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=12147",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12145",
"results": [
{
"id": "mp-1521076",
"created_at": "2022-09-04T14:40:40.408503Z",
"structure_string": "Sr1 Sm1 Fe4 O12\n1.0\n5.419432 0.000000 -0.000000\n0.000000 5.419432 0.000000\n0.000000 0.000000 7.667536\nSr Sm Fe O\n1 1 4 12\ndirect\n-0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sm\n-0.000000 0.500000 0.749216 Fe\n0.000000 0.500000 0.250784 Fe\n0.500000 0.000000 0.250784 Fe\n0.500000 -0.000000 0.749216 Fe\n0.256901 0.256901 0.240086 O\n0.256901 0.256901 0.759914 O\n0.743099 0.743099 0.759914 O\n0.743099 0.743099 0.240086 O\n0.743099 0.256901 0.759914 O\n0.743099 0.256901 0.240086 O\n0.256901 0.743099 0.759914 O\n0.256901 0.743099 0.240086 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 -0.000000 0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sr",
"Sm",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sm-Sr",
"density": 4.817630499803695,
"density_atomic": 0.07992987589113194,
"volume": 225.19739708487478,
"volume_molar": 7.534280133504053,
"formula_full": "Sr1 Sm1 Fe4 O12",
"formula_reduced": "SrSm(FeO3)4",
"formula_anonymous": "ABC4D12",
"energy": -129.57063119,
"energy_per_atom": -7.198368399444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.30263119,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9320776,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.353000Z",
"spacegroup": 123
},
{
"id": "mp-1190960",
"created_at": "2022-09-04T14:40:40.427579Z",
"structure_string": "Ca4 B8 H12\n1.0\n0.000000 0.000000 -3.564051\n0.000000 -3.426482 0.000000\n-16.619796 0.000000 0.000000\nCa B H\n4 8 12\ndirect\n0.489817 0.750000 0.386226 Ca\n0.010183 0.750000 0.886226 Ca\n0.510183 0.250000 0.613774 Ca\n0.989817 0.250000 0.113774 Ca\n0.051150 0.750000 0.522324 B\n0.448850 0.750000 0.022324 B\n0.948850 0.250000 0.477676 B\n0.551150 0.250000 0.977676 B\n0.481587 0.750000 0.749182 B\n0.018413 0.750000 0.249182 B\n0.518413 0.250000 0.250818 B\n0.981587 0.250000 0.750818 B\n0.957907 0.750000 0.594902 H\n0.542093 0.750000 0.094902 H\n0.042093 0.250000 0.405098 H\n0.457907 0.250000 0.905098 H\n0.395153 0.750000 0.529838 H\n0.104847 0.750000 0.029838 H\n0.604847 0.250000 0.470162 H\n0.895153 0.250000 0.970162 H\n0.051966 0.750000 0.176950 H\n0.448034 0.750000 0.676950 H\n0.948034 0.250000 0.823050 H\n0.551966 0.250000 0.323050 H\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"B",
"H"
],
"chemical_system": "B-Ca-H",
"density": 2.1181425120783155,
"density_atomic": 0.11824783236110352,
"volume": 202.96355138848674,
"volume_molar": 5.0928128150456695,
"formula_full": "Ca4 B8 H12",
"formula_reduced": "CaB2H3",
"formula_anonymous": "AB2C3",
"energy": -103.46099039,
"energy_per_atom": -4.310874599583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.31299039,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.429000Z",
"spacegroup": 62
},
{
"id": "mp-1046848",
"created_at": "2022-09-04T14:40:40.474684Z",
