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=-formation_energy_per_atom&page=67",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=65",
"results": [
{
"id": "mp-1204766",
"created_at": "2022-09-04T14:43:16.764353Z",
"structure_string": "Ca2 Mg4 Mn2 Fe4 P8 O52\n1.0\n6.914031 0.000000 0.000000\n0.000000 10.313359 0.000000\n0.000000 5.026936 13.748426\nCa Mg Mn Fe P O\n2 4 2 4 8 52\ndirect\n0.025116 0.000000 0.250000 Ca\n0.974884 0.000000 0.750000 Ca\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.507140 0.500000 0.250000 Mg\n0.492860 0.500000 0.750000 Mg\n0.525425 0.000000 0.250000 Mn\n0.474575 0.000000 0.750000 Mn\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.722822 0.186637 0.301201 P\n0.722822 0.813363 0.198799 P\n0.277178 0.813363 0.698799 P\n0.277178 0.186637 0.801201 P\n0.256715 0.800166 0.423232 P\n0.256715 0.199834 0.076768 P\n0.743285 0.199834 0.576768 P\n0.743285 0.800166 0.923232 P\n0.728119 0.139253 0.207453 O\n0.728119 0.860747 0.292547 O\n0.271881 0.860747 0.792547 O\n0.271881 0.139253 0.707453 O\n0.673796 0.335162 0.278838 O\n0.673796 0.664838 0.221162 O\n0.326204 0.664838 0.721162 O\n0.326204 0.335162 0.778838 O\n0.912971 0.137254 0.356159 O\n0.912971 0.862746 0.143841 O\n0.087029 0.862746 0.643841 O\n0.087029 0.137254 0.856159 O\n0.548622 0.081603 0.351133 O\n0.548622 0.918397 0.148867 O\n0.451378 0.918397 0.648867 O\n0.451378 0.081603 0.851133 O\n0.323234 0.870729 0.312799 O\n0.323234 0.129271 0.187201 O\n0.676766 0.129271 0.687201 O\n0.676766 0.870729 0.812799 O\n0.206978 0.650340 0.444651 O\n0.206978 0.349660 0.055349 O\n0.793022 0.349660 0.555349 O\n0.793022 0.650340 0.944651 O\n0.064338 0.880184 0.425851 O\n0.064338 0.119816 0.074149 O\n0.935662 0.119816 0.574149 O\n0.935662 0.880184 0.925851 O\n0.411741 0.824594 0.491223 O\n0.411741 0.175406 0.008777 O\n0.588259 0.175406 0.508777 O\n0.588259 0.824594 0.991223 O\n0.249374 0.068750 0.480165 O\n0.249374 0.931250 0.019835 O\n0.750626 0.931250 0.519835 O\n0.750626 0.068750 0.980165 O\n0.240294 0.379486 0.297807 O\n0.240294 0.620514 0.202193 O\n0.759706 0.620514 0.702193 O\n0.759706 0.379486 0.797807 O\n0.763656 0.363211 0.003597 O\n0.763656 0.636789 0.496403 O\n0.236344 0.636789 0.996403 O\n0.236344 0.363211 0.503597 O\n0.939586 0.452521 0.872001 O\n0.939586 0.547479 0.627999 O\n0.060414 0.547479 0.127999 O\n0.060414 0.452521 0.372001 O\n0.407410 0.541131 0.103998 O\n0.407410 0.458869 0.396002 O\n0.592590 0.458869 0.896002 O\n0.592590 0.541131 0.603998 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Ca",
"Mg",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Ca-Fe-Mg-Mn-O-P",
"density": 2.693819948672888,
"density_atomic": 0.0734426025060444,
"volume": 980.3574157666095,
"volume_molar": 8.199792156744953,
"formula_full": "Ca2 Mg4 Mn2 Fe4 P8 O52",
"formula_reduced": "CaMg2MnFe2(P2O13)2",
"formula_anonymous": "ABC2D2E4F26",
"energy": -481.52803351,
"energy_per_atom": -6.687889354305556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -433.44403351,
