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=12155",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12153",
"results": [
{
"id": "mp-1233192",
"created_at": "2022-09-04T14:48:01.965465Z",
"structure_string": "Mg1 Mn6 P6 O24\n1.0\n8.534074 0.358718 -2.677459\n-3.647082 7.355320 -2.910229\n0.097105 -0.120530 8.829979\nMg Mn P O\n1 6 6 24\ndirect\n0.110846 0.884909 0.750841 Mg\n0.048134 0.449215 0.261049 Mn\n0.235030 0.047482 0.453228 Mn\n0.729498 0.958109 0.543395 Mn\n0.546052 0.764118 0.913483 Mn\n0.482825 0.281989 0.058842 Mn\n0.928543 0.519117 0.760310 Mn\n0.590704 0.396179 0.781073 P\n0.096470 0.264585 0.886013 P\n0.863190 0.077371 0.285995 P\n0.301762 0.891952 0.072694 P\n0.791558 0.580498 0.396512 P\n0.358813 0.784334 0.577089 P\n0.407243 0.295503 0.640946 O\n0.895351 0.636765 0.599718 O\n0.926764 0.592768 0.317669 O\n0.421381 0.794606 0.056522 O\n0.291438 0.321604 0.948200 O\n0.747846 0.971664 0.080632 O\n0.544294 0.901628 0.630288 O\n0.314463 0.967128 0.259198 O\n0.999748 0.059630 0.749301 O\n0.271752 0.642636 0.376647 O\n0.755683 0.078922 0.393168 O\n0.991269 0.997661 0.336038 O\n0.349319 0.686830 0.695149 O\n0.253356 0.902117 0.609077 O\n0.958734 0.274825 0.327263 O\n0.714596 0.713312 0.383560 O\n0.715165 0.337689 0.704164 O\n0.113404 0.765476 0.925344 O\n0.053982 0.378484 0.793722 O\n0.652255 0.385764 0.301055 O\n0.656587 0.602615 0.846338 O\n0.338731 0.037497 0.004147 O\n0.618200 0.356928 0.944963 O\n0.044156 0.295802 0.041219 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"P",
"O"
],
"chemical_system": "Mg-Mn-O-P",
"density": 2.722372466163351,
"density_atomic": 0.06566596631425933,
"volume": 563.4577860763997,
"volume_molar": 9.170870540729856,
"formula_full": "Mg1 Mn6 P6 O24",
"formula_reduced": "MgMn6(PO4)6",
"formula_anonymous": "AB6C6D24",
"energy": -298.63534742,
"energy_per_atom": -8.071225605945946,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.13934742,
"band_gap": 0.0374,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.189000Z",
"spacegroup": 1
},
{
"id": "mp-28904",
"created_at": "2022-09-04T14:48:01.987605Z",
"structure_string": "Na4 Te8 O18\n1.0\n7.006831 -0.062277 -0.058723\n2.583771 6.546292 2.577505\n-0.109550 -0.068556 10.774078\nNa Te O\n4 8 18\ndirect\n0.017217 0.179005 0.365847 Na\n0.982783 0.820995 0.634153 Na\n0.520404 0.219043 0.514343 Na\n0.479596 0.780957 0.485657 Na\n0.976844 0.322938 0.671107 Te\n0.023156 0.677062 0.328893 Te\n0.475161 0.210483 0.198670 Te\n0.524839 0.789517 0.801330 Te\n0.540531 0.629747 0.218503 Te\n0.459469 0.370253 0.781497 Te\n0.992040 0.286896 0.005762 Te\n0.007960 0.713104 0.994238 Te\n0.040461 0.156215 0.859604 O\n0.959539 0.843785 0.140396 O\n0.964971 0.875291 0.402576 O\n0.035029 0.124709 0.597424 O\n0.281836 0.144350 0.092268 O\n0.718164 0.855650 0.907732 O\n0.660132 0.332336 0.664938 O\n0.339868 0.667664 0.335062 O\n0.939167 0.493606 0.115471 O\n0.060833 0.506394 0.884529 O\n0.359575 0.143965 0.353751 O\n0.640425 0.856035 0.646249 O\n0.333159 0.503103 0.116395 O\n0.666841 0.496897 0.883605 O\n0.340237 0.659634 0.697977 O\n0.659763 0.340366 0.302023 O\n0.717798 0.682634 0.335473 O\n0.282202 0.317366 0.664527 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Na",
"Te",
"O"
],
"chemical_system": "Na-O-Te",
