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_theoretical&page=10232",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=10230",
"results": [
{
"id": "mp-1188271",
"created_at": "2022-09-04T14:40:11.321352Z",
"structure_string": "Er6 Ir1 I10\n1.0\n7.682983 0.000000 0.000000\n-2.450411 9.311748 0.000000\n-1.167703 -3.328008 8.995413\nEr Ir I\n6 1 10\ndirect\n0.525895 0.716484 0.414730 Er\n0.474105 0.283516 0.585270 Er\n0.150830 0.872692 0.333721 Er\n0.849170 0.127308 0.666279 Er\n0.611817 0.039188 0.259225 Er\n0.388183 0.960812 0.740775 Er\n0.500000 0.000000 0.500000 Ir\n0.715471 0.738319 0.150447 I\n0.284529 0.261681 0.849553 I\n0.047295 0.183847 0.407642 I\n0.952705 0.816153 0.592358 I\n0.586520 0.373106 0.320479 I\n0.413480 0.626894 0.679521 I\n0.143124 0.544228 0.225845 I\n0.856876 0.455772 0.774155 I\n0.761630 0.088998 0.964879 I\n0.238370 0.911002 0.035121 I\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Er",
"Ir",
"I"
],
"chemical_system": "Er-I-Ir",
"density": 6.359915637988823,
"density_atomic": 0.026415980006854235,
"volume": 643.5498510972888,
"volume_molar": 22.79733993755832,
"formula_full": "Er6 Ir1 I10",
"formula_reduced": "Er6IrI10",
"formula_anonymous": "AB6C10",
"energy": -76.58673165,
"energy_per_atom": -4.5051018617647065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.79673165,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0006098,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.767000Z",
"spacegroup": 2
},
{
"id": "mp-541157",
"created_at": "2022-09-04T14:40:08.571908Z",
"structure_string": "Eu4 Cd4 B20 O40\n1.0\n7.985975 0.000000 0.000000\n0.000000 8.758185 0.000000\n0.000000 8.528903 9.713252\nEu Cd B O\n4 4 20 40\ndirect\n0.176181 0.958561 0.237647 Eu\n0.676181 0.041439 0.262353 Eu\n0.823819 0.041439 0.762353 Eu\n0.323819 0.958561 0.737647 Eu\n0.404035 0.471399 0.127317 Cd\n0.904035 0.528601 0.372683 Cd\n0.595965 0.528601 0.872683 Cd\n0.095965 0.471399 0.627317 Cd\n0.573037 0.667435 0.245575 B\n0.073037 0.332565 0.254425 B\n0.426963 0.332565 0.754425 B\n0.926963 0.667435 0.745575 B\n0.322048 0.077446 0.406687 B\n0.822048 0.922554 0.093313 B\n0.677952 0.922554 0.593313 B\n0.177952 0.077446 0.906687 B\n0.530275 0.280407 0.439905 B\n0.030275 0.719593 0.060095 B\n0.469725 0.719593 0.560095 B\n0.969725 0.280407 0.939905 B\n0.607361 0.852618 0.989634 B\n0.107361 0.147382 0.510366 B\n0.392639 0.147382 0.010366 B\n0.892639 0.852618 0.489634 B\n0.326472 0.531487 0.403084 B\n0.826472 0.468513 0.096916 B\n0.673528 0.468513 0.596916 B\n0.173528 0.531487 0.903084 B\n0.705007 0.814184 0.215295 O\n0.205007 0.185816 0.284705 O\n0.294993 0.185816 0.784705 O\n0.794993 0.814184 0.715295 O\n0.532464 0.709887 0.115936 O\n0.032464 0.290113 0.384064 O\n0.467536 0.290113 0.884064 O\n0.967536 0.709887 0.615936 O\n0.419318 0.693267 0.294620 O\n0.919318 0.306733 0.205380 O\n0.580682 0.306733 0.705380 O\n0.080682 0.693267 0.794620 O\n0.638564 0.458778 0.348307 O\n0.138564 0.541222 0.151693 O\n0.361436 0.541222 0.651693 O\n0.861436 0.458778 0.848307 O\n0.463953 0.220193 0.362252 O\n0.963953 0.779807 0.137748 O\n0.536047 0.779807 0.637748 O\n0.036047 0.220193 0.862252 O\n0.385158 0.897244 0.430594 O\n0.885158 0.102756 0.069406 O\n0.614842 0.102756 0.569406 O\n0.114842 0.897244 0.930594 O\n0.233285 0.023429 0.526381 O\n0.733285 0.976571 0.973619 O\n0.766715 0.976571 0.473619 O\n0.266715 0.023429 0.026381 O\n0.384722 0.334517 0.485341 O\n0.884722 0.665483 0.014659 O\n0.615278 0.665483 0.514659 O\n0.115278 0.334517 0.985341 O\n0.672664 0.414114 0.080070 O\n0.172664 0.585886 0.419930 O\n0.327336 0.585886 0.919930 O\n0.827336 0.414114 0.580070 O\n0.435883 0.126252 0.121387 O\n0.935883 0.873748 0.378613 O\n0.564117 0.873748 0.878613 O\n0.064117 0.126252 0.621387 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Eu",
