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_gap_direct&page=2",
"previous": null,
"results": [
{
"id": "mp-1179937",
"created_at": "2022-09-04T14:47:45.108342Z",
"structure_string": "Pb2 Cl2 F2\n1.0\n5.822075 0.000000 0.000000\n0.000000 4.744616 0.000000\n0.000000 0.176858 5.825705\nPb Cl F\n2 2 2\ndirect\n0.754291 0.636356 0.740855 Pb\n0.254291 0.363644 0.259145 Pb\n0.254702 0.498759 0.760915 Cl\n0.754702 0.501241 0.239085 Cl\n0.242424 0.870716 0.264816 F\n0.742424 0.129284 0.735184 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pb",
"Cl",
"F"
],
"chemical_system": "Cl-F-Pb",
"density": 5.399764350075392,
"density_atomic": 0.037284119940337666,
"volume": 160.92642147920472,
"volume_molar": 16.152026035847637,
"formula_full": "Pb2 Cl2 F2",
"formula_reduced": "PbClF",
"formula_anonymous": "ABC",
"energy": -26.95915466,
"energy_per_atom": -4.493192443333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.807154659999995,
"band_gap": 2.6066000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.854000Z",
"spacegroup": 4
},
{
"id": "mp-28295",
"created_at": "2022-09-04T14:47:45.152234Z",
"structure_string": "Cs2 I2 O6\n1.0\n4.768978 0.000000 0.000000\n0.000000 6.739258 0.000000\n0.000000 0.000000 6.825151\nCs I O\n2 2 6\ndirect\n0.995345 0.000000 0.489398 Cs\n0.004655 0.500000 0.989398 Cs\n0.475852 0.000000 0.006396 I\n0.524148 0.500000 0.506396 I\n0.904518 0.500000 0.467215 O\n0.487389 0.710122 0.675000 O\n0.487389 0.289878 0.675000 O\n0.512611 0.210122 0.175000 O\n0.095482 0.000000 0.967215 O\n0.512611 0.789878 0.175000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"I",
"O"
],
"chemical_system": "Cs-I-O",
"density": 4.660253080268665,
"density_atomic": 0.045587978418284936,
"volume": 219.35607471440517,
"volume_molar": 13.209931584912246,
"formula_full": "Cs2 I2 O6",
"formula_reduced": "CsIO3",
"formula_anonymous": "ABC3",
"energy": -48.27901017000001,
"energy_per_atom": -4.827901017,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.15701017,
"band_gap": 3.0912,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016716,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.178000Z",
"spacegroup": 31
},
{
"id": "mp-34141",
"created_at": "2022-09-04T14:47:45.062460Z",
"structure_string": "Sr2 La4 S8\n1.0\n-4.410531 4.410531 4.396377\n4.410531 -4.410531 4.396377\n4.410531 4.410531 -4.396377\nSr La S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Sr\n0.125000 0.503510 0.878510 La\n0.496490 0.375000 0.621490 La\n0.625000 0.246490 0.121490 La\n0.753510 0.875000 0.378510 La\n0.866779 0.617755 0.098249 S\n0.018530 0.269505 0.401751 S\n0.231470 0.133221 0.750975 S\n0.383221 0.981470 0.250975 S\n0.519505 0.768530 0.901751 S\n0.382245 0.480495 0.249025 S\n0.730495 0.132245 0.749025 S\n0.867755 0.616779 0.598249 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"La",
"S"
],
"chemical_system": "La-S-Sr",
"density": 4.7928912399565435,
"density_atomic": 0.04092525172338526,
"volume": 342.0870834131047,
"volume_molar": 14.714975489225555,
"formula_full": "Sr2 La4 S8",
"formula_reduced": "Sr(LaS2)2",
"formula_anonymous": "AB2C4",
"energy": -90.77814828,
"energy_per_atom": -6.484153448571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.75414828,
"band_gap": 2.2358,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.308000Z",
