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=is_stable&page=54",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=52",
"results": [
{
"id": "mp-1181984",
"created_at": "2022-09-04T14:48:31.171790Z",
"structure_string": "Co2 C2 O6\n1.0\n4.624351 4.908299 0.000000\n-4.624351 4.908299 0.000000\n0.000000 2.233050 5.268042\nCo C O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.423619 0.576381 0.250000 C\n0.576381 0.423619 0.750000 C\n0.688304 0.540329 0.575810 O\n0.111868 0.888132 0.250000 O\n0.459671 0.311696 0.924190 O\n0.311696 0.459671 0.424190 O\n0.888132 0.111868 0.750000 O\n0.540329 0.688304 0.075810 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Co",
"C",
"O"
],
"chemical_system": "C-Co-O",
"density": 1.6517855054742194,
"density_atomic": 0.04181566174166963,
"volume": 239.14484629654737,
"volume_molar": 14.40163926426373,
"formula_full": "Co2 C2 O6",
"formula_reduced": "CoCO3",
"formula_anonymous": "ABC3",
"energy": -74.85859252,
"energy_per_atom": -7.485859252,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.46059252,
"band_gap": 1.5474,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9982237,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.974000Z",
"spacegroup": 15
},
{
"id": "mp-1228705",
"created_at": "2022-09-04T14:48:27.863993Z",
"structure_string": "Ba2 Sr2 La2 Cu6 O13\n1.0\n0.000000 3.970672 11.850069\n3.884150 0.000000 11.850069\n3.884150 3.970672 0.000000\nBa Sr La Cu O\n2 2 2 6 13\ndirect\n0.400539 0.914249 0.599461 Ba\n0.914249 0.400539 0.085751 Ba\n0.100731 0.593016 0.899269 Sr\n0.593016 0.100731 0.406984 Sr\n0.748750 0.248455 0.251250 La\n0.248455 0.748750 0.751545 La\n0.324705 0.821975 0.178025 Cu\n0.821975 0.324705 0.675295 Cu\n0.170643 0.673374 0.326626 Cu\n0.673374 0.170643 0.829357 Cu\n0.012917 0.492528 0.507472 Cu\n0.492528 0.012917 0.987083 Cu\n0.446890 0.905464 0.094536 O\n0.905464 0.446890 0.553110 O\n0.046987 0.609346 0.390654 O\n0.609346 0.046987 0.953013 O\n0.064524 0.064524 0.435476 O\n0.564524 0.564524 0.935476 O\n0.066324 0.066324 0.933676 O\n0.564194 0.564194 0.435806 O\n0.931127 0.931127 0.568873 O\n0.431127 0.431127 0.068873 O\n0.932180 0.932180 0.067820 O\n0.427504 0.427504 0.572496 O\n0.257924 0.257924 0.742076 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"La",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-La-O-Sr",
"density": 5.9829466940454505,
"density_atomic": 0.06839575172271471,
"volume": 365.5197782071795,
"volume_molar": 8.80484621971046,
"formula_full": "Ba2 Sr2 La2 Cu6 O13",
"formula_reduced": "Ba2Sr2La2Cu6O13",
"formula_anonymous": "A2B2C2D6E13",
"energy": -161.15596731000002,
"energy_per_atom": -6.446238692400001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.22496731,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:54.823000Z",
"spacegroup": 42
},
{
"id": "mp-1215154",
"created_at": "2022-09-04T14:48:27.885951Z",
