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=updated_at&page=10120",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=10118",
"results": [
{
"id": "mp-1097610",
"created_at": "2022-09-04T14:46:42.243964Z",
"structure_string": "Hf1 Cu2 Au1\n1.0\n-4.612439 4.974649 6.278125\n4.612439 -4.974649 6.278125\n4.612439 4.974649 -6.278125\nHf Cu Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.747444 0.000000 0.747444 Cu\n0.252556 0.000000 0.252556 Cu\n0.500000 0.000000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Cu",
"Au"
],
"chemical_system": "Au-Cu-Hf",
"density": 1.4482519083839,
"density_atomic": 0.006941877772009305,
"volume": 576.2129687919025,
"volume_molar": 86.75089014505812,
"formula_full": "Hf1 Cu2 Au1",
"formula_reduced": "HfCu2Au",
"formula_anonymous": "ABC2",
"energy": -12.25399044,
"energy_per_atom": -3.06349761,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.25399044,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.000018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.070000Z",
"spacegroup": 71
},
{
"id": "mp-555303",
"created_at": "2022-09-04T14:46:54.824874Z",
"structure_string": "Li2 Er2 P8 O24\n1.0\n3.597086 8.265749 0.000000\n-3.597086 8.265749 0.000000\n0.000000 5.655003 7.912463\nLi Er P O\n2 2 8 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.235293 0.764707 0.250000 Er\n0.764707 0.235293 0.750000 Er\n0.317389 0.413468 0.656330 P\n0.009316 0.692010 0.091399 P\n0.307990 0.990684 0.408601 P\n0.586532 0.682611 0.843670 P\n0.692010 0.009316 0.591399 P\n0.682611 0.586532 0.343670 P\n0.413468 0.317389 0.156330 P\n0.990684 0.307990 0.908601 P\n0.761240 0.007284 0.705342 O\n0.152215 0.008193 0.579706 O\n0.008193 0.152215 0.079706 O\n0.605784 0.185896 0.037331 O\n0.347532 0.170688 0.331148 O\n0.218070 0.460920 0.078152 O\n0.581659 0.555485 0.794004 O\n0.991807 0.847785 0.920294 O\n0.394216 0.814104 0.962669 O\n0.238760 0.992716 0.294658 O\n0.652468 0.829312 0.668852 O\n0.814104 0.394216 0.462669 O\n0.418341 0.444515 0.205996 O\n0.185896 0.605784 0.537331 O\n0.992716 0.238760 0.794658 O\n0.781930 0.539080 0.921848 O\n0.555485 0.581659 0.294004 O\n0.170688 0.347532 0.831148 O\n0.444515 0.418341 0.705996 O\n0.847785 0.991807 0.420294 O\n0.539080 0.781930 0.421848 O\n0.460920 0.218070 0.578152 O\n0.829312 0.652468 0.168852 O\n0.007284 0.761240 0.205342 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Er",
"P",
"O"
],
"chemical_system": "Er-Li-O-P",
"density": 3.459220969534468,
"density_atomic": 0.07651168712557578,
"volume": 470.516353154186,
"volume_molar": 7.870876968267717,
"formula_full": "Li2 Er2 P8 O24",
"formula_reduced": "LiEr(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -277.82610383,
"energy_per_atom": -7.717391773055557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.33810383,
"band_gap": 5.749499999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013882,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.073000Z",
"spacegroup": 15
},
{
"id": "mp-16327",
"created_at": "2022-09-04T14:46:56.614619Z",