"structure_string": "Mg4 Nb4 Ni2 O16\n1.0\n3.001299 9.505469 0.000000\n-3.001299 9.505469 0.000000\n0.000000 0.031606 5.179666\nMg Nb Ni O\n4 4 2 16\ndirect\n0.586007 0.871127 0.746865 Mg\n0.128873 0.413993 0.753135 Mg\n0.413993 0.128873 0.253135 Mg\n0.871127 0.586007 0.246865 Mg\n0.715131 0.055930 0.756665 Nb\n0.944070 0.284869 0.743335 Nb\n0.284869 0.944070 0.243335 Nb\n0.055930 0.715131 0.256665 Nb\n0.353891 0.646109 0.750000 Ni\n0.646109 0.353891 0.250000 Ni\n0.815684 0.044570 0.417897 O\n0.955430 0.184316 0.082103 O\n0.184316 0.955430 0.582103 O\n0.044570 0.815684 0.917897 O\n0.564634 0.320855 0.916164 O\n0.679145 0.435366 0.583836 O\n0.435366 0.679145 0.083836 O\n0.320855 0.564634 0.416164 O\n0.707019 0.918532 0.040736 O\n0.081468 0.292981 0.459264 O\n0.163234 0.455396 0.115159 O\n0.544604 0.836766 0.384841 O\n0.836766 0.544604 0.884841 O\n0.455396 0.163234 0.615159 O\n0.918532 0.707019 0.540736 O\n0.292981 0.081468 0.959264 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Ni",
"O"
],
"chemical_system": "Mg-Nb-Ni-O",
"density": 4.7321825009904845,
"density_atomic": 0.08797490020850621,
"volume": 295.5388404917575,
"volume_molar": 6.845294221109814,
"formula_full": "Mg4 Nb4 Ni2 O16",
"formula_reduced": "Mg2Nb2NiO8",
"formula_anonymous": "AB2C2D8",
"energy": -210.14030311,
"energy_per_atom": -8.082319350384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.06630311,
"band_gap": 3.0506,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.557000Z",
"spacegroup": 15
},
{
"id": "mp-738637",
"created_at": "2022-09-04T14:40:40.476020Z",
"structure_string": "Na6 Bi4 H84 C36 I18 N12 O18\n1.0\n12.959876 -0.018675 4.025540\n5.271074 11.722238 4.532514\n0.014917 -0.086818 19.054970\nNa Bi H C I N O\n6 4 84 36 18 12 18\ndirect\n0.000000 0.500000 0.500000 Na\n0.992530 0.316654 0.660593 Na\n0.007470 0.683346 0.339407 Na\n0.971923 0.178586 0.836113 Na\n0.028077 0.821414 0.163887 Na\n0.000000 0.000000 0.000000 Na\n0.531808 0.091656 0.728426 Bi\n0.468192 0.908344 0.271574 Bi\n0.352895 0.424791 0.771530 Bi\n0.647105 0.575209 0.228470 Bi\n0.052459 0.315259 0.906669 H\n0.947541 0.684741 0.093331 H\n0.020803 0.226019 0.139817 H\n0.979197 0.773981 0.860183 H\n0.914563 0.222732 0.104244 H\n0.085437 0.777268 0.895756 H\n0.054532 0.112568 0.096995 H\n0.945468 0.887432 0.903005 H\n0.093231 0.340735 0.077991 H\n0.906769 0.659265 0.922009 H\n0.182859 0.310338 0.991087 H\n0.817141 0.689662 0.008913 H\n0.050736 0.430849 0.991008 H\n0.949264 0.569151 0.008992 H\n0.752225 0.008974 0.931139 H\n0.247775 0.991026 0.068861 H\n0.592471 0.302951 0.011863 H\n0.407529 0.697049 0.988137 H\n0.740213 0.224801 0.017997 H\n0.259787 0.775199 0.982003 H\n0.696772 0.304716 0.928728 H\n0.303228 0.695284 0.071272 H\n0.498815 0.207190 0.019201 H\n0.501185 0.792810 0.980799 H\n0.538350 0.144555 0.941529 H\n0.461651 0.855445 0.058471 H\n0.573799 0.057048 0.032310 H\n0.426201 0.942952 0.967690 H\n0.889397 0.044157 0.750867 H\n0.110603 0.955843 0.249133 H\n0.175759 0.926439 0.591937 H\n0.824241 0.073561 0.408063 H\n0.113214 0.077024 0.584205 H\n0.886786 0.922976 0.415795 H\n0.191750 0.982522 0.658435 H\n0.808250 0.017478 0.341565 H\n0.069018 0.844302 0.630595 