"spacegroup": 122
},
{
"id": "mp-1182066",
"created_at": "2022-09-04T14:47:45.109229Z",
"structure_string": "H36 Se6 N8 O24\n1.0\n9.816180 0.000000 0.000000\n1.398634 10.803912 0.000000\n2.680942 4.423039 9.639685\nH Se N O\n36 6 8 24\ndirect\n0.965085 0.296800 0.016666 H\n0.034915 0.703200 0.983334 H\n0.204758 0.156437 0.295362 H\n0.795242 0.843563 0.704638 H\n0.420657 0.409880 0.617766 H\n0.579343 0.590120 0.382234 H\n0.175319 0.696715 0.617793 H\n0.824681 0.303285 0.382207 H\n0.499244 0.619378 0.263210 H\n0.500756 0.380622 0.736790 H\n0.146037 0.513410 0.550217 H\n0.853963 0.486590 0.449783 H\n0.367289 0.701350 0.020875 H\n0.632711 0.298650 0.979125 H\n0.532715 0.808520 0.081349 H\n0.467285 0.191480 0.918651 H\n0.282688 0.889069 0.920814 H\n0.717312 0.110931 0.079186 H\n0.573604 0.900911 0.629063 H\n0.426396 0.099089 0.370937 H\n0.898701 0.023333 0.914422 H\n0.101299 0.976667 0.085578 H\n0.040770 0.190319 0.498375 H\n0.959230 0.809681 0.501625 H\n0.899475 0.787787 0.805910 H\n0.100525 0.212213 0.194090 H\n0.438434 0.107233 0.590556 H\n0.561566 0.892767 0.409444 H\n0.323952 0.421676 0.070468 H\n0.676048 0.578324 0.929532 H\n0.440734 0.915839 0.873832 H\n0.559266 0.084161 0.126168 H\n0.304609 0.583971 0.665517 H\n0.695391 0.416029 0.334483 H\n0.172765 0.601798 0.782077 H\n0.827235 0.398202 0.217923 H\n0.222108 0.508901 0.131143 Se\n0.777892 0.491099 0.868857 Se\n0.420130 0.881727 0.379175 Se\n0.579870 0.118273 0.620825 Se\n0.153849 0.194853 0.905128 Se\n0.846151 0.805147 0.094872 Se\n0.260911 0.373979 0.516494 N\n0.739089 0.626021 0.483506 N\n0.066194 0.837984 0.459898 N\n0.933806 0.162016 0.540102 N\n0.892499 0.086086 0.656279 N\n0.107501 0.913914 0.343721 N\n0.197855 0.600408 0.685658 N\n0.802145 0.399592 0.314342 N\n0.356223 0.617626 0.113907 O\n0.643777 0.382374 0.886093 O\n0.152125 0.469774 0.485105 O\n0.847875 0.530226 0.514895 O\n0.144986 0.594211 0.993668 O\n0.855014 0.405789 0.006332 O\n0.135981 0.229568 0.262134 O\n0.864019 0.770432 0.737866 O\n0.723211 0.694511 0.548291 O\n0.276789 0.305489 0.451709 O\n0.464320 0.930462 0.208298 O\n0.535680 0.069538 0.791702 O\n0.350027 0.034206 0.410653 O\n0.649973 0.965794 0.589347 O\n0.628042 0.151595 0.111097 O\n0.371958 0.848405 0.888903 O\n0.486004 0.447710 0.646141 O\n0.513996 0.552290 0.353859 O\n0.176305 0.011207 0.001099 O\n0.823695 0.988793 0.998901 O\n0.054202 0.213254 0.797226 O\n0.945798 0.786746 0.202774 O\n0.036701 0.214498 0.050071 O\n0.963299 0.785502 0.949929 O\n",
"nsites": 74,
"nelements": 4,
"elements": [
"H",
"Se",
"N",
"O"
],
"chemical_system": "H-N-O-Se",
"density": 1.6341706064563413,
"density_atomic": 0.07238445779681126,
"volume": 1022.3189100583401,
"volume_molar": 8.319659970244736,
"formula_full": "H36 Se6 N8 O24",
"formula_reduced": "H18Se3(NO3)4",
"formula_anonymous": "A3B4C12D18",
"energy": -381.23070116,
"energy_per_atom": -5.151766231891893,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.91070116,
"band_gap": 1.0727,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0002195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.641000Z",
"spacegroup": 2
},
{
"id": "mp-1228884",
"created_at": "2022-09-04T14:47:45.119277Z",
