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=10141",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=10139",
"results": [
{
"id": "mp-760382",
"created_at": "2022-09-04T14:45:26.677560Z",
"structure_string": "Th1 U1 O4\n1.0\n3.911961 0.000000 0.000000\n0.000000 3.911961 0.000000\n0.000000 0.000000 5.541797\nTh U O\n1 1 4\ndirect\n0.000000 0.000000 0.500000 Th\n0.500000 0.500000 0.000000 U\n0.000000 0.500000 0.243695 O\n0.500000 0.000000 0.243695 O\n0.500000 0.000000 0.756305 O\n0.000000 0.500000 0.756305 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"U",
"O"
],
"chemical_system": "O-Th-U",
"density": 10.456906360232054,
"density_atomic": 0.0707475824923778,
"volume": 84.80855159462767,
"volume_molar": 8.512150589242838,
"formula_full": "Th1 U1 O4",
"formula_reduced": "ThUO4",
"formula_anonymous": "ABC4",
"energy": -62.56172965,
"energy_per_atom": -10.426954941666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.81372965,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.094000Z",
"spacegroup": 123
},
{
"id": "mp-1217056",
"created_at": "2022-09-04T14:45:26.680303Z",
"structure_string": "U7 V5 Ag3 O35\n1.0\n7.335671 0.000000 0.000000\n0.000000 7.367351 0.000000\n0.000000 0.001040 15.050378\nU V Ag O\n7 5 3 35\ndirect\n0.500000 0.000059 0.276117 U\n0.000000 0.499227 0.724778 U\n0.000000 0.000171 0.856027 U\n0.000000 0.000009 0.142110 U\n0.500000 0.499233 0.998765 U\n0.500000 0.000249 0.562490 U\n0.000000 0.499985 0.437716 U\n0.500000 0.999944 0.056274 V\n0.000000 0.499869 0.943455 V\n0.000000 0.000095 0.632914 V\n0.000000 0.999992 0.367440 V\n0.500000 0.500029 0.500009 V\n0.233463 0.499978 0.207751 Ag\n0.500000 0.769702 0.791664 Ag\n0.766537 0.499978 0.207751 Ag\n0.322431 0.999898 0.133994 O\n0.000000 0.677318 0.866879 O\n0.677569 0.999898 0.133994 O\n0.000000 0.322493 0.866953 O\n0.752417 0.995513 0.850012 O\n0.000000 0.250590 0.151217 O\n0.247583 0.995513 0.850012 O\n0.000000 0.749425 0.151248 O\n0.500000 0.992475 0.685055 O\n0.000000 0.500021 0.311583 O\n0.000000 0.819538 0.707353 O\n0.818410 0.000010 0.292824 O\n0.000000 0.180676 0.707291 O\n0.181590 0.000010 0.292824 O\n0.500000 0.753126 0.274446 O\n0.754465 0.503353 0.725062 O\n0.500000 0.246834 0.274413 O\n0.245535 0.503353 0.725062 O\n0.700748 0.500091 0.436283 O\n0.500000 0.302797 0.562929 O\n0.299252 0.500091 0.436283 O\n0.500000 0.696942 0.563292 O\n0.801333 0.999936 0.569488 O\n0.000000 0.198886 0.429781 O\n0.198667 0.999936 0.569488 O\n0.000000 0.801096 0.429791 O\n0.500000 0.499386 0.125444 O\n0.500000 0.508295 0.876455 O\n0.500000 0.802479 0.994525 O\n0.802254 0.500110 0.006279 O\n0.500000 0.197862 0.995267 O\n0.197746 0.500110 0.006279 O\n0.000000 0.000046 0.002206 O\n0.500000 0.000527 0.433041 O\n0.000000 0.499948 0.565885 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"U",
"V",
"Ag",
"O"
],
"chemical_system": "Ag-O-U-V",
"density": 5.725387907224218,
"density_atomic": 0.061471157383050166,
"volume": 813.3895981237343,
"volume_molar": 9.796693305241918,
"formula_full": "U7 V5 Ag3 O35",
