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&page=1720",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=1718",
"results": [
{
"id": "mp-1227892",
"created_at": "2022-09-04T14:47:17.293745Z",
"structure_string": "Ba4 Na4 V4 S16\n1.0\n9.615744 0.000000 0.000000\n0.000000 6.534974 0.000000\n0.000000 4.056020 11.583522\nBa Na V S\n4 4 4 16\ndirect\n0.885003 0.377641 0.344218 Ba\n0.614997 0.377641 0.844218 Ba\n0.114997 0.622359 0.655782 Ba\n0.385003 0.622359 0.155782 Ba\n0.115587 0.230866 0.024944 Na\n0.384413 0.230866 0.524944 Na\n0.884413 0.769134 0.975056 Na\n0.615587 0.769134 0.475056 Na\n0.619049 0.120190 0.184716 V\n0.880951 0.120190 0.684716 V\n0.380951 0.879810 0.815284 V\n0.119049 0.879810 0.315284 V\n0.790229 0.318528 0.091971 S\n0.709771 0.318528 0.591971 S\n0.209771 0.681472 0.908029 S\n0.290229 0.681472 0.408029 S\n0.936763 0.823075 0.422235 S\n0.563237 0.823075 0.922235 S\n0.063237 0.176925 0.577765 S\n0.436763 0.176925 0.077765 S\n0.569736 0.211549 0.335371 S\n0.930264 0.211549 0.835371 S\n0.430264 0.788451 0.664629 S\n0.069736 0.788451 0.164629 S\n0.170546 0.218047 0.266941 S\n0.329454 0.218047 0.766941 S\n0.829454 0.781953 0.733059 S\n0.670546 0.781953 0.233059 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ba",
"Na",
"V",
"S"
],
"chemical_system": "Ba-Na-S-V",
"density": 3.098167206492576,
"density_atomic": 0.03846720632462504,
"volume": 727.8927344946184,
"volume_molar": 15.65525894752821,
"formula_full": "Ba4 Na4 V4 S16",
"formula_reduced": "BaNaVS4",
"formula_anonymous": "ABCD4",
"energy": -160.03607338,
"energy_per_atom": -5.715574049285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.98807338,
"band_gap": 1.5001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.134000Z",
"spacegroup": 14
},
{
"id": "mp-623135",
"created_at": "2022-09-04T14:47:17.298473Z",
"structure_string": "Bi6 Te4 Cl20\n1.0\n7.272240 0.000000 0.000000\n-3.224549 10.628910 0.000000\n-0.378458 -5.177690 14.628432\nBi Te Cl\n6 4 20\ndirect\n0.402071 0.989572 0.823018 Bi\n0.619756 0.696484 0.974407 Bi\n0.380244 0.303516 0.025593 Bi\n0.597929 0.010428 0.176982 Bi\n0.905174 0.470173 0.257607 Bi\n0.094826 0.529827 0.742393 Bi\n0.049468 0.843033 0.509961 Te\n0.950532 0.156967 0.490039 Te\n0.237779 0.111228 0.579852 Te\n0.762221 0.888772 0.420148 Te\n0.920696 0.632702 0.907352 Cl\n0.262004 0.436150 0.601895 Cl\n0.737996 0.563850 0.398105 Cl\n0.343975 0.774270 0.095335 Cl\n0.844402 0.895767 0.193869 Cl\n0.341237 0.459198 0.900900 Cl\n0.504412 0.719223 0.817524 Cl\n0.916188 0.262419 0.294775 Cl\n0.231120 0.611891 0.346322 Cl\n0.495588 0.280777 0.182476 Cl\n0.656025 0.225730 0.904665 Cl\n0.658763 0.540802 0.099100 Cl\n0.768880 0.388109 0.653678 Cl\n0.083812 0.737581 0.705225 Cl\n0.263695 0.025504 0.991596 Cl\n0.492617 0.005951 0.340069 Cl\n0.155598 0.104233 0.806131 Cl\n0.736305 0.974496 0.008404 Cl\n0.507383 0.994049 0.659931 Cl\n0.079304 0.367298 0.092648 Cl\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Bi",
"Te",
"Cl"
],
"chemical_system": "Bi-Cl-Te",
"density": 3.63227423391765,
"density_atomic": 0.026531789601551885,
"volume": 1130.7190525227613,
"volume_molar": 22.69783098101967,
"formula_full": "Bi6 Te4 Cl20",
"formula_reduced": "Bi3(TeCl5)2",
"formula_anonymous": "A2B3C10",
"energy": -109.09753256,
