.241997 0.227904 F\n0.000770 0.057055 0.219138 F\n0.168765 0.693628 0.779324 F\n0.511288 0.478859 0.733134 F\n0.565438 0.303685 0.990573 F\n0.225381 0.449265 0.501589 F\n0.814419 0.306304 0.232689 F\n0.993912 0.958641 0.777699 F\n0.047226 0.802288 0.954455 F\n0.403588 0.672972 0.543756 F\n0.716075 0.756165 0.755412 F\n0.553105 0.003202 0.730998 F\n0.844772 0.091067 0.940057 F\n0.160254 0.872794 0.557263 F\n0.803349 0.339097 0.714223 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.013866681139321,
"density_atomic": 0.07375276567506618,
"volume": 542.3525427673951,
"volume_molar": 8.165308385222932,
"formula_full": "Mn16 O8 F16",
"formula_reduced": "Mn2OF2",
"formula_anonymous": "AB2C2",
"energy": -245.87745845,
"energy_per_atom": -6.14693646125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.30145845,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 74.1122533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.634000Z",
"spacegroup": 1
},
{
"id": "mp-705869",
"created_at": "2022-09-04T14:45:17.821682Z",
"structure_string": "Mn20 Cu10 O40\n1.0\n3.000181 5.225267 0.000000\n-3.000181 5.225267 0.000000\n0.000000 3.859735 24.580148\nMn Cu O\n20 10 40\ndirect\n0.004477 0.004477 0.999732 Mn\n0.404510 0.404510 0.799525 Mn\n0.376858 0.873640 0.875184 Mn\n0.873640 0.376858 0.875184 Mn\n0.804580 0.804580 0.599395 Mn\n0.674875 0.674875 0.974787 Mn\n0.777041 0.273676 0.675163 Mn\n0.075134 0.075134 0.774636 Mn\n0.273676 0.777041 0.675163 Mn\n0.203950 0.203950 0.400317 Mn\n0.177318 0.673523 0.475142 Mn\n0.673523 0.177318 0.475142 Mn\n0.475276 0.475276 0.574512 Mn\n0.577012 0.073729 0.274160 Mn\n0.878216 0.878216 0.374285 Mn\n0.073729 0.577012 0.274160 Mn\n0.074314 0.074314 0.274344 Mn\n0.974909 0.475047 0.075961 Mn\n0.272689 0.272689 0.174720 Mn\n0.475047 0.974909 0.075961 Mn\n0.347316 0.347316 0.950964 Cu\n0.747483 0.747483 0.750297 Cu\n0.874056 0.874056 0.875203 Cu\n0.147303 0.147303 0.550387 Cu\n0.274348 0.274348 0.675122 Cu\n0.551073 0.551073 0.350249 Cu\n0.599049 0.599049 0.198904 Cu\n0.674827 0.674827 0.474885 Cu\n0.948015 0.948015 0.149709 Cu\n0.474178 0.474178 0.076121 Cu\n0.533563 0.533563 0.923451 O\n0.532489 0.988743 0.923923 O\n0.714289 0.714289 0.832614 O\n0.988743 0.532489 0.923923 O\n0.933951 0.933951 0.723347 O\n0.764019 0.215907 0.826382 O\n0.035690 0.035690 0.916872 O\n0.215907 0.764019 0.826382 O\n0.114722 0.114722 0.632689 O\n0.932740 0.388357 0.723710 O\n0.388357 0.932740 0.723710 O\n0.213260 0.213260 0.826876 O\n0.333706 0.333706 0.523092 O\n0.163439 0.615479 0.626464 O\n0.615479 0.163439 0.626464 O\n0.515936 0.515936 0.432410 O\n0.435107 0.435107 0.716776 O\n0.332129 0.788397 0.523799 O\n0.788397 0.332129 0.523799 O\n0.613311 0.613311 0.627049 O\n0.739924 0.739924 0.320581 O\n0.564726 0.017625 0.425503 O\n0.833822 0.833822 0.516614 O\n0.017625 0.564726 0.425503 O\n0.921893 0.921893 0.231142 O\n0.747862 0.193060 0.322968 O\n0.193060 0.747862 0.322968 O\n0.013970 0.013970 0.428161 O\n0.135044 0.135044 0.122352 O\n0.955244 0.402438 0.226521 O\n0.228872 0.228872 0.317282 O\n0.130501 0.589263 0.124471 O\n0.402438 0.955244 0.226521 O\n0.315991 0.315991 0.033244 O\n0.589263 0.130501 0.124471 O\n0.409516 0.409516 0.228269 O\n0.364642 0.815812 0.026916 O\n0.633734 0.633734 0.118317 O\n0.815812 0.364642 0.026916 O\n0.812403 0.812403 0.028236 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O",
"density": 5.115586100248642,
"density_atomic": 0.09082964308213051,
"volume": 770.6735116938002,
"volume_molar": 6.6301490963193865,
"formula_full": "Mn20 Cu10 O40",
"formula_reduced": "Mn2CuO4",
"formula_anonymous": "AB2C4",
"energy": -537.60473789,
"energy_per_atom": -7.680067684142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -476.76473789,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 74.2265346,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.349000Z",