"structure_string": "Al16 Fe8 Si8 O40\n1.0\n0.000000 0.000000 -5.376235\n-8.073010 -12.239565 0.000000\n-8.073010 12.239565 0.000000\nAl Fe Si O\n16 8 8 40\ndirect\n0.632087 0.574596 0.089838 Al\n0.632087 0.425404 0.910162 Al\n0.367913 0.910162 0.425404 Al\n0.867913 0.925404 0.410162 Al\n0.367913 0.089838 0.574596 Al\n0.867913 0.074596 0.589838 Al\n0.132087 0.589838 0.074596 Al\n0.132087 0.410162 0.925404 Al\n0.666824 0.517909 0.598125 Al\n0.666824 0.482091 0.401875 Al\n0.333176 0.401875 0.482091 Al\n0.833176 0.982091 0.901875 Al\n0.333176 0.598125 0.517909 Al\n0.833176 0.017909 0.098125 Al\n0.166824 0.098125 0.017909 Al\n0.166824 0.901875 0.982091 Al\n0.792011 0.799780 0.105551 Fe\n0.792011 0.200220 0.894449 Fe\n0.207989 0.894449 0.200220 Fe\n0.707989 0.700220 0.394449 Fe\n0.207989 0.105551 0.799780 Fe\n0.707989 0.299780 0.605551 Fe\n0.292011 0.605551 0.299780 Fe\n0.292011 0.394449 0.700220 Fe\n0.865743 0.570966 0.819065 Si\n0.865743 0.429034 0.180935 Si\n0.134257 0.180935 0.429034 Si\n0.634257 0.929034 0.680935 Si\n0.134257 0.819065 0.570966 Si\n0.634257 0.070966 0.319065 Si\n0.365743 0.319065 0.070966 Si\n0.365743 0.680935 0.929034 Si\n0.860316 0.669830 0.100452 O\n0.860316 0.330170 0.899548 O\n0.139684 0.899548 0.330170 O\n0.639684 0.830170 0.399548 O\n0.139684 0.100452 0.669830 O\n0.639684 0.169830 0.600452 O\n0.360316 0.600452 0.169830 O\n0.360316 0.399548 0.830170 O\n0.844265 0.546847 0.701067 O\n0.844265 0.453153 0.298933 O\n0.155735 0.298933 0.453153 O\n0.655735 0.953153 0.798933 O\n0.155735 0.701067 0.546847 O\n0.655735 0.046847 0.201067 O\n0.344265 0.201067 0.046847 O\n0.344265 0.798933 0.953153 O\n0.857751 0.467821 0.836594 O\n0.857751 0.532179 0.163406 O\n0.142249 0.163406 0.532179 O\n0.642249 0.032179 0.663406 O\n0.142249 0.836594 0.467821 O\n0.642249 0.967821 0.336594 O\n0.357751 0.336594 0.967821 O\n0.357751 0.663406 0.032179 O\n0.823021 0.906541 0.978831 O\n0.823021 0.093459 0.021169 O\n0.176979 0.021169 0.093459 O\n0.676979 0.593459 0.521169 O\n0.176979 0.978831 0.906541 O\n0.676979 0.406541 0.478831 O\n0.323021 0.478831 0.406541 O\n0.323021 0.521169 0.593459 O\n0.637273 0.645614 0.876060 O\n0.637273 0.354386 0.123940 O\n0.362727 0.123940 0.354386 O\n0.862727 0.854386 0.623940 O\n0.362727 0.876060 0.645614 O\n0.862727 0.145614 0.376060 O\n0.137273 0.376060 0.145614 O\n0.137273 0.623940 0.854386 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Fe-O-Si",
"density": 2.724380861755032,
"density_atomic": 0.0677677058129699,
"volume": 1062.45296540967,
"volume_molar": 8.886446261911727,
"formula_full": "Al16 Fe8 Si8 O40",
"formula_reduced": "Al2FeSiO5",
"formula_anonymous": "ABC2D5",
"energy": -543.28837785,
"energy_per_atom": -7.545671914583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.76037785,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 33.5128081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:15.533000Z",
"spacegroup": 68
},
{
"id": "mp-1094495",
"created_at": "2022-09-04T14:48:27.950776Z",
"structure_string": "Y2 Mg4\n1.0\n1.743222 -8.454220 0.000000\n1.743222 8.454220 0.000000\n0.000000 0.000000 5.476760\nY Mg\n2 4\ndirect\n0.223782 0.776218 0.250000 Y\n0.776218 0.223782 0.750000 Y\n0.553076 0.446924 0.250000 Mg\n0.893921 0.106079 0.250000 Mg\n0.106079 0.893921 0.750000 Mg\n0.446924 0.553076 0.750000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 2.829123472078739,
