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=56",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=54",
"results": [
{
"id": "mp-570838",
"created_at": "2022-09-04T14:39:13.426653Z",
"structure_string": "Cd2 Hg8 As4 I8\n1.0\n13.428126 0.000000 0.000000\n0.000000 8.223313 0.000000\n0.000000 3.793447 7.399799\nCd Hg As I\n2 8 4 8\ndirect\n0.835822 0.000631 0.002034 Cd\n0.335822 0.999369 0.997966 Cd\n0.790701 0.673827 0.667817 Hg\n0.549773 0.027398 0.574116 Hg\n0.049773 0.972602 0.425884 Hg\n0.555076 0.513301 0.053994 Hg\n0.290701 0.326173 0.332183 Hg\n0.021547 0.474723 0.447729 Hg\n0.521547 0.525277 0.552271 Hg\n0.055076 0.486699 0.946006 Hg\n0.479408 0.348663 0.373308 As\n0.602629 0.689795 0.717737 As\n0.979408 0.651337 0.626692 As\n0.102629 0.310205 0.282263 As\n0.242601 0.323960 0.743943 I\n0.312725 0.708408 0.911595 I\n0.040286 0.885960 0.064574 I\n0.742601 0.676040 0.256057 I\n0.540286 0.114040 0.935426 I\n0.812725 0.291592 0.088405 I\n0.808162 0.119587 0.630127 I\n0.308162 0.880413 0.369873 I\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Cd",
"Hg",
"As",
"I"
],
"chemical_system": "As-Cd-Hg-I",
"density": 6.390187402638422,
"density_atomic": 0.02692405871672759,
"volume": 817.1130597903378,
"volume_molar": 22.367135740416867,
"formula_full": "Cd2 Hg8 As4 I8",
"formula_reduced": "CdHg4(AsI2)2",
"formula_anonymous": "AB2C4D4",
"energy": -44.20625272,
"energy_per_atom": -2.0093751236363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.17425272,
"band_gap": 0.4617,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007282,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.149000Z",
"spacegroup": 4
},
{
"id": "mp-21766",
"created_at": "2022-09-04T14:39:13.427313Z",
"structure_string": "Ba8 In16 Se32\n1.0\n0.000000 11.486120 11.666128\n6.904605 0.000000 11.666128\n6.904605 11.486120 0.000000\nBa In Se\n8 16 32\ndirect\n0.497751 0.497751 0.002249 Ba\n0.002249 0.002249 0.497751 Ba\n0.752249 0.752249 0.247751 Ba\n0.247751 0.247751 0.752249 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ba\n0.592729 0.157009 0.266128 In\n0.984135 0.266128 0.157009 In\n0.266128 0.984135 0.592729 In\n0.157009 0.592729 0.984135 In\n0.657271 0.092991 0.983872 In\n0.265865 0.983872 0.092991 In\n0.983872 0.265865 0.657271 In\n0.092991 0.657271 0.265865 In\n0.236978 0.511640 0.489088 In\n0.762294 0.489088 0.511640 In\n0.489088 0.762294 0.236978 In\n0.511640 0.236978 0.762294 In\n0.013022 0.738360 0.760912 In\n0.487706 0.760912 0.738360 In\n0.760912 0.487706 0.013022 In\n0.738360 0.013022 0.487706 In\n0.307199 0.440038 0.774422 Se\n0.478342 0.774422 0.440038 Se\n0.774422 0.478342 0.307199 Se\n0.440038 0.307199 0.478342 Se\n0.942801 0.809962 0.475578 Se\n0.771658 0.475578 0.809962 Se\n0.475578 0.771658 0.942801 Se\n0.809962 0.942801 0.771658 Se\n0.965403 0.786614 0.971586 Se\n0.276397 0.971586 0.786614 Se\n0.971586 0.276397 0.965403 Se\n0.786614 0.965403 0.276397 Se\n0.284597 0.463386 0.278414 Se\n0.973603 0.278414 0.463386 Se\n0.278414 0.973603 0.284597 Se\n0.463386 0.284597 0.973603 Se\n0.211927 0.209842 