"structure_string": "Dy1 Sb1 Pt1\n1.0\n0.000000 3.307653 3.307653\n3.307653 0.000000 3.307653\n3.307653 3.307653 0.000000\nDy Sb Pt\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Pt\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Dy",
"Sb",
"Pt"
],
"chemical_system": "Dy-Pt-Sb",
"density": 10.99781907444004,
"density_atomic": 0.0414506583219016,
"volume": 72.37520757094629,
"volume_molar": 14.528456250881876,
"formula_full": "Dy1 Sb1 Pt1",
"formula_reduced": "DySbPt",
"formula_anonymous": "ABC",
"energy": -18.6530892,
"energy_per_atom": -6.2176964,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.4610892,
"band_gap": 0.0492999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014774,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.073000Z",
"spacegroup": 216
},
{
"id": "mp-759920",
"created_at": "2022-09-04T14:47:01.480465Z",
"structure_string": "Ti15 O24\n1.0\n5.523659 0.000000 0.000000\n0.833006 9.036315 0.000000\n0.825168 3.323040 8.412685\nTi O\n15 24\ndirect\n0.323355 0.071167 0.068825 Ti\n0.800172 0.593017 0.069738 Ti\n0.696189 0.174291 0.174107 Ti\n0.190151 0.672819 0.173307 Ti\n0.694753 0.421325 0.422306 Ti\n0.804425 0.067285 0.592194 Ti\n0.809549 0.826381 0.319977 Ti\n0.306696 0.324884 0.326581 Ti\n0.192112 0.173941 0.672830 Ti\n0.802459 0.321810 0.831856 Ti\n0.694375 0.673421 0.674328 Ti\n0.192979 0.924894 0.423308 Ti\n0.308193 0.577429 0.577490 Ti\n0.316736 0.836702 0.830171 Ti\n0.192176 0.423924 0.925800 Ti\n0.843000 0.377723 0.032511 O\n0.002593 0.032095 0.216872 O\n0.342579 0.279503 0.127047 O\n0.839286 0.766399 0.141237 O\n0.001096 0.466224 0.280239 O\n0.325415 0.872844 0.033542 O\n0.656779 0.215275 0.378869 O\n0.500961 0.528845 0.219452 O\n0.841271 0.280951 0.627572 O\n0.501050 0.967657 0.280787 O\n0.657584 0.624244 0.469591 O\n0.149212 0.127581 0.466876 O\n0.846339 0.874224 0.530379 O\n0.344729 0.376278 0.529464 O\n0.000847 0.532148 0.720200 O\n0.491296 0.035339 0.708314 O\n0.157595 0.720022 0.374860 O\n0.349979 0.782545 0.625623 O\n0.498567 0.468366 0.780069 O\n0.026155 0.966814 0.767106 O\n0.643160 0.140653 0.969365 O\n0.650633 0.708050 0.872106 O\n0.154166 0.220939 0.874744 O\n0.159477 0.629013 0.967380 O\n",
"nsites": 39,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.357868671012422,
"density_atomic": 0.09287776536573977,
"volume": 419.9067435184665,
"volume_molar": 6.4839423475421105,
"formula_full": "Ti15 O24",
"formula_reduced": "Ti5O8",
"formula_anonymous": "A5B8",
"energy": -367.3936998,
"energy_per_atom": -9.420351276923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.90569980000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.193907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.076000Z",
"spacegroup": 1
},
{
"id": "mp-532704",
"created_at": "2022-09-04T14:46:58.108902Z",