"energy_per_atom": -3.6365844186666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.81753256,
"band_gap": 1.3317,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.19e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.509000Z",
"spacegroup": 2
},
{
"id": "mp-1187796",
"created_at": "2022-09-04T14:47:17.346327Z",
"structure_string": "U4 B16 Mo4\n1.0\n3.677427 0.000000 0.000000\n0.000000 5.934414 0.000000\n0.000000 0.000000 11.526558\nU B Mo\n4 16 4\ndirect\n0.000000 0.128410 0.650331 U\n0.000000 0.871590 0.349669 U\n0.000000 0.628410 0.849669 U\n0.000000 0.371590 0.150331 U\n0.500000 0.476387 0.693358 B\n0.500000 0.523613 0.306642 B\n0.500000 0.976387 0.806642 B\n0.500000 0.023613 0.193358 B\n0.500000 0.292289 0.812181 B\n0.500000 0.707711 0.187819 B\n0.500000 0.792289 0.687819 B\n0.500000 0.207711 0.312181 B\n0.500000 0.367491 0.968063 B\n0.500000 0.632509 0.031937 B\n0.500000 0.867491 0.531937 B\n0.500000 0.132509 0.468063 B\n0.500000 0.385455 0.547162 B\n0.500000 0.614545 0.452838 B\n0.500000 0.885455 0.952838 B\n0.500000 0.114545 0.047162 B\n0.000000 0.137756 0.908222 Mo\n0.000000 0.862244 0.091778 Mo\n0.000000 0.637756 0.591778 Mo\n0.000000 0.362244 0.408222 Mo\n",
"nsites": 24,
"nelements": 3,
"elements": [
"U",
"B",
"Mo"
],
"chemical_system": "B-Mo-U",
"density": 9.960338449342942,
"density_atomic": 0.09540907841130677,
"volume": 251.54838931088344,
"volume_molar": 6.311915868255914,
"formula_full": "U4 B16 Mo4",
"formula_reduced": "UB4Mo",
"formula_anonymous": "ABC4",
"energy": -208.22462360000003,
"energy_per_atom": -8.676025983333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.22462360000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.264585,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.076000Z",
"spacegroup": 55
},
{
"id": "mp-757599",
"created_at": "2022-09-04T14:47:17.352448Z",
"structure_string": "Li6 Mn3 Cu1 P6 O24\n1.0\n8.426361 0.000000 0.000000\n3.918885 7.517505 0.000000\n4.166395 2.605529 7.309181\nLi Mn Cu P O\n6 3 1 6 24\ndirect\n0.022356 0.991133 0.988510 Li\n0.753024 0.149808 0.358413 Li\n0.483662 0.515392 0.486306 Li\n0.228472 0.843433 0.660604 Li\n0.660542 0.211980 0.854403 Li\n0.836307 0.676765 0.204515 Li\n0.142099 0.145452 0.136559 Mn\n0.359073 0.358839 0.355480 Mn\n0.648370 0.642845 0.649240 Mn\n0.855496 0.852943 0.839420 Cu\n0.058040 0.749135 0.449268 P\n0.447613 0.051085 0.745006 P\n0.750089 0.453250 0.050322 P\n0.253470 0.541370 0.967502 P\n0.537218 0.967537 0.249770 P\n0.952463 0.249855 0.539556 P\n0.127888 0.298895 0.491574 O\n0.311646 0.503377 0.125107 O\n0.054673 0.918137 0.266044 O\n0.516945 0.120643 0.312552 O\n0.246612 0.585647 0.423788 O\n0.051976 0.796743 0.599467 O\n0.254154 0.071541 0.891408 O\n0.453499 0.236390 0.570176 O\n0.591337 0.429823 0.244025 O\n0.197569 0.380430 0.994393 O\n0.091888 0.732904 0.951083 O\n0.365377 0.012301 0.202839 O\n0.604671 0.032490 0.802139 O\n0.905639 0.256910 0.081426 O\n0.804501 0.617384 0.023751 O\n0.412320 0.566244 0.775376 O\n0.560137 0.768832 0.399559 O\n0.723646 0.962303 0.085929 O\n0.952543 0.210240 0.388545 O\n0.761116 0.408962 0.582118 O\n0.492127 0.884530 0.688270 O\n0.949659 0.079519 0.724583 O\n0.696016 0.478627 0.897952 O\n0.885768 0.695310 0.494023 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-Mn-O-P",
"density": 3.0120363280846,