"structure_string": "Cs2 H6 Se4 O12\n1.0\n5.956592 0.000000 0.000000\n-0.174558 6.728464 0.000000\n-2.562809 -0.423264 9.161334\nCs H Se O\n2 6 4 12\ndirect\n0.885789 0.235286 0.831993 Cs\n0.112662 0.759336 0.165492 Cs\n0.527186 0.010139 0.028452 H\n0.473345 0.517898 0.975733 H\n0.530883 0.522468 0.481124 H\n0.452832 0.007984 0.498645 H\n0.217301 0.292065 0.245648 H\n0.786922 0.706173 0.757449 H\n0.195337 0.261773 0.527403 Se\n0.833993 0.761436 0.481857 Se\n0.599422 0.267966 0.212647 Se\n0.402837 0.749233 0.783362 Se\n0.090290 0.344647 0.355350 O\n0.930521 0.663565 0.649917 O\n0.460608 0.379663 0.594191 O\n0.569330 0.607937 0.403046 O\n0.662131 0.422080 0.092876 O\n0.330189 0.572703 0.901447 O\n0.284655 0.262535 0.155099 O\n0.717124 0.736083 0.845799 O\n0.275952 0.010805 0.484719 O\n0.724429 0.982679 0.514934 O\n0.634024 0.027329 0.133572 O\n0.365538 0.965316 0.867944 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cs",
"H",
"Se",
"O"
],
"chemical_system": "Cs-H-O-Se",
"density": 3.5261380115882166,
"density_atomic": 0.06536401755745873,
"volume": 367.1744928913315,
"volume_molar": 9.21323533197174,
"formula_full": "Cs2 H6 Se4 O12",
"formula_reduced": "CsH3(SeO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -129.20973554,
"energy_per_atom": -5.383738980833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.96573554,
"band_gap": 4.1517,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.544000Z",
"spacegroup": 1
},
{
"id": "mp-1199528",
"created_at": "2022-09-04T14:47:45.188985Z",
"structure_string": "H72 Au4 N24 Cl4\n1.0\n11.673568 0.000000 0.000000\n0.000000 14.458277 0.000000\n0.000000 0.000000 7.391566\nH Au N Cl\n72 4 24 4\ndirect\n0.812718 0.908020 0.584589 H\n0.687282 0.591980 0.084589 H\n0.312718 0.591980 0.415411 H\n0.187282 0.908020 0.915411 H\n0.187282 0.091980 0.415411 H\n0.312718 0.408020 0.915411 H\n0.687282 0.408020 0.584589 H\n0.812718 0.091980 0.084589 H\n0.928013 0.835867 0.604205 H\n0.571987 0.664133 0.104205 H\n0.428013 0.664133 0.395795 H\n0.071987 0.835867 0.895795 H\n0.071987 0.164133 0.395795 H\n0.428013 0.335867 0.895795 H\n0.571987 0.335867 0.604205 H\n0.928013 0.164133 0.104205 H\n0.872853 0.860346 0.403952 H\n0.627147 0.639654 0.903952 H\n0.372853 0.639654 0.596048 H\n0.127147 0.860346 0.096048 H\n0.127147 0.139654 0.596048 H\n0.372853 0.360346 0.096048 H\n0.627147 0.360346 0.403952 H\n0.872853 0.139654 0.903952 H\n0.169254 0.873428 0.370051 H\n0.330746 0.626572 0.870051 H\n0.669254 0.626572 0.629949 H\n0.830746 0.873428 0.129949 H\n0.830746 0.126572 0.629949 H\n0.669254 0.373428 0.129949 H\n0.330746 0.373428 0.370051 H\n0.169254 0.126572 0.870051 H\n0.277910 0.800330 0.350812 H\n0.222090 0.699670 0.850812 H\n0.777910 0.699670 0.649188 H\n0.722090 0.800330 0.149188 H\n0.722090 0.199670 0.649188 H\n0.777910 0.300330 0.149188 H\n0.222090 0.300330 0.350812 H\n0.277910 0.199670 0.850812 H\n0.161908 0.772370 0.469461 H\n0.338092 0.727630 0.969461 H\n0.661908 0.727630 0.530539 H\n0.838092 0.772370 0.030539 H\n0.838092 0.227630 0.530539 H\n0.661908 0.272370 0.030539 H\n0.338092 0.272370 0.469461 H\n0.161908 0.227630 0.969461 H\n0.631038 0.000131 0.675237 H\n0.868962 0.499869 0.175237 H\n0.131038 0.499869 0.324763 H\n0.368962 0.000131 0.824763 H\n0.368962 0.999869 0.324763 H\n0.131038 0.500131 0.824763 H\n0.868962 0.500131 0.675237 H\n0.631038 0.999869 