"Cd",
"B",
"O"
],
"chemical_system": "B-Cd-Eu-O",
"density": 4.677516514278535,
"density_atomic": 0.10009265185715065,
"volume": 679.3705505679642,
"volume_molar": 6.016566299586734,
"formula_full": "Eu4 Cd4 B20 O40",
"formula_reduced": "EuCd(BO2)5",
"formula_anonymous": "ABC5D10",
"energy": -565.0174905,
"energy_per_atom": -8.309080742647058,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -537.5374905,
"band_gap": 4.019500000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999993,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.108000Z",
"spacegroup": 14
},
{
"id": "mp-636291",
"created_at": "2022-09-04T14:40:08.573332Z",
"structure_string": "Pu2 Ga12\n1.0\n5.893517 0.000000 0.000000\n0.000000 5.893517 0.000000\n0.000000 0.000000 7.687649\nPu Ga\n2 12\ndirect\n0.000000 0.500000 0.000000 Pu\n0.500000 0.000000 0.000000 Pu\n0.816075 0.316075 0.349895 Ga\n0.816075 0.683925 0.650105 Ga\n0.183925 0.683925 0.349895 Ga\n0.683925 0.183925 0.650105 Ga\n0.316075 0.816075 0.650105 Ga\n0.500000 0.500000 0.156988 Ga\n0.000000 0.000000 0.156988 Ga\n0.183925 0.316075 0.650105 Ga\n0.316075 0.183925 0.349895 Ga\n0.000000 0.000000 0.843012 Ga\n0.683925 0.816075 0.349895 Ga\n0.500000 0.500000 0.843012 Ga\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Pu",
"Ga"
],
"chemical_system": "Ga-Pu",
"density": 8.237892834891127,
"density_atomic": 0.05243067008726318,
"volume": 267.01928426051103,
"volume_molar": 11.485912253223214,
"formula_full": "Pu2 Ga12",
"formula_reduced": "PuGa6",
"formula_anonymous": "AB6",
"energy": -67.88551375,
"energy_per_atom": -4.848965267857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.88551375,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.2117858,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.725000Z",
"spacegroup": 125
},
{
"id": "mp-1197830",
"created_at": "2022-09-04T14:40:14.834097Z",
"structure_string": "C16 I16\n1.0\n16.595465 0.000000 0.000000\n0.000000 16.595465 0.000000\n0.000000 0.000000 5.185029\nC I\n16 16\ndirect\n0.960136 0.227555 0.205162 C\n0.039864 0.772445 0.205162 C\n0.272445 0.460136 0.705162 C\n0.727555 0.539864 0.705162 C\n0.539864 0.272445 0.294838 C\n0.460136 0.727555 0.294838 C\n0.227555 0.039864 0.794838 C\n0.772445 0.960136 0.794838 C\n0.008795 0.276122 0.292112 C\n0.991205 0.723878 0.292112 C\n0.223878 0.508795 0.792112 C\n0.776122 0.491205 0.792112 C\n0.491205 0.223878 0.207888 C\n0.508795 0.776122 0.207888 C\n0.276122 0.991205 0.707888 C\n0.723878 0.008795 0.707888 C\n0.881291 0.148613 0.065866 I\n0.118709 0.851387 0.065866 I\n0.351387 0.381291 0.565866 I\n0.648613 0.618709 0.565866 I\n0.618709 0.351387 0.434134 I\n0.381291 0.648613 0.434134 I\n0.148613 0.118709 0.934134 I\n0.851387 0.881291 0.934134 I\n0.087755 0.354502 0.433876 I\n0.912245 0.645498 0.433876 I\n0.145498 0.587755 0.933876 I\n0.854502 0.412245 0.933876 I\n0.412245 0.145498 0.066124 I\n0.587755 0.854502 0.066124 I\n0.354502 0.912245 0.566124 I\n0.645498 0.087755 0.566124 I\n",
