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=-energy_above_hull&page=5",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=3",
"results": [
{
"id": "mp-3605",
"created_at": "2022-09-04T14:40:14.803278Z",
"structure_string": "Th1 Co2 Ge2\n1.0\n-2.075341 2.075341 4.904263\n2.075341 -2.075341 4.904263\n2.075341 2.075341 -4.904263\nTh Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.250000 0.750000 0.500000 Co\n0.750000 0.250000 0.500000 Co\n0.634058 0.634058 0.000000 Ge\n0.365942 0.365942 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Th",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Th",
"density": 9.732029585362142,
"density_atomic": 0.05917759742232294,
"volume": 84.49143286972821,
"volume_molar": 10.17638603511188,
"formula_full": "Th1 Co2 Ge2",
"formula_reduced": "Th(CoGe)2",
"formula_anonymous": "AB2C2",
"energy": -33.97181758,
"energy_per_atom": -6.794363516,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.97181758,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2813334,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.630000Z",
"spacegroup": 139
},
{
"id": "mp-753908",
"created_at": "2022-09-04T14:40:14.810457Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n5.964382 0.000000 0.000000\n0.000000 5.360590 0.000000\n0.000000 0.230933 10.584676\nLi Mn O F\n4 8 12 4\ndirect\n0.056805 0.572017 0.767102 Li\n0.550595 0.122377 0.735853 Li\n0.050595 0.877623 0.264147 Li\n0.556805 0.427983 0.232898 Li\n0.497614 0.514326 0.507627 Mn\n0.247698 0.001518 0.505817 Mn\n0.747698 0.998482 0.494183 Mn\n0.997614 0.485674 0.492373 Mn\n0.989173 0.494904 0.018454 Mn\n0.235277 0.010809 0.995175 Mn\n0.735277 0.989191 0.004825 Mn\n0.489173 0.505096 0.981546 Mn\n0.743423 0.317286 0.583146 O\n0.251113 0.326769 0.589573 O\n0.503366 0.882454 0.597895 O\n0.003366 0.117546 0.402105 O\n0.243423 0.682714 0.416854 O\n0.751113 0.673231 0.410427 O\n0.721601 0.613480 0.097514 O\n0.983043 0.155180 0.091790 O\n0.489314 0.187176 0.077476 O\n0.989314 0.812824 0.922524 O\n0.483043 0.844820 0.908210 O\n0.221601 0.386520 0.902486 O\n0.999859 0.800399 0.632706 F\n0.499859 0.199601 0.367294 F\n0.231120 0.680435 0.140796 F\n0.731120 0.319565 0.859204 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.6077076589844297,
"density_atomic": 0.08273750492049675,
"volume": 338.41968073493956,
"volume_molar": 7.278610547643096,
"formula_full": "Li4 Mn8 O12 F4",
"formula_reduced": "LiMn2O3F",
"formula_anonymous": "ABC2D3",
"energy": -210.81924802,
"energy_per_atom": -7.529258857857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.38324802,
"band_gap": 0.7647999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9983752,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.891000Z",
"spacegroup": 4
},
{
"id": "mp-12398",
"created_at": "2022-09-04T14:40:14.918150Z",