"structure_string": "K16 Y8 Hf8 P24 O96\n1.0\n10.470778 0.000000 0.000000\n-0.000355 10.476526 0.000000\n-0.002405 -0.025639 20.977986\nK Y Hf P O\n16 8 8 24 96\ndirect\n0.079661 0.564999 0.712753 K\n0.072060 0.573956 0.214523 K\n0.194534 0.197258 0.851791 K\n0.199221 0.201990 0.350950 K\n0.289678 0.807035 0.098418 K\n0.310750 0.799477 0.596890 K\n0.427886 0.419785 0.965287 K\n0.429521 0.430662 0.472528 K\n0.567373 0.938549 0.784036 K\n0.566670 0.918484 0.284287 K\n0.691953 0.300127 0.652702 K\n0.705729 0.300570 0.146509 K\n0.795533 0.694623 0.399320 K\n0.804900 0.705248 0.906303 K\n0.930744 0.070451 0.539850 K\n0.939557 0.066747 0.034737 K\n0.080093 0.412981 0.542860 Y\n0.084839 0.418978 0.041831 Y\n0.146737 0.848490 0.923444 Y\n0.350028 0.149896 0.674981 Y\n0.417302 0.580637 0.292358 Y\n0.581663 0.081856 0.958167 Y\n0.650009 0.651717 0.574091 Y\n0.914164 0.917605 0.210118 Y\n0.145817 0.859419 0.426958 Hf\n0.356830 0.144458 0.179721 Hf\n0.413906 0.586677 0.793205 Hf\n0.588331 0.084161 0.458715 Hf\n0.645763 0.641940 0.071872 Hf\n0.856879 0.354131 0.322753 Hf\n0.852024 0.357769 0.821903 Hf\n0.916904 0.911297 0.706022 Hf\n0.028592 0.228451 0.690403 P\n0.044217 0.238955 0.191112 P\n0.125366 0.529503 0.877345 P\n0.118035 0.545392 0.383878 P\n0.231200 0.871478 0.764675 P\n0.236724 0.877044 0.269575 P\n0.273449 0.124087 0.514102 P\n0.262789 0.120685 0.024026 P\n0.382141 0.456734 0.131905 P\n0.373936 0.469811 0.635546 P\n0.461611 0.756687 0.938913 P\n0.462505 0.774636 0.436427 P\n0.534109 0.277010 0.814348 P\n0.544098 0.257675 0.314174 P\n0.631446 0.971483 0.616706 P\n0.617833 0.954755 0.117695 P\n0.729913 0.626530 0.734957 P\n0.740381 0.616251 0.228675 P\n0.768509 0.374882 0.980797 P\n0.761920 0.371380 0.477848 P\n0.873231 0.039318 0.371129 P\n0.871817 0.039720 0.860850 P\n0.967356 0.742020 0.560791 P\n0.956928 0.737264 0.062828 P\n0.992794 0.084672 0.683605 O\n0.989234 0.106854 0.175409 O\n0.025661 0.437876 0.845607 O\n0.003043 0.470142 0.354686 O\n0.011272 0.291466 0.624867 O\n0.024211 0.332115 0.135761 O\n0.061396 0.807048 0.512736 O\n0.022978 0.787983 0.002615 O\n0.073050 0.666732 0.875938 O\n0.077571 0.689391 0.387759 O\n0.090721 0.844474 0.742868 O\n0.103347 0.845903 0.244145 O\n0.156009 0.483606 0.944979 O\n0.149549 0.494788 0.450463 O\n0.165997 0.238333 0.716146 O\n0.188586 0.231974 0.210072 O\n0.206161 0.003310 0.989995 O\n0.207935 0.027264 0.468058 O\n0.204607 0.252530 0.506484 O\n0.174301 0.234689 0.010698 O\n0.233251 0.928028 0.832466 O\n0.228621 0.915824 0.341406 O\n0.238136 0.482535 0.607768 O\n0.271018 0.472715 0.085169 O\n0.247568 0.518509 0.835294 O\n0.231785 0.528380 0.338457 O\n0.268544 0.071825 0.582473 O\n0.264291 0.090958 0.097234 O\n0.305910 0.742308 0.763887 O\n0.327960 0.764698 0.259071 O\n0.298840 0.960144 0.717227 O\n0.294452 0.993396 0.233380 O\n0.324786 0.755248 0.965548 O\n0.317547 0.778101 0.454095 O\n0.367811 0.509371 0.707339 O\n0.348358 0.511061 0.197574 O\n0.398584 0.149170 0.000562 O\n0.414889 0.142640 0.492912 O\n0.423265 0.331482 0.630019 O\n0.422719 0.313500 0.137980 O\n0.455462 0.209899 0.762583 O\n0.467202 0.196675 0.258352 O\n0.467524 0.672821 0.877584 O\n0.485162 0.701925 0.373986 O\n0.497069 0.530069 0.102107 O\n0.463367 0.561100 0.599589 O\n0.507668 0.891688 0.922518 O\n0.511939 0.913772 0.428361 O\n0.492170 0.418337 0.823095 O\n0.486794 0.387911 0.331801 O\n0.542958 0.065523 0.651311 O\n0.502617 0.030704 0.146120 O\n0.512496 0.206483 0.877421 O\n0.534168 0.164146 0.371296 O\n0.553513 0.693042 0.988043 O\n0.535690 0.708026 0.489862 O\n0.578177 0.834890 0.618617 O\n0.575161 0.811708 0.111493 O\n0.593155 