"density": 4.6786508723805715,
"density_atomic": 0.06034380607207921,
"volume": 497.1512728939525,
"volume_molar": 9.979716481268516,
"formula_full": "Na4 Te8 O18",
"formula_reduced": "Na2Te4O9",
"formula_anonymous": "A2B4C9",
"energy": -169.20504986,
"energy_per_atom": -5.640168328666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.83904986,
"band_gap": 3.1514,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016331,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.060000Z",
"spacegroup": 2
},
{
"id": "mp-557882",
"created_at": "2022-09-04T14:48:01.994165Z",
"structure_string": "Ba4 Cr16 S28\n1.0\n22.942386 0.000000 0.000000\n0.000000 6.012993 0.000000\n0.000000 0.004272 6.824378\nBa Cr S\n4 16 28\ndirect\n0.172742 0.890392 0.627067 Ba\n0.327258 0.390392 0.627067 Ba\n0.827258 0.109608 0.372933 Ba\n0.672742 0.609608 0.372933 Ba\n0.374523 0.744525 0.128429 Cr\n0.746446 0.883633 0.871184 Cr\n0.625477 0.255475 0.871571 Cr\n0.998949 0.264328 0.624559 Cr\n0.992637 0.254021 0.124244 Cr\n0.501051 0.764328 0.624559 Cr\n0.507363 0.754021 0.124244 Cr\n0.498949 0.235672 0.375441 Cr\n0.492637 0.245979 0.875756 Cr\n0.125477 0.244525 0.128429 Cr\n0.246446 0.616367 0.128816 Cr\n0.874523 0.755475 0.871571 Cr\n0.001051 0.735672 0.375441 Cr\n0.007363 0.745979 0.875756 Cr\n0.753554 0.383633 0.871184 Cr\n0.253554 0.116367 0.128816 Cr\n0.940512 0.436527 0.872128 S\n0.559914 0.919370 0.377798 S\n0.559488 0.936527 0.872128 S\n0.169691 0.885357 0.127568 S\n0.944098 0.914549 0.627833 S\n0.200720 0.364224 0.899075 S\n0.941051 0.905275 0.122985 S\n0.799367 0.636807 0.640483 S\n0.444098 0.585451 0.372167 S\n0.055902 0.085451 0.372167 S\n0.059914 0.580630 0.622202 S\n0.200633 0.363193 0.359517 S\n0.555902 0.414549 0.627833 S\n0.700720 0.135776 0.100925 S\n0.330309 0.385357 0.127568 S\n0.830309 0.114643 0.872432 S\n0.299367 0.863193 0.359517 S\n0.440086 0.080630 0.622202 S\n0.440512 0.063473 0.127872 S\n0.669691 0.614643 0.872432 S\n0.558949 0.405275 0.122985 S\n0.441051 0.594725 0.877015 S\n0.299280 0.864224 0.899075 S\n0.058949 0.094725 0.877015 S\n0.940086 0.419370 0.377798 S\n0.059488 0.563473 0.127872 S\n0.700633 0.136807 0.640483 S\n0.799280 0.635776 0.100925 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ba",
"Cr",
"S"
],
"chemical_system": "Ba-Cr-S",
"density": 4.019884439803108,
"density_atomic": 0.05098575825558111,
"volume": 941.4393674285647,
"volume_molar": 11.811417474292032,
"formula_full": "Ba4 Cr16 S28",
"formula_reduced": "BaCr4S7",
"formula_anonymous": "AB4C7",
"energy": -336.95625158,
"energy_per_atom": -7.019921907916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.87225158,
"band_gap": 0.0303000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9998954,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.659000Z",
"spacegroup": 14
},
{
"id": "mp-1204881",
"created_at": "2022-09-04T14:48:01.931118Z",