"formula_reduced": "U7V5Ag3O35",
"formula_anonymous": "A3B5C7D35",
"energy": -449.46307621,
"energy_per_atom": -8.9892615242,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -416.91807621,
"band_gap": 1.0793,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.950000Z",
"spacegroup": 6
},
{
"id": "mp-1207182",
"created_at": "2022-09-04T14:45:27.156620Z",
"structure_string": "Ce4 Y2 Si4\n1.0\n7.553444 0.000000 0.000000\n0.000000 7.553444 0.000000\n0.000000 0.000000 4.306411\nCe Y Si\n4 2 4\ndirect\n0.680018 0.180018 0.500000 Ce\n0.319982 0.819982 0.500000 Ce\n0.180018 0.319982 0.500000 Ce\n0.819982 0.680018 0.500000 Ce\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.114516 0.614516 0.000000 Si\n0.885484 0.385484 0.000000 Si\n0.614516 0.885484 0.000000 Si\n0.385484 0.114516 0.000000 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ce",
"Y",
"Si"
],
"chemical_system": "Ce-Si-Y",
"density": 5.748810713764328,
"density_atomic": 0.04070000816212599,
"volume": 245.7001964266349,
"volume_molar": 14.796411676408443,
"formula_full": "Ce4 Y2 Si4",
"formula_reduced": "Ce2YSi2",
"formula_anonymous": "AB2C2",
"energy": -64.25525108,
"energy_per_atom": -6.4255251079999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.53925108,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5976261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.551000Z",
"spacegroup": 127
},
{
"id": "mp-769536",
"created_at": "2022-09-04T14:45:26.678202Z",
"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n5.237410 0.000000 0.000000\n0.114189 9.025009 0.000000\n0.011965 0.015796 13.486596\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.241951 0.919224 0.373900 Na\n0.756305 0.750106 0.755097 Na\n0.757841 0.762096 0.996263 Na\n0.753610 0.749057 0.249862 Na\n0.752895 0.740802 0.499323 Na\n0.242159 0.237904 0.003737 Na\n0.243695 0.249894 0.244903 Na\n0.247105 0.259198 0.500677 Na\n0.246390 0.250943 0.750138 Na\n0.758049 0.080776 0.626100 Na\n0.222608 0.644843 0.123673 Mn\n0.220773 0.641019 0.626087 Mn\n0.777392 0.355157 0.876327 Mn\n0.779227 0.358981 0.373913 Mn\n0.295224 0.577421 0.875981 P\n0.297101 0.585522 0.373888 P\n0.704776 0.422579 0.124019 P\n0.702899 0.414478 0.626112 P\n0.275756 0.925287 0.124859 C\n0.266081 0.938522 0.624597 C\n0.733919 0.061478 0.375403 C\n0.724244 0.074713 0.875141 C\n0.729391 0.935394 0.871964 O\n0.714835 0.918783 0.376705 O\n0.060708 0.848128 0.123481 O\n0.042565 0.876681 0.624254 O\n0.470104 0.854206 0.624561 O\n0.479920 0.842373 0.124883 O\n0.223364 0.668598 0.783795 O\n0.227333 0.667590 0.970075 O\n0.217256 0.678291 0.280373 O\n0.211918 0.679394 0.464985 O\n0.596257 0.548531 0.874438 O\n0.593760 0.568542 0.375161 O\n0.835641 0.576008 0.123178 O\n0.824557 0.569922 0.626865 O\n0.164359 0.423992 0.876822 O\n0.175443 0.430078 0.373135 O\n0.403743 0.451469 0.125562 O\n0.406240 0.431458 0.624839 O\n0.772667 0.332410 0.029925 O\n0.776636 0.331402 0.216205 O\n0.788082 0.320606 0.535015 O\n0.782744 0.321709 0.719627 O\n0.520080 0.157627 0.875117 O\n0.529896 0.145794 0.375439 O\n0.939292 0.151872 0.876519 O\n0.957435 0.123319 0.375746 O\n0.270609 0.064606 0.128036 O\n0.285165 0.081217 0.623295 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.786070613596335,