0.655729 0.760211 O\n0.606990 0.645598 0.254690 O\n0.655439 0.008958 0.052399 O\n0.651777 0.015698 0.546218 O\n0.677977 0.278885 0.794254 O\n0.686257 0.267559 0.292850 O\n0.702461 0.480421 0.516702 O\n0.712918 0.488683 0.019755 O\n0.677254 0.262052 0.989456 O\n0.670143 0.254980 0.483963 O\n0.726383 0.569500 0.667476 O\n0.733518 0.581186 0.156474 O\n0.744166 0.018133 0.895149 O\n0.759899 0.027389 0.418277 O\n0.763774 0.976630 0.651182 O\n0.727348 0.968519 0.165810 O\n0.777454 0.417520 0.909387 O\n0.766634 0.411709 0.406122 O\n0.808983 0.752595 0.735457 O\n0.832189 0.728129 0.239859 O\n0.798134 0.532025 0.781165 O\n0.797635 0.498675 0.264404 O\n0.830307 0.748649 0.534358 O\n0.810975 0.732066 0.046902 O\n0.836341 0.984089 0.306156 O\n0.857912 0.988836 0.791298 O\n0.901175 0.339523 0.005924 O\n0.895132 0.334987 0.502153 O\n0.915543 0.181433 0.366274 O\n0.907023 0.184554 0.859174 O\n0.933469 0.296688 0.736872 O\n0.973188 0.294263 0.250476 O\n0.978907 0.821294 0.623609 O\n0.980599 0.831590 0.117812 O\n0.979014 0.969217 0.895914 O\n0.983942 0.960461 0.401091 O\n0.006908 0.604130 0.574965 O\n0.008021 0.604160 0.080283 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"K",
"Y",
"Hf",
"P",
"O"
],
"chemical_system": "Hf-K-O-P-Y",
"density": 3.6397255656183862,
"density_atomic": 0.06605163156286233,
"volume": 2301.230059023437,
"volume_molar": 9.117323247751479,
"formula_full": "K16 Y8 Hf8 P24 O96",
"formula_reduced": "K2YHf(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1241.8260885300003,
"energy_per_atom": -8.169908477171054,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1175.87408853,
"band_gap": 4.7808,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005521,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.077000Z",
"spacegroup": 1
},
{
"id": "mp-973653",
"created_at": "2022-09-04T14:47:00.995299Z",
"structure_string": "Lu2 Zn1 Ag1\n1.0\n0.000000 3.534285 3.534285\n3.534285 0.000000 3.534285\n3.534285 3.534285 0.000000\nLu Zn Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"Zn",
"Ag"
],
"chemical_system": "Ag-Lu-Zn",
"density": 9.83991691300443,
"density_atomic": 0.04530282588545156,
"volume": 88.29471278710122,
"volume_molar": 13.293079719192388,
"formula_full": "Lu2 Zn1 Ag1",
"formula_reduced": "Lu2ZnAg",
"formula_anonymous": "ABC2",
"energy": -14.53450623,
"energy_per_atom": -3.6336265575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.53450623,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.080000Z",
"spacegroup": 225
},
{
"id": "mp-1200759",
"created_at": "2022-09-04T14:46:59.016551Z",
"structure_string": "Ba12 Ge4 S20\n1.0\n8.742500 0.000000 0.000000\n0.000000 9.668421 0.000000\n0.000000 0.000000 12.210125\nBa Ge S\n12 4 20\ndirect\n0.922642 0.518861 0.318441 Ba\n0.577358 0.981139 0.818441 Ba\n0.077358 0.018861 0.681559 Ba\n0.422642 0.481139 0.181559 Ba\n0.077358 0.481139 0.681559 Ba\n0.422642 0.018861 0.181559 Ba\n0.922642 0.981139 0.318441 Ba\n0.577358 0.518861 0.818441 Ba\n0.388037 0.750000 0.479797 Ba\n0.111963 0.750000 0.979797 Ba\n0.611963 0.250000 0.520203 Ba\n0.888037 0.250000 0.020203 Ba\n0.693617 0.750000 0.099721 Ge\n0.806383 0.750000 0.599721 