H\n0.930982 0.155698 0.369405 H\n0.003001 0.832085 0.725979 H\n0.996999 0.167915 0.274021 H\n0.920906 0.926233 0.652829 H\n0.079094 0.073767 0.347171 H\n0.702540 0.445663 0.751357 H\n0.297460 0.554337 0.248643 H\n0.738117 0.602290 0.888900 H\n0.261883 0.397710 0.111100 H\n0.823859 0.452637 0.902704 H\n0.176141 0.547363 0.097296 H\n0.861391 0.549193 0.820833 H\n0.138609 0.450807 0.179167 H\n0.586071 0.659727 0.861220 H\n0.413929 0.340273 0.138780 H\n0.576848 0.657693 0.771300 H\n0.423152 0.342307 0.228700 H\n0.543159 0.559079 0.853509 H\n0.456841 0.440921 0.146491 H\n0.259854 0.189814 0.583423 H\n0.740146 0.810186 0.416577 H\n0.331733 0.270048 0.350121 H\n0.668267 0.729952 0.649879 H\n0.201695 0.254515 0.388285 H\n0.798305 0.745485 0.611715 H\n0.211579 0.381347 0.388954 H\n0.788421 0.618653 0.611046 H\n0.461296 0.169471 0.409296 H\n0.538704 0.830529 0.590704 H\n0.451321 0.196111 0.496967 H\n0.548679 0.803889 0.503033 H\n0.434996 0.074265 0.494022 H\n0.565004 0.925735 0.505978 H\n0.683943 0.505553 0.589507 H\n0.316057 0.494447 0.410493 H\n0.834670 0.241838 0.479958 H\n0.165330 0.758162 0.520042 H\n0.914034 0.325804 0.460707 H\n0.085966 0.674196 0.539293 H\n0.908957 0.225143 0.549215 H\n0.091043 0.774857 0.450785 H\n0.657278 0.326484 0.501253 H\n0.342722 0.673516 0.498747 H\n0.596824 0.373211 0.586961 H\n0.403176 0.626789 0.413039 H\n0.600516 0.474278 0.497936 H\n0.399484 0.525722 0.502064 H\n0.024683 0.261265 0.959091 C\n0.975317 0.738735 0.040909 C\n0.004916 0.204039 0.095129 C\n0.995084 0.795961 0.904871 C\n0.094529 0.342360 0.019992 C\n0.905471 0.657640 0.980008 C\n0.764685 0.078373 0.940184 C\n0.235315 0.921627 0.059816 C\n0.675714 0.252198 0.983708 C\n0.324286 0.747802 0.016292 C\n0.565033 0.138865 0.992358 C\n0.434968 0.861135 0.007642 C\n0.965620 0.057048 0.715701 C\n0.034380 0.942952 0.284299 C\n0.133908 0.993314 0.623797 C\n0.866092 0.006686 0.376203 C\n0.002766 0.892061 0.670896 C\n0.997234 0.107939 0.329104 C\n0.763054 0.444305 0.780340 C\n0.236946 0.555695 0.219660 C\n0.790651 0.531922 0.860427 C\n0.209349 0.468077 0.139573 C\n0.599272 0.603695 0.826291 C\n0.400728 0.396305 0.173709 C\n0.222180 0.240456 0.531770 C\n0.777820 0.759544 0.468230 C\n0.257008 0.288623 0.394530 C\n0.742992 0.711377 0.605470 C\n0.417475 0.164141 0.467814 C\n0.582525 0.835859 0.532186 C\n0.766703 0.441104 0.568815 C\n0.233297 0.558896 0.431185 C\n0.860740 0.286561 0.504334 C\n0.139260 0.713439 0.495666 C\n0.646212 0.388725 0.530443 C\n0.353788 0.611275 0.469557 C\n0.697660 0.041723 0.586607 I\n0.302340 0.958277 0.413393 I\n0.687027 0.892136 0.826598 I\n0.312973 0.107864 0.173402 I\n0.400737 0.968509 0.721248 I\n0.599263 0.031491 0.278752 I\n0.620121 0.259798 0.754870 I\n0.379879 0.740202 0.245130 I\n0.363901 0.333552 0.632318 I\n0.636099 0.666448 0.367682 I\n0.335899 0.180553 0.867140 I\n0.664101 0.819447 0.132860 I\n0.400181 0.625787 0.674502 I\n0.599819 0.374213 0.325498 I\n0.334848 0.485775 0.913891 I\n0.665152 0.514225 0.086109 I\n0.098406 0.542843 0.774506 I\n0.901594 0.457157 0.225494 I\n0.671092 0.153459 0.972637 N\n0.328908 0.846541 0.027363 