"density_atomic": 0.07843383305347085,
"volume": 637.4800013396439,
"volume_molar": 7.677988599504649,
"formula_full": "Na10 Mn4 P4 C4 O28",
"formula_reduced": "Na5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -363.97563538,
"energy_per_atom": -7.2795127076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.06763538,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9986751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.915000Z",
"spacegroup": 2
},
{
"id": "mp-1238858",
"created_at": "2022-09-04T14:45:26.693485Z",
"structure_string": "Ta2 Cr6 Ag4 S16\n1.0\n11.864397 0.000000 0.014893\n0.000000 3.472924 0.000000\n0.013810 0.000000 12.238680\nTa Cr Ag S\n2 6 4 16\ndirect\n0.147930 0.250000 0.714827 Ta\n0.852070 0.750000 0.285173 Ta\n0.113093 0.250000 0.081874 Cr\n0.886907 0.750000 0.918126 Cr\n0.398341 0.750000 0.573035 Cr\n0.601659 0.250000 0.426965 Cr\n0.347916 0.750000 0.206448 Cr\n0.652084 0.250000 0.793552 Cr\n0.145757 0.750000 0.405792 Ag\n0.854243 0.250000 0.594208 Ag\n0.376786 0.250000 0.924459 Ag\n0.623214 0.750000 0.075541 Ag\n0.044873 0.750000 0.617027 S\n0.955127 0.250000 0.382973 S\n0.454262 0.250000 0.126854 S\n0.545738 0.750000 0.873146 S\n0.033090 0.250000 0.880840 S\n0.966910 0.750000 0.119160 S\n0.468131 0.750000 0.385568 S\n0.531869 0.250000 0.614432 S\n0.212288 0.250000 0.249865 S\n0.787712 0.750000 0.750135 S\n0.290380 0.750000 0.754576 S\n0.709620 0.250000 0.245424 S\n0.237770 0.750000 0.041073 S\n0.762230 0.250000 0.958927 S\n0.265692 0.250000 0.535546 S\n0.734308 0.750000 0.464454 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ta",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Ta",
"density": 5.329127005117916,
"density_atomic": 0.05552430318794948,
"volume": 504.2836810616091,
"volume_molar": 10.845954679728415,
"formula_full": "Ta2 Cr6 Ag4 S16",
"formula_reduced": "TaCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -181.48139946,
"energy_per_atom": -6.481478552142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.43339946,
"band_gap": 0.0611999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9966543,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.521000Z",
"spacegroup": 11
},
{
"id": "mp-1213617",
"created_at": "2022-09-04T14:45:26.702907Z",
"structure_string": "Cs8 Pr16 Cl56\n1.0\n9.851003 0.000000 0.000000\n0.000000 15.157620 0.000000\n0.000000 0.000000 16.990855\nCs Pr Cl\n8 16 56\ndirect\n0.250000 0.915534 0.597760 Cs\n0.750000 0.084466 0.402240 Cs\n0.750000 0.584466 0.097760 Cs\n0.250000 0.415534 0.902240 Cs\n0.250000 0.569047 0.569208 Cs\n0.750000 0.430953 0.430792 Cs\n0.750000 0.930953 0.069208 Cs\n0.250000 0.069047 0.930792 Cs\n0.026492 0.744321 0.839170 Pr\n0.973508 0.255679 0.160830 Pr\n0.973508 0.755679 0.339170 Pr\n0.526492 0.255679 0.160830 Pr\n0.026492 0.244321 0.660830 Pr\n0.473508 0.744321 0.839170 