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=30",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=28",
"results": [
{
"id": "mp-756000",
"created_at": "2022-09-04T14:48:01.753426Z",
"structure_string": "Fe6 O5 F7\n1.0\n3.239861 4.689682 0.000000\n-3.239861 4.689682 0.000000\n0.000000 3.285598 6.967370\nFe O F\n6 5 7\ndirect\n0.668879 0.331121 0.500000 Fe\n0.340832 0.995372 0.330879 Fe\n0.642964 0.357036 0.000000 Fe\n0.351861 0.996436 0.827263 Fe\n0.003564 0.648139 0.172737 Fe\n0.004628 0.659168 0.669121 Fe\n0.637064 0.697458 0.331086 O\n0.336954 0.663046 0.000000 O\n0.037182 0.291684 0.334181 O\n0.708316 0.962818 0.665819 O\n0.302542 0.362936 0.668914 O\n0.958126 0.041874 0.000000 F\n0.904561 0.573893 0.961747 F\n0.233310 0.895877 0.627260 F\n0.563187 0.224202 0.305360 F\n0.775798 0.436813 0.694640 F\n0.426107 0.095439 0.038253 F\n0.104123 0.766690 0.372740 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.29838439216583,
"density_atomic": 0.08501662539125913,
"volume": 211.72329432227318,
"volume_molar": 7.0834860032202105,
"formula_full": "Fe6 O5 F7",
"formula_reduced": "Fe6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -126.80742037,
"energy_per_atom": -7.0448566872222225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.60242037,
"band_gap": 1.1926,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.9993265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.623000Z",
"spacegroup": 5
},
{
"id": "mp-1033883",
"created_at": "2022-09-04T14:48:01.847854Z",
"structure_string": "Ba1 Hf1 Mg14 O16\n1.0\n8.849902 0.000000 0.000000\n0.000000 8.849902 0.000000\n0.000000 0.000000 4.557399\nBa Hf Mg O\n1 1 14 16\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Hf\n-0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.263132 0.500000 Mg\n-0.000000 0.736868 0.500000 Mg\n0.500000 0.243748 0.500000 Mg\n0.500000 0.756252 0.500000 Mg\n0.263132 -0.000000 0.500000 Mg\n0.243748 0.500000 0.500000 Mg\n0.736868 -0.000000 0.500000 Mg\n0.756252 0.500000 0.500000 Mg\n0.251629 0.251629 0.000000 Mg\n0.251629 0.748371 -0.000000 Mg\n0.748371 0.251629 0.000000 Mg\n0.748371 0.748371 -0.000000 Mg\n0.281076 -0.000000 -0.000000 O\n0.254824 0.500000 -0.000000 O\n0.718924 -0.000000 -0.000000 O\n0.745176 0.500000 0.000000 O\n0.249192 0.249192 0.500000 O\n0.249192 0.750808 0.500000 O\n0.750808 0.249192 0.500000 O\n0.750808 0.750808 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.281076 0.000000 O\n-0.000000 0.718924 -0.000000 O\n0.500000 0.254824 -0.000000 O\n0.500000 0.745176 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ba",
"Hf",
"Mg",
"O"
],
"chemical_system": "Ba-Hf-Mg-O",
"density": 4.2431346756575365,
"density_atomic": 0.08965117842596118,
"volume": 356.9389779569639,
"volume_molar": 6.717302399960544,
"formula_full": "Ba1 Hf1 Mg14 O16",
"formula_reduced": "BaHfMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -201.86629756,
"energy_per_atom": -6.30832179875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.87429756,
"band_gap": 5.248899999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.9962509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.942000Z",
"spacegroup": 123
},
{
"id": "mp-1098297",
"created_at": "2022-09-04T14:48:01.917088Z",
"structure_string": "Sr1 Hf1 Mg6\n1.0\n4.534994 -4.779042 0.000000\n4.534994 4.779042 0.000000\n0.000000 0.000000 4.713654\nSr Hf Mg\n1 1 6\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Hf\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.772597 0.772597 0.500000 Mg\n0.227403 0.227403 0.500000 Mg\n0.766324 0.233676 0.500000 Mg\n0.233676 0.766324 0.500000 Mg\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"Hf",