"band_gap": 0.3988,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.9839738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.415000Z",
"spacegroup": 13
},
{
"id": "mp-318",
"created_at": "2022-09-04T14:43:16.793418Z",
"structure_string": "Sr2 Ir4\n1.0\n0.000000 3.879372 3.879372\n3.879372 0.000000 3.879372\n3.879372 3.879372 0.000000\nSr Ir\n2 4\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Sr\n0.625000 0.125000 0.625000 Ir\n0.625000 0.625000 0.125000 Ir\n0.125000 0.625000 0.625000 Ir\n0.625000 0.625000 0.625000 Ir\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sr",
"Ir"
],
"chemical_system": "Ir-Sr",
"density": 13.426304696826278,
"density_atomic": 0.05138507255454594,
"volume": 116.76542820156418,
"volume_molar": 11.719630742191551,
"formula_full": "Sr2 Ir4",
"formula_reduced": "SrIr2",
"formula_anonymous": "AB2",
"energy": -40.39738803,
"energy_per_atom": -6.732898005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.39738803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4347361,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.508000Z",
"spacegroup": 227
},
{
"id": "mp-1245011",
"created_at": "2022-09-04T14:43:16.804913Z",
"structure_string": "Co30 O60\n1.0\n10.383699 0.045309 0.113185\n0.066768 10.706832 0.294574\n0.103948 0.290968 10.639597\nCo O\n30 60\ndirect\n0.378336 0.189307 0.701612 Co\n0.599812 0.249254 0.532407 Co\n0.973821 0.605762 0.370939 Co\n0.516622 0.988288 0.466876 Co\n0.574841 0.622148 0.151734 Co\n0.432201 0.186879 0.058403 Co\n0.859019 0.087037 0.807489 Co\n0.791353 0.096613 0.326787 Co\n0.935666 0.457332 0.904612 Co\n0.284414 0.689554 0.331910 Co\n0.036340 0.068358 0.526909 Co\n0.916839 0.537280 0.647028 Co\n0.787897 0.232584 0.077368 Co\n0.173739 0.402389 0.775808 Co\n0.150911 0.178514 0.952268 Co\n0.202120 0.925589 0.782694 Co\n0.627029 0.719891 0.639474 Co\n0.316661 0.981881 0.189283 Co\n0.559421 0.375623 0.252703 Co\n0.846094 0.289406 0.619772 Co\n0.639280 0.314192 0.815655 Co\n0.286895 0.710287 0.037711 Co\n0.446945 0.488509 0.957351 Co\n0.403251 0.496420 0.657277 Co\n0.364894 0.204955 0.383639 Co\n0.948594 0.713165 0.047371 Co\n0.041128 0.309880 0.405202 Co\n0.788572 0.821677 0.218635 Co\n0.818382 0.459771 0.216123 Co\n0.438467 0.949948 0.909531 Co\n0.811109 0.722188 0.696548 O\n0.106520 0.968203 0.657205 O\n0.464552 0.663889 0.023457 O\n0.621093 0.761013 0.211025 O\n0.940470 0.160118 0.400822 O\n0.656705 0.109700 0.433149 O\n0.759742 0.202291 0.916676 O\n0.449147 0.138015 0.553173 O\n0.573151 0.554470 0.710853 O\n0.001991 0.077603 0.926979 O\n0.812671 0.920727 0.338543 O\n0.251161 0.142997 0.087481 O\n0.129396 0.991951 0.287730 O\n0.394064 0.029038 0.346915 O\n0.362453 0.028272 0.769777 O\n0.801982 0.929261 0.730927 O\n0.858348 0.608617 0.500826 O\n0.560986 0.464254 0.095070 O\n0.335875 0.502263 0.829764 O\n0.249084 0.244747 0.803069 O\n0.437830 0.261416 0.215499 O\n0.883170 0.655364 0.217263 O\n0.600952 0.873731 0.880716 O\n0.980010 0.381043 0.556945 O\n0.072319 0.343667 0.910967 O\n0.466461 0.018410 0.065143 O\n0.305250 0.795753 0.198032 O\n0.253966 0.437436 0.618181 O\n0.861297 0.819644 