0.175237 H\n0.600378 0.904796 0.564259 H\n0.899622 0.595204 0.064259 H\n0.100378 0.595204 0.435741 H\n0.399622 0.904796 0.935741 H\n0.399622 0.095204 0.435741 H\n0.100378 0.404796 0.935741 H\n0.899622 0.404796 0.564259 H\n0.600378 0.095204 0.064259 H\n0.646777 0.899085 0.775324 H\n0.853223 0.600915 0.275324 H\n0.146777 0.600915 0.224676 H\n0.353223 0.899085 0.724676 H\n0.353223 0.100915 0.224676 H\n0.146777 0.399085 0.724676 H\n0.853223 0.399085 0.775324 H\n0.646777 0.100915 0.275324 H\n0.000000 0.000000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.891494 0.888626 0.527176 N\n0.608506 0.611374 0.027176 N\n0.391494 0.611374 0.472824 N\n0.108506 0.888626 0.972824 N\n0.108506 0.111374 0.472824 N\n0.391494 0.388626 0.972824 N\n0.608506 0.388626 0.527176 N\n0.891494 0.111374 0.027176 N\n0.216836 0.824984 0.437398 N\n0.283164 0.675016 0.937398 N\n0.716836 0.675016 0.562602 N\n0.783164 0.824984 0.062602 N\n0.783164 0.175016 0.562602 N\n0.716836 0.324984 0.062602 N\n0.283164 0.324984 0.437398 N\n0.216836 0.175016 0.937398 N\n0.656547 0.933215 0.654907 N\n0.843453 0.566785 0.154907 N\n0.156547 0.566785 0.345093 N\n0.343453 0.933215 0.845093 N\n0.343453 0.066785 0.345093 N\n0.156547 0.433215 0.845093 N\n0.843453 0.433215 0.654907 N\n0.656547 0.066785 0.154907 N\n0.000000 0.713666 0.750000 Cl\n0.500000 0.786334 0.250000 Cl\n0.000000 0.286334 0.250000 Cl\n0.500000 0.213666 0.750000 Cl\n",
"nsites": 104,
"nelements": 4,
"elements": [
"H",
"Au",
"N",
"Cl"
],
"chemical_system": "Au-Cl-H-N",
"density": 1.781483884601895,
"density_atomic": 0.08336365003920938,
"volume": 1247.5461421265081,
"volume_molar": 7.223940838923844,
"formula_full": "H72 Au4 N24 Cl4",
"formula_reduced": "H18AuN6Cl",
"formula_anonymous": "ABC6D18",
"energy": -512.0809545,
"energy_per_atom": -4.923855331730769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -500.96095450000007,
"band_gap": 3.594,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.147443,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.159000Z",
"spacegroup": 60
},
{
"id": "mp-754544",
"created_at": "2022-09-04T14:47:44.728921Z",
"structure_string": "K12 V4 P4 C4 O28\n1.0\n-0.006517 -0.000092 5.696444\n9.673636 0.000085 0.018707\n0.000121 13.990669 -0.000228\nK V P C O\n12 4 4 4 28\ndirect\n0.757766 0.071748 0.124989 K\n0.757753 0.071742 0.624968 K\n0.242235 0.928251 0.375014 K\n0.242233 0.928264 0.875019 K\n0.257011 0.287278 0.004845 K\n0.256953 0.287302 0.504825 K\n0.256988 0.287259 0.245163 K\n0.256975 0.287278 0.745163 K\n0.743041 0.712741 0.254837 K\n0.743016 0.712735 0.754832 K\n0.742993 0.712710 0.495156 K\n0.743047 0.712700 0.995175 K\n0.762210 0.348083 0.875021 V\n0.237784 0.651924 0.624978 V\n0.762197 0.348120 0.374975 V\n0.237825 0.651862 0.125026 V\n0.732412 0.416947 0.125048 P\n0.732386 0.416935 0.625006 P\n0.267601 0.583047 0.374952 P\n0.267603 0.583071 0.874994 P\n0.742859 0.078681 0.375003 C\n0.742869 0.078683 0.874999 C\n0.257145 0.921310 0.125000 C\n0.257116 0.921327 0.625001 C\n0.263519 0.054207 0.125008 O\n0.263510 0.054225 0.624998 O\n0.736475 0.945786 0.374995 O\n0.736480 0.945783 0.875004 O\n0.942120 0.146696 0.375010 O\n0.942136 0.146698 0.874999 O\n0.057890 0.853291 0.124994 O\n0.057848 0.853312 0.625001 O\n0.550276 0.153770 0.375007 O\n0.550296 