Pr\n0.473508 0.244321 0.660830 Pr\n0.526492 0.755679 0.339170 Pr\n0.250000 0.711877 0.061080 Pr\n0.750000 0.288123 0.938920 Pr\n0.750000 0.788123 0.561080 Pr\n0.250000 0.211877 0.438920 Pr\n0.250000 0.513013 0.256003 Pr\n0.750000 0.486987 0.743997 Pr\n0.750000 0.986987 0.756003 Pr\n0.250000 0.013013 0.243997 Pr\n0.574303 0.914896 0.878663 Cl\n0.425697 0.085104 0.121337 Cl\n0.425697 0.585104 0.378663 Cl\n0.074303 0.085104 0.121337 Cl\n0.574303 0.414896 0.621337 Cl\n0.925697 0.914896 0.878663 Cl\n0.925697 0.414896 0.621337 Cl\n0.074303 0.585104 0.378663 Cl\n0.019867 0.777838 0.504388 Cl\n0.980133 0.222162 0.495612 Cl\n0.980133 0.722162 0.004388 Cl\n0.519867 0.222162 0.495612 Cl\n0.019867 0.277838 0.995612 Cl\n0.480133 0.777838 0.504388 Cl\n0.480133 0.277838 0.995612 Cl\n0.519867 0.722162 0.004388 Cl\n0.250000 0.806094 0.344559 Cl\n0.750000 0.193906 0.655441 Cl\n0.750000 0.693906 0.844559 Cl\n0.250000 0.306094 0.155441 Cl\n0.250000 0.751303 0.731897 Cl\n0.750000 0.248697 0.268103 Cl\n0.750000 0.748697 0.231897 Cl\n0.250000 0.251303 0.768103 Cl\n0.575826 0.830453 0.697138 Cl\n0.424174 0.169547 0.302862 Cl\n0.424174 0.669547 0.197138 Cl\n0.075826 0.169547 0.302862 Cl\n0.575826 0.330453 0.802862 Cl\n0.924174 0.830453 0.697138 Cl\n0.924174 0.330453 0.802862 Cl\n0.075826 0.669547 0.197138 Cl\n0.007589 0.572054 0.768649 Cl\n0.992411 0.427946 0.231351 Cl\n0.992411 0.927946 0.268649 Cl\n0.507589 0.427946 0.231351 Cl\n0.007589 0.072054 0.731351 Cl\n0.492411 0.572054 0.768649 Cl\n0.492411 0.072054 0.731351 Cl\n0.507589 0.927946 0.268649 Cl\n0.250000 0.525981 0.086095 Cl\n0.750000 0.474019 0.913905 Cl\n0.750000 0.974019 0.586095 Cl\n0.250000 0.025981 0.413905 Cl\n0.250000 0.879194 0.123684 Cl\n0.750000 0.120806 0.876316 Cl\n0.750000 0.620806 0.623684 Cl\n0.250000 0.379194 0.376316 Cl\n0.250000 0.840105 0.919828 Cl\n0.750000 0.159895 0.080172 Cl\n0.750000 0.659895 0.419828 Cl\n0.250000 0.340105 0.580172 Cl\n0.250000 0.632965 0.904792 Cl\n0.750000 0.367035 0.095208 Cl\n0.750000 0.867035 0.404792 Cl\n0.250000 0.132965 0.595208 Cl\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cs",
"Pr",
"Cl"
],
"chemical_system": "Cl-Cs-Pr",
"density": 3.4710030847981144,
"density_atomic": 0.03153285450054193,
"volume": 2537.0364106625707,
"volume_molar": 19.097987972818956,
"formula_full": "Cs8 Pr16 Cl56",
"formula_reduced": "CsPr2Cl7",
"formula_anonymous": "AB2C7",
"energy": -402.55247127000007,
"energy_per_atom": -5.0319058908750005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.16847127000005,
"band_gap": 4.3786,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2384751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.553000Z",
"spacegroup": 62
},
{
"id": "mp-1341886",
"created_at": "2022-09-04T14:45:26.726433Z",