0.762575 O\n0.499763 0.332624 0.415210 O\n0.108406 0.990024 0.931238 O\n0.248033 0.692703 0.669154 O\n0.296309 0.837715 0.911088 O\n0.489181 0.327628 0.679595 O\n0.351545 0.531655 0.281056 O\n0.735995 0.289936 0.233216 O\n0.297274 0.798911 0.664267 O\n0.798782 0.088554 0.150532 O\n0.852922 0.391790 0.052360 O\n0.975607 0.438681 0.300851 O\n0.699853 0.200803 0.684674 O\n0.480201 0.633596 0.524478 O\n0.114531 0.954199 0.402970 O\n0.130186 0.661439 0.401842 O\n0.276129 0.511645 0.081202 O\n0.579355 0.873093 0.568067 O\n0.732293 0.350558 0.500772 O\n0.195555 0.228424 0.424912 O\n0.819854 0.407894 0.752326 O\n0.588911 0.769178 0.831009 O\n0.044243 0.529479 0.765857 O\n0.602063 0.504136 0.831118 O\n0.499101 0.301242 0.940980 O\n0.266910 0.470925 0.204575 O\n0.115153 0.700243 0.035748 O\n0.410274 0.715022 0.455557 O\n0.660783 0.522586 0.279110 O\n0.878391 0.609061 0.946378 O\n0.856780 0.852190 0.056576 O\n0.950302 0.158063 0.659398 O\n",
"nsites": 90,
"nelements": 2,
"elements": [
"Co",
"O"
],
"chemical_system": "Co-O",
"density": 3.8329442409479624,
"density_atomic": 0.07615316177390635,
"volume": 1181.8288026858818,
"volume_molar": 7.9079326711073845,
"formula_full": "Co30 O60",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
"energy": -544.65147583,
"energy_per_atom": -6.0516830647777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.51147583000005,
"band_gap": 0.0387,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 86.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.529000Z",
"spacegroup": 1
},
{
"id": "mp-861498",
"created_at": "2022-09-04T14:43:16.829147Z",
"structure_string": "Pr2 Hg1 Pb1\n1.0\n0.000000 3.921596 3.921596\n3.921596 0.000000 3.921596\n3.921596 3.921596 0.000000\nPr Hg Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pr",
"Hg",
"Pb"
],
"chemical_system": "Hg-Pb-Pr",
"density": 9.493604596572995,
"density_atomic": 0.0331620555817091,
"volume": 120.61978456505103,
"volume_molar": 18.159733027290315,
"formula_full": "Pr2 Hg1 Pb1",
"formula_reduced": "Pr2HgPb",
"formula_anonymous": "ABC2",
"energy": -15.646215,
"energy_per_atom": -3.91155375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.646215,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.005462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.286000Z",
"spacegroup": 225
},
{
"id": "mp-5777",
"created_at": "2022-09-04T14:43:16.927208Z",
"structure_string": "Ba1 Ti1 O3\n1.0\n2.902804 -2.927646 0.000000\n2.902804 2.927646 0.000000\n0.000000 0.000000 3.987531\nBa Ti O\n1 1 3\ndirect\n0.992521 0.007479 0.000000 Ba\n0.475486 0.524514 0.500000 Ti\n0.509612 0.972987 0.500000 O\n0.027013 0.490388 0.500000 O\n0.515468 0.484532 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 5.713375576803297,
"density_atomic": 0.0737733765326325,
"volume": 67.77512749180362,
"volume_molar": 8.163027155651744,
"formula_full": "Ba1 Ti1 O3",
"formula_reduced": "BaTiO3",
"formula_anonymous": "ABC3",
"energy": -42.11716901,
"energy_per_atom": -8.423433802,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.05616901,