"spacegroup": 8
},
{
"id": "mp-553893",
"created_at": "2022-09-04T14:47:25.360920Z",
"structure_string": "Eu12 Mo20 O78\n1.0\n11.918077 -0.003215 -1.296114\n-5.472848 10.587185 -1.296114\n-0.016997 -0.027912 14.269646\nEu Mo O\n12 20 78\ndirect\n0.711067 0.030441 0.357485 Eu\n0.059495 0.758964 0.412638 Eu\n0.940505 0.241036 0.587362 Eu\n0.478979 0.361348 0.415312 Eu\n0.638652 0.521021 0.084688 Eu\n0.521021 0.638652 0.584688 Eu\n0.030441 0.711067 0.857485 Eu\n0.241036 0.940505 0.087362 Eu\n0.758964 0.059495 0.912638 Eu\n0.969559 0.288933 0.142515 Eu\n0.361348 0.478979 0.915312 Eu\n0.288933 0.969559 0.642515 Eu\n0.741232 0.432861 0.661765 Mo\n0.893273 0.937437 0.136199 Mo\n0.106727 0.062563 0.863801 Mo\n0.996967 0.619324 0.118028 Mo\n0.687403 0.684153 0.360866 Mo\n0.432861 0.741232 0.161765 Mo\n0.383283 0.819494 0.861595 Mo\n0.616717 0.180506 0.138405 Mo\n0.003033 0.380676 0.881972 Mo\n0.684153 0.687403 0.860866 Mo\n0.312597 0.315847 0.639134 Mo\n0.315847 0.312597 0.139134 Mo\n0.258768 0.567139 0.338235 Mo\n0.937437 0.893273 0.636199 Mo\n0.619324 0.996967 0.618028 Mo\n0.819494 0.383283 0.361595 Mo\n0.380676 0.003033 0.381972 Mo\n0.062563 0.106727 0.363801 Mo\n0.567139 0.258768 0.838235 Mo\n0.180506 0.616717 0.638405 Mo\n0.023866 0.704079 0.235410 O\n0.871994 0.582174 0.706315 O\n0.630684 0.616764 0.236189 O\n0.706988 0.844197 0.888263 O\n0.295921 0.976134 0.264590 O\n0.416027 0.416689 0.064251 O\n0.058914 0.465131 0.582054 O\n0.155803 0.293012 0.611737 O\n0.265558 0.827001 0.928886 O\n0.327120 0.608184 0.642876 O\n0.961497 0.127721 0.441950 O\n0.023371 0.145281 0.241051 O\n0.726770 0.067196 0.535380 O\n0.643232 0.145307 0.257479 O\n0.688303 0.833067 0.384835 O\n0.734442 0.172999 0.071114 O\n0.559056 0.344487 0.943656 O\n0.494231 0.943903 0.378919 O\n0.220831 0.221930 0.905276 O\n0.221930 0.220831 0.405276 O\n0.440944 0.655513 0.056344 O\n0.172999 0.734442 0.571114 O\n0.293012 0.155803 0.111737 O\n0.616764 0.630684 0.736189 O\n0.505768 0.056097 0.621081 O\n0.932804 0.273230 0.964620 O\n0.943903 0.494231 0.878919 O\n0.417826 0.128006 0.793685 O\n0.391816 0.672880 0.857124 O\n0.369316 0.383236 0.763811 O\n0.127721 0.961497 0.941950 O\n0.833067 0.688303 0.884835 O\n0.372149 0.627851 0.250000 O\n0.830745 0.533021 0.075692 O\n0.938936 0.041401 0.635617 O\n0.533021 0.830745 0.575692 O\n0.854693 0.356768 0.242521 O\n0.166933 0.311697 0.115165 O\n0.582174 0.871994 0.206315 O\n0.311697 0.166933 0.615165 O\n0.827001 0.265558 0.428886 O\n0.778070 0.779169 0.594724 O\n0.872279 0.038503 0.058050 O\n0.976629 0.854719 0.758949 O\n0.383236 0.369316 0.263811 O\n0.779169 0.778070 0.094725 O\n0.145307 0.643232 0.757479 O\n0.608184 0.327120 0.142876 O\n0.056097 0.505768 0.121081 O\n0.655513 0.440944 0.556344 O\n0.203394 0.678193 0.367068 O\n0.583311 0.583973 0.435749 O\n0.672880 0.391816 0.357124 O\n0.976134 0.295921 0.764590 O\n0.038503 0.872279 0.558050 O\n0.061064 0.958599 0.364383 O\n0.704079 0.023866 0.735410 O\n0.344487 0.559056 0.443656 O\n0.627851 0.372149 0.750000 O\n0.067196 0.726770 0.035380 O\n0.796606 0.321807 0.632932 O\n0.534869 0.941086 0.917946 O\n0.465131 0.058914 0.082054 O\n0.583973 0.583311 0.935749 O\n0.958599 0.061064 0.864383 O\n0.678193 0.203394 0.867068 O\n0.356768 0.854693 0.742521 O\n0.128006 0.417826 0.293685 O\n0.466979 0.169255 0.424308 O\n0.416689 0.416027 0.564251 O\n0.854719 0.976629 0.258949 O\n0.844197 0.706988 0.388263 O\n0.145281 0.023371 0.741051 O\n0.941086 0.534869 0.417946 O\n0.273230 0.932804 0.464620 O\n0.169255 0.466979 0.924308 O\n0.041401 0.938936 0.135617 O\n0.321807 0.796606 0.132932 O\n",
"nsites": 110,
"nelements": 3,
"elements": [
"Eu",
"Mo",
"O"
],