"structure_string": "Zn2 Cr4 O14\n1.0\n7.091779 0.000000 0.000000\n0.000000 6.196733 0.000000\n0.000000 2.413225 7.228331\nZn Cr O\n2 4 14\ndirect\n0.156163 0.117224 0.336648 Zn\n0.656163 0.882776 0.663352 Zn\n0.134798 0.900871 0.788858 Cr\n0.634798 0.099129 0.211142 Cr\n0.678601 0.348296 0.782748 Cr\n0.178601 0.651704 0.217252 Cr\n0.355918 0.599093 0.350800 O\n0.855918 0.400907 0.649200 O\n0.747319 0.055847 0.413211 O\n0.247319 0.944153 0.586789 O\n0.041341 0.419891 0.268952 O\n0.541341 0.580109 0.731048 O\n0.419051 0.192629 0.226229 O\n0.919051 0.807371 0.773771 O\n0.064109 0.878517 0.236433 O\n0.564109 0.121483 0.763567 O\n0.255858 0.713776 0.983223 O\n0.755858 0.286224 0.016777 O\n0.121786 0.137682 0.829292 O\n0.621786 0.862318 0.170708 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-O-Zn",
"density": 2.9419991798706504,
"density_atomic": 0.06296134352217073,
"volume": 317.65522908445166,
"volume_molar": 9.564822513483069,
"formula_full": "Zn2 Cr4 O14",
"formula_reduced": "ZnCr2O7",
"formula_anonymous": "AB2C7",
"energy": -142.11695122,
"energy_per_atom": -7.105847561,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.50295122,
"band_gap": 2.4233,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.585000Z",
"spacegroup": 4
},
{
"id": "mp-16645",
"created_at": "2022-09-04T14:45:26.738036Z",
"structure_string": "Sm3 Mg3 Pt3\n1.0\n3.750322 -6.495748 0.000000\n3.750322 6.495748 0.000000\n0.000000 0.000000 4.127235\nSm Mg Pt\n3 3 3\ndirect\n0.589675 0.589675 0.000000 Sm\n0.410325 0.000000 0.000000 Sm\n0.000000 0.410325 0.000000 Sm\n0.000000 0.757237 0.500000 Mg\n0.242763 0.242763 0.500000 Mg\n0.757237 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Pt\n0.333333 0.666667 0.500000 Pt\n0.666667 0.333333 0.500000 Pt\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Sm",
"Mg",
"Pt"
],
"chemical_system": "Mg-Pt-Sm",
"density": 9.159893853097207,
"density_atomic": 0.04475644570971633,
"volume": 201.08835403000194,
"volume_molar": 13.45535970183761,
"formula_full": "Sm3 Mg3 Pt3",
"formula_reduced": "SmMgPt",
"formula_anonymous": "ABC",
"energy": -45.43611128,
"energy_per_atom": -5.048456808888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.43611128,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0433851,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.032000Z",
"spacegroup": 189
},
{
"id": "mp-758969",
"created_at": "2022-09-04T14:45:26.789884Z",
"structure_string": "Li16 Mn8 S16 O64\n1.0\n9.409207 0.000000 0.000000\n0.000000 9.502350 0.000000\n0.000000 0.000000 14.037362\nLi Mn S O\n16 8 16 64\ndirect\n0.779716 0.966689 0.374126 Li\n0.720284 0.966689 0.874126 Li\n0.045981 0.776176 0.372576 Li\n0.454019 0.776176 0.872576 Li\n0.954019 0.723824 0.872576 Li\n0.545981 0.723824 0.372576 Li\n0.279716 0.533311 0.374126 Li\n0.220284 0.533311 0.874126 Li\n0.779716 0.466689 0.125874 Li\n0.720284 0.466689 0.625874 Li\n0.454019 0.276176 0.627424 Li\n0.045981 0.276176 0.127424 Li\n0.545981 0.223824 0.127424 Li\n0.954019 0.223824 0.627424 Li\n0.220284 0.033311 0.625874 Li\n0.279716 0.033311 0.125874 Li\n0.897619 0.860347 0.123614 Mn\n0.602381 0.860347 0.623614 Mn\n0.397619 0.639653 0.123614 Mn\n0.102381 0.639653 0.623614 Mn\n0.897619 0.360347 0.376386 Mn\n0.602381 0.360347 0.876386 Mn\n0.397619 0.139653 0.376386 Mn\n0.102381 0.139653 0.876386 