"density_atomic": 0.037168180501736744,
"volume": 161.42840244008286,
"volume_molar": 16.202409369268445,
"formula_full": "Y2 Mg4",
"formula_reduced": "YMg2",
"formula_anonymous": "AB2",
"energy": -19.03580561,
"energy_per_atom": -3.1726342683333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.03580561,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1370449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:55.847000Z",
"spacegroup": 63
},
{
"id": "mp-1187467",
"created_at": "2022-09-04T14:48:28.044153Z",
"structure_string": "Th1 Bi1 Au2\n1.0\n0.000000 3.676115 3.676115\n3.676115 0.000000 3.676115\n3.676115 3.676115 0.000000\nTh Bi Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Bi\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Th",
"Bi",
"Au"
],
"chemical_system": "Au-Bi-Th",
"density": 13.954463213078458,
"density_atomic": 0.04025897641479396,
"volume": 99.35672379713363,
"volume_molar": 14.95850440396951,
"formula_full": "Th1 Bi1 Au2",
"formula_reduced": "ThBiAu2",
"formula_anonymous": "ABC2",
"energy": -20.02760934,
"energy_per_atom": -5.006902335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.02760934,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.42e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:23.376000Z",
"spacegroup": 225
},
{
"id": "mp-756934",
"created_at": "2022-09-04T14:48:28.118301Z",
"structure_string": "Co1 Cu4 O8\n1.0\n5.466302 0.000000 0.000000\n-0.020390 5.696431 0.000000\n-1.756460 -2.836699 5.091391\nCo Cu O\n1 4 8\ndirect\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.846369 0.309634 0.624918 O\n0.768052 0.728602 0.019635 O\n0.762791 0.299482 0.038341 O\n0.857126 0.814637 0.630147 O\n0.142874 0.185363 0.369853 O\n0.237209 0.700518 0.961659 O\n0.231948 0.271398 0.980365 O\n0.153631 0.690366 0.375082 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-O",
"density": 4.620249677189568,
"density_atomic": 0.08199935548307158,
"volume": 158.53783146727045,
"volume_molar": 7.344131822162,
"formula_full": "Co1 Cu4 O8",
"formula_reduced": "Co(CuO2)4",
"formula_anonymous": "AB4C8",
"energy": -74.16179228,
"energy_per_atom": -5.704753252307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.02779228,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1313055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:24.050000Z",
"spacegroup": 2
},
{
"id": "mp-779361",
"created_at": "2022-09-04T14:48:28.145476Z",
"structure_string": "Li24 Ti11 Cr1 O36\n1.0\n5.104924 0.000000 0.000000\n-0.882189 10.649952 0.000000\n-1.644742 -5.145170 12.044953\nLi Ti Cr O\n24 11 1 36\ndirect\n0.784213 0.058427 0.058867 Li\n0.665086 0.333321 0.082963 Li\n0.884988 0.274769 0.274731 Li\n0.333040 0.166420 0.165765 Li\n0.556337 0.607506 0.107681 Li\n0.000029 0.000013 0.250021 Li\n0.000966 0.499139 0.999833 Li\n0.777872 0.059288 0.558826 Li\n0.446983 0.391918 0.392127 Li\n0.666715 0.333377 0.583423 Li\n0.666751 0.833223 0.333271 Li\n0.110998 0.725891 0.225419 Li\n0.890306 0.273876 0.775089 Li\n0.333705 0.166578 0.666205 Li\n0.333231 0.666270 0.416392 Li\n0.552398 0.608184 0.607574 Li\n0.000009 0.499946 0.499962 Li\n0.222060 0.940787 0.441215 Li\n0.440750 