N\n0.038099 0.271991 0.022780 N\n0.961901 0.728009 0.977220 N\n0.030956 0.983166 0.671512 N\n0.969044 0.016834 0.328488 N\n0.718851 0.524486 0.820204 N\n0.281149 0.475514 0.179796 N\n0.296390 0.232121 0.467075 N\n0.703610 0.767879 0.532925 N\n0.758079 0.374269 0.535310 N\n0.241921 0.625731 0.464690 N\n0.859102 0.083816 0.920370 O\n0.140898 0.916184 0.079630 O\n0.984049 0.196556 0.957605 O\n0.015951 0.803444 0.042395 O\n0.987227 0.135715 0.717959 O\n0.012774 0.864285 0.282041 O\n0.863622 0.372634 0.775860 O\n0.136378 0.627366 0.224140 O\n0.117663 0.299376 0.535421 O\n0.882337 0.700624 0.464579 O\n0.858459 0.433469 0.577180 O\n0.141541 0.566531 0.422820 O\n0.137695 0.998910 0.878999 O\n0.862305 0.001090 0.121001 O\n0.128730 0.234051 0.750168 O\n0.871270 0.765949 0.249832 O\n0.046284 0.483548 0.622013 O\n0.953716 0.516452 0.377987 O\n",
"nsites": 178,
"nelements": 7,
"elements": [
"Na",
"Bi",
"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "Bi-C-H-I-N-Na-O",
"density": 2.4234584941968063,
"density_atomic": 0.061395498295932584,
"volume": 2899.235366443673,
"volume_molar": 9.808765996120211,
"formula_full": "Na6 Bi4 H84 C36 I18 N12 O18",
"formula_reduced": "Na3Bi2H42C18I9(N2O3)3",
"formula_anonymous": "A2B3C6D9E9F18G42",
"energy": -920.99214571,
"energy_per_atom": -5.174113178146068,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -908.6261457099998,
"band_gap": 0.03,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.6181839,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.884000Z",
"spacegroup": 2
},
{
"id": "mp-772943",
"created_at": "2022-09-04T14:40:40.492651Z",
"structure_string": "Li11 U4 W8 O40\n1.0\n12.972890 0.000000 0.000000\n0.000000 7.687639 0.000000\n0.000000 0.002034 7.813173\nLi U W O\n11 4 8 40\ndirect\n0.492755 0.500000 0.000000 Li\n0.494442 0.227234 0.833218 Li\n0.503547 0.765875 0.825012 Li\n0.993831 0.251069 0.690240 Li\n0.005400 0.750958 0.689785 Li\n0.012394 0.000000 0.500000 Li\n0.987675 0.500000 0.500000 Li\n0.993831 0.748931 0.309760 Li\n0.005400 0.249042 0.310215 Li\n0.503547 0.234125 0.174988 Li\n0.494442 0.772766 0.166782 Li\n0.980921 0.000000 0.000000 U\n0.020573 0.500000 0.000000 U\n0.478367 0.000000 0.500000 U\n0.520533 0.500000 0.500000 U\n0.744976 0.250486 0.990422 W\n0.256423 0.750078 0.990324 W\n0.756923 0.750433 0.509544 W\n0.243221 0.250503 0.509584 W\n0.756923 0.249567 0.490456 W\n0.243221 0.749497 0.490416 W\n0.744976 0.749514 0.009578 W\n0.256423 0.249922 0.009676 W\n0.784743 0.000000 0.000000 O\n0.741204 0.500000 0.000000 O\n0.269453 0.000000 0.000000 O\n0.212726 0.500000 0.000000 O\n0.905138 0.275990 0.993375 O\n0.098596 0.779653 0.993630 O\n0.605624 0.224391 0.996134 O\n0.394870 0.699462 0.993426 O\n0.981245 0.999842 0.752269 O\n0.019725 0.500147 0.751891 O\n0.752827 0.750423 0.754234 O\n0.249245 0.249954 0.754777 O\n0.752077 0.249587 0.745228 O\n0.248761 0.750483 0.745287 O\n0.477571 0.998076 0.741185 O\n0.519367 0.500291 0.744568 O\n0.897824 0.707417 0.504554 O\n0.102463 0.207692 0.505338 O\n0.599562 0.778929 0.506001 O\n0.400232 0.279438 0.505250 O\n0.769902 0.000000 