"chemical_system": "Eu-Mo-O",
"density": 4.605177581586852,
"density_atomic": 0.06113099572381429,
"volume": 1799.414498284513,
"volume_molar": 9.851206722049197,
"formula_full": "Eu12 Mo20 O78",
"formula_reduced": "Eu6Mo10O39",
"formula_anonymous": "A6B10C39",
"energy": -983.96462663,
"energy_per_atom": -8.945132969363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -866.33862663,
"band_gap": 0.0981999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 74.2501183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.513000Z",
"spacegroup": 15
},
{
"id": "mp-1219344",
"created_at": "2022-09-04T14:39:23.856459Z",
"structure_string": "Sm4 Fe34 C3\n1.0\n4.339309 2.504750 4.133676\n-4.327930 2.488585 4.131536\n-0.016538 -10.015347 8.282524\nSm Fe C\n4 34 3\ndirect\n0.665841 0.650495 0.326354 Sm\n0.662259 0.661919 0.823884 Sm\n0.334159 0.349505 0.173646 Sm\n0.337741 0.338081 0.676116 Sm\n0.340812 0.344246 0.428612 Fe\n0.342638 0.342042 0.925803 Fe\n0.341478 0.854752 0.171360 Fe\n0.341760 0.849916 0.671822 Fe\n0.853135 0.342296 0.171000 Fe\n0.849108 0.342142 0.672036 Fe\n0.659188 0.655754 0.071388 Fe\n0.657362 0.657958 0.574197 Fe\n0.658522 0.145248 0.328640 Fe\n0.658240 0.150084 0.828178 Fe\n0.146865 0.657704 0.329000 Fe\n0.150892 0.657858 0.827964 Fe\n0.903113 0.904096 0.452459 Fe\n0.905854 0.905341 0.950631 Fe\n0.096887 0.095904 0.047541 Fe\n0.094146 0.094659 0.549369 Fe\n0.000000 0.000000 0.250000 Fe\n0.000000 0.000000 0.750000 Fe\n0.000988 0.500544 0.999300 Fe\n0.999012 0.499456 0.500700 Fe\n0.501168 0.998263 0.998772 Fe\n0.498832 0.001737 0.501228 Fe\n0.285233 0.716435 0.999341 Fe\n0.285251 0.715756 0.500293 Fe\n0.713790 0.000644 0.141960 Fe\n0.712587 0.000516 0.644204 Fe\n0.001716 0.285042 0.357790 Fe\n0.998547 0.287603 0.856238 Fe\n0.286210 0.999356 0.358040 Fe\n0.287413 0.999484 0.855796 Fe\n0.998284 0.714958 0.142210 Fe\n0.001453 0.712397 0.643762 Fe\n0.714767 0.283565 0.500659 Fe\n0.714749 0.284244 0.999707 Fe\n0.499185 0.499740 0.998570 C\n0.500815 0.500260 0.501430 C\n0.500000 0.000000 0.250000 C\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Sm",
"Fe",
"C"
],
"chemical_system": "C-Fe-Sm",
"density": 7.828609396554311,
"density_atomic": 0.07621413522421742,
"volume": 537.9579507053443,
"volume_molar": 7.901606102704206,
"formula_full": "Sm4 Fe34 C3",
"formula_reduced": "Sm4Fe34C3",
"formula_anonymous": "A3B4C34",
"energy": -335.37017614,
"energy_per_atom": -8.179760393658537,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.37017614,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 74.2519417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.640000Z",
"spacegroup": 2
},
{
"id": "mp-685705",
"created_at": "2022-09-04T14:45:19.294559Z",
"structure_string": "Mn17 Nb31 N48\n1.0\n2.668312 -4.621652 0.000000\n2.668312 4.621652 0.000000\n0.000000 0.000000 40.370088\nMn Nb N\n17 31 48\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.251172 Mn\n0.000000 0.000000 0.874023 Mn\n0.333333 0.666667 0.000000 Mn\n0.000000 0.000000 0.125977 Mn\n0.333333 0.666667 0.250764 Mn\n0.333333 0.666667 0.374569 Mn\n0.000000 0.000000 0.374514 Mn\n0.333333 0.666667 0.625431 Mn\n0.333333 0.666667 0.749236 Mn\n0.000000 0.000000 0.625486 Mn\n0.000000 0.000000 0.748828 Mn\n0.666667 0.333333 0.874379 Mn\n0.000000 0.000000 0.500000 Mn\n0.666667 0.333333 0.125621 Mn\n0.666667 0.333333 0.374374 Mn\n0.666667 0.333333 0.625626 Mn\n0.000167 0.669052 0.063033 Nb\n0.003140 0.670475 0.313712 Nb\n0.999868 0.669066 0.563631 Nb\n0.000189 0.669219 0.811938 Nb\n0.330948 0.999833 0.936967 Nb\n0.330781 0.999811 0.188062 Nb\n0.330934 0.000132 0.436369 Nb\n0.000167 0.331115 0.936967 Nb\n0.000189 0.330970 0.188062 Nb\n0.999868 0.330803 0.436369 Nb\n0.333333 0.666667 0.874322 Nb\n0.333333 0.666667 0.125678 