"structure_string": "Mg1 Co6 Ge6\n1.0\n2.535878 -4.392270 0.000000\n2.535878 4.392270 0.000000\n0.000000 0.000000 7.718012\nMg Co Ge\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.750070 Co\n0.000000 0.500000 0.750070 Co\n0.500000 0.500000 0.750070 Co\n0.000000 0.500000 0.249930 Co\n0.500000 0.000000 0.249930 Co\n0.500000 0.500000 0.249930 Co\n0.666667 0.333333 0.500000 Ge\n0.333333 0.666667 0.500000 Ge\n0.666667 0.333333 0.000000 Ge\n0.000000 0.000000 0.337498 Ge\n0.000000 0.000000 0.662502 Ge\n0.333333 0.666667 0.000000 Ge\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mg",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Mg",
"density": 7.8593052608642235,
"density_atomic": 0.07561196456254277,
"volume": 171.93046200045487,
"volume_molar": 7.964534177681311,
"formula_full": "Mg1 Co6 Ge6",
"formula_reduced": "Mg(CoGe)6",
"formula_anonymous": "AB6C6",
"energy": -74.98224594,
"energy_per_atom": -5.767865072307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.98224594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.066325,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.431000Z",
"spacegroup": 191
},
{
"id": "mp-19443",
"created_at": "2022-09-04T14:40:14.930956Z",
"structure_string": "W2 O6\n1.0\n5.440348 0.000000 0.000000\n0.000000 5.440348 0.000000\n0.000000 0.000000 3.908073\nW O\n2 6\ndirect\n0.000000 0.500000 0.961293 W\n0.500000 0.000000 0.038707 W\n0.000000 0.500000 0.491128 O\n0.500000 0.000000 0.508872 O\n0.250000 0.250000 0.000000 O\n0.750000 0.250000 0.000000 O\n0.750000 0.750000 0.000000 O\n0.250000 0.750000 0.000000 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 6.656532552676546,
"density_atomic": 0.0691630214858351,
"volume": 115.6687465083988,
"volume_molar": 8.7071684125792,
"formula_full": "W2 O6",
"formula_reduced": "WO3",
"formula_anonymous": "AB3",
"energy": -73.0836012,
"energy_per_atom": -9.13545015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.0856012,
"band_gap": 0.8578,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001108,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.634000Z",
"spacegroup": 129
},
{
"id": "mp-1228291",
"created_at": "2022-09-04T14:40:14.749118Z",
"structure_string": "Ba4 Y2 Cu5 Pd1 O14\n1.0\n3.831934 0.000000 0.000000\n0.000000 3.948872 0.000000\n0.000000 0.000000 24.021413\nBa Y Cu Pd O\n4 2 5 1 14\ndirect\n0.500000 0.500000 0.089797 Ba\n0.500000 0.500000 0.594199 Ba\n0.500000 0.500000 0.405801 Ba\n0.500000 0.500000 0.910203 Ba\n0.500000 0.500000 0.248416 Y\n0.500000 0.500000 0.751584 Y\n0.000000 0.000000 0.176695 Cu\n0.000000 0.000000 0.679373 Cu\n0.000000 0.000000 0.320627 Cu\n0.000000 0.000000 0.823305 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Pd\n0.000000 0.000000 0.078213 O\n0.000000 0.000000 0.585138 O\n0.000000 0.000000 0.414862 O\n0.000000 0.000000 0.921787 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.189525 O\n0.500000 0.000000 0.692644 O\n0.500000 0.000000 0.307356 O\n0.500000 0.000000 0.810475 O\n0.000000 0.500000 0.188606 O\n0.000000 0.500000 0.690851 O\n0.000000 0.500000 0.309149 O\n0.000000 0.500000 0.811394 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Cu",
"Pd",
"O"
],
"chemical_system": "Ba-Cu-O-Pd-Y",
"density": 6.282676418555314,
"density_atomic": 0.07152925815871085,
"volume": 363.48762267757024,
"volume_molar": 8.419129339546524,
"formula_full": "Ba4 Y2 Cu5 Pd1 O14",