Ge\n0.306383 0.250000 0.900279 Ge\n0.193617 0.250000 0.400279 Ge\n0.820173 0.559559 0.056803 S\n0.679827 0.940441 0.556803 S\n0.179827 0.059559 0.943197 S\n0.320173 0.440441 0.443197 S\n0.179827 0.440441 0.943197 S\n0.320173 0.059559 0.443197 S\n0.820173 0.940441 0.056803 S\n0.679827 0.559559 0.556803 S\n0.480178 0.750000 0.002172 S\n0.019822 0.750000 0.502172 S\n0.519822 0.250000 0.997828 S\n0.980178 0.250000 0.497828 S\n0.650005 0.750000 0.279990 S\n0.849995 0.750000 0.779990 S\n0.349995 0.250000 0.720010 S\n0.150005 0.250000 0.220010 S\n0.181011 0.750000 0.233478 S\n0.318989 0.750000 0.733478 S\n0.818989 0.250000 0.766522 S\n0.681011 0.250000 0.266522 S\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"S"
],
"chemical_system": "Ba-Ge-S",
"density": 4.150698025031976,
"density_atomic": 0.034881182286379334,
"volume": 1032.075108705749,
"volume_molar": 17.264726609773113,
"formula_full": "Ba12 Ge4 S20",
"formula_reduced": "Ba3GeS5",
"formula_anonymous": "AB3C5",
"energy": -191.29973572,
"energy_per_atom": -5.313881547777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.23973572,
"band_gap": 2.0632,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053307,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.083000Z",
"spacegroup": 62
},
{
"id": "mp-505600",
"created_at": "2022-09-04T14:46:59.529356Z",
"structure_string": "Ta12 Si4 Ni8\n1.0\n0.000000 5.594824 5.594824\n5.594824 0.000000 5.594824\n5.594824 5.594824 0.000000\nTa Si Ni\n12 4 8\ndirect\n0.701974 0.298026 0.701974 Ta\n0.951974 0.548026 0.548026 Ta\n0.548026 0.951974 0.951974 Ta\n0.951974 0.548026 0.951974 Ta\n0.548026 0.548026 0.951974 Ta\n0.951974 0.951974 0.548026 Ta\n0.701974 0.701974 0.298026 Ta\n0.298026 0.701974 0.701974 Ta\n0.701974 0.298026 0.298026 Ta\n0.298026 0.298026 0.701974 Ta\n0.548026 0.951974 0.548026 Ta\n0.298026 0.701974 0.298026 Ta\n0.125000 0.125000 0.125000 Si\n0.625000 0.125000 0.125000 Si\n0.125000 0.625000 0.125000 Si\n0.125000 0.125000 0.625000 Si\n0.332639 0.332639 0.332639 Ni\n0.247918 0.917361 0.917361 Ni\n0.917361 0.247918 0.917361 Ni\n0.917361 0.917361 0.247918 Ni\n0.332639 0.002082 0.332639 Ni\n0.332639 0.332639 0.002082 Ni\n0.002082 0.332639 0.332639 Ni\n0.917361 0.917361 0.917361 Ni\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ta",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Ta",
"density": 13.052918686976206,
"density_atomic": 0.06852072641726398,
"volume": 350.2589837394534,
"volume_molar": 8.788787093889749,
"formula_full": "Ta12 Si4 Ni8",
"formula_reduced": "Ta3SiNi2",
"formula_anonymous": "AB2C3",
"energy": -220.00063376,
"energy_per_atom": -9.166693073333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.00063376,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001868,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.084000Z",
"spacegroup": 227
},
{
"id": "mp-1111973",
"created_at": "2022-09-04T14:46:54.140945Z",
"structure_string": "K2 Al1 Ag1 Cl6\n1.0\n0.000000 5.072534 5.072534\n5.072534 0.000000 5.072534\n5.072534 5.072534 0.000000\nK Al Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ag\n0.768551 0.231449 0.231449 Cl\n0.231449 0.231449 0.768551 Cl\n0.231449 0.768551 0.768551 Cl\n0.231449 0.768551 0.231449 Cl\n0.768551 0.231449 0.768551 Cl\n0.768551 0.768551 0.231449 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Al",