"Mg"
],
"chemical_system": "Hf-Mg-Sr",
"density": 3.347941045903589,
"density_atomic": 0.03915477446536974,
"volume": 204.31735616496945,
"volume_molar": 15.380348481706248,
"formula_full": "Sr1 Hf1 Mg6",
"formula_reduced": "SrHfMg6",
"formula_anonymous": "ABC6",
"energy": -20.32946266,
"energy_per_atom": -2.5411828325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.32946266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0093979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.696000Z",
"spacegroup": 65
},
{
"id": "mp-1112071",
"created_at": "2022-09-04T14:48:01.935369Z",
"structure_string": "K2 Ga1 Au1 I6\n1.0\n0.000000 5.824068 5.824068\n5.824068 0.000000 5.824068\n5.824068 5.824068 0.000000\nK Ga Au I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Au\n0.752381 0.247619 0.247619 I\n0.247619 0.247619 0.752381 I\n0.247619 0.752381 0.752381 I\n0.247619 0.752381 0.247619 I\n0.752381 0.247619 0.752381 I\n0.752381 0.752381 0.247619 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ga",
"Au",
"I"
],
"chemical_system": "Au-Ga-I-K",
"density": 4.64962365523997,
"density_atomic": 0.025309915386483136,
"volume": 395.1020715517896,
"volume_molar": 23.79360289452469,
"formula_full": "K2 Ga1 Au1 I6",
"formula_reduced": "K2GaAuI6",
"formula_anonymous": "ABC2D6",
"energy": -26.76026206,
"energy_per_atom": -2.676026206,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.48626206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.64e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.430000Z",
"spacegroup": 225
},
{
"id": "mp-1191532",
"created_at": "2022-09-04T14:48:01.941244Z",
"structure_string": "Ho10 In8 Ni4\n1.0\n8.009043 0.000000 0.000000\n0.000000 17.984612 0.000000\n0.000000 0.000000 3.547170\nHo In Ni\n10 8 4\ndirect\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.000000 Ho\n0.759668 0.277995 0.000000 Ho\n0.240332 0.722005 0.000000 Ho\n0.740332 0.777995 0.000000 Ho\n0.259668 0.222005 0.000000 Ho\n0.624960 0.087546 0.000000 Ho\n0.375040 0.912454 0.000000 Ho\n0.875040 0.587546 0.000000 Ho\n0.124960 0.412454 0.000000 Ho\n0.700214 0.930627 0.500000 In\n0.299786 0.069373 0.500000 In\n0.799786 0.430627 0.500000 In\n0.200214 0.569373 0.500000 In\n0.562276 0.652070 0.500000 In\n0.437724 0.347930 0.500000 In\n0.937724 0.152070 0.500000 In\n0.062276 0.847930 0.500000 In\n0.540700 0.195621 0.500000 Ni\n0.459300 0.804379 0.500000 Ni\n0.959300 0.695621 0.500000 Ni\n0.040700 0.304379 0.500000 Ni\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ho",
"In",
"Ni"
],
"chemical_system": "Ho-In-Ni",
"density": 9.10856029236504,
"density_atomic": 0.04305850826667495,
"volume": 510.9327026321267,
"volume_molar": 13.985948427899496,
"formula_full": "Ho10 In8 Ni4",
"formula_reduced": "Ho5(In2Ni)2",
"formula_anonymous": "A2B4C5",
"energy": -102.39396603000002,
"energy_per_atom": -4.654271183181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.39396603000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0765565,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.181000Z",
"spacegroup": 55
},
{
"id": "mp-772515",