"structure_string": "Cs2 Mn2 Ga4 P6 H8 O28\n1.0\n5.245322 6.878177 0.000000\n-5.245322 6.878177 0.000000\n0.000000 2.902167 8.516314\nCs Mn Ga P H O\n2 2 4 6 8 28\ndirect\n0.639763 0.360237 0.750000 Cs\n0.360237 0.639763 0.250000 Cs\n0.720353 0.279647 0.250000 Mn\n0.279647 0.720353 0.750000 Mn\n0.097229 0.246356 0.426369 Ga\n0.753644 0.902771 0.073631 Ga\n0.902771 0.753644 0.573631 Ga\n0.246356 0.097229 0.926369 Ga\n0.420385 0.162526 0.172545 P\n0.837474 0.579615 0.327455 P\n0.579615 0.837474 0.827455 P\n0.162526 0.420385 0.672545 P\n0.003528 0.996472 0.750000 P\n0.996472 0.003528 0.250000 P\n0.461753 0.217448 0.502637 H\n0.782552 0.538247 0.997363 H\n0.538247 0.782552 0.497363 H\n0.217448 0.461753 0.002637 H\n0.610184 0.072982 0.550829 H\n0.927018 0.389816 0.949171 H\n0.389816 0.927018 0.449171 H\n0.072982 0.610184 0.050829 H\n0.223970 0.324003 0.536623 O\n0.675997 0.776030 0.963377 O\n0.776030 0.675997 0.463377 O\n0.324003 0.223970 0.036623 O\n0.298334 0.122363 0.334112 O\n0.877637 0.701666 0.165888 O\n0.701666 0.877637 0.665888 O\n0.122363 0.298334 0.834112 O\n0.007662 0.463237 0.338953 O\n0.536763 0.992338 0.161047 O\n0.992338 0.536763 0.661047 O\n0.463237 0.007662 0.838953 O\n0.973639 0.146292 0.615405 O\n0.853708 0.026361 0.884595 O\n0.026361 0.853708 0.384595 O\n0.146292 0.973639 0.115405 O\n0.974773 0.167779 0.302721 O\n0.832221 0.025227 0.197279 O\n0.025227 0.832221 0.697279 O\n0.167779 0.974773 0.802721 O\n0.705147 0.492049 0.329722 O\n0.507951 0.294853 0.170278 O\n0.294853 0.507951 0.670278 O\n0.492049 0.705147 0.829722 O\n0.581849 0.185442 0.489493 O\n0.814558 0.418151 0.010507 O\n0.418151 0.814558 0.510507 O\n0.185442 0.581849 0.989493 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Cs",
"Mn",
"Ga",
"P",
"H",
"O"
],
"chemical_system": "Cs-Ga-H-Mn-O-P",
"density": 3.503352459058761,
"density_atomic": 0.08136597662555373,
"volume": 614.5074645892844,
"volume_molar": 7.401300899654773,
"formula_full": "Cs2 Mn2 Ga4 P6 H8 O28",
"formula_reduced": "CsMnGa2P3(H2O7)2",
"formula_anonymous": "ABC2D3E4F14",
"energy": -344.69280323,
"energy_per_atom": -6.8938560645999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.12080323,
"band_gap": 3.3475,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0009177,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.476000Z",
"spacegroup": 15
},
{
"id": "mp-858629",
"created_at": "2022-09-04T14:48:01.943827Z",
"structure_string": "Hf16 N16 O8\n1.0\n8.704981 0.000000 0.000000\n-2.875961 8.232768 0.000000\n-2.897978 -4.123177 7.153646\nHf N O\n16 16 8\ndirect\n0.501866 0.490615 0.499236 Hf\n0.285628 0.829395 0.463496 Hf\n0.973045 0.222216 0.249287 Hf\n0.446107 0.695668 0.258383 Hf\n0.223608 0.179611 0.035321 Hf\n0.335873 0.559544 0.706263 Hf\n0.025756 0.022193 0.487211 Hf\n0.002281 0.515092 0.994178 Hf\n0.478112 0.986471 0.011876 Hf\n0.681533 0.455263 0.285450 Hf\n0.312331 0.034319 0.215851 Hf\n0.680726 0.963438 0.785272 Hf\n0.776005 0.812302 0.965960 Hf\n0.536538 0.281791 0.749545 Hf\n0.036799 0.788183 0.749096 Hf\n0.714216 0.177973 0.536719 Hf\n0.995016 0.967100 0.271806 N\n0.781293 0.306895 0.229807 N\n0.017708 0.785345 0.470254 N\n0.191963 0.699667 0.268257 N\n0.421462 0.683825 0.043577 N\n0.007812 0.043685 0.724375 N\n0.515626 0.506488 0.225879 N\n0.812984 0.048987 0.457140 N\n0.979793 0.205029 0.534334 N\n0.209466 0.672074 0.778074 N\n0.744421 0.517461 0.015776 N\n0.458131 0.006861 0.766819 N\n0.195865 0.926861 0.031675 N\n0.580632 0.321501 0.951757 N\n0.179666 0.937828 0.546865 N\n0.564848 0.292999 0.484509 N\n0.304438 0.262973 0.733800 O\n0.693509 0.747142 0.267400 O\n0.823248 0.308455 0.725857 O\n0.416447 0.692732 0.525580 O\n0.542521 0.988588 0.236116 O\n0.472193 0.491068 0.778851 O\n0.266168 0.488297 0.977897 O\n0.814372 0.084066 0.960450 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Hf",