"formula_reduced": "Ba4Y2Cu5PdO14",
"formula_anonymous": "AB2C4D5E14",
"energy": -171.92879818,
"energy_per_atom": -6.612646083846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.31079818,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5513509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.740000Z",
"spacegroup": 47
},
{
"id": "mp-3611",
"created_at": "2022-09-04T14:40:14.756949Z",
"structure_string": "Dy4 Hf4 O14\n1.0\n0.000000 5.252801 5.252801\n5.252801 0.000000 5.252801\n5.252801 5.252801 0.000000\nDy Hf O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Dy\n0.125000 0.125000 0.625000 Dy\n0.625000 0.125000 0.125000 Dy\n0.125000 0.125000 0.125000 Dy\n0.625000 0.125000 0.625000 Hf\n0.625000 0.625000 0.125000 Hf\n0.125000 0.625000 0.625000 Hf\n0.625000 0.625000 0.625000 Hf\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.286970 0.286970 0.713030 O\n0.536970 0.536970 0.963030 O\n0.713030 0.286970 0.713030 O\n0.713030 0.286970 0.286970 O\n0.286970 0.713030 0.713030 O\n0.286970 0.713030 0.286970 O\n0.713030 0.713030 0.286970 O\n0.963030 0.536970 0.536970 O\n0.536970 0.963030 0.963030 O\n0.963030 0.963030 0.536970 O\n0.963030 0.536970 0.963030 O\n0.536970 0.963030 0.536970 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Dy",
"Hf",
"O"
],
"chemical_system": "Dy-Hf-O",
"density": 9.09669259483665,
"density_atomic": 0.07589616661242826,
"volume": 289.86971255538253,
"volume_molar": 7.934710050314786,
"formula_full": "Dy4 Hf4 O14",
"formula_reduced": "Dy2Hf2O7",
"formula_anonymous": "A2B2C7",
"energy": -215.84704301,
"energy_per_atom": -9.811229227727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.22904301,
"band_gap": 3.2281,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012535,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.078000Z",
"spacegroup": 227
},
{
"id": "mp-652407",
"created_at": "2022-09-04T14:40:14.758111Z",
"structure_string": "Ru12 C48 O48\n1.0\n15.054979 0.000000 0.000000\n0.000000 8.231489 0.000000\n0.000000 5.405008 14.477129\nRu C O\n12 48 48\ndirect\n0.525351 0.781182 0.778353 Ru\n0.080736 0.642876 0.159681 Ru\n0.974649 0.781182 0.278353 Ru\n0.025351 0.218818 0.721647 Ru\n0.419264 0.642876 0.659681 Ru\n0.831541 0.234341 0.704363 Ru\n0.580736 0.357124 0.340319 Ru\n0.919264 0.357124 0.840319 Ru\n0.474649 0.218818 0.221647 Ru\n0.668459 0.234341 0.204363 Ru\n0.168459 0.765659 0.295637 Ru\n0.331541 0.765659 0.795637 Ru\n0.158088 0.530238 0.384591 C\n0.182022 0.857126 0.393954 C\n0.513253 0.010967 0.685019 C\n0.049423 0.118591 0.628407 C\n0.980263 0.599629 0.093984 C\n0.986747 0.010967 0.185019 C\n0.825067 0.002354 0.797418 C\n0.214500 0.716135 0.764995 C\n0.860693 0.749264 0.232047 C\n0.470198 0.451960 0.130001 C\n0.317978 0.857126 0.893954 C\n0.927945 0.587828 0.745917 C\n0.658088 0.469762 0.115409 C\n0.595710 0.123731 0.428936 C\n0.950577 0.881409 0.371593 C\n0.785500 0.283865 0.235005 C\n0.139307 0.250736 0.767953 C\n0.360693 0.250736 0.267953 C\n0.013253 0.989033 0.814981 C\n0.674933 0.002354 0.297418 C\n0.519737 0.599629 0.593984 C\n0.970198 0.548040 0.369999 C\n0.529802 0.548040 0.869999 