0.392832 0.892695 Li\n0.667224 0.833033 0.833289 Li\n0.114267 0.725199 0.725783 Li\n0.333308 0.666765 0.916707 Li\n0.999768 0.001003 0.751253 Li\n0.216705 0.942797 0.941070 Li\n0.889351 0.778045 0.028105 Ti\n0.555728 0.111439 0.361338 Ti\n0.780431 0.553816 0.305256 Ti\n0.226475 0.446459 0.192753 Ti\n0.444006 0.888259 0.138063 Ti\n0.110545 0.221600 0.471567 Ti\n0.889807 0.778286 0.528516 Ti\n0.554842 0.109331 0.863165 Ti\n0.777247 0.554731 0.805080 Ti\n0.222583 0.444880 0.694859 Ti\n0.444878 0.889237 0.638392 Ti\n0.106363 0.223277 0.972420 Cr\n0.424499 0.141681 0.002763 O\n0.642982 0.076883 0.211371 O\n0.904384 0.527205 0.163958 O\n0.313472 0.411571 0.045577 O\n0.880787 0.043454 0.406492 O\n0.023972 0.254268 0.117966 O\n0.547468 0.376338 0.239766 O\n0.785527 0.289915 0.426797 O\n0.762031 0.805638 0.168941 O\n0.237740 0.194199 0.330865 O\n0.214413 0.710194 0.073179 O\n0.451673 0.622788 0.259557 O\n0.428483 0.139007 0.502189 O\n0.976129 0.743137 0.378041 O\n0.119033 0.956556 0.093451 O\n0.690310 0.589984 0.455218 O\n0.093766 0.471318 0.334651 O\n0.640381 0.077599 0.712028 O\n0.357196 0.923263 0.288481 O\n0.904798 0.527466 0.664378 O\n0.309537 0.410026 0.544781 O\n0.877030 0.042491 0.905955 O\n0.023950 0.256451 0.621908 O\n0.571235 0.861182 0.497824 O\n0.547440 0.376635 0.740217 O\n0.796166 0.290140 0.928602 O\n0.761744 0.805908 0.668941 O\n0.236754 0.195087 0.833716 O\n0.214381 0.710256 0.573311 O\n0.452265 0.623155 0.760053 O\n0.976077 0.743250 0.878103 O\n0.118930 0.956653 0.593584 O\n0.690560 0.589838 0.955194 O\n0.095337 0.472379 0.835599 O\n0.357927 0.923068 0.789075 O\n0.571661 0.861099 0.997791 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.349972714656998,
"density_atomic": 0.10994879030692888,
"volume": 654.8503153059486,
"volume_molar": 5.477223299309452,
"formula_full": "Li24 Ti11 Cr1 O36",
"formula_reduced": "Li24Ti11CrO36",
"formula_anonymous": "AB11C24D36",
"energy": -530.68519818,
"energy_per_atom": -7.370627752500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -503.95419818,
"band_gap": 1.5560999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.656000Z",
"spacegroup": 1
},
{
"id": "mp-744474",
"created_at": "2022-09-04T14:48:28.148056Z",
"structure_string": "Mo4 P8 O30\n1.0\n8.979187 0.000000 0.000000\n0.000000 8.517033 0.000000\n0.000000 3.079019 9.011715\nMo P O\n4 8 30\ndirect\n0.513001 0.189115 0.002700 Mo\n0.953686 0.454465 0.597250 Mo\n0.013001 0.810885 0.997300 Mo\n0.453686 0.545535 0.402750 Mo\n0.673557 0.831921 0.189782 P\n0.134452 0.656739 0.263521 P\n0.291737 0.795524 0.584535 P\n0.894044 0.944527 0.396091 P\n0.173557 0.168079 0.810218 P\n0.634452 0.343261 0.736479 P\n0.791737 0.204476 0.415465 P\n0.394044 0.055473 0.603909 P\n0.905423 0.302435 0.485951 O\n0.366351 0.285379 0.137525 O\n0.903408 0.145222 0.298247 O\n0.121985 0.351730 0.737310 O\n0.310115 0.997168 0.472293 O\n0.230216 0.318959 0.125861 O\n0.152488 0.758703 0.899233 O\n0.305280 0.656771 0.240142 O\n0.105470 0.576153 0.429168 O\n0.293785 0.156809 0.925728 O\n0.384748 0.354544 0.414304 O\n0.590664 0.152411 0.815348 O\n0.536562 0.420483 0.833088 O\n0.237748 0.112701 0.677289 