0.038289 Se\n0.539942 0.038289 0.209842 Se\n0.038289 0.539942 0.211927 Se\n0.209842 0.211927 0.539942 Se\n0.038073 0.040158 0.211711 Se\n0.710058 0.211711 0.040158 Se\n0.211711 0.710058 0.038073 Se\n0.040158 0.038073 0.710058 Se\n0.541145 0.537828 0.709230 Se\n0.211797 0.709230 0.537828 Se\n0.709230 0.211797 0.541145 Se\n0.537828 0.541145 0.211797 Se\n0.708855 0.712172 0.540770 Se\n0.038203 0.540770 0.712172 Se\n0.540770 0.038203 0.708855 Se\n0.712172 0.708855 0.038203 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"In",
"Se"
],
"chemical_system": "Ba-In-Se",
"density": 4.901912836591853,
"density_atomic": 0.03026349675350863,
"volume": 1850.4140633883485,
"volume_molar": 19.899024917871785,
"formula_full": "Ba8 In16 Se32",
"formula_reduced": "Ba(InSe2)2",
"formula_anonymous": "AB2C4",
"energy": -244.28791086,
"energy_per_atom": -4.3622841225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.18391086000003,
"band_gap": 1.687,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.206000Z",
"spacegroup": 70
},
{
"id": "mp-1192836",
"created_at": "2022-09-04T14:39:06.680166Z",
"structure_string": "Er8 Zn10 Ge12\n1.0\n2.115329 -9.322271 0.000000\n2.115329 9.322271 0.000000\n0.000000 0.000000 15.266735\nEr Zn Ge\n8 10 12\ndirect\n0.017843 0.982157 0.763554 Er\n0.982157 0.017843 0.263554 Er\n0.174722 0.825278 0.318718 Er\n0.825278 0.174722 0.818718 Er\n0.167153 0.832847 0.959878 Er\n0.832847 0.167153 0.459878 Er\n0.032691 0.967309 0.499837 Er\n0.967309 0.032691 0.999837 Er\n0.344464 0.655536 0.990404 Zn\n0.655536 0.344464 0.490404 Zn\n0.300775 0.699225 0.639413 Zn\n0.699225 0.300775 0.139413 Zn\n0.650364 0.349636 0.782304 Zn\n0.349636 0.650364 0.282304 Zn\n0.151895 0.848105 0.636477 Zn\n0.848105 0.151895 0.136477 Zn\n0.434784 0.565216 0.579013 Zn\n0.565216 0.434784 0.079013 Zn\n0.228816 0.771184 0.497610 Ge\n0.771184 0.228816 0.997610 Ge\n0.430752 0.569248 0.856373 Ge\n0.569248 0.430752 0.356373 Ge\n0.223559 0.776441 0.778333 Ge\n0.776441 0.223559 0.278333 Ge\n0.559903 0.440097 0.909090 Ge\n0.440097 0.559903 0.409090 Ge\n0.566938 0.433062 0.634250 Ge\n0.433062 0.566938 0.134250 Ge\n0.112749 0.887251 0.146121 Ge\n0.887251 0.112749 0.646121 Ge\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Er",
"Zn",
"Ge"
],
"chemical_system": "Er-Ge-Zn",
"density": 7.898094785894687,
"density_atomic": 0.049824786304115354,
"volume": 602.1099582221811,
"volume_molar": 12.086636404705647,
"formula_full": "Er8 Zn10 Ge12",
"formula_reduced": "Er4Zn5Ge6",
"formula_anonymous": "A4B5C6",
"energy": -120.66086203,
"energy_per_atom": -4.022028734333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.66086203,
"band_gap": 0.0208000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009752,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.650000Z",
"spacegroup": 36
},
{
"id": "mp-579284",
"created_at": "2022-09-04T14:39:13.464251Z",