"created_at": "2022-09-04T14:48:01.943339Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.643176 0.000000 0.000000\n-0.053159 8.649343 0.000000\n-0.024382 -0.335851 10.012355\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.245298 0.913891 0.376124 Na\n0.500077 0.248178 0.375610 Na\n0.248566 0.920531 0.871630 Li\n0.025692 0.732882 0.616173 Li\n0.473810 0.733119 0.615759 Li\n0.025410 0.732054 0.110972 Li\n0.475236 0.734278 0.111632 Li\n0.523437 0.262842 0.883036 Li\n0.974288 0.264600 0.883945 Li\n0.972946 0.272153 0.388376 Li\n0.756172 0.083026 0.630949 Li\n0.762835 0.087657 0.125356 Li\n0.750997 0.650111 0.885707 Mn\n0.747253 0.643038 0.389277 Mn\n0.245254 0.354155 0.618965 Mn\n0.248742 0.351675 0.108910 Mn\n0.250859 0.595072 0.854771 P\n0.242836 0.585567 0.357172 P\n0.748919 0.409232 0.651255 P\n0.754370 0.409294 0.142446 P\n0.750319 0.962538 0.864276 C\n0.759259 0.956199 0.361486 C\n0.249460 0.047747 0.641866 C\n0.250452 0.038698 0.127231 C\n0.251191 0.898004 0.656732 O\n0.249894 0.890493 0.145576 O\n0.752743 0.919991 0.986504 O\n0.750250 0.920122 0.486161 O\n0.751023 0.859638 0.765822 O\n0.744358 0.848664 0.267650 O\n0.067317 0.689059 0.907437 O\n0.435723 0.689739 0.907288 O\n0.062468 0.683593 0.409863 O\n0.432173 0.672061 0.413492 O\n0.249202 0.588917 0.698083 O\n0.752068 0.578888 0.602913 O\n0.247427 0.582303 0.200509 O\n0.750952 0.578438 0.094594 O\n0.251837 0.424638 0.899914 O\n0.756258 0.418057 0.807564 O\n0.229577 0.416389 0.402697 O\n0.767236 0.417815 0.298342 O\n0.560247 0.316608 0.604690 O\n0.928619 0.311607 0.596538 O\n0.565876 0.313178 0.096897 O\n0.933659 0.312904 0.085327 O\n0.244103 0.139334 0.747077 O\n0.251332 0.135409 0.229972 O\n0.252421 0.106382 0.524873 O\n0.249581 0.091588 0.008122 O\n0.747519 0.108576 0.835087 O\n0.782459 0.099070 0.327351 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7566770692105336,
"density_atomic": 0.09038746899551504,
"volume": 575.3009856109612,
"volume_molar": 6.662583682146044,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.20480186,
"energy_per_atom": -7.311630804999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.29680186,
"band_gap": 3.5369,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.347000Z",
"spacegroup": 1
},
{
"id": "mp-17477",
"created_at": "2022-09-04T14:48:01.945631Z",
"structure_string": "Al4 Fe4 P4 O20\n1.0\n0.001473 -0.000118 5.559674\n7.154315 -0.000053 -1.027720\n-0.000113 10.647227 -0.000222\nAl Fe P O\n4 4 4 20\ndirect\n0.555506 0.357775 0.173983 Al\n0.944498 0.642220 0.673974 Al\n0.444518 0.642224 0.826016 Al\n0.055523 0.357773 0.326024 Al\n0.609526 0.017077 0.355506 Fe\n0.890513 0.982938 0.855469 Fe\n0.390456 0.982908 0.644503 Fe\n0.109475 0.017046 0.144522 Fe\n0.069557 0.777038 0.403210 P\n0.430429 0.222958 0.903205 P\n0.930437 0.222968 0.596795 P\n0.569568 0.777051 0.096793 P\n0.759036 0.269248 0.276471 O\n0.741002 0.730743 0.776468 O\n0.241001 0.730724 0.723510 O\n0.259038 0.269244 0.223544 O\n0.111687 0.603718 0.326143 O\n0.388306 0.396282 0.826145 O\n0.888315 0.396284 0.673858 O\n0.611695 0.603726 0.173857 O\n0.596328 0.283244 0.017352 O\n0.903636 0.716745 0.517347 O\n0.403670 0.716755 0.982640 O\n0.096347 0.283254 0.482658 O\n0.942920 0.909631 0.319405 O\n0.557048 0.090365 0.819393 O\n0.057074 0.090389 0.680606 O\n0.442939 0.909653 0.180597 O\n0.682332 0.121247 0.548078 O\n0.817647 0.878769 0.048074 O\n0.317642 0.878760 0.451933 O\n0.182330 0.121245 0.951920 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Al",
"Fe",
"P",
"O"
],
"chemical_system": "Al-Fe-O-P",
"density": 3.0393896887813456,
"density_atomic": 0.07555784308652728,
"volume": 423.5165893149472,
"volume_molar": 7.970239109530389,
"formula_full": "Al4 Fe4 P4 O20",
"formula_reduced": "AlFePO5",
"formula_anonymous": "ABCD5",
"energy": -257.50544369,
"energy_per_atom": -8.0470451153125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.74144369,
"band_gap": 3.5128,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0005308,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.327000Z",