Mn\n0.929816 0.925854 0.728712 S\n0.570184 0.925854 0.228712 S\n0.312180 0.838937 0.490425 S\n0.187820 0.838937 0.990425 S\n0.812180 0.661063 0.490425 S\n0.687820 0.661063 0.990425 S\n0.070184 0.574146 0.228712 S\n0.429816 0.574146 0.728712 S\n0.570184 0.425854 0.271288 S\n0.929816 0.425854 0.771288 S\n0.312180 0.338937 0.009575 S\n0.187820 0.338937 0.509575 S\n0.812180 0.161063 0.009575 S\n0.687820 0.161063 0.509575 S\n0.429816 0.074146 0.771288 S\n0.070184 0.074146 0.271288 S\n0.300007 0.993863 0.477178 O\n0.199993 0.993863 0.977178 O\n0.002820 0.983200 0.344210 O\n0.497180 0.983200 0.844210 O\n0.538204 0.974981 0.328381 O\n0.961796 0.974981 0.828381 O\n0.771350 0.927926 0.722774 O\n0.728650 0.927926 0.222774 O\n0.266920 0.811563 0.080940 O\n0.233080 0.811563 0.580940 O\n0.036189 0.794777 0.001008 O\n0.463811 0.794777 0.501008 O\n0.984462 0.778665 0.722922 O\n0.515538 0.778665 0.222922 O\n0.252916 0.759152 0.408273 O\n0.247084 0.759152 0.908273 O\n0.752916 0.740848 0.408273 O\n0.747084 0.740848 0.908273 O\n0.015538 0.721335 0.222922 O\n0.484462 0.721335 0.722922 O\n0.963811 0.705223 0.501008 O\n0.536189 0.705223 0.001008 O\n0.766920 0.688437 0.080940 O\n0.733080 0.688437 0.580940 O\n0.228650 0.572074 0.222774 O\n0.271350 0.572074 0.722774 O\n0.461796 0.525019 0.828381 O\n0.038204 0.525019 0.328381 O\n0.502820 0.516800 0.344210 O\n0.997180 0.516800 0.844210 O\n0.800007 0.506137 0.477178 O\n0.699993 0.506137 0.977178 O\n0.300007 0.493863 0.022822 O\n0.199993 0.493863 0.522822 O\n0.497180 0.483200 0.655790 O\n0.002820 0.483200 0.155790 O\n0.538204 0.474981 0.171619 O\n0.961796 0.474981 0.671619 O\n0.728650 0.427926 0.277226 O\n0.771350 0.427926 0.777226 O\n0.266920 0.311563 0.419060 O\n0.233080 0.311563 0.919060 O\n0.463811 0.294777 0.998992 O\n0.036189 0.294777 0.498992 O\n0.515538 0.278665 0.277078 O\n0.984462 0.278665 0.777078 O\n0.252916 0.259152 0.091727 O\n0.247084 0.259152 0.591727 O\n0.752916 0.240848 0.091727 O\n0.747084 0.240848 0.591727 O\n0.484462 0.221335 0.777078 O\n0.015538 0.221335 0.277078 O\n0.536189 0.205223 0.498992 O\n0.963811 0.205223 0.998992 O\n0.766920 0.188437 0.419060 O\n0.733080 0.188437 0.919060 O\n0.271350 0.072074 0.777226 O\n0.228650 0.072074 0.277226 O\n0.461796 0.025019 0.671619 O\n0.038204 0.025019 0.171619 O\n0.997180 0.016800 0.655790 O\n0.502820 0.016800 0.155790 O\n0.800007 0.006137 0.022822 O\n0.699993 0.006137 0.522822 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Li",
"Mn",
"S",
"O"
],
"chemical_system": "Li-Mn-O-S",
"density": 2.7619698050537704,
"density_atomic": 0.08286359933727488,
"volume": 1255.0746145686342,
"volume_molar": 7.267534608879867,
"formula_full": "Li16 Mn8 S16 O64",
"formula_reduced": "Li2Mn(SO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -713.46508942,
"energy_per_atom": -6.860241244423078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -656.15308942,
"band_gap": 4.5945,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.9990944,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.826000Z",
"spacegroup": 61