"nsites": 32,
"nelements": 2,
"elements": [
"C",
"I"
],
"chemical_system": "C-I",
"density": 2.5845724676964665,
"density_atomic": 0.022408868966963785,
"volume": 1428.0060295401752,
"volume_molar": 26.873916612561416,
"formula_full": "C16 I16",
"formula_reduced": "CI",
"formula_anonymous": "AB",
"energy": -147.74228764,
"energy_per_atom": -4.61694648875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.67828764,
"band_gap": 3.4211,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0124332,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.982000Z",
"spacegroup": 86
},
{
"id": "mp-1198476",
"created_at": "2022-09-04T14:40:14.730139Z",
"structure_string": "Ce8 Sn24 Ru8\n1.0\n9.831080 0.000000 0.000000\n0.000000 9.831080 0.000000\n0.000000 0.000000 9.831080\nCe Sn Ru\n8 24 8\ndirect\n0.000000 0.500000 0.750000 Ce\n0.500000 0.250000 0.000000 Ce\n0.750000 0.000000 0.500000 Ce\n0.000000 0.500000 0.250000 Ce\n0.500000 0.750000 0.000000 Ce\n0.250000 0.000000 0.500000 Ce\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.817455 0.344240 0.500000 Sn\n0.655760 0.500000 0.817455 Sn\n0.500000 0.182545 0.655760 Sn\n0.182545 0.655760 0.500000 Sn\n0.344240 0.500000 0.182545 Sn\n0.500000 0.817455 0.344240 Sn\n0.817455 0.655760 0.500000 Sn\n0.655760 0.500000 0.182545 Sn\n0.182545 0.344240 0.500000 Sn\n0.344240 0.500000 0.817455 Sn\n0.500000 0.817455 0.655760 Sn\n0.500000 0.182545 0.344240 Sn\n0.317455 0.000000 0.844240 Sn\n0.155760 0.317455 0.000000 Sn\n0.000000 0.155760 0.682545 Sn\n0.682545 0.000000 0.155760 Sn\n0.844240 0.682545 0.000000 Sn\n0.000000 0.844240 0.317455 Sn\n0.317455 0.000000 0.155760 Sn\n0.155760 0.682545 0.000000 Sn\n0.682545 0.000000 0.844240 Sn\n0.844240 0.317455 0.000000 Sn\n0.000000 0.155760 0.317455 Sn\n0.000000 0.844240 0.682545 Sn\n0.750000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.750000 0.750000 0.250000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ce",
"Sn",
"Ru"
],
"chemical_system": "Ce-Ru-Sn",
"density": 8.351020351726445,
"density_atomic": 0.04209749953550621,
"volume": 950.1751990343957,
"volume_molar": 14.305221988115367,
"formula_full": "Ce8 Sn24 Ru8",
"formula_reduced": "CeSn3Ru",
"formula_anonymous": "ABC3",
"energy": -238.70214478000003,
"energy_per_atom": -5.9675536195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.70214478000003,
"band_gap": 0.0053,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0645792,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.668000Z",
"spacegroup": 223
},
{
"id": "mp-2733",
"created_at": "2022-09-04T14:41:11.838589Z",
"structure_string": "Al8 Mo3\n1.0\n1.827115 4.616216 0.000000\n-1.827115 4.616216 0.000000\n0.000000 1.880255 9.908772\nAl Mo\n8 3\ndirect\n0.727682 0.727682 0.909820 Al\n0.272318 0.272318 0.090180 Al\n0.539837 0.539837 0.179147 Al\n0.460163 0.460163 0.820853 Al\n0.813460 0.813460 0.277881 Al\n0.186540 0.186540 0.722119 Al\n0.631805 0.631805 0.541703 Al\n0.368195 0.368195 0.458297 Al\n0.000000 0.000000 0.000000 Mo\n0.905411 0.905411 0.659461 Mo\n0.094589 0.094589 0.340539 Mo\n",
"nsites": 11,
"nelements": 2,
"elements": [
"Al",
"Mo"
],
"chemical_system": "Al-Mo",
"density": 5.003746922251465,
"density_atomic": 0.06580984214312512,
"volume": 167.14825080535655,
"volume_molar": 9.150820855796733,
"formula_full": "Al8 Mo3",
"formula_reduced": "Al8Mo3",
"formula_anonymous": "A3B8",
"energy": -66.19477555,