"N",
"O"
],
"chemical_system": "Hf-N-O",
"density": 10.390453649346966,
"density_atomic": 0.07802231668280196,
"volume": 512.6738310350247,
"volume_molar": 7.7184849361534384,
"formula_full": "Hf16 N16 O8",
"formula_reduced": "Hf2N2O",
"formula_anonymous": "AB2C2",
"energy": -288.08340447,
"energy_per_atom": -7.20208511175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.81140447,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0177625,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.744000Z",
"spacegroup": 1
},
{
"id": "mp-729272",
"created_at": "2022-09-04T14:48:01.999812Z",
"structure_string": "Tm4 Te10 O26\n1.0\n-6.951211 0.000000 0.000000\n-2.300152 -8.427479 0.000000\n-0.537945 -0.046434 10.681968\nTm Te O\n4 10 26\ndirect\n0.440665 0.475794 0.820406 Tm\n0.550862 0.527371 0.173180 Tm\n0.004884 0.265441 0.753432 Tm\n0.006594 0.741414 0.240426 Tm\n0.269689 0.393315 0.495899 Te\n0.451640 0.901410 0.296726 Te\n0.297952 0.879820 0.975748 Te\n0.720869 0.611838 0.513698 Te\n0.841475 0.189072 0.352980 Te\n0.711402 0.132505 0.027012 Te\n0.155879 0.808574 0.645183 Te\n0.119002 0.357927 0.115082 Te\n0.563037 0.104558 0.702644 Te\n0.883887 0.648359 0.888950 Te\n0.320153 0.730508 0.281116 O\n0.647545 0.011546 0.874433 O\n0.341552 0.512012 0.621900 O\n0.054001 0.811486 0.041535 O\n0.332259 0.223832 0.781894 O\n0.461865 0.193785 0.519935 O\n0.935154 0.977440 0.305535 O\n0.466775 0.678283 0.996243 O\n0.073791 0.010324 0.687876 O\n0.128691 0.484884 0.887412 O\n0.676329 0.774558 0.226471 O\n0.959625 0.653915 0.425539 O\n0.943429 0.172828 0.963733 O\n0.924171 0.730712 0.717715 O\n0.524006 0.326418 0.001660 O\n0.878969 0.507590 0.102399 O\n0.038015 0.358638 0.566032 O\n0.652470 0.486428 0.380752 O\n0.344492 0.989240 0.125202 O\n0.662482 0.258784 0.223016 O\n0.062731 0.271777 0.279314 O\n0.759438 0.509498 0.818407 O\n0.227351 0.508218 0.182487 O\n0.541046 0.808246 0.483870 O\n0.685842 0.267091 0.721157 O\n0.342349 0.739034 0.777463 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Tm",
"Te",
"O"
],
"chemical_system": "O-Te-Tm",
"density": 6.283046074189916,
"density_atomic": 0.0639220314185514,
"volume": 625.7623406566398,
"volume_molar": 9.42107224435339,
"formula_full": "Tm4 Te10 O26",
"formula_reduced": "Tm2Te5O13",
"formula_anonymous": "A2B5C13",
"energy": -264.30926157,
"energy_per_atom": -6.60773153925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.44726157,
"band_gap": 2.8923,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.088000Z",
"spacegroup": 1
},
{
"id": "mp-1025453",
"created_at": "2022-09-04T14:48:02.015291Z",
"structure_string": "Sm2 Si4 Rh2\n1.0\n2.106382 -8.356234 0.000000\n2.106382 8.356234 0.000000\n0.000000 0.000000 4.196766\nSm Si Rh\n2 4 2\ndirect\n0.604344 0.395656 0.250000 Sm\n0.395656 0.604344 0.750000 Sm\n0.961623 0.038377 0.250000 Si\n0.038377 0.961623 0.750000 Si\n0.249521 0.750479 0.250000 Si\n0.750479 0.249521 0.750000 Si\n0.820847 0.179153 0.250000 Rh\n0.179153 0.820847 0.750000 Rh\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sm",
"Si",
"Rh"
],
"chemical_system": "Rh-Si-Sm",
"density": 6.9559772812196785,
"density_atomic": 0.05414988125233223,