C\n0.817978 0.142874 0.606046 C\n0.681839 0.431056 0.392261 C\n0.572055 0.587828 0.245917 C\n0.549423 0.881409 0.871593 C\n0.181839 0.568944 0.107739 C\n0.480263 0.400371 0.406016 C\n0.285500 0.716135 0.264995 C\n0.841912 0.469762 0.615409 C\n0.325067 0.997646 0.702582 C\n0.904290 0.123731 0.928936 C\n0.486747 0.989033 0.314981 C\n0.427945 0.412172 0.754083 C\n0.174933 0.997646 0.202582 C\n0.095710 0.876269 0.071064 C\n0.072055 0.412172 0.254083 C\n0.639307 0.749264 0.732047 C\n0.714500 0.283865 0.735005 C\n0.029802 0.451960 0.630001 C\n0.318161 0.568944 0.607739 C\n0.404290 0.876269 0.571064 C\n0.682022 0.142874 0.106046 C\n0.019737 0.400371 0.906016 C\n0.450577 0.118591 0.128407 C\n0.341912 0.530238 0.884591 C\n0.818161 0.431056 0.892261 C\n0.812041 0.863656 0.849372 O\n0.984897 0.151543 0.131901 O\n0.568121 0.731679 0.197695 O\n0.312041 0.136344 0.650628 O\n0.434332 0.052894 0.075265 O\n0.755823 0.473162 0.923233 O\n0.894168 0.993604 0.989719 O\n0.565668 0.947106 0.924735 O\n0.419674 0.428318 0.445197 O\n0.515103 0.151543 0.631901 O\n0.355992 0.687541 0.243513 O\n0.244177 0.526838 0.076767 O\n0.580326 0.571682 0.554803 O\n0.162844 0.393533 0.440231 O\n0.791851 0.727207 0.204025 O\n0.744177 0.473162 0.423233 O\n0.193491 0.910930 0.453036 O\n0.208149 0.272793 0.795975 O\n0.015103 0.848457 0.868099 O\n0.693491 0.089070 0.046964 O\n0.187959 0.136344 0.150628 O\n0.068121 0.268321 0.302305 O\n0.662844 0.606467 0.059769 O\n0.605832 0.993604 0.489719 O\n0.306509 0.910930 0.953036 O\n0.458445 0.585109 0.072557 O\n0.934332 0.947106 0.424735 O\n0.837156 0.606467 0.559769 O\n0.708149 0.727207 0.704025 O\n0.291851 0.272793 0.295975 O\n0.958445 0.414891 0.427443 O\n0.687959 0.863656 0.349372 O\n0.144008 0.687541 0.743513 O\n0.931879 0.731679 0.697695 O\n0.431879 0.268321 0.802305 O\n0.484897 0.848457 0.368099 O\n0.855992 0.312459 0.256487 O\n0.337156 0.393533 0.940231 O\n0.255823 0.526838 0.576767 O\n0.919674 0.571682 0.054803 O\n0.806509 0.089070 0.546964 O\n0.080326 0.428318 0.945197 O\n0.041555 0.585109 0.572557 O\n0.065668 0.052894 0.575265 O\n0.105832 0.006396 0.010281 O\n0.644008 0.312459 0.756487 O\n0.394168 0.006396 0.510281 O\n0.541555 0.414891 0.927443 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Ru",
"C",
"O"
],
"chemical_system": "C-O-Ru",
"density": 2.3669767241628934,
"density_atomic": 0.06019809597340509,
"volume": 1794.076677237654,
"volume_molar": 10.003872485702075,
"formula_full": "Ru12 C48 O48",
"formula_reduced": "Ru(CO)4",
"formula_anonymous": "AB4C4",
"energy": -895.2924004800001,
"energy_per_atom": -8.28974444888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -862.31640048,
"band_gap": 2.5866,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1618791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.602000Z",
"spacegroup": 14
},
{
"id": "mp-1038632",
"created_at": "2022-09-04T14:40:14.760704Z",