O\n0.535280 0.939687 0.126647 O\n0.405423 0.697565 0.514049 O\n0.866351 0.714621 0.862475 O\n0.403408 0.854778 0.701753 O\n0.621985 0.648270 0.262690 O\n0.810115 0.002832 0.527707 O\n0.730216 0.681041 0.874139 O\n0.652488 0.241297 0.100767 O\n0.805280 0.343229 0.759858 O\n0.605470 0.423847 0.570832 O\n0.793785 0.843191 0.074272 O\n0.884748 0.645456 0.585696 O\n0.090664 0.847589 0.184652 O\n0.036562 0.579517 0.166912 O\n0.737748 0.887299 0.322711 O\n0.035280 0.060313 0.873353 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 2.6781710454674674,
"density_atomic": 0.060941970934402276,
"volume": 689.1802046443272,
"volume_molar": 9.881762384223201,
"formula_full": "Mo4 P8 O30",
"formula_reduced": "Mo2P4O15",
"formula_anonymous": "A2B4C15",
"energy": -301.93790172,
"energy_per_atom": -7.18899766,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.29990172,
"band_gap": 1.1279,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0139988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:14.996000Z",
"spacegroup": 4
},
{
"id": "mp-1203221",
"created_at": "2022-09-04T14:48:27.875345Z",
"structure_string": "As4 Br4 Kr8 O4 F48\n1.0\n14.108499 0.000000 0.000000\n0.000000 6.014628 0.000000\n0.000000 5.960185 14.563175\nAs Br Kr O F\n4 4 8 4 48\ndirect\n0.231570 0.710600 0.294305 As\n0.731570 0.289400 0.205695 As\n0.768430 0.289400 0.705695 As\n0.268430 0.710600 0.794305 As\n0.397189 0.167075 0.097113 Br\n0.897189 0.832925 0.402887 Br\n0.602811 0.832925 0.902887 Br\n0.102811 0.167075 0.597113 Br\n0.542549 0.697807 0.302173 Kr\n0.042549 0.302193 0.197827 Kr\n0.457451 0.302193 0.697827 Kr\n0.957451 0.697807 0.802173 Kr\n0.162985 0.042137 0.966219 Kr\n0.662985 0.957863 0.533781 Kr\n0.837015 0.957863 0.033781 Kr\n0.337015 0.042137 0.466219 Kr\n0.466897 0.236194 0.011546 O\n0.966897 0.763806 0.488454 O\n0.533103 0.763806 0.988454 O\n0.033103 0.236194 0.511546 O\n0.455275 0.294985 0.168969 F\n0.955275 0.705015 0.331031 F\n0.544725 0.705015 0.831031 F\n0.044725 0.294985 0.668969 F\n0.316339 0.414095 0.061192 F\n0.816339 0.585905 0.438808 F\n0.683661 0.585905 0.938808 F\n0.183661 0.414095 0.561192 F\n0.489990 0.832297 0.174773 F\n0.989990 0.167703 0.325227 F\n0.510010 0.167703 0.825227 F\n0.010010 0.832297 0.674773 F\n0.592562 0.566843 0.422640 F\n0.092562 0.433157 0.077360 F\n0.407438 0.433157 0.577360 F\n0.907438 0.566843 0.922640 F\n0.289039 0.000574 0.239597 F\n0.789039 0.999426 0.260403 F\n0.710961 0.999426 0.760403 F\n0.210961 0.000574 0.739597 F\n0.286264 0.980559 0.032532 F\n0.786264 0.019441 0.467468 F\n0.713736 0.019441 0.967468 F\n0.213736 0.980559 0.532532 F\n0.164382 0.833188 0.360554 F\n0.664382 0.166812 0.139446 F\n0.835618 0.166812 0.639446 F\n0.335618 0.833188 0.860554 F\n0.143440 0.801578 0.207226 F\n0.643440 0.198422 0.292774 F\n0.856560 0.198422 0.792774 F\n0.356560 0.801578 0.707226 F\n0.321836 0.629940 0.379754 F\n0.821836 0.370060 0.120246 F\n0.678164 0.370060 0.620246 F\n0.178164 0.629940 0.879754 F\n0.301867 0.599352 0.226406 F\n0.801867 0.400648 0.273594 F\n0.698133 0.400648 0.773594 F\n0.198133 0.599352 0.726406 F\n0.176343 0.428171 0.347687 F\n0.676343 0.571829 0.152313 F\n0.823657 0.571829 0.652313 F\n0.323657 0.428171 0.847687 F\n0.045325 0.094520 0.902933 F\n0.545325 0.905480 0.597067 F\n0.954675 0.905480 0.097067 F\n0.454675 0.094520 0.402933 F\n",