"energy_per_atom": -6.017706868181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.19477555,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.09e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.359000Z",
"spacegroup": 12
},
{
"id": "mp-505765",
"created_at": "2022-09-04T14:40:11.344050Z",
"structure_string": "Ba20 Co20 N20\n1.0\n5.474483 0.000000 0.000000\n0.000000 9.708852 0.000000\n0.000000 0.000000 23.620387\nBa Co N\n20 20 20\ndirect\n0.005426 0.998148 0.250000 Ba\n0.506541 0.158906 0.451428 Ba\n0.959848 0.671938 0.848985 Ba\n0.540152 0.171938 0.848985 Ba\n0.493459 0.841094 0.548572 Ba\n0.993459 0.658906 0.048572 Ba\n0.040152 0.328062 0.348985 Ba\n0.459848 0.828062 0.151015 Ba\n0.959848 0.671938 0.651015 Ba\n0.006541 0.341094 0.951428 Ba\n0.459848 0.828062 0.348985 Ba\n0.006541 0.341094 0.548572 Ba\n0.040152 0.328062 0.151015 Ba\n0.993459 0.658906 0.451428 Ba\n0.493459 0.841094 0.951428 Ba\n0.494574 0.498148 0.250000 Ba\n0.540152 0.171938 0.651015 Ba\n0.505426 0.501852 0.750000 Ba\n0.994574 0.001852 0.750000 Ba\n0.506541 0.158906 0.048572 Ba\n0.456962 0.849515 0.802071 Co\n0.543038 0.150485 0.302071 Co\n0.043038 0.349515 0.802071 Co\n0.042088 0.993182 0.897498 Co\n0.957912 0.006818 0.397498 Co\n0.457912 0.493182 0.897498 Co\n0.956962 0.650485 0.197929 Co\n0.457912 0.493182 0.602502 Co\n0.542088 0.506818 0.397498 Co\n0.042088 0.993182 0.602502 Co\n0.043038 0.349515 0.697929 Co\n0.000000 0.000000 0.500000 Co\n0.543038 0.150485 0.197929 Co\n0.956962 0.650485 0.302071 Co\n0.456962 0.849515 0.697929 Co\n0.000000 0.000000 0.000000 Co\n0.542088 0.506818 0.102502 Co\n0.957912 0.006818 0.102502 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.251903 0.921254 0.850532 N\n0.751903 0.578746 0.350532 N\n0.682242 0.570329 0.557245 N\n0.248097 0.421254 0.850532 N\n0.337356 0.223281 0.250000 N\n0.817758 0.070329 0.557245 N\n0.162644 0.723281 0.250000 N\n0.662644 0.776719 0.750000 N\n0.682242 0.570329 0.942755 N\n0.748097 0.078746 0.149468 N\n0.751903 0.578746 0.149468 N\n0.317758 0.429671 0.442755 N\n0.182242 0.929671 0.442755 N\n0.817758 0.070329 0.942755 N\n0.748097 0.078746 0.350532 N\n0.837356 0.276719 0.750000 N\n0.248097 0.421254 0.649468 N\n0.182242 0.929671 0.057245 N\n0.251903 0.921254 0.649468 N\n0.317758 0.429671 0.057245 N\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ba",
"Co",
"N"
],
"chemical_system": "Ba-Co-N",
"density": 5.562269067670707,
"density_atomic": 0.04779178474397892,
"volume": 1255.4458955952496,
"volume_molar": 12.600786499731427,
"formula_full": "Ba20 Co20 N20",
"formula_reduced": "BaCoN",
"formula_anonymous": "ABC",
"energy": -379.07009746,
"energy_per_atom": -6.317834957666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.85009746,
"band_gap": 0.0261999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0075439,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.473000Z",
"spacegroup": 62
},
{
"id": "mp-1095528",
"created_at": "2022-09-04T14:40:05.089890Z",
"structure_string": "Ho1 Ge4 Rh6\n1.0\n3.613784 -6.259257 0.000000\n3.613784 6.259257 0.000000\n0.000000 0.000000 3.843236\nHo Ge Rh\n1 4 6\ndirect\n0.000000 0.000000 0.000000 Ho\n0.803650 0.196350 0.500000 Ge\n0.803650 0.607300 0.500000 Ge\n0.392700 0.196350 0.500000 Ge\n0.333333 0.666667 0.000000 Ge\n0.533517 0.466483 0.000000 Rh\n0.533517 0.067034 0.000000 Rh\n0.932966 0.466483 0.000000 Rh\n0.198336 0.801664 0.500000 Rh\n0.198336 0.396672 0.500000 Rh\n0.603328 0.801664 0.500000 Rh\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ho",