"structure_string": "Mg4 Fe8 O16\n1.0\n5.912182 0.000000 0.000000\n0.000000 5.912182 0.000000\n0.000000 0.000000 8.366237\nMg Fe O\n4 8 16\ndirect\n0.247648 0.500000 0.750000 Mg\n0.500000 0.752352 0.500000 Mg\n0.752352 0.500000 0.250000 Mg\n0.500000 0.247648 0.000000 Mg\n0.247656 0.000000 0.750000 Fe\n0.751474 0.248526 0.625000 Fe\n0.752344 0.000000 0.250000 Fe\n0.248526 0.751474 0.125000 Fe\n0.751474 0.751474 0.875000 Fe\n0.000000 0.752344 0.500000 Fe\n0.248526 0.248526 0.375000 Fe\n0.000000 0.247656 0.000000 Fe\n0.519097 0.238393 0.249628 O\n0.761597 0.013595 0.013336 O\n0.986405 0.238403 0.236664 O\n0.238403 0.013595 0.986664 O\n0.480903 0.238393 0.750372 O\n0.013595 0.238403 0.763336 O\n0.986405 0.761597 0.263336 O\n0.013595 0.761597 0.736664 O\n0.480903 0.761607 0.749628 O\n0.761607 0.519097 0.499628 O\n0.761607 0.480903 0.000372 O\n0.519097 0.761607 0.250372 O\n0.761597 0.986405 0.486664 O\n0.238393 0.480903 0.999628 O\n0.238393 0.519097 0.500372 O\n0.238403 0.986405 0.513336 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.542524332697401,
"density_atomic": 0.0957485660103307,
"volume": 292.4325780187556,
"volume_molar": 6.289536241566529,
"formula_full": "Mg4 Fe8 O16",
"formula_reduced": "Mg(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -210.0821676,
"energy_per_atom": -7.502934557142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.0421676,
"band_gap": 1.2942999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0017033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.244000Z",
"spacegroup": 91
},
{
"id": "mp-1208475",
"created_at": "2022-09-04T14:39:13.486820Z",
"structure_string": "Ta8 Ni12 Te20\n1.0\n3.726878 0.000000 0.000000\n0.000000 14.294900 0.000000\n0.000000 0.000000 17.801590\nTa Ni Te\n8 12 20\ndirect\n0.250000 0.743978 0.911132 Ta\n0.750000 0.256022 0.088868 Ta\n0.750000 0.756022 0.411132 Ta\n0.250000 0.243978 0.588868 Ta\n0.250000 0.742032 0.167207 Ta\n0.750000 0.257968 0.832793 Ta\n0.750000 0.757968 0.667207 Ta\n0.250000 0.242032 0.332793 Ta\n0.250000 0.700509 0.767603 Ni\n0.750000 0.299491 0.232397 Ni\n0.750000 0.799491 0.267603 Ni\n0.250000 0.200509 0.732397 Ni\n0.250000 0.743569 0.538931 Ni\n0.750000 0.256431 0.461069 Ni\n0.750000 0.756431 0.038931 Ni\n0.250000 0.243569 0.961069 Ni\n0.250000 0.695854 0.310845 Ni\n0.750000 0.304146 0.689155 Ni\n0.750000 0.804146 0.810845 Ni\n0.250000 0.195854 0.189155 Ni\n0.250000 0.113636 0.059136 Te\n0.750000 0.886364 0.940864 Te\n0.750000 0.386364 0.559136 Te\n0.250000 0.613636 0.440864 Te\n0.250000 0.631960 0.038604 Te\n0.750000 0.368040 0.961396 Te\n0.750000 0.868040 0.538604 Te\n0.250000 0.131960 0.461396 Te\n0.250000 0.885547 0.341634 Te\n0.750000 0.114453 0.658366 Te\n0.750000 0.614453 0.841634 Te\n0.250000 0.385547 0.158366 Te\n0.250000 0.888457 0.735926 Te\n0.750000 0.111543 0.264074 Te\n0.750000 0.611543 0.235926 Te\n0.250000 0.388457 0.764074 Te\n0.250000 0.615769 0.638557 Te\n0.750000 0.384231 0.361443 Te\n0.750000 0.884231 0.138557 Te\n0.250000 0.115769 0.861443 Te\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ta",
"Ni",
"Te"
],
"chemical_system": "Ni-Ta-Te",
"density": 8.236115727219579,
"density_atomic": 0.04217692361849509,
"volume": 948.3859079389924,
"volume_molar": 14.278283581022537,
"formula_full": "Ta8 Ni12 Te20",