"structure_string": "Ba1 Mg30 Bi1 O32\n1.0\n8.764600 0.000000 0.000000\n-0.000000 8.773348 -0.000000\n0.000000 0.000000 8.773348\nBa Mg Bi O\n1 30 1 32\ndirect\n-0.000000 -0.000000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Mg\n-0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n0.500000 -0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n-0.000000 0.250231 0.250231 Mg\n-0.000000 0.250231 0.749769 Mg\n-0.000000 0.749769 0.250231 Mg\n-0.000000 0.749769 0.749769 Mg\n0.500000 0.249747 0.249747 Mg\n0.500000 0.249747 0.750253 Mg\n0.500000 0.750253 0.249747 Mg\n0.500000 0.750253 0.750253 Mg\n0.258706 -0.000000 0.256754 Mg\n0.258706 -0.000000 0.743246 Mg\n0.258091 0.500000 0.243281 Mg\n0.258091 0.500000 0.756719 Mg\n0.741294 -0.000000 0.256754 Mg\n0.741294 -0.000000 0.743246 Mg\n0.741909 0.500000 0.243281 Mg\n0.741909 0.500000 0.756719 Mg\n0.258706 0.256754 0.000000 Mg\n0.258091 0.243281 0.500000 Mg\n0.258706 0.743246 0.000000 Mg\n0.258091 0.756719 0.500000 Mg\n0.741294 0.256754 0.000000 Mg\n0.741909 0.243281 0.500000 Mg\n0.741294 0.743246 0.000000 Mg\n0.741909 0.756719 0.500000 Mg\n-0.000000 0.500000 0.500000 Bi\n0.278823 -0.000000 0.000000 O\n0.258684 -0.000000 0.500000 O\n0.258684 0.500000 0.000000 O\n0.268388 0.500000 0.500000 O\n0.721177 -0.000000 0.000000 O\n0.741316 -0.000000 0.500000 O\n0.741316 0.500000 0.000000 O\n0.731612 0.500000 0.500000 O\n0.248979 0.250436 0.250436 O\n0.248979 0.250436 0.749564 O\n0.248979 0.749564 0.250436 O\n0.248979 0.749564 0.749564 O\n0.751021 0.250436 0.250436 O\n0.751021 0.250436 0.749564 O\n0.751021 0.749564 0.250436 O\n0.751021 0.749564 0.749564 O\n-0.000000 -0.000000 0.277199 O\n-0.000000 -0.000000 0.722801 O\n-0.000000 0.500000 0.236022 O\n-0.000000 0.500000 0.763978 O\n0.500000 -0.000000 0.255921 O\n0.500000 -0.000000 0.744079 O\n0.500000 0.500000 0.248720 O\n0.500000 0.500000 0.751280 O\n-0.000000 0.277199 0.000000 O\n-0.000000 0.236022 0.500000 O\n-0.000000 0.722801 0.000000 O\n-0.000000 0.763978 0.500000 O\n0.500000 0.255921 0.000000 O\n0.500000 0.248720 0.500000 O\n0.500000 0.744079 0.000000 O\n0.500000 0.751280 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Mg-O",
"density": 3.9073571671129894,
"density_atomic": 0.09486743556739287,
"volume": 674.625593252545,
"volume_molar": 6.347953566977081,
"formula_full": "Ba1 Mg30 Bi1 O32",
"formula_reduced": "BaMg30BiO32",
"formula_anonymous": "ABC30D32",
"energy": -393.91163378,
"energy_per_atom": -6.1548692778125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.92763378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.080000Z",
"spacegroup": 123
},
{
"id": "mp-1045871",
"created_at": "2022-09-04T14:40:15.116051Z",
"structure_string": "Mn9 Zn2 O13\n1.0\n3.049858 0.000000 0.000000\n-1.398538 5.130350 0.000000\n-0.111455 -2.508101 17.095191\nMn Zn O\n9 2 13\ndirect\n0.500000 0.000000 0.500000 Mn\n0.646078 0.292181 0.040904 Mn\n0.353922 0.707819 0.959096 Mn\n0.751456 0.499382 0.416421 Mn\n0.248544 0.500618 0.583579 Mn\n0.941011 0.871958 0.128372 Mn\n0.058989 0.128042 0.871628 Mn\n0.995070 0.983432 0.328121 Mn\n0.004930 0.016568 0.671879 Mn\n0.227850 0.436383 0.228180 Zn\n0.772150 0.563617 0.771820 Zn\n0.000000 0.000000 0.000000 O\n0.852215 0.701292 0.229181 O\n0.147785 0.298708 0.770819 O\n0.299747 0.593039 0.065624 O\n0.700253 0.406961 0.934376 O\n0.586810 0.174374 0.143045 O\n0.413190 0.825626 0.856955 O\n0.623308 0.254118 0.310660 O\n0.376692 0.745882 0.689340 O\n0.393887 0.787746 0.393543 O\n0.606113 0.212254 0.606457 O\n0.135269 0.257997 0.465922 O\n0.864731 0.742003 0.534078 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 5.172794273989357,