"Ge",
"Rh"
],
"chemical_system": "Ge-Ho-Rh",
"density": 10.2472128758603,
"density_atomic": 0.06326749817795453,
"volume": 173.86494356169965,
"volume_molar": 9.518537848709192,
"formula_full": "Ho1 Ge4 Rh6",
"formula_reduced": "Ho(Ge2Rh3)2",
"formula_anonymous": "AB4C6",
"energy": -75.37812352,
"energy_per_atom": -6.852556683636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.37812352,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0173188,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.888000Z",
"spacegroup": 187
},
{
"id": "mp-10569",
"created_at": "2022-09-04T14:40:08.664690Z",
"structure_string": "Yb4 Si4 Ir4\n1.0\n4.294909 0.000000 0.000000\n0.000000 6.918459 0.000000\n0.000000 0.000000 7.190208\nYb Si Ir\n4 4 4\ndirect\n0.250000 0.827356 0.506902 Yb\n0.750000 0.327356 0.993098 Yb\n0.250000 0.672644 0.006902 Yb\n0.750000 0.172644 0.493098 Yb\n0.750000 0.611562 0.310479 Si\n0.750000 0.888438 0.810479 Si\n0.250000 0.388438 0.689521 Si\n0.250000 0.111562 0.189521 Si\n0.750000 0.926583 0.148136 Ir\n0.750000 0.573417 0.648136 Ir\n0.250000 0.426583 0.351864 Ir\n0.250000 0.073417 0.851864 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Yb",
"Si",
"Ir"
],
"chemical_system": "Ir-Si-Yb",
"density": 12.228555825697912,
"density_atomic": 0.05616638260497148,
"volume": 213.65093216699054,
"volume_molar": 10.721966558456907,
"formula_full": "Yb4 Si4 Ir4",
"formula_reduced": "YbSiIr",
"formula_anonymous": "ABC",
"energy": -73.78481809,
"energy_per_atom": -6.148734840833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.78481809,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.491000Z",
"spacegroup": 62
},
{
"id": "mp-1189210",
"created_at": "2022-09-04T14:40:05.197174Z",
"structure_string": "Tm10 Sn6\n1.0\n0.000000 0.000000 -6.462678\n-4.418583 -7.653211 0.000000\n-4.421318 7.654789 0.000000\nTm Sn\n10 6\ndirect\n0.500000 0.333368 0.666761 Tm\n0.500000 0.666607 0.333239 Tm\n0.000000 0.666632 0.333239 Tm\n0.000000 0.333393 0.666761 Tm\n0.750003 0.239340 0.000000 Tm\n0.749998 0.760579 0.760663 Tm\n0.749998 0.999916 0.239337 Tm\n0.250003 0.760660 0.000000 Tm\n0.249998 0.239421 0.239337 Tm\n0.249998 0.000084 0.760663 Tm\n0.749997 0.605305 0.000000 Sn\n0.750002 0.394596 0.394560 Sn\n0.750002 0.000036 0.605440 Sn\n0.249997 0.394695 0.000000 Sn\n0.250002 0.605404 0.605440 Sn\n0.250002 0.999964 0.394560 Sn\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tm",
"Sn"
],
"chemical_system": "Sn-Tm",
"density": 9.120145959470456,
"density_atomic": 0.03659077595820323,
"volume": 437.26867170776643,
"volume_molar": 16.458084318514995,
"formula_full": "Tm10 Sn6",
"formula_reduced": "Tm5Sn3",
"formula_anonymous": "A3B5",
"energy": -79.9528787,
"energy_per_atom": -4.99705491875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.9528787,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0078277,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.031000Z",
"spacegroup": 193
},
{
"id": "mp-1192353",
"created_at": "2022-09-04T14:40:08.592805Z",