"nsites": 68,
"nelements": 5,
"elements": [
"As",
"Br",
"Kr",
"O",
"F"
],
"chemical_system": "As-Br-F-Kr-O",
"density": 3.0443045119182046,
"density_atomic": 0.0550254066738869,
"volume": 1235.792774835963,
"volume_molar": 10.944291235666405,
"formula_full": "As4 Br4 Kr8 O4 F48",
"formula_reduced": "AsBrKr2OF12",
"formula_anonymous": "ABCD2E12",
"energy": -227.43289252,
"energy_per_atom": -3.344601360588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.50889252,
"band_gap": 2.4777,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:27.549000Z",
"spacegroup": 14
},
{
"id": "mp-1103008",
"created_at": "2022-09-04T14:48:27.876051Z",
"structure_string": "Eu4 Mg4 Pb4\n1.0\n8.140113 0.000000 0.000000\n0.000000 4.935536 0.000000\n0.000000 0.000000 9.015838\nEu Mg Pb\n4 4 4\ndirect\n0.019112 0.250000 0.315387 Eu\n0.519112 0.250000 0.184613 Eu\n0.980888 0.750000 0.684613 Eu\n0.480888 0.750000 0.815387 Eu\n0.153083 0.250000 0.933609 Mg\n0.653083 0.250000 0.566391 Mg\n0.846917 0.750000 0.066391 Mg\n0.346917 0.750000 0.433609 Mg\n0.271206 0.250000 0.613103 Pb\n0.771206 0.250000 0.886897 Pb\n0.728794 0.750000 0.386897 Pb\n0.228794 0.750000 0.113103 Pb\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Eu",
"Mg",
"Pb"
],
"chemical_system": "Eu-Mg-Pb",
"density": 7.031832098805664,
"density_atomic": 0.033129157283374705,
"volume": 362.2186914492387,
"volume_molar": 18.17776621508603,
"formula_full": "Eu4 Mg4 Pb4",
"formula_reduced": "EuMgPb",
"formula_anonymous": "ABC",
"energy": -67.73090695,
"energy_per_atom": -5.6442422458333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.73090695,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0059319,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:31.539000Z",
"spacegroup": 62
},
{
"id": "mp-1277588",
"created_at": "2022-09-04T14:48:27.875998Z",
"structure_string": "Li10 Co6 Ni4 O20\n1.0\n5.108100 0.252155 -0.013267\n-1.950425 9.968727 -0.201948\n-1.812589 -2.664686 7.008431\nLi Co Ni O\n10 6 4 20\ndirect\n0.500296 0.249918 0.500252 Li\n0.500045 0.750185 0.498040 Li\n0.198098 0.454049 0.413220 Li\n0.191285 0.953058 0.413634 Li\n0.798795 0.047807 0.588171 Li\n0.806385 0.545616 0.584955 Li\n0.387841 0.148884 0.785874 Li\n0.386825 0.650534 0.793342 Li\n0.611502 0.350452 0.214554 Li\n0.613126 0.851598 0.206513 Li\n0.002980 0.750881 0.999914 Co\n0.689322 0.450625 0.888890 Co\n0.312805 0.048810 0.112009 Co\n0.999933 0.249870 0.000915 Co\n0.684391 0.951027 0.887063 Co\n0.313117 0.548453 0.114167 Co\n0.098000 0.345293 0.694675 Ni\n0.902345 0.154703 0.306006 Ni\n0.102739 0.849052 0.693496 Ni\n0.895998 0.651306 0.305273 Ni\n0.056847 0.059181 0.870915 O\n0.044048 0.558784 0.868682 O\n0.943713 0.445840 0.132988 O\n0.960928 0.942138 0.130847 O\n0.338856 0.354038 0.938303 O\n0.356872 0.857683 0.950170 O\n0.660884 0.146626 0.062234 O\n0.652617 0.642795 0.060182 O\n0.136928 0.150854 0.534496 O\n0.136972 0.654859 0.535787 O\n0.862924 0.348353 0.466486 O\n0.849930 0.836133 0.443393 O\n0.211175 0.237502 0.235084 O\n0.216619 0.742020 0.220107 O\n0.788570 0.263090 0.766316 O\n0.780472 0.756402 0.780566 O\n0.431757 0.445823 0.667563 O\n0.467842 0.953000 0.662271 O\n0.570695 0.057361 0.336210 O\n0.535522 0.545398 0.336434 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.5433955099828305,