"band_gap": 2.4435,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.58e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.774000Z",
"spacegroup": 38
},
{
"id": "mp-1215550",
"created_at": "2022-09-04T14:43:18.390720Z",
"structure_string": "Zn2 In1 Ag1 Te4\n1.0\n0.000000 0.000000 -6.378959\n6.378959 0.000000 0.000000\n3.189479 -6.344875 -3.189479\nZn In Ag Te\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Ag\n0.379643 0.886232 0.734126 Te\n0.620357 0.620357 0.265874 Te\n0.886232 0.379643 0.734126 Te\n0.113768 0.113768 0.265874 Te\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Zn",
"In",
"Ag",
"Te"
],
"chemical_system": "Ag-In-Te-Zn",
"density": 5.556380657282835,
"density_atomic": 0.03098612688384853,
"volume": 258.18005683601547,
"volume_molar": 19.43495804614107,
"formula_full": "Zn2 In1 Ag1 Te4",
"formula_reduced": "Zn2InAgTe4",
"formula_anonymous": "ABC2D4",
"energy": -25.33790504,
"energy_per_atom": -3.16723813,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.64990504,
"band_gap": 1.2843,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.898000Z",
"spacegroup": 121
},
{
"id": "mp-1196460",
"created_at": "2022-09-04T14:43:16.760363Z",
"structure_string": "Zn4 B12 H12 O28\n1.0\n9.971339 0.000000 0.000000\n0.000000 6.940531 0.000000\n0.000000 4.522923 7.484042\nZn B H O\n4 12 12 28\ndirect\n0.220205 0.782378 0.650321 Zn\n0.279795 0.782378 0.150321 Zn\n0.779795 0.217622 0.349679 Zn\n0.720205 0.217622 0.849679 Zn\n0.333467 0.111481 0.285393 B\n0.166533 0.111481 0.785393 B\n0.666533 0.888519 0.714607 B\n0.833467 0.888519 0.214607 B\n0.328897 0.234484 0.515888 B\n0.171103 0.234484 0.015888 B\n0.671103 0.765516 0.484112 B\n0.828897 0.765516 0.984112 B\n0.485344 0.416617 0.254187 B\n0.014656 0.416617 0.754187 B\n0.514656 0.583383 0.745813 B\n0.985344 0.583383 0.245813 B\n0.034179 0.691498 0.484719 H\n0.465821 0.691498 0.984719 H\n0.965821 0.308502 0.515281 H\n0.534179 0.308502 0.015281 H\n0.344119 0.436254 0.714920 H\n0.155881 0.436254 0.214920 H\n0.655881 0.563746 0.285080 H\n0.844119 0.563746 0.785080 H\n0.085780 0.784079 0.896176 H\n0.414220 0.784079 0.396176 H\n0.914220 0.215921 0.103824 H\n0.585780 0.215921 0.603824 H\n0.288942 0.082494 0.464709 O\n0.211058 0.082494 0.964709 O\n0.711058 0.917506 0.535291 O\n0.788942 0.917506 0.035291 O\n0.425690 0.389254 0.418409 O\n0.074310 0.389254 0.918409 O\n0.574310 0.610746 0.581591 O\n0.925690 0.610746 0.081591 O\n0.459641 0.229734 0.228542 O\n0.040359 0.229734 0.728542 O\n0.540359 0.770266 0.771458 O\n0.959641 0.770266 0.271458 O\n0.221329 0.228805 0.163123 O\n0.278671 0.228805 0.663123 O\n0.778671 0.771195 0.836877 O\n0.721329 0.771195 0.336877 O\n0.069412 0.638498 0.606184 O\n0.430588 0.638498 0.106184 O\n0.930588 0.361502 0.393816 O\n0.569412 0.361502 0.893816 O\n0.365892 0.556714 0.740338 O\n0.134108 0.556714 0.240338 O\n0.634108 0.443286 0.259662 O\n0.865892 0.443286 0.759662 O\n0.158950 0.877749 0.818556 O\n0.341050 0.877749 0.318556 O\n0.841050 0.122251 0.181444 O\n0.658950 0.122251 0.681444 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Zn",