Nb\n0.333333 0.666667 0.500000 Nb\n0.330948 0.331115 0.063033 Nb\n0.329525 0.332665 0.313712 Nb\n0.330934 0.330803 0.563631 Nb\n0.330781 0.330970 0.811938 Nb\n0.329525 0.996860 0.686288 Nb\n0.668885 0.669052 0.936967 Nb\n0.669197 0.669066 0.436369 Nb\n0.669030 0.669219 0.188062 Nb\n0.667335 0.670475 0.686288 Nb\n0.666667 0.333333 0.000000 Nb\n0.666667 0.333333 0.251133 Nb\n0.666667 0.333333 0.500000 Nb\n0.666667 0.333333 0.748867 Nb\n0.668885 0.999833 0.063033 Nb\n0.667335 0.996860 0.313712 Nb\n0.669197 0.000132 0.563631 Nb\n0.669030 0.999811 0.811938 Nb\n0.003140 0.332665 0.686288 Nb\n0.996550 0.665027 0.904277 N\n0.998614 0.660730 0.404293 N\n0.996392 0.663922 0.155367 N\n0.002391 0.666408 0.220464 N\n0.001965 0.666177 0.969597 N\n0.000830 0.671864 0.469228 N\n0.999298 0.659791 0.654220 N\n0.999156 0.667531 0.719134 N\n0.002391 0.335983 0.779536 N\n0.000830 0.328966 0.530772 N\n0.334973 0.331524 0.904277 N\n0.336078 0.332470 0.155367 N\n0.339270 0.337883 0.404293 N\n0.340209 0.339508 0.654220 N\n0.333823 0.335788 0.969597 N\n0.333592 0.335983 0.220464 N\n0.328136 0.328966 0.469228 N\n0.332469 0.331625 0.719134 N\n0.671034 0.999170 0.469228 N\n0.668476 0.003450 0.904277 N\n0.667530 0.003608 0.155367 N\n0.662117 0.001386 0.404293 N\n0.333823 0.998035 0.030403 N\n0.332469 0.000844 0.280866 N\n0.334973 0.003450 0.095723 N\n0.328136 0.999170 0.530772 N\n0.340209 0.000702 0.345780 N\n0.333592 0.997609 0.779536 N\n0.339270 0.001386 0.595707 N\n0.336078 0.003608 0.844633 N\n0.664212 0.666177 0.030403 N\n0.668476 0.665027 0.095723 N\n0.668375 0.667531 0.280866 N\n0.660492 0.659791 0.345780 N\n0.664017 0.666408 0.779536 N\n0.662117 0.660730 0.595707 N\n0.671034 0.671864 0.530772 N\n0.667530 0.663922 0.844633 N\n0.664017 0.997609 0.220464 N\n0.664212 0.998035 0.969597 N\n0.668375 0.000844 0.719134 N\n0.660492 0.000702 0.654220 N\n0.001965 0.335788 0.030403 N\n0.996550 0.331524 0.095723 N\n0.999298 0.339508 0.345780 N\n0.999156 0.331625 0.280866 N\n0.998614 0.337883 0.595707 N\n0.996392 0.332470 0.844633 N\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Mn",
"Nb",
"N"
],
"chemical_system": "Mn-N-Nb",
"density": 7.482044210771269,
"density_atomic": 0.0964156849671564,
"volume": 995.6886167712443,
"volume_molar": 6.246017711798052,
"formula_full": "Mn17 Nb31 N48",
"formula_reduced": "Mn17Nb31N48",
"formula_anonymous": "A17B31C48",
"energy": -951.83603989,
"energy_per_atom": -9.914958748854167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -934.50803989,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 74.4141541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.066000Z",
"spacegroup": 149
},
{
"id": "mp-1213007",
"created_at": "2022-09-04T14:43:21.822477Z",
"structure_string": "Er4 Fe34 H6\n1.0\n4.261541 -7.381205 0.000000\n4.261541 7.381205 0.000000\n0.000000 0.000000 8.190593\nEr Fe H\n4 34 6\ndirect\n0.333333 0.666667 0.250000 Er\n0.666667 0.333333 0.750000 Er\n0.000000 0.000000 0.250000 Er\n0.000000 0.000000 0.750000 Er\n0.377483 0.048953 0.250000 Fe\n0.622517 0.951047 0.750000 Fe\n0.951047 0.328531 0.250000 Fe\n0.048953 0.377483 0.750000 Fe\n0.048953 0.671469 0.750000 Fe\n0.951047 0.622517 0.250000 Fe\n0.671469 0.622517 0.250000 Fe\n0.328531 0.951047 0.750000 Fe\n0.328531 0.377483 0.750000 Fe\n0.671469 0.048953 0.250000 Fe\n0.622517 0.671469 0.750000 Fe\n0.377483 0.328531 0.250000 Fe\n0.333333 0.666667 0.604129 Fe\n0.666667 0.333333 0.395871 Fe\n0.666667 0.333333 0.104129 Fe\n0.333333 0.666667 0.895871 Fe\n0.166774 0.333547 0.018020 Fe\n0.833226 0.666453 0.981980 Fe\n0.666453 0.833226 0.018020 Fe\n0.833226 0.666453 0.518020 Fe\n0.333547 0.166774 0.981980 Fe\n0.166774 0.333547 0.481980 Fe\n0.166774 0.833226 0.018020 Fe\n0.333547 0.166774 0.518020 Fe\n0.833226 0.166774 0.981980 Fe\n0.666453 0.833226 0.481980 Fe\n0.833226 0.166774 0.518020 Fe\n0.166774 0.833226 0.481980 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.164754 0.329508 0.250000 H\n0.835246 0.670492 0.750000 H\n0.670492 0.835246 0.250000 H\n0.329508 0.164754 0.750000 H\n0.164754 0.835246 0.250000 H\n0.835246 0.164754 0.750000 H\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Er",