"formula_reduced": "Ta2Ni3Te5",
"formula_anonymous": "A2B3C5",
"energy": -250.95226957,
"energy_per_atom": -6.27380673925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.51226957,
"band_gap": 0.0211999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.304000Z",
"spacegroup": 62
},
{
"id": "mp-1193238",
"created_at": "2022-09-04T14:39:13.507849Z",
"structure_string": "Ag4 Te2 H8 O12\n1.0\n0.000000 4.554419 9.391669\n3.267925 0.000000 9.391669\n3.267925 4.554419 0.000000\nAg Te H O\n4 2 8 12\ndirect\n0.660172 0.184398 0.868802 Ag\n0.868802 0.286628 0.660172 Ag\n0.065602 0.589828 0.963372 Ag\n0.963372 0.381198 0.065602 Ag\n0.247373 0.752627 0.247373 Te\n0.497373 0.002627 0.497373 Te\n0.224508 0.755229 0.802787 H\n0.802787 0.217475 0.224508 H\n0.494771 0.025492 0.032525 H\n0.032525 0.447213 0.494771 H\n0.936568 0.802518 0.455210 H\n0.455210 0.805704 0.936568 H\n0.447482 0.313432 0.444296 H\n0.444296 0.794790 0.447482 H\n0.526378 0.389003 0.248551 O\n0.248551 0.836068 0.526378 O\n0.860997 0.723622 0.413932 O\n0.413932 0.001449 0.860997 O\n0.207357 0.700814 0.968581 O\n0.968581 0.123248 0.207357 O\n0.549186 0.042643 0.126752 O\n0.126752 0.281419 0.549186 O\n0.976799 0.853755 0.510734 O\n0.510734 0.658712 0.976799 O\n0.396245 0.273201 0.591288 O\n0.591288 0.739266 0.396245 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ag",
"Te",
"H",
"O"
],
"chemical_system": "Ag-H-O-Te",
"density": 5.2669868175853125,
"density_atomic": 0.09300269017844315,
"volume": 279.5618056866324,
"volume_molar": 6.475232865248726,
"formula_full": "Ag4 Te2 H8 O12",
"formula_reduced": "Ag2Te(H2O3)2",
"formula_anonymous": "AB2C4D6",
"energy": -132.69796695,
"energy_per_atom": -5.103767959615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.45396695,
"band_gap": 0.7501000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020448,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.017000Z",
"spacegroup": 43
},
{
"id": "mp-1034910",
"created_at": "2022-09-04T14:39:06.684269Z",
"structure_string": "La1 Mg14 B1 O16\n1.0\n8.751829 0.000000 -0.000000\n0.000000 8.793049 0.000000\n0.000000 0.000000 4.382590\nLa Mg B O\n1 14 1 16\ndirect\n-0.000000 -0.000000 0.000000 La\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.274009 0.500000 Mg\n-0.000000 0.725991 0.500000 Mg\n0.500000 0.255184 0.500000 Mg\n0.500000 0.744816 0.500000 Mg\n0.267411 -0.000000 0.500000 Mg\n0.248048 0.500000 0.500000 Mg\n0.732589 -0.000000 0.500000 Mg\n0.751952 0.500000 0.500000 Mg\n0.256141 0.264919 0.000000 Mg\n0.256141 0.735081 -0.000000 Mg\n0.743859 0.264919 0.000000 Mg\n0.743859 0.735081 -0.000000 Mg\n-0.000000 0.500000 0.000000 B\n0.270384 -0.000000 0.000000 O\n0.271146 0.500000 0.000000 O\n0.729616 -0.000000 -0.000000 O\n0.728854 0.500000 -0.000000 O\n0.248562 0.249294 0.500000 O\n0.248562 0.750706 0.500000 O\n0.751438 0.249294 0.500000 O\n0.751438 0.750706 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\n0.000000 0.259763 0.000000 O\n-0.000000 0.740237 -0.000000 O\n0.500000 0.249959 0.000000 O\n0.500000 0.750041 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"La",