"density_atomic": 0.08972442228728794,
"volume": 267.4857010854256,
"volume_molar": 6.711818930098824,
"formula_full": "Mn9 Zn2 O13",
"formula_reduced": "Mn9Zn2O13",
"formula_anonymous": "A2B9C13",
"energy": -194.48284953,
"energy_per_atom": -8.10345206375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.53984953,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.0134473,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.898000Z",
"spacegroup": 2
},
{
"id": "mp-1233897",
"created_at": "2022-09-04T14:40:15.212612Z",
"structure_string": "Sr8 Mg1 P4 I4 O16\n1.0\n-0.173813 -0.049478 -8.591300\n-0.609987 -9.266499 -0.041183\n-9.045145 -0.548866 3.336612\nSr Mg P I O\n8 1 4 4 16\ndirect\n0.981226 0.821129 0.874023 Sr\n0.537181 0.279590 0.129897 Sr\n0.023574 0.184060 0.131237 Sr\n0.484695 0.711840 0.897080 Sr\n0.457496 0.808216 0.261302 Sr\n0.086388 0.370864 0.784422 Sr\n0.449967 0.088659 0.689321 Sr\n0.948599 0.648822 0.247848 Sr\n0.612451 0.397389 0.688917 Mg\n0.260404 0.548751 0.068582 P\n0.258071 0.061435 0.954523 P\n0.777953 0.469921 0.976394 P\n0.745642 0.944866 0.051870 P\n0.129887 0.302043 0.467378 I\n0.273910 0.796538 0.523931 I\n0.816322 0.642001 0.548437 I\n0.673490 0.064009 0.464521 I\n0.195106 0.599809 0.897149 O\n0.324634 0.053888 0.126089 O\n0.826547 0.408323 0.142263 O\n0.669067 0.932924 0.882295 O\n0.812210 0.633622 0.964373 O\n0.724796 0.100350 0.085228 O\n0.231003 0.384386 0.091377 O\n0.285357 0.911842 0.906743 O\n0.344318 0.183175 0.884818 O\n0.177827 0.650255 0.144600 O\n0.666177 0.827716 0.134169 O\n0.869626 0.381148 0.897490 O\n0.935184 0.904125 0.102999 O\n0.588871 0.455806 0.897772 O\n0.069528 0.104130 0.898384 O\n0.449993 0.571225 0.127425 O\n",
"nsites": 33,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"P",
"I",
"O"
],
"chemical_system": "I-Mg-O-P-Sr",
"density": 3.7067769746640775,
"density_atomic": 0.04567613133318262,
"volume": 722.4779997080507,
"volume_molar": 13.184437000742788,
"formula_full": "Sr8 Mg1 P4 I4 O16",
"formula_reduced": "Sr8MgP4(IO4)4",
"formula_anonymous": "AB4C4D8E16",
"energy": -218.58453776,
"energy_per_atom": -6.6237738715151515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.07653776,
"band_gap": 1.5478,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.081000Z",
"spacegroup": 1
},
{
"id": "mp-1245997",
"created_at": "2022-09-04T14:40:15.655298Z",
"structure_string": "Cd6 Ga6 N10\n1.0\n5.842701 -0.257036 -0.178023\n-0.954741 6.954142 -0.072001\n-2.142051 -2.825744 7.948641\nCd Ga N\n6 6 10\ndirect\n0.714893 0.436758 0.608773 Cd\n0.285107 0.563241 0.391227 Cd\n0.656910 0.824835 0.966002 Cd\n0.343090 0.175165 0.033998 Cd\n0.734964 0.609251 0.242950 Cd\n0.265036 0.390749 0.757050 Cd\n0.897741 0.303604 0.971215 Ga\n0.102259 0.696396 0.028785 Ga\n0.704664 0.960398 0.593615 Ga\n0.295336 0.039602 0.406385 Ga\n0.129136 0.847060 0.687374 Ga\n0.870864 0.152940 0.312626 Ga\n0.003043 0.115885 0.798494 N\n0.996957 0.884115 0.201506 N\n0.798305 0.701533 0.523227 N\n0.201695 0.298467 0.476773 N\n0.748820 0.497092 0.881075 N\n0.251180 0.502908 0.118925 N\n0.354756 0.899491 0.571904 N\n0.645244 0.100509 0.428096 N\n0.258713 0.757091 0.872681 N\n0.741287 0.242909 0.127319 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Cd",