"structure_string": "Sr4 Fe2 Cu2 Pb4 O12\n1.0\n5.556518 0.000000 0.000000\n0.000000 5.589966 0.000000\n0.000000 0.000000 12.441222\nSr Fe Cu Pb O\n4 2 2 4 12\ndirect\n0.745259 0.750627 0.358621 Sr\n0.745259 0.750627 0.641379 Sr\n0.245259 0.249373 0.641379 Sr\n0.245259 0.249373 0.358621 Sr\n0.746982 0.251052 0.500000 Fe\n0.246982 0.748948 0.500000 Fe\n0.708060 0.792785 0.000000 Cu\n0.208060 0.207215 0.000000 Cu\n0.753652 0.239278 0.148832 Pb\n0.753652 0.239278 0.851168 Pb\n0.253652 0.760722 0.851168 Pb\n0.253652 0.760722 0.148832 Pb\n0.694249 0.811290 0.148935 O\n0.694249 0.811290 0.851065 O\n0.194249 0.188710 0.851065 O\n0.194249 0.188710 0.148935 O\n0.745544 0.253983 0.325099 O\n0.745544 0.253983 0.674901 O\n0.245544 0.746017 0.674901 O\n0.245544 0.746017 0.325099 O\n0.497649 0.999651 0.500000 O\n0.997649 0.000349 0.500000 O\n0.997901 0.499307 0.500000 O\n0.497901 0.500693 0.500000 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Sr",
"Fe",
"Cu",
"Pb",
"O"
],
"chemical_system": "Cu-Fe-O-Pb-Sr",
"density": 6.918545857095415,
"density_atomic": 0.06210639342761519,
"volume": 386.43364516041214,
"volume_molar": 9.696490856482894,
"formula_full": "Sr4 Fe2 Cu2 Pb4 O12",
"formula_reduced": "Sr2FeCu(PbO3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -153.81247938,
"energy_per_atom": -6.4088533075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.05647938,
"band_gap": 0.1852,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0050512,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.565000Z",
"spacegroup": 26
},
{
"id": "mp-29358",
"created_at": "2022-09-04T14:40:08.595519Z",
"structure_string": "Zr12 B2 Cl28\n1.0\n6.501040 -7.249846 0.000000\n6.501040 7.249846 0.000000\n0.000000 0.000000 11.721984\nZr B Cl\n12 2 28\ndirect\n0.648325 0.648325 0.107843 Zr\n0.851675 0.851675 0.607843 Zr\n0.148325 0.148325 0.392157 Zr\n0.351675 0.351675 0.892157 Zr\n0.452679 0.687795 0.883260 Zr\n0.047321 0.812205 0.383260 Zr\n0.187795 0.952679 0.616740 Zr\n0.312205 0.547321 0.116740 Zr\n0.547321 0.312205 0.116740 Zr\n0.952679 0.187795 0.616740 Zr\n0.812205 0.047321 0.383260 Zr\n0.687795 0.452679 0.883260 Zr\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.249460 0.750540 0.500000 Cl\n0.250540 0.749460 0.000000 Cl\n0.750540 0.249460 0.500000 Cl\n0.749460 0.250540 0.000000 Cl\n0.842277 0.842277 0.241238 Cl\n0.657723 0.657723 0.741238 Cl\n0.342277 0.342277 0.258762 Cl\n0.157723 0.157723 0.758762 Cl\n0.602536 0.102536 0.250000 Cl\n0.897464 0.397464 0.750000 Cl\n0.964705 0.206624 0.251629 Cl\n0.535295 0.293376 0.751629 Cl\n0.706624 0.464705 0.248371 Cl\n0.793376 0.035295 0.748371 Cl\n0.035295 0.793376 0.748371 Cl\n0.464705 0.706624 0.248371 Cl\n0.293376 0.535295 0.751629 Cl\n0.206624 0.964705 0.251629 Cl\n0.136931 0.382154 0.008500 Cl\n0.363069 0.117846 0.508500 Cl\n0.882154 0.636931 0.491500 Cl\n0.617846 0.863069 0.991500 Cl\n0.863069 0.617846 0.991500 Cl\n0.636931 0.882154 0.491500 Cl\n0.117846 0.363069 0.508500 Cl\n0.382154 0.136931 0.008500 Cl\n0.102536 0.602536 0.250000 Cl\n0.397464 0.897464 0.750000 Cl\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zr",
"B",
"Cl"
],
"chemical_system": "B-Cl-Zr",
"density": 3.1694339239897706,
"density_atomic": 0.03801075979865395,
"volume": 1104.950288351966,
"volume_molar": 15.843252783947927,
"formula_full": "Zr12 B2 Cl28",
"formula_reduced": "Zr6BCl14",
"formula_anonymous": "AB6C14",
"energy": -257.82537808,
"energy_per_atom": -6.138699478095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.63337808,
"band_gap": 1.4886,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0001647,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.662000Z",
"spacegroup": 64
}
]
}