0.153777 0.875001 O\n0.449733 0.846226 0.124996 O\n0.449687 0.846231 0.624997 O\n0.479754 0.479312 0.125117 O\n0.479764 0.479318 0.625091 O\n0.520258 0.520681 0.374886 O\n0.520224 0.520687 0.874904 O\n0.083182 0.465345 0.374942 O\n0.083183 0.465376 0.874980 O\n0.916827 0.534650 0.125058 O\n0.916806 0.534630 0.625022 O\n0.763150 0.323526 0.034629 O\n0.763075 0.323550 0.534609 O\n0.763337 0.323376 0.215355 O\n0.763299 0.323373 0.715327 O\n0.236691 0.676618 0.284643 O\n0.236680 0.676631 0.784674 O\n0.236863 0.676471 0.465371 O\n0.236922 0.676455 0.965392 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"K",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-K-O-P-V",
"density": 2.7846448455629527,
"density_atomic": 0.06744819424593548,
"volume": 770.9620781009061,
"volume_molar": 8.928542605664942,
"formula_full": "K12 V4 P4 C4 O28",
"formula_reduced": "K3VPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -370.81736933,
"energy_per_atom": -7.1311032563461545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.78136933,
"band_gap": 2.3245,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0034725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.436000Z",
"spacegroup": 11
},
{
"id": "mp-1079248",
"created_at": "2022-09-04T14:47:45.287698Z",
"structure_string": "K3 Na1 H4\n1.0\n5.523491 0.000000 0.000000\n0.000000 5.523491 0.000000\n0.000000 0.000000 5.523491\nK Na H\n3 1 4\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"Na",
"H"
],
"chemical_system": "H-K-Na",
"density": 1.4220796452198983,
"density_atomic": 0.047473257708110124,
"volume": 168.51592635980646,
"volume_molar": 12.685332860506861,
"formula_full": "K3 Na1 H4",
"formula_reduced": "K3NaH4",
"formula_anonymous": "AB3C4",
"energy": -20.1534852,
"energy_per_atom": -2.51918565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.4374852,
"band_gap": 2.2279,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.46e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.626000Z",
"spacegroup": 221
},
{
"id": "mp-1080307",
"created_at": "2022-09-04T14:47:44.885055Z",
"structure_string": "Ce4 Se8\n1.0\n4.336144 0.000000 0.000000\n0.000000 7.075620 0.000000\n0.000000 0.000000 13.558554\nCe Se\n4 8\ndirect\n0.250000 0.550612 0.634278 Ce\n0.250000 0.949388 0.134278 Ce\n0.750000 0.449388 0.365722 Ce\n0.750000 0.050612 0.865722 Ce\n0.250000 0.869423 0.765727 Se\n0.250000 0.630577 0.265727 Se\n0.750000 0.130577 0.234273 Se\n0.750000 0.369423 0.734273 Se\n0.250000 0.285109 0.474969 Se\n0.250000 0.214891 0.974969 Se\n0.750000 0.714891 0.525031 Se\n0.750000 0.785109 0.025031 Se\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 4.758786736629298,
"density_atomic": 0.028846934851534348,
"volume": 415.98873716601224,
"volume_molar": 20.876189414903077,
"formula_full": "Ce4 Se8",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -73.67927775999999,
"energy_per_atom": -6.139939813333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.90327776,
"band_gap": 0.6930000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.988000Z",
"spacegroup": 62
},
{
"id": "mp-28703",
"created_at": "2022-09-04T14:47:44.903868Z",