"volume": 147.73808944697254,
"volume_molar": 11.121244628289238,
"formula_full": "Sm2 Si4 Rh2",
"formula_reduced": "SmSi2Rh",
"formula_anonymous": "ABC2",
"energy": -53.28792208,
"energy_per_atom": -6.66099026,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.28792208,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.344000Z",
"spacegroup": 63
},
{
"id": "mp-636105",
"created_at": "2022-09-04T14:48:02.033998Z",
"structure_string": "Mn13 Ga13\n1.0\n7.435890 -0.020397 -2.527531\n-3.528741 6.550552 -2.524585\n-0.008002 -0.009827 7.855815\nMn Ga\n13 13\ndirect\n0.187685 0.187671 0.832986 Mn\n0.823329 0.603821 0.823319 Mn\n0.823354 0.823260 0.603880 Mn\n0.812228 0.166910 0.812278 Mn\n0.176669 0.396307 0.176692 Mn\n0.176832 0.176802 0.396173 Mn\n0.833188 0.187706 0.187787 Mn\n0.166952 0.812271 0.812150 Mn\n0.187633 0.833154 0.187747 Mn\n0.812288 0.812290 0.166857 Mn\n0.603780 0.823149 0.823402 Mn\n0.396038 0.176758 0.176661 Mn\n0.500128 0.500074 0.500002 Mn\n0.540316 0.191760 0.540331 Ga\n0.121060 0.879001 0.499972 Ga\n0.121080 0.500069 0.879096 Ga\n0.878894 0.120975 0.499991 Ga\n0.540340 0.540399 0.191804 Ga\n0.459634 0.808215 0.459659 Ga\n0.499930 0.878862 0.120998 Ga\n0.191723 0.540329 0.540230 Ga\n0.500062 0.120939 0.879027 Ga\n0.459618 0.459690 0.808278 Ga\n0.808301 0.459656 0.459724 Ga\n0.999987 0.000035 0.999951 Ga\n0.878949 0.499894 0.121006 Ga\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Mn",
"Ga"
],
"chemical_system": "Ga-Mn",
"density": 7.050565270606423,
"density_atomic": 0.06811991109465264,
"volume": 381.67988745424213,
"volume_molar": 8.84050002888617,
"formula_full": "Mn13 Ga13",
"formula_reduced": "MnGa",
"formula_anonymous": "AB",
"energy": -160.80315109,
"energy_per_atom": -6.184736580384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.80315109,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.8565634,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.902000Z",
"spacegroup": 166
},
{
"id": "mp-1220046",
"created_at": "2022-09-04T14:48:02.039415Z",
"structure_string": "Ni11 Ge2 Se4\n1.0\n3.617760 0.000000 0.000000\n0.000000 3.617760 0.000000\n0.000000 0.000000 18.413984\nNi Ge Se\n11 2 4\ndirect\n0.000000 0.500000 0.405853 Ni\n0.500000 0.000000 0.903849 Ni\n0.500000 0.000000 0.405853 Ni\n0.000000 0.500000 0.903849 Ni\n0.500000 0.000000 0.096321 Ni\n0.000000 0.500000 0.596581 Ni\n0.000000 0.500000 0.096321 Ni\n0.500000 0.000000 0.596581 Ni\n0.000000 0.000000 0.501086 Ni\n0.500000 0.500000 0.999888 Ni\n0.500000 0.500000 0.300836 Ni\n0.000000 0.000000 0.999773 Ge\n0.500000 0.500000 0.500236 Ge\n0.000000 0.000000 0.317497 Se\n0.500000 0.500000 0.823281 Se\n0.500000 0.500000 0.176536 Se\n0.000000 0.000000 0.677158 Se\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Ni",
"Ge",
"Se"
],
"chemical_system": "Ge-Ni-Se",
"density": 7.625535392460905,
"density_atomic": 0.07053775846536696,
"volume": 241.00567369668772,
"volume_molar": 8.537471123294605,
"formula_full": "Ni11 Ge2 Se4",
"formula_reduced": "Ni11(GeSe2)2",
"formula_anonymous": "A2B4C11",
"energy": -93.51979508,
"energy_per_atom": -5.501164416470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.63179508,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0647833,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.927000Z",