"Ag",
"Cl"
],
"chemical_system": "Ag-Al-Cl-K",
"density": 2.708404236726697,
"density_atomic": 0.038308496216045124,
"volume": 261.038698663708,
"volume_molar": 15.720117871600731,
"formula_full": "K2 Al1 Ag1 Cl6",
"formula_reduced": "K2AlAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -38.26661771,
"energy_per_atom": -3.826661771,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.58261771,
"band_gap": 2.4737,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.084000Z",
"spacegroup": 225
},
{
"id": "mp-1030663",
"created_at": "2022-09-04T14:46:41.892543Z",
"structure_string": "Cs16 Nb16 N32\n1.0\n6.270715 0.000000 0.000000\n0.000000 12.623951 0.000000\n0.000000 0.000000 17.712992\nCs Nb N\n16 16 32\ndirect\n0.248062 0.999385 0.437116 Cs\n0.748062 0.500615 0.562884 Cs\n0.751938 0.499385 0.062884 Cs\n0.251938 0.000615 0.937116 Cs\n0.751938 0.000615 0.562884 Cs\n0.251938 0.499385 0.437116 Cs\n0.248062 0.500615 0.937116 Cs\n0.748062 0.999385 0.062884 Cs\n0.289765 0.251842 0.312368 Cs\n0.789765 0.248158 0.687632 Cs\n0.710235 0.751842 0.187632 Cs\n0.210235 0.748158 0.812368 Cs\n0.710235 0.748158 0.687632 Cs\n0.210235 0.751842 0.312368 Cs\n0.289765 0.248158 0.812368 Cs\n0.789765 0.251842 0.187632 Cs\n0.746802 0.003413 0.312485 Nb\n0.246802 0.496587 0.687515 Nb\n0.253198 0.503413 0.187515 Nb\n0.753198 0.996587 0.812485 Nb\n0.253198 0.996587 0.687515 Nb\n0.753198 0.503413 0.312485 Nb\n0.746802 0.496587 0.812485 Nb\n0.246802 0.003413 0.187515 Nb\n0.777196 0.255817 0.438072 Nb\n0.277196 0.244183 0.561928 Nb\n0.222804 0.755817 0.061928 Nb\n0.722804 0.744183 0.938072 Nb\n0.222804 0.744183 0.561928 Nb\n0.722804 0.755817 0.438072 Nb\n0.777196 0.244183 0.938072 Nb\n0.277196 0.255817 0.061928 Nb\n0.061401 0.265959 0.483172 N\n0.561401 0.234041 0.516828 N\n0.938599 0.765959 0.016828 N\n0.438599 0.734041 0.983172 N\n0.938599 0.734041 0.516828 N\n0.438599 0.765959 0.483172 N\n0.061401 0.234041 0.983172 N\n0.561401 0.265959 0.016828 N\n0.714028 0.387802 0.384853 N\n0.214028 0.112198 0.615147 N\n0.285972 0.887802 0.115147 N\n0.785972 0.612198 0.884853 N\n0.285972 0.612198 0.615147 N\n0.785972 0.887802 0.384853 N\n0.714028 0.112198 0.884853 N\n0.214028 0.387802 0.115147 N\n0.771451 0.138776 0.365544 N\n0.271451 0.361224 0.634456 N\n0.228549 0.638776 0.134456 N\n0.728549 0.861224 0.865544 N\n0.228549 0.861224 0.634456 N\n0.728549 0.638776 0.365544 N\n0.771451 0.361224 0.865544 N\n0.271451 0.138776 0.134456 N\n0.536033 0.493565 0.233455 N\n0.036033 0.006435 0.766545 N\n0.463967 0.993565 0.266545 N\n0.963967 0.506435 0.733455 N\n0.463967 0.506435 0.766545 N\n0.963967 0.993565 0.233455 N\n0.536033 0.006435 0.733455 N\n0.036033 0.493565 0.266545 N\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Cs",
"Nb",
"N"
],
"chemical_system": "Cs-N-Nb",
"density": 4.809496159853442,
"density_atomic": 0.04564315793590895,
"volume": 1402.181682736924,
"volume_molar": 13.193961663336589,
"formula_full": "Cs16 Nb16 N32",