"structure_string": "Rb6 Ag30 S18\n1.0\n6.856212 -11.875308 0.000000\n6.856212 11.875308 0.000000\n0.000000 0.000000 8.159110\nRb Ag S\n6 30 18\ndirect\n0.333333 0.666667 0.501012 Rb\n0.333333 0.666667 0.998988 Rb\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.666667 0.333333 0.498988 Rb\n0.666667 0.333333 0.001012 Rb\n0.631038 0.634042 0.250000 Ag\n0.003004 0.368962 0.250000 Ag\n0.365958 0.996996 0.250000 Ag\n0.634042 0.631038 0.750000 Ag\n0.996996 0.365958 0.750000 Ag\n0.368962 0.003004 0.750000 Ag\n0.000000 0.536570 0.500000 Ag\n0.536570 0.000000 0.000000 Ag\n0.463430 0.463430 0.000000 Ag\n0.463430 0.463430 0.500000 Ag\n0.536570 0.000000 0.500000 Ag\n0.000000 0.536570 0.000000 Ag\n0.184327 0.851651 0.500603 Ag\n0.667324 0.815673 0.999397 Ag\n0.148349 0.332676 0.999397 Ag\n0.148349 0.332676 0.500603 Ag\n0.667324 0.815673 0.500603 Ag\n0.184327 0.851651 0.999397 Ag\n0.815673 0.667324 0.499397 Ag\n0.851651 0.184327 0.000603 Ag\n0.332676 0.148349 0.000603 Ag\n0.332676 0.148349 0.499397 Ag\n0.851651 0.184327 0.499397 Ag\n0.815673 0.667324 0.000603 Ag\n0.296733 0.291487 0.750000 Ag\n0.708513 0.005246 0.750000 Ag\n0.994754 0.703267 0.750000 Ag\n0.291487 0.296733 0.250000 Ag\n0.703267 0.994754 0.250000 Ag\n0.005246 0.708513 0.250000 Ag\n0.087784 0.225050 0.750000 S\n0.774950 0.862734 0.750000 S\n0.137266 0.912216 0.750000 S\n0.421130 0.528717 0.750000 S\n0.471283 0.892413 0.750000 S\n0.107587 0.578870 0.750000 S\n0.438576 0.219874 0.750000 S\n0.780126 0.218702 0.750000 S\n0.781298 0.561424 0.750000 S\n0.225050 0.087784 0.250000 S\n0.912216 0.137266 0.250000 S\n0.862734 0.774950 0.250000 S\n0.219874 0.438576 0.250000 S\n0.561424 0.781298 0.250000 S\n0.218702 0.780126 0.250000 S\n0.528717 0.421130 0.250000 S\n0.578870 0.107587 0.250000 S\n0.892413 0.471283 0.250000 S\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Rb",
"Ag",
"S"
],
"chemical_system": "Ag-Rb-S",
"density": 5.406746369529359,
"density_atomic": 0.040643570716214245,
"volume": 1328.623421820991,
"volume_molar": 14.816957894886785,
"formula_full": "Rb6 Ag30 S18",
"formula_reduced": "RbAg5S3",
"formula_anonymous": "AB3C5",
"energy": -191.04798218,
"energy_per_atom": -3.537925595925926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.99398218,
"band_gap": 0.7669000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001035,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.567000Z",
"spacegroup": 190
},
{
"id": "mp-557763",
"created_at": "2022-09-04T14:47:44.981398Z",
"structure_string": "Nd12 Nb4 O28\n1.0\n7.683470 0.000000 0.000000\n0.000000 7.774078 0.000000\n0.000000 0.000000 10.988737\nNd Nb O\n12 4 28\ndirect\n0.486886 0.295446 0.250000 Nd\n0.749388 0.542232 0.476254 Nd\n0.250612 0.457768 0.523746 Nd\n0.986886 0.204554 0.250000 Nd\n0.750612 0.042232 0.976254 Nd\n0.750612 0.042232 0.523746 Nd\n0.513114 0.704554 0.750000 Nd\n0.250612 0.457768 0.976254 Nd\n0.013114 0.795446 0.750000 Nd\n0.249388 0.957768 0.023746 Nd\n0.749388 0.542232 0.023746 Nd\n0.249388 0.957768 0.476254 Nd\n0.495086 0.753698 0.250000 Nb\n0.995086 0.746302 0.250000 Nb\n0.004914 0.253698 0.750000 Nb\n0.504914 0.246302 0.750000 Nb\n0.035515 0.049992 0.626810 O\n0.964485 0.950008 0.126810 O\n0.752666 0.670969 0.250000 O\n0.535515 0.450008 0.626810 O\n0.964485 0.950008 0.373190 O\n0.256130 0.729398 0.617074 O\n0.252666 0.829031 0.250000 O\n0.464485 0.549992 0.373190 O\n0.243870 0.229398 0.382926 O\n0.457618 0.093479 0.613482 