"Fe",
"H"
],
"chemical_system": "Er-Fe-H",
"density": 8.294437053843065,
"density_atomic": 0.08539125502266097,
"volume": 515.2752467254799,
"volume_molar": 7.052409240737656,
"formula_full": "Er4 Fe34 H6",
"formula_reduced": "Er2Fe17H3",
"formula_anonymous": "A2B3C17",
"energy": -330.55384427,
"energy_per_atom": -7.512587369772728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.47984427,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 74.5534853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.027000Z",
"spacegroup": 194
},
{
"id": "mp-1212422",
"created_at": "2022-09-04T14:48:28.706631Z",
"structure_string": "Ho4 Fe34 H6\n1.0\n4.274085 -7.402932 0.000000\n4.274085 7.402932 0.000000\n0.000000 0.000000 8.171965\nHo Fe H\n4 34 6\ndirect\n0.333333 0.666667 0.250000 Ho\n0.666667 0.333333 0.750000 Ho\n0.000000 0.000000 0.250000 Ho\n0.000000 0.000000 0.750000 Ho\n0.377478 0.048862 0.250000 Fe\n0.622522 0.951138 0.750000 Fe\n0.951138 0.328616 0.250000 Fe\n0.048862 0.377478 0.750000 Fe\n0.048862 0.671384 0.750000 Fe\n0.951138 0.622522 0.250000 Fe\n0.671384 0.622522 0.250000 Fe\n0.328616 0.951138 0.750000 Fe\n0.328616 0.377478 0.750000 Fe\n0.671384 0.048862 0.250000 Fe\n0.622522 0.671384 0.750000 Fe\n0.377478 0.328616 0.250000 Fe\n0.333333 0.666667 0.604166 Fe\n0.666667 0.333333 0.395834 Fe\n0.666667 0.333333 0.104166 Fe\n0.333333 0.666667 0.895834 Fe\n0.166764 0.333527 0.017041 Fe\n0.833236 0.666473 0.982959 Fe\n0.666473 0.833236 0.017041 Fe\n0.833236 0.666473 0.517041 Fe\n0.333527 0.166764 0.982959 Fe\n0.166764 0.333527 0.482959 Fe\n0.166764 0.833236 0.017041 Fe\n0.333527 0.166764 0.517041 Fe\n0.833236 0.166764 0.982959 Fe\n0.666473 0.833236 0.482959 Fe\n0.833236 0.166764 0.517041 Fe\n0.166764 0.833236 0.482959 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.164755 0.329511 0.250000 H\n0.835245 0.670489 0.750000 H\n0.670489 0.835245 0.250000 H\n0.329511 0.164755 0.750000 H\n0.164755 0.835245 0.250000 H\n0.835245 0.164755 0.750000 H\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ho",
"Fe",
"H"
],
"chemical_system": "Fe-H-Ho",
"density": 8.234708104878276,
"density_atomic": 0.08508426819918487,
"volume": 517.1343766746005,
"volume_molar": 7.077854564021147,
"formula_full": "Ho4 Fe34 H6",
"formula_reduced": "Ho2Fe17H3",
"formula_anonymous": "A2B3C17",
"energy": -330.52030694,
"energy_per_atom": -7.511825157727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.44630694,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 74.7977551,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:15.132000Z",
"spacegroup": 194
},
{
"id": "mp-1224658",
"created_at": "2022-09-04T14:44:27.371390Z",
"structure_string": "Ho4 Fe34 C2\n1.0\n0.000000 0.000000 -8.249865\n-4.257029 -7.373371 0.000000\n-4.281747 7.387642 0.000000\nHo Fe C\n4 34 2\ndirect\n0.750000 0.331108 0.662218 Ho\n0.250000 0.666810 0.333621 Ho\n0.750000 0.003078 0.006214 Ho\n0.250000 0.999534 0.999061 Ho\n0.750000 0.949848 0.620488 Fe\n0.750000 0.671798 0.050681 Fe\n0.750000 0.371539 0.329137 Fe\n0.750000 0.670600 0.620437 Fe\n0.750000 0.378925 0.050751 Fe\n0.750000 0.957608 0.329127 Fe\n0.250000 0.040490 0.368985 Fe\n0.250000 0.327830 0.959180 Fe\n0.250000 0.629675 0.671569 Fe\n0.250000 0.328496 0.368982 Fe\n0.250000 0.631343 0.959168 Fe\n0.250000 0.041883 0.671569 Fe\n0.393201 0.332891 0.665795 Fe\n0.605395 0.666881 0.333735 Fe\n0.894605 