"spacegroup": 14
},
{
"id": "mp-567402",
"created_at": "2022-09-04T14:48:01.752867Z",
"structure_string": "Cd6 I12\n1.0\n2.166008 -3.751636 0.000000\n2.166008 3.751636 0.000000\n0.000000 0.000000 44.456566\nCd I\n6 12\ndirect\n0.333333 0.666667 0.250012 Cd\n0.000000 0.000000 0.416628 Cd\n0.000000 0.000000 0.083316 Cd\n0.000000 0.000000 0.583372 Cd\n0.000000 0.000000 0.916684 Cd\n0.666667 0.333333 0.749988 Cd\n0.666667 0.333333 0.377780 I\n0.333333 0.666667 0.122178 I\n0.666667 0.333333 0.877822 I\n0.333333 0.666667 0.955481 I\n0.666667 0.333333 0.544469 I\n0.333333 0.666667 0.455531 I\n0.333333 0.666667 0.788846 I\n0.666667 0.333333 0.211154 I\n0.000000 0.000000 0.711121 I\n0.333333 0.666667 0.622220 I\n0.000000 0.000000 0.288879 I\n0.666667 0.333333 0.044519 I\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.050049968540256,
"density_atomic": 0.024912989527079897,
"volume": 722.5146536682953,
"volume_molar": 24.172694141961802,
"formula_full": "Cd6 I12",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -38.90790602,
"energy_per_atom": -2.161550334444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.35990602,
"band_gap": 2.3572,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.504000Z",
"spacegroup": 164
},
{
"id": "mp-20562",
"created_at": "2022-09-04T14:48:01.790844Z",
"structure_string": "Ce4 Ge4 Au4\n1.0\n4.525348 0.000000 0.000000\n0.000000 7.375507 0.000000\n0.000000 0.000000 7.946518\nCe Ge Au\n4 4 4\ndirect\n0.750000 0.502860 0.794851 Ce\n0.250000 0.997140 0.294851 Ce\n0.750000 0.002860 0.705149 Ce\n0.250000 0.497140 0.205149 Ce\n0.250000 0.715282 0.596404 Ge\n0.250000 0.215282 0.903596 Ge\n0.750000 0.284718 0.403596 Ge\n0.750000 0.784718 0.096404 Ge\n0.250000 0.810362 0.922558 Au\n0.250000 0.310362 0.577442 Au\n0.750000 0.689638 0.422558 Au\n0.750000 0.189638 0.077442 Au\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ce",
"Ge",
"Au"
],
"chemical_system": "Au-Ce-Ge",
"density": 10.260729598445238,
"density_atomic": 0.045243949910523,
"volume": 265.2288322246815,
"volume_molar": 13.310378010562136,
"formula_full": "Ce4 Ge4 Au4",
"formula_reduced": "CeGeAu",
"formula_anonymous": "ABC",
"energy": -63.93923480000001,
"energy_per_atom": -5.328269566666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.93923480000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6657285,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.271000Z",
"spacegroup": 62
},
{
"id": "mp-1044788",
"created_at": "2022-09-04T14:48:01.847525Z",
"structure_string": "Ba6 Al3 Cr6 F33\n1.0\n3.743822 -6.484490 0.000000\n3.743822 6.484490 0.000000\n0.000000 0.000000 14.410522\nBa Al Cr F\n6 3 6 33\ndirect\n0.867934 0.855455 0.666543 Ba\n0.507345 0.158721 0.801254 Ba\n0.987522 0.132066 0.999876 Ba\n0.841279 0.348624 0.467920 Ba\n0.651376 0.492655 0.134587 Ba\n0.144545 0.012478 0.333209 Ba\n0.504820 0.678213 0.871258 Al\n0.173393 0.495180 0.204591 Al\n0.321787 0.826607 0.537925 Al\n0.972608 0.661677 0.890917 Cr\n0.120121 0.428161 0.726731 Cr\n0.571839 0.691960 0.393398 Cr\n0.689069 0.027392 0.224250 Cr\n0.308040 0.879879 0.060064 Cr\n0.338323 0.310931 0.557584 Cr\n0.004107 0.756279 0.026993 F\n0.830546 0.362614 0.928735 F\n0.752172 0.995893 0.360326 F\n0.427201 0.082630 0.483810 F\n0.862413 0.905684 0.181305 F\n0.232711 0.287629 0.179575 F\n0.917370 0.344571 0.150476 F\n0.712371 0.945082 0.846242 F\n0.043271 0.137587 0.514638 F\n0.607587 0.013166 0.087889 F\n0.655429 0.572799 0.817143 F\n0.243721 0.247828 0.693660 F\n0.625324 0.692270 0.981310 F\n0.366990 0.161745 0.019247 F\n0.066946 