0.500000 O\n0.283731 0.000000 0.500000 O\n0.229804 0.500000 0.500000 O\n0.716040 0.500000 0.500000 O\n0.599562 0.221071 0.493999 O\n0.400232 0.720562 0.494750 O\n0.897824 0.292583 0.495446 O\n0.102463 0.792308 0.494662 O\n0.519367 0.499709 0.255432 O\n0.477571 0.001924 0.258815 O\n0.752077 0.750413 0.254772 O\n0.248761 0.249517 0.254713 O\n0.752827 0.249577 0.245766 O\n0.249245 0.750046 0.245223 O\n0.981245 0.000158 0.247731 O\n0.019725 0.499853 0.248109 O\n0.605624 0.775609 0.003866 O\n0.394870 0.300538 0.006574 O\n0.905138 0.724010 0.006625 O\n0.098596 0.220347 0.006370 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Li",
"U",
"W",
"O"
],
"chemical_system": "Li-O-U-W",
"density": 6.689686363964806,
"density_atomic": 0.08085062693955083,
"volume": 779.2147369135787,
"volume_molar": 7.4484775046983165,
"formula_full": "Li11 U4 W8 O40",
"formula_reduced": "Li11U4(WO5)8",
"formula_anonymous": "A4B8C11D40",
"energy": -532.94472788,
"energy_per_atom": -8.459440125079364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -469.96072788,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7425603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.787000Z",
"spacegroup": 3
},
{
"id": "mp-867128",
"created_at": "2022-09-04T14:40:40.509727Z",
"structure_string": "Sm2 Pd1 Ru1\n1.0\n0.000000 3.527618 3.527618\n3.527618 0.000000 3.527618\n3.527618 3.527618 0.000000\nSm Pd Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Pd",
"Ru"
],
"chemical_system": "Pd-Ru-Sm",
"density": 9.61208623159874,
"density_atomic": 0.0455601710347687,
"volume": 87.79598296387974,
"volume_molar": 13.217994189276146,
"formula_full": "Sm2 Pd1 Ru1",
"formula_reduced": "Sm2PdRu",
"formula_anonymous": "ABC2",
"energy": -25.94057038,
"energy_per_atom": -6.485142595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.94057038,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.649000Z",
"spacegroup": 225
},
{
"id": "mp-561369",
"created_at": "2022-09-04T14:40:40.418177Z",
"structure_string": "K6 Bi4 As6 O24\n1.0\n7.025611 7.113928 0.000000\n-7.025611 7.113928 0.000000\n0.000000 3.002648 6.519180\nK Bi As O\n6 4 6 24\ndirect\n0.986145 0.013855 0.250000 K\n0.275882 0.724118 0.750000 K\n0.724118 0.275882 0.250000 K\n0.500000 0.500000 0.000000 K\n0.013855 0.986145 0.750000 K\n0.500000 0.500000 0.500000 K\n0.615973 0.912074 0.165671 Bi\n0.912074 0.615973 0.665671 Bi\n0.087926 0.384027 0.334329 Bi\n0.384027 0.087926 0.834329 Bi\n0.861346 0.649797 0.139260 As\n0.138654 0.350203 0.860740 As\n0.246196 0.753804 0.250000 As\n0.350203 0.138654 0.360740 As\n0.649797 0.861346 0.639260 As\n0.753804 0.246196 0.750000 As\n0.424631 0.290547 0.360525 O\n0.548229 0.916345 0.844281 O\n0.451771 0.083655 0.155719 O\n0.392284 0.757647 0.327410 O\n0.575369 0.709453 0.639475 O\n0.916345 0.548229 0.344281 O\n0.663035 0.991866 0.409011 O\n0.991866 0.663035 0.909011 O\n0.764928 0.101281 0.951988 O\n0.156968 0.183888 0.837545 O\n0.242353 0.607716 0.172590 O\n0.101281 0.764928 0.451988 O\n0.843032 0.816112 0.162455 O\n0.816112 0.843032 0.662455 O\n0.290547 0.424631 0.860525 O\n0.008134 0.336965 0.090989 O\n0.336965 0.008134 0.590989 O\n0.083655 0.451771 0.655719 O\n0.757647 0.392284 0.827410 O\n0.898719 0.235072 0.548012 O\n0.235072 0.898719 0.048012 O\n0.607716 0.242353 0.672590 O\n0.183888 0.156968 0.337545 O\n0.709453 0.575369 0.139475 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"Bi",