0.666881 0.333735 Fe\n0.106799 0.332891 0.665795 Fe\n0.518761 0.666230 0.832749 Fe\n0.518212 0.166025 0.332041 Fe\n0.518743 0.166513 0.832752 Fe\n0.481247 0.334443 0.168224 Fe\n0.480196 0.832187 0.664379 Fe\n0.481251 0.833775 0.168210 Fe\n0.018753 0.334443 0.168224 Fe\n0.019804 0.832187 0.664379 Fe\n0.018749 0.833775 0.168210 Fe\n0.981239 0.666230 0.832749 Fe\n0.981788 0.166025 0.332041 Fe\n0.981257 0.166513 0.832752 Fe\n0.498052 0.997957 0.498336 Fe\n0.496367 0.501657 0.003300 Fe\n0.498060 0.500384 0.498344 Fe\n0.001948 0.997957 0.498336 Fe\n0.003633 0.501657 0.003300 Fe\n0.001940 0.500384 0.498344 Fe\n0.750000 0.165247 0.834514 C\n0.750000 0.669301 0.834565 C\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ho",
"Fe",
"C"
],
"chemical_system": "C-Fe-Ho",
"density": 8.248166498484915,
"density_atomic": 0.07693652686843978,
"volume": 519.9090942641504,
"volume_molar": 7.827414370157057,
"formula_full": "Ho4 Fe34 C2",
"formula_reduced": "Ho2Fe17C",
"formula_anonymous": "AB2C17",
"energy": -326.4353629,
"energy_per_atom": -8.1608840725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.4353629,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 74.9168323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.588000Z",
"spacegroup": 38
},
{
"id": "mp-1219455",
"created_at": "2022-09-04T14:43:11.688857Z",
"structure_string": "Sm4 Zr1 Fe33\n1.0\n4.281381 2.479324 4.168784\n-4.281381 2.479324 4.168784\n0.000000 -9.972870 8.370946\nSm Zr Fe\n4 1 33\ndirect\n0.650797 0.650797 0.321075 Sm\n0.658442 0.658442 0.830610 Sm\n0.341402 0.341402 0.167787 Sm\n0.341018 0.341018 0.675045 Sm\n0.906144 0.906144 0.451915 Zr\n0.845594 0.342825 0.168026 Fe\n0.845273 0.338926 0.672558 Fe\n0.339788 0.339788 0.421039 Fe\n0.341832 0.341832 0.921984 Fe\n0.342825 0.845594 0.168026 Fe\n0.338926 0.845273 0.672558 Fe\n0.164367 0.653240 0.325641 Fe\n0.154667 0.657901 0.830633 Fe\n0.658831 0.658831 0.076836 Fe\n0.655567 0.655567 0.583995 Fe\n0.653240 0.164367 0.325641 Fe\n0.657901 0.154667 0.830633 Fe\n0.005316 0.005316 0.244322 Fe\n0.997206 0.997206 0.751982 Fe\n0.003562 0.487919 0.502397 Fe\n0.000591 0.500188 0.999571 Fe\n0.500188 0.000591 0.999571 Fe\n0.487919 0.003562 0.502397 Fe\n0.308428 0.692871 0.500893 Fe\n0.292851 0.707143 0.000135 Fe\n0.709874 0.001729 0.143983 Fe\n0.702159 0.002593 0.648855 Fe\n0.999079 0.302021 0.350560 Fe\n0.997180 0.289762 0.856305 Fe\n0.302021 0.999079 0.350560 Fe\n0.289762 0.997180 0.856305 Fe\n0.001729 0.709874 0.143983 Fe\n0.002593 0.702159 0.648855 Fe\n0.707143 0.292851 0.000135 Fe\n0.692871 0.308428 0.500893 Fe\n0.903896 0.903896 0.950937 Fe\n0.096879 0.096879 0.046364 Fe\n0.102140 0.102140 0.556993 Fe\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Sm",
"Zr",
"Fe"
],
"chemical_system": "Fe-Sm-Zr",
"density": 7.888907728892295,
"density_atomic": 0.07119989739868747,
"volume": 533.7086342585167,
"volume_molar": 8.458075053505647,
"formula_full": "Sm4 Zr1 Fe33",
"formula_reduced": "Sm4ZrFe33",
"formula_anonymous": "AB4C33",
"energy": -306.56292814,
"energy_per_atom": -8.067445477368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.56292814,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 74.9564261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.747000Z",
"spacegroup": 8
},
{
"id": "mp-30640",
"created_at": "2022-09-04T14:40:23.408786Z",