"formula_reduced": "CsNbN2",
"formula_anonymous": "ABC2",
"energy": -501.7789867,
"energy_per_atom": -7.8402966671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -490.2269867,
"band_gap": 2.387,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.093000Z",
"spacegroup": 61
},
{
"id": "mp-1114172",
"created_at": "2022-09-04T14:46:58.455503Z",
"structure_string": "K1 Rb2 Tl1 I6\n1.0\n0.000000 6.377812 6.377812\n6.377812 0.000000 6.377812\n6.377812 6.377812 0.000000\nK Rb Tl I\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.763797 0.236203 0.236203 I\n0.236203 0.236203 0.763797 I\n0.236203 0.763797 0.763797 I\n0.236203 0.763797 0.236203 I\n0.763797 0.236203 0.763797 I\n0.763797 0.763797 0.236203 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Tl",
"I"
],
"chemical_system": "I-K-Rb-Tl",
"density": 3.7631686031787486,
"density_atomic": 0.019273245986986116,
"volume": 518.8539598753788,
"volume_molar": 31.246115802529232,
"formula_full": "K1 Rb2 Tl1 I6",
"formula_reduced": "KRb2TlI6",
"formula_anonymous": "ABC2D6",
"energy": -26.12297217,
"energy_per_atom": -2.612297217,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.84897217,
"band_gap": 0.4749,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.096000Z",
"spacegroup": 225
},
{
"id": "mp-1196347",
"created_at": "2022-09-04T14:46:57.181139Z",
"structure_string": "Nd6 Ge26 Ru8\n1.0\n9.157584 0.000000 0.000000\n0.000000 9.157584 0.000000\n0.000000 0.000000 9.157584\nNd Ge Ru\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Nd\n0.500000 0.250000 0.000000 Nd\n0.750000 0.000000 0.500000 Nd\n0.000000 0.500000 0.250000 Nd\n0.500000 0.750000 0.000000 Nd\n0.250000 0.000000 0.500000 Nd\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.794881 0.354327 0.500000 Ge\n0.645673 0.500000 0.794881 Ge\n0.500000 0.205119 0.645673 Ge\n0.205119 0.645673 0.500000 Ge\n0.354327 0.500000 0.205119 Ge\n0.500000 0.794881 0.354327 Ge\n0.794881 0.645673 0.500000 Ge\n0.645673 0.500000 0.205119 Ge\n0.205119 0.354327 0.500000 Ge\n0.354327 0.500000 0.794881 Ge\n0.500000 0.794881 0.645673 Ge\n0.500000 0.205119 0.354327 Ge\n0.294881 0.000000 0.854327 Ge\n0.145673 0.294881 0.000000 Ge\n0.000000 0.145673 0.705119 Ge\n0.705119 0.000000 0.145673 Ge\n0.854327 0.705119 0.000000 Ge\n0.000000 0.854327 0.294881 Ge\n0.294881 0.000000 0.145673 Ge\n0.145673 0.705119 0.000000 Ge\n0.705119 0.000000 0.854327 Ge\n0.854327 0.294881 0.000000 Ge\n0.000000 0.145673 0.294881 Ge\n0.000000 0.854327 0.705119 Ge\n0.750000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.750000 0.750000 0.250000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nd",
"Ge",
"Ru"
],
"chemical_system": "Ge-Nd-Ru",
"density": 7.703352421979999,
"density_atomic": 0.05208555045520258,
"volume": 767.9673085993966,
"volume_molar": 11.562018078659811,
"formula_full": "Nd6 Ge26 Ru8",
"formula_reduced": "Nd3Ge13Ru4",
"formula_anonymous": "A3B4C13",
"energy": -240.54207324,
"energy_per_atom": -6.013551831,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.54207324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002364,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.096000Z",
"spacegroup": 223
}
]
}