"Mg",
"B",
"O"
],
"chemical_system": "B-La-Mg-O",
"density": 3.672867819086309,
"density_atomic": 0.09488134186061038,
"volume": 337.2633583430029,
"volume_molar": 6.347023178537137,
"formula_full": "La1 Mg14 B1 O16",
"formula_reduced": "LaMg14BO16",
"formula_anonymous": "ABC14D16",
"energy": -200.65631383,
"energy_per_atom": -6.2705098071875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.66431383,
"band_gap": 5.801499999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.719000Z",
"spacegroup": 47
},
{
"id": "mp-766572",
"created_at": "2022-09-04T14:39:14.842553Z",
"structure_string": "Mg6 P4 H32 O32\n1.0\n13.925066 2.341138 0.000000\n-13.925066 2.341138 0.000000\n0.000000 1.981696 9.809410\nMg P H O\n6 4 32 32\ndirect\n0.182985 0.817015 0.750000 Mg\n0.076064 0.923936 0.750000 Mg\n0.627257 0.372743 0.250000 Mg\n0.372743 0.627257 0.750000 Mg\n0.817015 0.182985 0.250000 Mg\n0.923936 0.076064 0.250000 Mg\n0.442244 0.703575 0.062731 P\n0.296425 0.557756 0.437269 P\n0.703575 0.442244 0.562731 P\n0.557756 0.296425 0.937269 P\n0.082921 0.904658 0.125713 H\n0.153614 0.815281 0.129347 H\n0.184719 0.846386 0.370653 H\n0.095342 0.917079 0.374287 H\n0.196016 0.175227 0.349466 H\n0.504400 0.036782 0.207427 H\n0.337112 0.187080 0.450124 H\n0.462078 0.082656 0.436248 H\n0.135604 0.585068 0.375353 H\n0.326694 0.401697 0.376751 H\n0.175227 0.196016 0.849466 H\n0.036782 0.504400 0.707427 H\n0.187080 0.337112 0.950124 H\n0.082656 0.462078 0.936248 H\n0.598303 0.673306 0.123249 H\n0.414932 0.864396 0.124647 H\n0.585068 0.135604 0.875353 H\n0.401697 0.326694 0.876751 H\n0.917344 0.537922 0.063752 H\n0.812920 0.662888 0.049876 H\n0.963218 0.495600 0.292573 H\n0.824773 0.803984 0.150534 H\n0.673306 0.598303 0.623249 H\n0.864396 0.414932 0.624647 H\n0.537922 0.917344 0.563752 H\n0.662888 0.812920 0.549876 H\n0.495600 0.963218 0.792573 H\n0.803984 0.824773 0.650534 H\n0.904658 0.082921 0.625713 H\n0.815281 0.153614 0.629347 H\n0.846386 0.184719 0.870653 H\n0.917079 0.095342 0.874287 H\n0.056393 0.582210 0.651794 O\n0.407785 0.147809 0.092511 O\n0.054626 0.314852 0.351683 O\n0.157283 0.207647 0.352506 O\n0.398845 0.031382 0.346156 O\n0.280330 0.131593 0.356940 O\n0.299660 0.467993 0.090592 O\n0.209814 0.564384 0.090467 O\n0.147809 0.407785 0.592511 O\n0.417790 0.943607 0.848206 O\n0.314852 0.054626 0.851683 O\n0.207647 0.157283 0.852506 O\n0.031382 0.398845 0.846156 O\n0.131593 0.280330 0.856940 O\n0.467993 0.299660 0.590592 O\n0.564384 0.209814 0.590467 O\n0.435616 0.790186 0.409533 O\n0.532007 0.700340 0.409408 O\n0.868407 0.719670 0.143060 O\n0.968618 0.601155 0.153844 O\n0.792353 0.842717 0.147494 O\n0.685148 0.945374 0.148317 O\n0.582210 0.056393 0.151794 O\n0.852191 0.592215 0.407489 O\n0.790186 0.435616 0.909533 O\n0.700340 0.532007 0.909408 O\n0.719670 0.868407 0.643060 O\n0.601155 0.968618 0.653844 O\n0.842717 0.792353 0.647494 O\n0.945374 0.685148 0.648317 O\n0.592215 0.852191 0.907489 O\n0.943607 0.417790 0.348206 O\n",
"nsites": 74,
"nelements": 4,
"elements": [