"structure_string": "Tm4 Fe34\n1.0\n4.202297 -7.278592 0.000000\n4.202297 7.278592 0.000000\n0.000000 0.000000 8.257652\nTm Fe\n4 34\ndirect\n0.000000 0.000000 0.250000 Tm\n0.000000 0.000000 0.750000 Tm\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n0.333333 0.666667 0.106812 Fe\n0.666667 0.333333 0.606812 Fe\n0.666667 0.333333 0.893188 Fe\n0.333333 0.666667 0.393188 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.329212 0.964140 0.250000 Fe\n0.365072 0.329212 0.750000 Fe\n0.964140 0.634928 0.750000 Fe\n0.035860 0.365072 0.250000 Fe\n0.634928 0.670788 0.250000 Fe\n0.365072 0.035860 0.750000 Fe\n0.670788 0.634928 0.750000 Fe\n0.670788 0.035860 0.750000 Fe\n0.964140 0.329212 0.750000 Fe\n0.035860 0.670788 0.250000 Fe\n0.634928 0.964140 0.250000 Fe\n0.329212 0.365072 0.250000 Fe\n0.165661 0.331323 0.985591 Fe\n0.834339 0.165661 0.485591 Fe\n0.331323 0.165661 0.485591 Fe\n0.668677 0.834339 0.985591 Fe\n0.165661 0.834339 0.985591 Fe\n0.834339 0.668677 0.014409 Fe\n0.834339 0.165661 0.014409 Fe\n0.834339 0.668677 0.485591 Fe\n0.331323 0.165661 0.014409 Fe\n0.668677 0.834339 0.514409 Fe\n0.165661 0.331323 0.514409 Fe\n0.165661 0.834339 0.514409 Fe\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Tm",
"Fe"
],
"chemical_system": "Fe-Tm",
"density": 8.462831786577281,
"density_atomic": 0.07522512280850153,
"volume": 505.15038834480237,
"volume_molar": 8.005491430476482,
"formula_full": "Tm4 Fe34",
"formula_reduced": "Tm2Fe17",
"formula_anonymous": "A2B17",
"energy": -306.75710664,
"energy_per_atom": -8.072555437894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.75710664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 74.9820045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.707000Z",
"spacegroup": 194
},
{
"id": "mp-1329603",
"created_at": "2022-09-04T14:43:15.337929Z",
"structure_string": "Co25 Ru5 O40\n1.0\n-5.973115 0.000000 0.000000\n2.966457 5.257618 0.000000\n-0.018222 -3.199772 -24.455267\nCo Ru O\n25 5 40\ndirect\n0.512640 0.979020 0.073670 Co\n0.000000 0.000000 0.000000 Co\n0.197916 0.301928 0.098938 Co\n0.112980 0.357926 0.872959 Co\n0.500000 0.500000 0.000000 Co\n0.802084 0.698072 0.901062 Co\n0.714538 0.754451 0.673583 Co\n0.100565 0.904765 0.800295 Co\n0.487360 0.020980 0.926330 Co\n0.402044 0.103571 0.700289 Co\n0.312125 0.150643 0.473123 Co\n0.602304 0.903595 0.800604 Co\n0.701211 0.301650 0.600440 Co\n0.088713 0.452905 0.727223 Co\n0.200846 0.302221 0.600255 Co\n0.911287 0.547095 0.272777 Co\n0.000000 0.500000 0.500000 Co\n0.298789 0.698350 0.399560 Co\n0.397696 0.096405 0.199396 Co\n0.799154 0.697779 0.399745 Co\n0.687875 0.849357 0.526877 Co\n0.597956 0.896429 0.299711 Co\n0.899435 0.095235 0.199705 Co\n0.285462 0.245549 0.326417 Co\n0.887020 0.642074 0.127041 Co\n0.000000 0.500000 0.000000 Ru\n0.201573 0.802681 0.600149 Ru\n0.599112 0.403216 0.800004 Ru\n0.400888 0.596784 0.199996 Ru\n0.798427 0.197319 0.399851 Ru\n0.861178 0.170691 0.046946 O\n0.141934 0.357805 0.953602 O\n0.333783 0.170564 0.046323 O\n0.327061 0.633604 0.046975 O\n0.672939 0.366396 0.953025 O\n0.464227 0.544537 0.847403 O\n0.666217 0.829436 0.953677 O\n0.858066 0.642195 0.046398 O\n0.741416 0.732813 0.754349 O\n0.927683 0.550408 0.846511 O\n0.931030 0.017279 0.846244 O\n0.138822 0.829309 0.953054 O\n0.272450 0.794353 0.753702 O\n0.066376 0.945476 0.647787 O\n0.458785 0.071595 0.845553 O\n0.271107 0.258057 0.754271 O\n0.342124 0.131265 0.553999 O\n0.528463 0.945494 0.646798 O\n0.736143 0.262365 0.752851 O\n0.530484 0.413578 0.647432 O\n0.871225 0.190750 0.552974 O\n0.663452 0.341055 0.446988 O\n0.874871 0.658833 0.553774 O\n0.060589 0.473884 0.646449 O\n0.939411 0.526116 0.353551 O\n0.125129 0.341167 0.446226 O\n0.336548 0.658945 0.553012 O\n0.128775 0.809250 0.447026 O\n0.263857 0.737635 0.247149 O\n0.469516 0.586422 0.352568 O\n0.657876 0.868735 0.446001 O\n0.471537 0.054506 0.353202 O\n0.541215 0.928405 0.154447 O\n0.728893 0.741943 0.245729 O\n0.727550 0.205647 0.246298 O\n0.933624 0.054524 0.352213 O\n0.068970 0.982721 0.153756 O\n0.072317 0.449592 0.153489 O\n0.258584 0.267187 0.245651 O\n0.535773 0.455463 0.152597 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Co",
"Ru",
"O"
],