"spacegroup": 99
},
{
"id": "mp-975292",
"created_at": "2022-09-04T14:48:10.869038Z",
"structure_string": "Rb1 Mo1 O3\n1.0\n4.052919 0.000000 0.000000\n0.000000 4.052919 0.000000\n0.000000 0.000000 4.052919\nRb Mo O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Mo\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Rb",
"Mo",
"O"
],
"chemical_system": "Mo-O-Rb",
"density": 5.722029564103488,
"density_atomic": 0.0751045471343838,
"volume": 66.57386524218768,
"volume_molar": 8.018343748514514,
"formula_full": "Rb1 Mo1 O3",
"formula_reduced": "RbMoO3",
"formula_anonymous": "ABC3",
"energy": -36.43455158,
"energy_per_atom": -7.286910315999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.17155158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0001833,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.779000Z",
"spacegroup": 221
},
{
"id": "mp-1227555",
"created_at": "2022-09-04T14:48:01.985986Z",
"structure_string": "Bi4 P1 Pd15\n1.0\n18.972884 -2.299712 0.000000\n18.972884 2.299712 0.000000\n18.694135 0.000000 3.973453\nBi P Pd\n4 1 15\ndirect\n0.601525 0.601525 0.601525 Bi\n0.200266 0.200266 0.200266 Bi\n0.799734 0.799734 0.799734 Bi\n0.398475 0.398475 0.398475 Bi\n0.000000 0.000000 0.000000 P\n0.041898 0.041898 0.041898 Pd\n0.449371 0.449371 0.449371 Pd\n0.850570 0.850570 0.850570 Pd\n0.653753 0.653753 0.653753 Pd\n0.250015 0.250015 0.250015 Pd\n0.346247 0.346247 0.346247 Pd\n0.749985 0.749985 0.749985 Pd\n0.149430 0.149430 0.149430 Pd\n0.958102 0.958102 0.958102 Pd\n0.550629 0.550629 0.550629 Pd\n0.700664 0.700664 0.700664 Pd\n0.097630 0.097630 0.097630 Pd\n0.500000 0.500000 0.500000 Pd\n0.299336 0.299336 0.299336 Pd\n0.902370 0.902370 0.902370 Pd\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Bi",
"P",
"Pd"
],
"chemical_system": "Bi-P-Pd",
"density": 11.79622579135827,
"density_atomic": 0.05767998208568508,
"volume": 346.7407456938785,
"volume_molar": 10.440607888979502,
"formula_full": "Bi4 P1 Pd15",
"formula_reduced": "Bi4PPd15",
"formula_anonymous": "AB4C15",
"energy": -103.07940560999998,
"energy_per_atom": -5.153970280499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.07940560999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.594000Z",
"spacegroup": 166
},
{
"id": "mp-1186732",
"created_at": "2022-09-04T14:48:02.013313Z",
"structure_string": "Pr6 Pa2\n1.0\n3.592427 -6.222265 0.000000\n3.592427 6.222265 0.000000\n0.000000 0.000000 5.904271\nPr Pa\n6 2\ndirect\n0.829945 0.170055 0.750000 Pr\n0.340109 0.170055 0.750000 Pr\n0.829945 0.659891 0.750000 Pr\n0.170055 0.829945 0.250000 Pr\n0.659891 0.829945 0.250000 Pr\n0.170055 0.340109 0.250000 Pr\n0.666667 0.333333 0.250000 Pa\n0.333333 0.666667 0.750000 Pa\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pr",
"Pa"
],
"chemical_system": "Pa-Pr",
"density": 8.225530690329585,
"density_atomic": 0.03030799823230415,
"volume": 263.9567264944968,
"volume_molar": 19.869807018733518,
"formula_full": "Pr6 Pa2",
"formula_reduced": "Pr3Pa",
"formula_anonymous": "AB3",
"energy": -45.14540142,
"energy_per_atom": -5.6431751775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.14540142,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6694069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.223000Z",
"spacegroup": 194
}
]
}