O\n0.743870 0.270602 0.117074 O\n0.457618 0.093479 0.886518 O\n0.743870 0.270602 0.382926 O\n0.957618 0.406521 0.886518 O\n0.247334 0.329031 0.750000 O\n0.542382 0.906521 0.386518 O\n0.042382 0.593479 0.113482 O\n0.957618 0.406521 0.613482 O\n0.243870 0.229398 0.117074 O\n0.542382 0.906521 0.113482 O\n0.747334 0.170969 0.750000 O\n0.464485 0.549992 0.126810 O\n0.756130 0.770602 0.882926 O\n0.256130 0.729398 0.882926 O\n0.535515 0.450008 0.873190 O\n0.042382 0.593479 0.386518 O\n0.756130 0.770602 0.617074 O\n0.035515 0.049992 0.873190 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Nd",
"Nb",
"O"
],
"chemical_system": "Nb-Nd-O",
"density": 6.452418360590475,
"density_atomic": 0.06703453537082349,
"volume": 656.378085662854,
"volume_molar": 8.983639144638738,
"formula_full": "Nd12 Nb4 O28",
"formula_reduced": "Nd3NbO7",
"formula_anonymous": "AB3C7",
"energy": -396.48444683,
"energy_per_atom": -9.011010155227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.24844683,
"band_gap": 2.8046,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013717,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.769000Z",
"spacegroup": 62
},
{
"id": "mp-779858",
"created_at": "2022-09-04T14:47:45.823814Z",
"structure_string": "Sm12 Nb4 O28\n1.0\n7.603800 0.000000 0.000000\n0.000000 7.722814 0.000000\n0.000000 0.000000 10.832305\nSm Nb O\n12 4 28\ndirect\n0.014755 0.798252 0.250000 Sm\n0.249940 0.962722 0.522747 Sm\n0.249940 0.962722 0.977253 Sm\n0.250060 0.462722 0.022747 Sm\n0.250060 0.462722 0.477253 Sm\n0.485245 0.298252 0.750000 Sm\n0.514755 0.701748 0.250000 Sm\n0.749940 0.537278 0.522747 Sm\n0.749940 0.537278 0.977253 Sm\n0.750060 0.037278 0.022747 Sm\n0.750060 0.037278 0.477253 Sm\n0.985245 0.201748 0.750000 Sm\n0.995748 0.746365 0.750000 Nb\n0.504252 0.246365 0.250000 Nb\n0.495748 0.753635 0.750000 Nb\n0.004252 0.253635 0.250000 Nb\n0.036235 0.048790 0.125758 O\n0.036235 0.048790 0.374242 O\n0.040841 0.591679 0.611832 O\n0.040841 0.591679 0.888168 O\n0.248325 0.331798 0.250000 O\n0.256885 0.731612 0.116593 O\n0.256885 0.731612 0.383407 O\n0.243115 0.231612 0.616593 O\n0.243115 0.231612 0.883407 O\n0.251675 0.831798 0.750000 O\n0.459159 0.091679 0.111832 O\n0.459159 0.091679 0.388168 O\n0.463765 0.548790 0.625758 O\n0.463765 0.548790 0.874242 O\n0.536235 0.451210 0.125758 O\n0.536235 0.451210 0.374242 O\n0.540841 0.908321 0.611832 O\n0.540841 0.908321 0.888168 O\n0.748325 0.168202 0.250000 O\n0.756885 0.768388 0.116593 O\n0.756885 0.768388 0.383407 O\n0.743115 0.268388 0.616593 O\n0.743115 0.268388 0.883407 O\n0.751675 0.668202 0.750000 O\n0.959159 0.408321 0.111832 O\n0.959159 0.408321 0.388168 O\n0.963765 0.951210 0.625758 O\n0.963765 0.951210 0.874242 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Sm",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sm",
"density": 6.8497384757159665,
"density_atomic": 0.06917123604276108,
"volume": 636.1025552991357,
"volume_molar": 8.706134376834271,
"formula_full": "Sm12 Nb4 O28",
"formula_reduced": "Sm3NbO7",
"formula_anonymous": "AB3C7",
"energy": -397.58219202,
"energy_per_atom": -9.035958909545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.34619202,
"band_gap": 2.7641,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.309000Z",
"spacegroup": 62
}
]
}