"B",
"H",
"O"
],
"chemical_system": "B-H-O-Zn",
"density": 2.729757425483529,
"density_atomic": 0.10811989896364212,
"volume": 517.9435102767839,
"volume_molar": 5.56987272252732,
"formula_full": "Zn4 B12 H12 O28",
"formula_reduced": "ZnB3H3O7",
"formula_anonymous": "AB3C3D7",
"energy": -387.9476918,
"energy_per_atom": -6.927637353571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.7116918,
"band_gap": 4.677700000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0057402,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.460000Z",
"spacegroup": 14
},
{
"id": "mp-1208533",
"created_at": "2022-09-04T14:43:16.760897Z",
"structure_string": "Ta12 Se48 I4\n1.0\n9.719192 0.000000 0.000000\n0.000000 9.719192 0.000000\n0.000000 0.000000 19.362609\nTa Se I\n12 48 4\ndirect\n0.000000 0.500000 0.079161 Ta\n0.000000 0.500000 0.920839 Ta\n0.500000 0.000000 0.079161 Ta\n0.500000 0.000000 0.420839 Ta\n0.500000 0.000000 0.920839 Ta\n0.500000 0.000000 0.579161 Ta\n0.000000 0.500000 0.420839 Ta\n0.000000 0.500000 0.579161 Ta\n0.000000 0.500000 0.250000 Ta\n0.000000 0.500000 0.750000 Ta\n0.500000 0.000000 0.250000 Ta\n0.500000 0.000000 0.750000 Ta\n0.221760 0.480731 0.000000 Se\n0.778240 0.519269 0.000000 Se\n0.519269 0.221760 0.000000 Se\n0.278240 0.980731 0.500000 Se\n0.480731 0.778240 0.000000 Se\n0.721760 0.019269 0.500000 Se\n0.980731 0.721760 0.500000 Se\n0.019269 0.278240 0.500000 Se\n0.290128 0.048530 0.328458 Se\n0.709872 0.951470 0.671542 Se\n0.709872 0.951470 0.328458 Se\n0.951470 0.290128 0.328458 Se\n0.209872 0.548530 0.171542 Se\n0.290128 0.048530 0.671542 Se\n0.048530 0.709872 0.671542 Se\n0.790128 0.451470 0.828458 Se\n0.048530 0.709872 0.328458 Se\n0.790128 0.451470 0.171542 Se\n0.951470 0.290128 0.671542 Se\n0.209872 0.548530 0.828458 Se\n0.548530 0.790128 0.171542 Se\n0.451470 0.209872 0.828458 Se\n0.451470 0.209872 0.171542 Se\n0.548530 0.790128 0.828458 Se\n0.123077 0.315927 0.160105 Se\n0.876923 0.684073 0.839895 Se\n0.876923 0.684073 0.160105 Se\n0.684073 0.123077 0.160105 Se\n0.376923 0.815927 0.339895 Se\n0.123077 0.315927 0.839895 Se\n0.315927 0.876923 0.839895 Se\n0.623077 0.184073 0.660105 Se\n0.315927 0.876923 0.160105 Se\n0.623077 0.184073 0.339895 Se\n0.684073 0.123077 0.839895 Se\n0.376923 0.815927 0.660105 Se\n0.815927 0.623077 0.339895 Se\n0.184073 0.376923 0.660105 Se\n0.184073 0.376923 0.339895 Se\n0.815927 0.623077 0.660105 Se\n0.303223 0.105851 0.000000 Se\n0.696777 0.894149 0.000000 Se\n0.894149 0.303223 0.000000 Se\n0.196777 0.605851 0.500000 Se\n0.105851 0.696777 0.000000 Se\n0.803223 0.394149 0.500000 Se\n0.605851 0.803223 0.500000 Se\n0.394149 0.196777 0.500000 Se\n0.000000 0.000000 0.130198 I\n0.000000 0.000000 0.869802 I\n0.500000 0.500000 0.369802 I\n0.500000 0.500000 0.630198 I\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ta",
"Se",
"I"
],
"chemical_system": "I-Se-Ta",
"density": 5.873093475262159,
"density_atomic": 0.03499095334726058,
"volume": 1829.0441922186303,
"volume_molar": 17.210564971564203,
"formula_full": "Ta12 Se48 I4",
"formula_reduced": "Ta3Se12I",