"As",
"O"
],
"chemical_system": "As-Bi-K-O",
"density": 4.851830001011948,
"density_atomic": 0.06138234249412723,
"volume": 651.6532014695758,
"volume_molar": 9.81086826488606,
"formula_full": "K6 Bi4 As6 O24",
"formula_reduced": "K3Bi2(AsO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -246.73890482,
"energy_per_atom": -6.168472620499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.25090482,
"band_gap": 3.3384,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003432,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.934000Z",
"spacegroup": 15
},
{
"id": "mp-1273442",
"created_at": "2022-09-04T14:40:40.433555Z",
"structure_string": "Li8 Mn6 Co2 O16\n1.0\n-0.058633 0.013709 5.427052\n9.788103 -0.039140 -0.815412\n-0.021366 5.725349 0.014343\nLi Mn Co O\n8 6 2 16\ndirect\n0.755752 0.248941 0.500302 Li\n0.244280 0.751055 0.499753 Li\n0.758379 0.253347 0.997541 Li\n0.241629 0.746648 0.002485 Li\n0.250219 0.251031 0.247793 Li\n0.755953 0.750435 0.249305 Li\n0.244062 0.249567 0.750720 Li\n0.749749 0.748953 0.752233 Li\n0.999897 0.000039 0.500012 Mn\n0.999824 0.500012 0.250112 Mn\n0.999902 0.499991 0.749961 Mn\n0.500134 0.499948 0.499789 Mn\n0.494772 0.997776 0.250589 Mn\n0.505262 0.002223 0.749476 Mn\n0.000036 0.999976 0.000027 Co\n0.499990 0.500011 0.999918 Co\n0.387120 0.115245 0.501101 O\n0.892784 0.616361 0.502312 O\n0.107206 0.383642 0.497655 O\n0.612937 0.884775 0.498972 O\n0.369808 0.109657 0.001688 O\n0.885447 0.614160 0.001894 O\n0.114550 0.385845 0.998113 O\n0.630244 0.890361 0.998382 O\n0.894123 0.116317 0.245671 O\n0.393192 0.614754 0.247394 O\n0.884289 0.120163 0.740744 O\n0.392719 0.615404 0.755363 O\n0.607366 0.384501 0.244449 O\n0.115683 0.879892 0.259368 O\n0.606819 0.385242 0.752533 O\n0.105871 0.883727 0.754343 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.147952460441779,
"density_atomic": 0.105313828844847,
"volume": 303.85373270535837,
"volume_molar": 5.718281090009636,
"formula_full": "Li8 Mn6 Co2 O16",
"formula_reduced": "Li4Mn3CoO8",
"formula_anonymous": "AB3C4D8",
"energy": -228.36493149,
"energy_per_atom": -7.1364041090625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.08893149,
"band_gap": 0.8927999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9986681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.620000Z",
"spacegroup": 2
},
{
"id": "mp-1062169",
"created_at": "2022-09-04T14:40:40.439233Z",
"structure_string": "Er1 Cd2\n1.0\n2.779345 4.882820 0.000000\n-2.779345 4.882820 0.000000\n0.000000 0.430419 3.255471\nEr Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.666005 0.666005 0.100536 Cd\n0.333995 0.333995 0.899464 Cd\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Er",
"Cd"
],
"chemical_system": "Cd-Er",
"density": 7.368310083300613,
"density_atomic": 0.03395191338037139,