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-O-P",
"density": 2.113269879428061,
"density_atomic": 0.11570032013682459,
"volume": 639.5833642680441,
"volume_molar": 5.204947361319617,
"formula_full": "Mg6 P4 H32 O32",
"formula_reduced": "Mg3P2(HO)16",
"formula_anonymous": "A2B3C16D16",
"energy": -438.38306014,
"energy_per_atom": -5.9240954072972976,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -416.39906014,
"band_gap": 4.6965,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003406,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.392000Z",
"spacegroup": 15
},
{
"id": "mp-560588",
"created_at": "2022-09-04T14:39:14.886141Z",
"structure_string": "Zn2 S2\n1.0\n1.924139 -3.332706 0.000000\n1.924139 3.332706 0.000000\n0.000000 0.000000 6.317452\nZn S\n2 2\ndirect\n0.333333 0.666667 0.500051 Zn\n0.666667 0.333333 0.000051 Zn\n0.333333 0.666667 0.125949 S\n0.666667 0.333333 0.625949 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.995420460900116,
"density_atomic": 0.04936903055017653,
"volume": 81.02245386274244,
"volume_molar": 12.198215547051015,
"formula_full": "Zn2 S2",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -15.0317524,
"energy_per_atom": -3.7579381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.0257524,
"band_gap": 2.0791000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.866000Z",
"spacegroup": 186
},
{
"id": "mp-1176667",
"created_at": "2022-09-04T14:39:14.938298Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.308930 0.000000 0.000000\n0.321805 6.128703 0.000000\n0.698560 2.412971 15.331796\nLi Mn B O\n4 8 8 24\ndirect\n0.410441 0.142256 0.599256 Li\n0.906182 0.641875 0.849109 Li\n0.909001 0.638554 0.349679 Li\n0.096544 0.367453 0.148183 Li\n0.093521 0.072498 0.840339 Mn\n0.410451 0.433595 0.908991 Mn\n0.409900 0.433129 0.410001 Mn\n0.910807 0.936615 0.659527 Mn\n0.088438 0.071453 0.339853 Mn\n0.591455 0.575536 0.590242 Mn\n0.585463 0.572855 0.086364 Mn\n0.907860 0.936355 0.157457 Mn\n0.580161 0.235612 0.753008 B\n0.423565 0.758732 0.748034 B\n0.926243 0.275804 0.996401 B\n0.923626 0.256812 0.498215 B\n0.077645 0.735105 0.503077 B\n0.073056 0.728263 0.001726 B\n0.576666 0.253974 0.251747 B\n0.421678 0.748520 0.248109 B\n0.322234 0.646477 0.990109 O\n0.472254 0.199821 0.838742 O\n0.940702 0.837419 0.935554 O\n0.046614 0.344656 0.914174 O\n0.165258 0.802120 0.759277 O\n0.825828 0.142933 0.742269 O\n0.068496 0.144568 0.563483 O\n0.567539 0.643789 0.812559 O\n0.043081 0.341568 0.417559 O\n0.542585 0.846908 0.667633 O\n0.665848 0.300067 0.509153 O\n0.564512 0.644439 0.316520 O\n0.447231 0.335485 0.684702 O\n0.322153 0.640126 0.492868 O\n0.466256 0.200739 0.336620 O\n0.967511 0.703491 0.588440 O\n0.430991 0.356890 0.186413 O\n0.944981 0.834278 0.434405 O\n0.164756 0.801941 0.259651 O\n0.831704 0.188020 0.236955 O\n0.963746 0.671585 0.087019 O\n0.058227 0.165766 0.064217 O\n0.548264 0.809768 0.167496 O\n0.674316 0.344902 0.004974 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.121503598460332,
"density_atomic": 0.08820314477640717,
"volume": 498.84842668069183,