},
{
"id": "mp-556676",
"created_at": "2022-09-04T14:45:27.169598Z",
"structure_string": "Na12 Al8 As12 O48\n1.0\n6.758370 7.395640 0.000000\n-6.758370 7.395640 0.000000\n0.000000 1.196788 9.852137\nNa Al As O\n12 8 12 48\ndirect\n0.826370 0.544480 0.516224 Na\n0.298582 0.297894 0.826392 Na\n0.998579 0.500165 0.234115 Na\n0.455520 0.173630 0.483776 Na\n0.499835 0.001421 0.765885 Na\n0.702106 0.701418 0.173608 Na\n0.271152 0.360222 0.263903 Na\n0.773047 0.026042 0.590559 Na\n0.242426 0.959768 0.925846 Na\n0.040232 0.757574 0.074154 Na\n0.973958 0.226953 0.409441 Na\n0.639778 0.728848 0.736097 Na\n0.471068 0.528932 0.500000 Al\n0.030933 0.744651 0.719941 Al\n0.970547 0.247323 0.777960 Al\n0.531752 0.468248 0.000000 Al\n0.752918 0.247082 0.000000 Al\n0.255349 0.969067 0.280059 Al\n0.253271 0.746729 0.500000 Al\n0.752677 0.029453 0.222040 Al\n0.674532 0.338825 0.297571 As\n0.548950 0.838554 0.426585 As\n0.337494 0.663839 0.198755 As\n0.161446 0.451050 0.573415 As\n0.171021 0.041819 0.594238 As\n0.458541 0.158380 0.083046 As\n0.958181 0.828979 0.405762 As\n0.336161 0.662506 0.801245 As\n0.832326 0.950937 0.909453 As\n0.661175 0.325468 0.702429 As\n0.841620 0.541459 0.916954 As\n0.049063 0.167674 0.090547 As\n0.984047 0.870884 0.851878 O\n0.332384 0.835661 0.166344 O\n0.705285 0.907681 0.829338 O\n0.122984 0.627566 0.577306 O\n0.169868 0.864824 0.629767 O\n0.299255 0.093461 0.668935 O\n0.593349 0.903573 0.564666 O\n0.333400 0.412382 0.573881 O\n0.337119 0.621754 0.379151 O\n0.835072 0.128321 0.871445 O\n0.135176 0.830132 0.370233 O\n0.880494 0.983133 0.351980 O\n0.379315 0.099727 0.235037 O\n0.378246 0.662881 0.620849 O\n0.601030 0.477123 0.625102 O\n0.598456 0.191043 0.649911 O\n0.179262 0.080273 0.420291 O\n0.906539 0.700745 0.331065 O\n0.882165 0.365126 0.918723 O\n0.833447 0.325126 0.665382 O\n0.405498 0.795868 0.847808 O\n0.893505 0.601042 0.053936 O\n0.092319 0.294715 0.170662 O\n0.919727 0.820738 0.579709 O\n0.404127 0.511996 0.872613 O\n0.900273 0.620685 0.764963 O\n0.488004 0.595873 0.127387 O\n0.129116 0.015953 0.148122 O\n0.427092 0.330727 0.083763 O\n0.164339 0.667616 0.833656 O\n0.623147 0.324009 0.880692 O\n0.674874 0.166553 0.334618 O\n0.675991 0.376853 0.119308 O\n0.871679 0.164928 0.128555 O\n0.086118 0.171753 0.916401 O\n0.828247 0.913882 0.083599 O\n0.204132 0.594502 0.152192 O\n0.587618 0.666600 0.426119 O\n0.096940 0.370913 0.721454 O\n0.096427 0.406651 0.435334 O\n0.016867 0.119506 0.648020 O\n0.629087 0.903060 0.278546 O\n0.808957 0.401544 0.350089 O\n0.634874 0.117835 0.081277 O\n0.398958 0.106495 0.946064 O\n0.669273 0.572908 0.916237 O\n0.372434 0.877016 0.422694 O\n0.522877 0.398970 0.374898 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Al",
"As",
"O"
],
"chemical_system": "Al-As-Na-O",
"density": 3.6397812437837964,
"density_atomic": 0.0812291337650972,
"volume": 984.8683137671802,
"volume_molar": 7.413769519462256,
"formula_full": "Na12 Al8 As12 O48",
"formula_reduced": "Na3Al2(AsO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -524.2160743100001,