"volume": 88.36026312833343,
"volume_molar": 17.737264738315393,
"formula_full": "Er1 Cd2",
"formula_reduced": "ErCd2",
"formula_anonymous": "AB2",
"energy": -6.05578898,
"energy_per_atom": -2.0185963266666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.05578898,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.845000Z",
"spacegroup": 12
},
{
"id": "mp-1179534",
"created_at": "2022-09-04T14:40:40.442497Z",
"structure_string": "Sn12 H8 O16\n1.0\n5.769659 5.762898 0.000000\n-5.769659 5.762898 0.000000\n0.000000 0.027247 9.212827\nSn H O\n12 8 16\ndirect\n0.197547 0.110112 0.499672 Sn\n0.704701 0.370067 0.999682 Sn\n0.777808 0.879310 0.513773 Sn\n0.285387 0.601371 0.999175 Sn\n0.370067 0.704701 0.499682 Sn\n0.110112 0.197547 0.999672 Sn\n0.601371 0.285387 0.499175 Sn\n0.879310 0.777808 0.013773 Sn\n0.480588 0.996873 0.779362 Sn\n0.989171 0.497737 0.726952 Sn\n0.497737 0.989171 0.226952 Sn\n0.996873 0.480588 0.279362 Sn\n0.319483 0.316424 0.731675 H\n0.824489 0.176478 0.762682 H\n0.643934 0.678859 0.747252 H\n0.149441 0.814242 0.771000 H\n0.176478 0.824489 0.262682 H\n0.316424 0.319483 0.231675 H\n0.814242 0.149441 0.271000 H\n0.678859 0.643934 0.247252 H\n0.372645 0.238816 0.663500 O\n0.880140 0.251470 0.831388 O\n0.593118 0.756198 0.677954 O\n0.100815 0.734133 0.839467 O\n0.251470 0.880140 0.331388 O\n0.238816 0.372645 0.163500 O\n0.734133 0.100815 0.339467 O\n0.756198 0.593118 0.177954 O\n0.302171 0.914760 0.623941 O\n0.809389 0.572811 0.884383 O\n0.666568 0.078075 0.629106 O\n0.173779 0.410163 0.875042 O\n0.572811 0.809389 0.384383 O\n0.914760 0.302171 0.123941 O\n0.410163 0.173779 0.375042 O\n0.078075 0.666568 0.129106 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sn",
"H",
"O"
],
"chemical_system": "H-O-Sn",
"density": 4.576728859224773,
"density_atomic": 0.058760909627497956,
"volume": 612.6521905160113,
"volume_molar": 10.248549245027103,
"formula_full": "Sn12 H8 O16",
"formula_reduced": "Sn3(HO2)2",
"formula_anonymous": "A2B3C4",
"energy": -208.45923775,
"energy_per_atom": -5.790534381944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.46723775,
"band_gap": 2.4431000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.116000Z",
"spacegroup": 9
},
{
"id": "mp-772261",
"created_at": "2022-09-04T14:40:40.445309Z",
"structure_string": "La2 As2 O8\n1.0\n-3.733407 3.733407 3.315027\n3.733407 -3.733407 3.315027\n3.733407 3.733407 -3.315027\nLa As O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.750000 0.500000 La\n0.500000 0.500000 0.000000 As\n0.750000 0.250000 0.500000 As\n0.334267 0.511945 0.177679 O\n0.843412 0.665733 0.177679 O\n0.406588 0.084267 0.322321 O\n0.488055 0.665733 0.822321 O\n0.915733 0.593412 0.677679 O\n0.915733 0.238055 0.322321 O\n0.334267 0.156588 0.822321 O\n0.761945 0.084267 0.677679 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"La",
"As",
"O"
],
"chemical_system": "As-La-O",
"density": 4.992202163372369,
"density_atomic": 0.06492672693305669,
"volume": 184.82373233403115,
"volume_molar": 9.275287765867493,
"formula_full": "La2 As2 O8",
"formula_reduced": "LaAsO4",