"chemical_system": "Co-O-Ru",
"density": 5.6619393653767425,
"density_atomic": 0.09114560381580074,
"volume": 768.0019339327148,
"volume_molar": 6.607165357278614,
"formula_full": "Co25 Ru5 O40",
"formula_reduced": "Co5RuO8",
"formula_anonymous": "AB5C8",
"energy": -501.2112207,
"energy_per_atom": -7.160160295714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -432.7812207,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 74.992714,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.195000Z",
"spacegroup": 2
},
{
"id": "mp-697835",
"created_at": "2022-09-04T14:40:34.580820Z",
"structure_string": "Ca10 V5 Fe15 Bi2 O48\n1.0\n10.900775 0.000000 0.000000\n-3.642553 10.273739 0.000000\n-3.656873 -5.111057 8.912213\nCa V Fe Bi O\n10 5 15 2 48\ndirect\n0.625524 0.871680 0.247775 Ca\n0.125055 0.745672 0.373318 Ca\n0.749835 0.875078 0.625159 Ca\n0.124356 0.379350 0.251784 Ca\n0.623853 0.747497 0.875633 Ca\n0.376147 0.252503 0.124367 Ca\n0.875644 0.620650 0.748216 Ca\n0.250165 0.124922 0.374841 Ca\n0.374476 0.128320 0.752225 Ca\n0.874945 0.254328 0.626682 Ca\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.250837 0.877150 0.126262 Fe\n0.124735 0.875125 0.751407 Fe\n0.373647 0.625785 0.251256 Fe\n0.874549 0.751398 0.126785 Fe\n0.374314 0.749091 0.623467 Fe\n0.000000 0.500000 0.500000 Fe\n0.749662 0.627031 0.377054 Fe\n0.250338 0.372969 0.622946 Fe\n0.500000 0.500000 0.000000 Fe\n0.626353 0.374215 0.748744 Fe\n0.625686 0.250909 0.376533 Fe\n0.125451 0.248602 0.873215 Fe\n0.000000 0.500000 0.000000 Fe\n0.875265 0.124875 0.248593 Fe\n0.749163 0.122850 0.873738 Fe\n0.243316 0.613903 0.873370 Bi\n0.756684 0.386097 0.126630 Bi\n0.018391 0.906809 0.330107 O\n0.671468 0.983345 0.095048 O\n0.407616 0.891319 0.080180 O\n0.308941 0.924153 0.328018 O\n0.112342 0.923453 0.596432 O\n0.389966 0.907259 0.578703 O\n0.518546 0.829870 0.407225 O\n0.178084 0.580519 0.201893 O\n0.418021 0.623033 0.097655 O\n0.678683 0.705355 0.081385 O\n0.081271 0.679976 0.702692 O\n0.808333 0.979974 0.885331 O\n0.808961 0.829546 0.424726 O\n0.424740 0.812178 0.828215 O\n0.180115 0.598523 0.477846 O\n0.518146 0.690061 0.613116 O\n0.098205 0.681606 0.978765 O\n0.981977 0.889388 0.810830 O\n0.389517 0.482707 0.311868 O\n0.915166 0.595101 0.122419 O\n0.596341 0.475567 0.179871 O\n0.690224 0.615643 0.519997 O\n0.097361 0.417544 0.622086 O\n0.889561 0.812254 0.983472 O\n0.110439 0.187746 0.016528 O\n0.902639 0.582456 0.377914 O\n0.309776 0.384357 0.480003 O\n0.403659 0.524433 0.820129 O\n0.084834 0.404899 0.877581 O\n0.610483 0.517293 0.688132 O\n0.018023 0.110612 0.189170 O\n0.901795 0.318394 0.021235 O\n0.481854 0.309939 0.386884 O\n0.819885 0.401477 0.522154 O\n0.575260 0.187822 0.171785 O\n0.191039 0.170454 0.575274 O\n0.191667 0.020026 0.114669 O\n0.918729 0.320024 0.297308 O\n0.321317 0.294645 0.918615 O\n0.581979 0.376967 0.902345 O\n0.821916 0.419481 0.798107 O\n0.481454 0.170130 0.592775 O\n0.610034 0.092741 0.421297 O\n0.887658 0.076547 0.403568 O\n0.691059 0.075847 0.671982 O\n0.592384 0.108681 0.919820 O\n0.328532 0.016655 0.904952 O\n0.981609 0.093191 0.669893 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Ca",
"V",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Fe-O-V",
"density": 4.457236402021579,
"density_atomic": 0.08015276810234487,
"volume": 998.094038347499,
"volume_molar": 7.513328488306846,
"formula_full": "Ca10 V5 Fe15 Bi2 O48",
"formula_reduced": "Ca10V5Fe15(BiO24)2",
"formula_anonymous": "A2B5C10D15E48",
"energy": -618.90319895,
"energy_per_atom": -7.736289986875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -543.58719895,
"band_gap": 1.0947,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 75.0029823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.481000Z",
"spacegroup": 2
}
]
}