"formula_anonymous": "AB3C12",
"energy": -374.18247316,
"energy_per_atom": -5.846601143125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.01047316,
"band_gap": 0.1796999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0127013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.057000Z",
"spacegroup": 128
},
{
"id": "mp-1094287",
"created_at": "2022-09-04T14:43:16.762357Z",
"structure_string": "Sr1 Mg5\n1.0\n1.753489 -8.954265 0.000000\n1.753489 8.954265 0.000000\n0.000000 0.000000 5.315714\nSr Mg\n1 5\ndirect\n0.779125 0.220875 0.000000 Sr\n0.997821 0.002179 0.500000 Mg\n0.355315 0.644685 0.500000 Mg\n0.646170 0.353830 0.500000 Mg\n0.099902 0.900098 0.000000 Mg\n0.455001 0.544999 0.000000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.080520467696003,
"density_atomic": 0.03594402098502814,
"volume": 166.9262323906164,
"volume_molar": 16.75422113321272,
"formula_full": "Sr1 Mg5",
"formula_reduced": "SrMg5",
"formula_anonymous": "AB5",
"energy": -9.29704766,
"energy_per_atom": -1.5495079433333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.29704766,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.573000Z",
"spacegroup": 38
},
{
"id": "mp-1181264",
"created_at": "2022-09-04T14:43:16.774732Z",
"structure_string": "Ge1 Te1\n1.0\n6.691573 7.305897 0.000000\n-6.691573 7.305897 0.000000\n0.000000 1.751909 5.685961\nGe Te\n1 1\ndirect\n0.006316 0.006316 0.972151 Ge\n0.951684 0.951684 0.632849 Te\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ge",
"Te"
],
"chemical_system": "Ge-Te",
"density": 0.5980869089185615,
"density_atomic": 0.00359744661752454,
"volume": 555.9498757416536,
"volume_molar": 167.40042036103736,
"formula_full": "Ge1 Te1",
"formula_reduced": "GeTe",
"formula_anonymous": "AB",
"energy": -6.759738329999999,
"energy_per_atom": -3.3798691649999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.33773833,
"band_gap": 2.1769,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.811000Z",
"spacegroup": 8
},
{
"id": "mp-1199469",
"created_at": "2022-09-04T14:43:16.786658Z",
"structure_string": "Na12 H16 Au4 S16 O32\n1.0\n11.608287 0.000000 0.000000\n0.000000 5.510166 0.000000\n0.000000 2.527611 18.255743\nNa H Au S O\n12 16 4 16 32\ndirect\n0.824326 0.654734 0.716315 Na\n0.324326 0.345266 0.783685 Na\n0.175674 0.345266 0.283685 Na\n0.675674 0.654734 0.216315 Na\n0.587480 0.317396 0.875063 Na\n0.087480 0.682604 0.624937 Na\n0.412520 0.682604 0.124937 Na\n0.912520 0.317396 0.375063 Na\n0.398132 0.759977 0.912599 Na\n0.898132 0.240023 0.587401 Na\n0.601868 0.240023 0.087401 Na\n0.101868 0.759977 0.412599 Na\n0.805934 0.527380 0.869486 H\n0.305934 0.472620 0.630514 H\n0.194066 0.472620 0.130514 H\n0.694066 0.527380 0.369486 H\n0.828282 0.277831 0.841395 H\n0.328282 0.722169 0.658605 H\n0.171718 0.722169 0.158605 H\n0.671718 0.277831 0.341395 H\n0.205145 0.808365 0.802435 H\n0.705145 0.191635 0.697565 H\n0.794855 0.191635 0.197565 H\n0.294855 0.808365 0.302435 H\n0.179169 0.626260 0.873530 H\n0.679169 0.373740 0.626470 H\n0.820831 0.373740 0.126470 H\n0.320831 