"energy_per_atom": -6.552700928875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -491.24007431,
"band_gap": 3.486800000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.18e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.604000Z",
"spacegroup": 5
},
{
"id": "mp-754813",
"created_at": "2022-09-04T14:45:26.703477Z",
"structure_string": "Li4 Fe8 O4 F12\n1.0\n-3.063125 4.420149 6.268259\n3.063125 -4.420149 6.268259\n3.063125 4.420149 -6.268259\nLi Fe O F\n4 8 4 12\ndirect\n0.280364 0.134786 0.145578 Li\n0.010792 0.865214 0.145578 Li\n0.493468 0.628839 0.864629 Li\n0.235790 0.371161 0.864629 Li\n0.023305 0.500000 0.523305 Fe\n0.232097 0.748012 0.484085 Fe\n0.736072 0.251988 0.484085 Fe\n0.630221 0.622504 0.490599 Fe\n0.868094 0.377496 0.007717 Fe\n0.630221 0.139622 0.007717 Fe\n0.868094 0.860378 0.490599 Fe\n0.482749 0.000000 0.482749 Fe\n0.790301 0.500000 0.290301 O\n0.996228 0.731752 0.264475 O\n0.532723 0.268248 0.264475 O\n0.717637 0.000000 0.717637 O\n0.258180 0.000000 0.258180 F\n0.130198 0.875340 0.756235 F\n0.880895 0.124660 0.254858 F\n0.880895 0.626038 0.756235 F\n0.130198 0.373962 0.254858 F\n0.966590 0.242168 0.724422 F\n0.482254 0.757832 0.724422 F\n0.624825 0.881837 0.252975 F\n0.371138 0.628150 0.252975 F\n0.624825 0.371850 0.742988 F\n0.371138 0.118163 0.742988 F\n0.250696 0.500000 0.750696 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.749333608241641,
"density_atomic": 0.08248015680145748,
"volume": 339.47559129161624,
"volume_molar": 7.301320697651226,
"formula_full": "Li4 Fe8 O4 F12",
"formula_reduced": "LiFe2OF3",
"formula_anonymous": "ABC2D3",
"energy": -185.12741981,
"energy_per_atom": -6.611693564642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.78741981,
"band_gap": 2.3115,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 31.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.508000Z",
"spacegroup": 44
},
{
"id": "mp-12927",
"created_at": "2022-09-04T14:45:26.747258Z",
"structure_string": "Ba2 Be4 N4\n1.0\n-2.837681 2.837681 4.258050\n2.837681 -2.837681 4.258050\n2.837681 2.837681 -4.258050\nBa Be N\n2 4 4\ndirect\n0.750000 0.750000 0.000000 Ba\n0.250000 0.250000 0.000000 Ba\n0.128767 0.628767 0.757534 Be\n0.628767 0.871233 0.500000 Be\n0.371233 0.128767 0.500000 Be\n0.871233 0.371233 0.242466 Be\n0.166028 0.333972 0.500000 N\n0.666028 0.166028 0.832056 N\n0.833972 0.666028 0.500000 N\n0.333972 0.833972 0.167944 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Be",
"N"
],
"chemical_system": "Ba-Be-N",
"density": 4.440144296949077,
"density_atomic": 0.07291251976900825,
"volume": 137.1506571392769,
"volume_molar": 8.259405626192244,
"formula_full": "Ba2 Be4 N4",
"formula_reduced": "Ba(BeN)2",
"formula_anonymous": "AB2C2",
"energy": -63.22825477000001,
"energy_per_atom": -6.322825477,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.78425476999999,
"band_gap": 0.7987000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.44e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.585000Z",
"spacegroup": 140
}
]
}