"formula_anonymous": "ABC4",
"energy": -92.8799929,
"energy_per_atom": -7.739999408333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.3839929,
"band_gap": 3.8186,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.602000Z",
"spacegroup": 141
},
{
"id": "mp-1195788",
"created_at": "2022-09-04T14:40:40.455780Z",
"structure_string": "K8 Mo8 Se8 O44\n1.0\n6.898821 0.000000 0.000000\n0.000000 10.470164 0.000000\n0.000000 0.000000 15.089425\nK Mo Se O\n8 8 8 44\ndirect\n0.470263 0.527592 0.750000 K\n0.029737 0.027592 0.750000 K\n0.529737 0.472408 0.250000 K\n0.970263 0.972408 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.478836 0.163820 0.626885 Mo\n0.021164 0.663820 0.873115 Mo\n0.521164 0.836180 0.126885 Mo\n0.978836 0.336180 0.373115 Mo\n0.521164 0.836180 0.373115 Mo\n0.978836 0.336180 0.126885 Mo\n0.478836 0.163820 0.873115 Mo\n0.021164 0.663820 0.626885 Mo\n0.510670 0.162024 0.387861 Se\n0.989330 0.662024 0.112139 Se\n0.489330 0.837976 0.887861 Se\n0.010670 0.337976 0.612139 Se\n0.489330 0.837976 0.612139 Se\n0.010670 0.337976 0.887861 Se\n0.510670 0.162024 0.112139 Se\n0.989330 0.662024 0.387861 Se\n0.544409 0.322363 0.644526 O\n0.955591 0.822363 0.855474 O\n0.455591 0.677637 0.144526 O\n0.044409 0.177637 0.355474 O\n0.455591 0.677637 0.355474 O\n0.044409 0.177637 0.144526 O\n0.544409 0.322363 0.855474 O\n0.955591 0.822363 0.644526 O\n0.704804 0.088666 0.615704 O\n0.795196 0.588666 0.884296 O\n0.295196 0.911334 0.115704 O\n0.204804 0.411334 0.384296 O\n0.295196 0.911334 0.384296 O\n0.204804 0.411334 0.115704 O\n0.704804 0.088666 0.884296 O\n0.795196 0.588666 0.615704 O\n0.429705 0.119936 0.750000 O\n0.070295 0.619936 0.750000 O\n0.570295 0.880064 0.250000 O\n0.929705 0.380064 0.250000 O\n0.421090 0.186498 0.495962 O\n0.078910 0.686498 0.004038 O\n0.578910 0.813502 0.995962 O\n0.921090 0.313502 0.504038 O\n0.578910 0.813502 0.504038 O\n0.921090 0.313502 0.995962 O\n0.421090 0.186498 0.004038 O\n0.078910 0.686498 0.495962 O\n0.660465 0.292250 0.372651 O\n0.839535 0.792250 0.127349 O\n0.339535 0.707750 0.872651 O\n0.160465 0.207750 0.627349 O\n0.339535 0.707750 0.627349 O\n0.160465 0.207750 0.872651 O\n0.660465 0.292250 0.127349 O\n0.839535 0.792250 0.372651 O\n0.663880 0.033324 0.396707 O\n0.836120 0.533324 0.103293 O\n0.336120 0.966676 0.896707 O\n0.163880 0.466676 0.603293 O\n0.336120 0.966676 0.603293 O\n0.163880 0.466676 0.896707 O\n0.663880 0.033324 0.103293 O\n0.836120 0.533324 0.396707 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"K",
"Mo",
"Se",
"O"
],
"chemical_system": "K-Mo-O-Se",
"density": 3.68076241181482,
"density_atomic": 0.06238897648095877,
"volume": 1089.9361367268739,
"volume_molar": 9.652571815852705,
"formula_full": "K8 Mo8 Se8 O44",
"formula_reduced": "K2Mo2Se2O11",
"formula_anonymous": "A2B2C2D11",
"energy": -465.53738444,
"energy_per_atom": -6.846138006470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -409.69338444,
"band_gap": 2.787,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009335,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.415000Z",
"spacegroup": 62
}
]
}