0.374676 0.314644 F\n0.637386 0.467932 0.595402 F\n0.346606 0.791221 0.909188 F\n0.405579 0.392413 0.421222 F\n0.323389 0.734066 0.417773 F\n0.307730 0.933054 0.647977 F\n0.410677 0.676611 0.751106 F\n0.838255 0.205245 0.685913 F\n0.794755 0.633010 0.352580 F\n0.444615 0.653394 0.242521 F\n0.986834 0.594421 0.754556 F\n0.094316 0.956729 0.847971 F\n0.532068 0.169454 0.262068 F\n0.286042 0.418044 0.885444 F\n0.132002 0.713958 0.218777 F\n0.265934 0.589323 0.084440 F\n0.054918 0.767289 0.512909 F\n0.208779 0.555385 0.575854 F\n0.581956 0.867998 0.552110 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ba",
"Al",
"Cr",
"F"
],
"chemical_system": "Al-Ba-Cr-F",
"density": 4.375919981386567,
"density_atomic": 0.06860258997297664,
"volume": 699.6820385193586,
"volume_molar": 8.778299423348582,
"formula_full": "Ba6 Al3 Cr6 F33",
"formula_reduced": "Ba2AlCr2F11",
"formula_anonymous": "AB2C2D11",
"energy": -316.68441674,
"energy_per_atom": -6.597592015416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.44441674,
"band_gap": 3.1102000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0008758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.900000Z",
"spacegroup": 145
},
{
"id": "mp-556916",
"created_at": "2022-09-04T14:48:01.917438Z",
"structure_string": "Ga2 Ag2 S4\n1.0\n4.088293 4.084225 0.000000\n-4.088293 4.084225 0.000000\n0.000000 3.999217 5.291502\nGa Ag S\n2 2 4\ndirect\n0.367784 0.612713 0.992307 Ga\n0.612713 0.367784 0.492307 Ga\n0.899611 0.105981 0.994748 Ag\n0.105981 0.899611 0.494748 Ag\n0.277884 0.506636 0.730352 S\n0.995260 0.690131 0.257594 S\n0.506636 0.277884 0.230352 S\n0.690131 0.995260 0.757594 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ga",
"Ag",
"S"
],
"chemical_system": "Ag-Ga-S",
"density": 4.542900258727241,
"density_atomic": 0.04527196592793714,
"volume": 176.7097990119142,
"volume_molar": 13.302141041513204,
"formula_full": "Ga2 Ag2 S4",
"formula_reduced": "GaAgS2",
"formula_anonymous": "ABC2",
"energy": -34.32859566,
"energy_per_atom": -4.2910744575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.31659566,
"band_gap": 1.4092000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.72e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.253000Z",
"spacegroup": 9
},
{
"id": "mp-557761",
"created_at": "2022-09-04T14:48:00.273145Z",
"structure_string": "K2 Ba8 Sb6 O2\n1.0\n-4.477034 4.477034 8.421887\n4.477034 -4.477034 8.421887\n4.477034 4.477034 -8.421887\nK Ba Sb O\n2 8 6 2\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.812246 0.995834 0.500000 Ba\n0.495834 0.312246 0.500000 Ba\n0.995834 0.495834 0.183589 Ba\n0.187754 0.004166 0.500000 Ba\n0.687754 0.187754 0.183589 Ba\n0.004166 0.504166 0.816411 Ba\n0.312246 0.812246 0.816411 Ba\n0.504166 0.687754 0.500000 Ba\n0.884451 0.615549 0.500000 Sb\n0.250000 0.250000 0.000000 Sb\n0.384451 0.884451 0.268902 Sb\n0.615549 0.115549 0.731098 Sb\n0.115549 0.384451 0.500000 Sb\n0.750000 0.750000 0.000000 Sb\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Ba",
"Sb",
"O"
],
"chemical_system": "Ba-K-O-Sb",
"density": 4.769357723959427,
"density_atomic": 0.026657678052344445,
"volume": 675.2276010181977,
"volume_molar": 22.59064254649281,
"formula_full": "K2 Ba8 Sb6 O2",
"formula_reduced": "KBa4Sb3O",
"formula_anonymous": "ABC3D4",
"energy": -78.45115016,
"energy_per_atom": -4.358397231111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.92515016000002,
"band_gap": 1.0220000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018762,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.707000Z",
"spacegroup": 140
}
]
}