"Ga",
"N"
],
"chemical_system": "Cd-Ga-N",
"density": 6.465280945132812,
"density_atomic": 0.06947736642323446,
"volume": 316.64988373311184,
"volume_molar": 8.667773506720154,
"formula_full": "Cd6 Ga6 N10",
"formula_reduced": "Cd3Ga3N5",
"formula_anonymous": "A3B3C5",
"energy": -106.88997058,
"energy_per_atom": -4.858635026363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.27997058,
"band_gap": 0.8683000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036143,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.727000Z",
"spacegroup": 2
},
{
"id": "mp-759326",
"created_at": "2022-09-04T14:40:14.576256Z",
"structure_string": "Li6 Mn11 O2 F24\n1.0\n8.385603 0.000000 0.000000\n-0.027254 8.540299 0.000000\n-2.652932 -2.978379 8.093721\nLi Mn O F\n6 11 2 24\ndirect\n0.411802 0.094274 0.237480 Li\n0.085797 0.210670 0.451802 Li\n0.293855 0.573428 0.936390 Li\n0.704036 0.383496 0.084794 Li\n0.925941 0.802539 0.551073 Li\n0.581075 0.897458 0.741808 Li\n0.285381 0.112447 0.851574 Mn\n0.869996 0.217162 0.740393 Mn\n0.008327 0.000500 0.992197 Mn\n0.484271 0.284123 0.672897 Mn\n0.707608 0.391402 0.474243 Mn\n0.151924 0.355774 0.153830 Mn\n0.868610 0.612778 0.851655 Mn\n0.281975 0.630167 0.573375 Mn\n0.530071 0.720711 0.333608 Mn\n0.126138 0.797767 0.253282 Mn\n0.722204 0.882338 0.156865 Mn\n0.233181 0.133602 0.064962 O\n0.718531 0.404047 0.720810 O\n0.996452 0.001629 0.745443 F\n0.635596 0.069135 0.676925 F\n0.621095 0.100635 0.199049 F\n0.248280 0.147640 0.618901 F\n0.896168 0.234347 0.516892 F\n0.496850 0.288408 0.920594 F\n0.110785 0.392804 0.907533 F\n0.454653 0.293542 0.427348 F\n0.890110 0.249393 0.023520 F\n0.128612 0.404230 0.391763 F\n0.654579 0.492020 0.285795 F\n0.342905 0.504605 0.734586 F\n0.888351 0.627003 0.625122 F\n0.107120 0.755017 0.986416 F\n0.277329 0.592292 0.242447 F\n0.519809 0.691221 0.555011 F\n0.872747 0.660285 0.108194 F\n0.765900 0.860514 0.913887 F\n0.506939 0.705908 0.086172 F\n0.105616 0.762020 0.464213 F\n0.759270 0.858622 0.391914 F\n0.369170 0.875733 0.774079 F\n0.366816 0.920007 0.322503 F\n0.994127 0.008307 0.238659 F\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.248462172391353,
"density_atomic": 0.07418444507394985,
"volume": 579.6363369320345,
"volume_molar": 8.117794443291858,
"formula_full": "Li6 Mn11 O2 F24",
"formula_reduced": "Li6Mn11(OF12)2",
"formula_anonymous": "A2B6C11D24",
"energy": -290.96577065,
"energy_per_atom": -6.766645829069768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.15577065,
"band_gap": 2.1418,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.0338983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.769000Z",
"spacegroup": 1
}
]
}