"density_atomic": 0.11193203208119613,
"volume": 357.35972318436757,
"volume_molar": 5.380176387427243,
"formula_full": "Li10 Co6 Ni4 O20",
"formula_reduced": "Li5Co3(NiO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -246.13569491,
"energy_per_atom": -6.15339237275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.40369491,
"band_gap": 0.3519000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0422348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:25.932000Z",
"spacegroup": 1
},
{
"id": "mp-1198298",
"created_at": "2022-09-04T14:48:25.906789Z",
"structure_string": "Y12 Mn12 Sn24\n1.0\n9.018693 0.000000 0.000000\n0.000000 10.485970 0.000000\n0.000000 0.000000 11.462138\nY Mn Sn\n12 12 24\ndirect\n0.243999 0.828600 0.452398 Y\n0.243999 0.171400 0.547602 Y\n0.756001 0.328600 0.047602 Y\n0.756001 0.671400 0.952398 Y\n0.756001 0.171400 0.547602 Y\n0.756001 0.828600 0.452398 Y\n0.243999 0.671400 0.952398 Y\n0.243999 0.328600 0.047602 Y\n0.000000 0.835451 0.179621 Y\n0.000000 0.164549 0.820379 Y\n0.000000 0.335451 0.320379 Y\n0.000000 0.664549 0.679621 Y\n0.247099 0.587960 0.254515 Mn\n0.247099 0.412040 0.745485 Mn\n0.752901 0.087960 0.245485 Mn\n0.752901 0.912040 0.754515 Mn\n0.752901 0.412040 0.745485 Mn\n0.752901 0.587960 0.254515 Mn\n0.247099 0.912040 0.754515 Mn\n0.247099 0.087960 0.245485 Mn\n0.243045 0.500000 0.500000 Mn\n0.756955 0.000000 0.000000 Mn\n0.756955 0.500000 0.500000 Mn\n0.243045 0.000000 0.000000 Mn\n0.338597 0.838033 0.180957 Sn\n0.338597 0.161967 0.819043 Sn\n0.661403 0.338033 0.319043 Sn\n0.661403 0.661967 0.680957 Sn\n0.661403 0.161967 0.819043 Sn\n0.661403 0.838033 0.180957 Sn\n0.338597 0.661967 0.680957 Sn\n0.338597 0.338033 0.319043 Sn\n0.500000 0.544816 0.124625 Sn\n0.500000 0.455184 0.875375 Sn\n0.500000 0.044816 0.375375 Sn\n0.500000 0.955184 0.624625 Sn\n0.000000 0.540874 0.122244 Sn\n0.000000 0.459126 0.877756 Sn\n0.000000 0.040874 0.377756 Sn\n0.000000 0.959126 0.622244 Sn\n0.500000 0.623870 0.405103 Sn\n0.500000 0.376130 0.594897 Sn\n0.500000 0.123870 0.094897 Sn\n0.500000 0.876130 0.905103 Sn\n0.000000 0.628532 0.399341 Sn\n0.000000 0.371468 0.600659 Sn\n0.000000 0.128532 0.100659 Sn\n0.000000 0.871468 0.899341 Sn\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Y",
"Mn",
"Sn"
],
"chemical_system": "Mn-Sn-Y",
"density": 7.008711386631721,
"density_atomic": 0.044281608706848045,
"volume": 1083.9714590716058,
"volume_molar": 13.599643138232894,
"formula_full": "Y12 Mn12 Sn24",
"formula_reduced": "YMnSn2",
"formula_anonymous": "ABC2",
"energy": -302.43509699,
"energy_per_atom": -6.3007311872916665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.43509699,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9362552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.331000Z",
"spacegroup": 55
}
]
}