0.626260 0.373530 H\n0.565001 0.851506 0.571428 Au\n0.065001 0.148494 0.928572 Au\n0.434999 0.148494 0.428572 Au\n0.934999 0.851506 0.071428 Au\n0.460458 0.025513 0.657592 S\n0.960458 0.974487 0.842408 S\n0.539542 0.974487 0.342408 S\n0.039542 0.025513 0.157592 S\n0.672961 0.647484 0.493996 S\n0.172961 0.352516 0.006004 S\n0.327039 0.352516 0.506004 S\n0.827039 0.647484 0.993996 S\n0.534535 0.879096 0.758059 S\n0.034535 0.120904 0.741941 S\n0.465465 0.120904 0.241941 S\n0.965465 0.879096 0.258059 S\n0.840312 0.781850 0.500260 S\n0.340312 0.218150 0.999740 S\n0.159688 0.218150 0.499740 S\n0.659688 0.781850 0.000260 S\n0.481588 0.032903 0.809973 O\n0.981588 0.967097 0.690027 O\n0.518412 0.967097 0.190027 O\n0.018412 0.032903 0.309973 O\n0.660780 0.914768 0.752892 O\n0.160780 0.085232 0.747108 O\n0.339220 0.085232 0.247108 O\n0.839220 0.914768 0.252892 O\n0.502324 0.619680 0.777874 O\n0.002324 0.380320 0.722126 O\n0.497676 0.380320 0.222126 O\n0.997676 0.619680 0.277874 O\n0.842691 0.050802 0.481924 O\n0.342691 0.949198 0.018076 O\n0.157309 0.949198 0.518076 O\n0.657309 0.050802 0.981924 O\n0.904930 0.657152 0.446870 O\n0.404930 0.342848 0.053130 O\n0.095070 0.342848 0.553130 O\n0.595070 0.657152 0.946870 O\n0.882926 0.706062 0.576191 O\n0.382926 0.293938 0.923809 O\n0.117074 0.293938 0.423809 O\n0.617074 0.706062 0.076191 O\n0.777163 0.423243 0.834336 O\n0.277163 0.576757 0.665664 O\n0.222837 0.576757 0.165664 O\n0.722837 0.423243 0.334336 O\n0.239498 0.675444 0.837373 O\n0.739498 0.324556 0.662627 O\n0.760502 0.324556 0.162627 O\n0.260502 0.675444 0.337373 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Na",
"H",
"Au",
"S",
"O"
],
"chemical_system": "Au-H-Na-O-S",
"density": 2.9932738217765573,
"density_atomic": 0.06851058157201109,
"volume": 1167.7028301958355,
"volume_molar": 8.790088511612126,
"formula_full": "Na12 H16 Au4 S16 O32",
"formula_reduced": "Na3H4Au(SO2)4",
"formula_anonymous": "AB3C4D4E8",
"energy": -427.7558449,
"energy_per_atom": -5.34694806125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.7718449,
"band_gap": 3.2094,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010948,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.949000Z",
"spacegroup": 14
},
{
"id": "mp-1184202",
"created_at": "2022-09-04T14:43:16.792447Z",
"structure_string": "Er1 Lu1 Cu2\n1.0\n0.000000 3.416625 3.416625\n3.416625 0.000000 3.416625\n3.416625 3.416625 0.000000\nEr Lu Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Lu\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Er",
"Lu",
"Cu"
],
"chemical_system": "Cu-Er-Lu",
"density": 9.769995641163,
"density_atomic": 0.05014620278446819,
"volume": 79.76675755873826,
"volume_molar": 12.009166049687897,
"formula_full": "Er1 Lu1 Cu2",
"formula_reduced": "ErLuCu2",
"formula_anonymous": "ABC2",
"energy": -18.44841872,
"energy_per_atom": -4.61210468,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.44841872,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.79e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.233000Z",
"spacegroup": 225
}
]
}