"volume_molar": 6.827580553126513,
"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -359.81765864,
"energy_per_atom": -8.17767406,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.98565864,
"band_gap": 0.1311,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.098000Z",
"spacegroup": 1
},
{
"id": "mp-1035599",
"created_at": "2022-09-04T14:39:14.954544Z",
"structure_string": "Mg14 Fe1 Si1 O16\n1.0\n8.597953 0.000000 0.000000\n0.000000 8.553386 0.000000\n0.000000 0.000000 4.270169\nMg Fe Si O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.245631 0.500000 Mg\n0.000000 0.754369 0.500000 Mg\n0.500000 0.248928 0.500000 Mg\n0.500000 0.751072 0.500000 Mg\n0.250349 0.000000 0.500000 Mg\n0.252564 0.500000 0.500000 Mg\n0.749651 0.000000 0.500000 Mg\n0.747436 0.500000 0.500000 Mg\n0.250798 0.246686 0.000000 Mg\n0.250798 0.753314 0.000000 Mg\n0.749202 0.246686 0.000000 Mg\n0.749202 0.753314 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Si\n0.260611 0.000000 0.000000 O\n0.252300 0.500000 0.000000 O\n0.739389 0.000000 0.000000 O\n0.747700 0.500000 0.000000 O\n0.248471 0.250492 0.500000 O\n0.248471 0.749508 0.500000 O\n0.751529 0.250492 0.500000 O\n0.751529 0.749508 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.273238 0.000000 O\n0.000000 0.726762 0.000000 O\n0.500000 0.252051 0.000000 O\n0.500000 0.747949 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Mg-O-Si",
"density": 3.5966792820122677,
"density_atomic": 0.10189943517251404,
"volume": 314.03510672875206,
"volume_molar": 5.909886300944275,
"formula_full": "Mg14 Fe1 Si1 O16",
"formula_reduced": "Mg14FeSiO16",
"formula_anonymous": "ABC14D16",
"energy": -204.25224201,
"energy_per_atom": -6.3828825628125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.00424201,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.333335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.286000Z",
"spacegroup": 47
},
{
"id": "mp-1178425",
"created_at": "2022-09-04T14:39:27.344584Z",
"structure_string": "Co3 F9\n1.0\n2.531181 4.306408 0.000000\n-2.531181 4.306408 0.000000\n0.000000 0.100409 7.010611\nCo F\n3 9\ndirect\n0.338401 0.331448 0.338517 Co\n0.004683 0.995317 0.000000 Co\n0.668552 0.661599 0.661483 Co\n0.925478 0.727053 0.826434 F\n0.006830 0.377608 0.501222 F\n0.315712 0.940820 0.825463 F\n0.725727 0.325777 0.825198 F\n0.272947 0.074522 0.173566 F\n0.385780 0.614220 0.500000 F\n0.622392 0.993170 0.498778 F\n0.059180 0.684288 0.174537 F\n0.674223 0.274273 0.174802 F\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Co",
"F"
],
"chemical_system": "Co-F",
"density": 3.7786439385807795,
"density_atomic": 0.07851579003932252,
"volume": 152.83549963631677,
"volume_molar": 7.669974099456903,
"formula_full": "Co3 F9",
"formula_reduced": "CoF3",
"formula_anonymous": "AB3",
"energy": -63.42442857,
"energy_per_atom": -5.285369047500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.35242857,
"band_gap": 1.5746,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0001511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.889000Z",
"spacegroup": 5
}
]
}