"density_atomic": 0.08639278770605126,
"volume": 463.001612311652,
"volume_molar": 6.970652203619295,
"formula_full": "Li6 Mn3 Cu1 P6 O24",
"formula_reduced": "Li6Mn3Cu(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -291.51734428000003,
"energy_per_atom": -7.287933607000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.02534428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.203000Z",
"spacegroup": 1
},
{
"id": "mp-558963",
"created_at": "2022-09-04T14:47:17.238978Z",
"structure_string": "Hf4 Ni20 B8 O40\n1.0\n6.162260 0.000000 0.000000\n0.000000 9.398986 0.000000\n0.000000 0.000000 12.413254\nHf Ni B O\n4 20 8 40\ndirect\n0.250000 0.740674 0.115877 Hf\n0.750000 0.759326 0.615877 Hf\n0.250000 0.240674 0.384123 Hf\n0.750000 0.259326 0.884123 Hf\n0.995233 0.001113 0.217585 Ni\n0.750000 0.992819 0.002883 Ni\n0.750000 0.237885 0.385806 Ni\n0.504767 0.001113 0.217585 Ni\n0.004767 0.498887 0.717585 Ni\n0.250000 0.762115 0.614194 Ni\n0.504767 0.501113 0.282415 Ni\n0.995233 0.501113 0.282415 Ni\n0.004767 0.998887 0.782415 Ni\n0.495233 0.498887 0.717585 Ni\n0.495233 0.998887 0.782415 Ni\n0.500000 0.500000 0.000000 Ni\n0.250000 0.262115 0.885806 Ni\n0.250000 0.507181 0.502883 Ni\n0.750000 0.492819 0.497117 Ni\n0.250000 0.007181 0.997117 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.750000 0.737885 0.114194 Ni\n0.000000 0.500000 0.000000 Ni\n0.250000 0.276697 0.135231 B\n0.250000 0.776697 0.364769 B\n0.750000 0.723303 0.864769 B\n0.750000 0.223303 0.635231 B\n0.750000 0.272126 0.144151 B\n0.250000 0.727874 0.855849 B\n0.750000 0.772126 0.355849 B\n0.250000 0.227874 0.644151 B\n0.493674 0.888374 0.076565 O\n0.750000 0.149238 0.733882 O\n0.250000 0.154485 0.545085 O\n0.750000 0.845515 0.454915 O\n0.750000 0.848307 0.260813 O\n0.506326 0.111626 0.923435 O\n0.250000 0.151693 0.739187 O\n0.503510 0.897174 0.643651 O\n0.250000 0.629558 0.360521 O\n0.250000 0.654485 0.954915 O\n0.750000 0.370442 0.639479 O\n0.006326 0.388374 0.423435 O\n0.750000 0.870442 0.860521 O\n0.993674 0.111626 0.923435 O\n0.496490 0.602826 0.143651 O\n0.506326 0.611626 0.576565 O\n0.496490 0.102826 0.356349 O\n0.750000 0.348307 0.239187 O\n0.996490 0.397174 0.856349 O\n0.003510 0.102826 0.356349 O\n0.750000 0.124444 0.143595 O\n0.750000 0.146699 0.540044 O\n0.750000 0.345515 0.045085 O\n0.250000 0.375556 0.643595 O\n0.250000 0.129558 0.139479 O\n0.493674 0.388374 0.423435 O\n0.250000 0.850762 0.266118 O\n0.006326 0.888374 0.076565 O\n0.003510 0.602826 0.143651 O\n0.996490 0.897174 0.643651 O\n0.750000 0.624444 0.356405 O\n0.250000 0.353301 0.040044 O\n0.250000 0.853301 0.459956 O\n0.503510 0.397174 0.856349 O\n0.250000 0.875556 0.856405 O\n0.250000 0.350762 0.233882 O\n0.993674 0.611626 0.576565 O\n0.250000 0.651693 0.760813 O\n0.750000 0.649238 0.766118 O\n0.750000 0.646699 0.959956 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Hf",
"Ni",
"B",
"O"
],
"chemical_system": "B-Hf-Ni-O",
"density": 6.038047544541274,
"density_atomic": 0.10014420735626857,
"volume": 718.9632021736016,
"volume_molar": 6.013468895485788,
"formula_full": "Hf4 Ni20 B8 O40",
"formula_reduced": "HfNi5(BO5)2",
"formula_anonymous": "AB2C5D10",
"energy": -561.70652641,
"energy_per_atom": -7.8014795334722224,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -483.4065264100001,
"band_gap": 3.1031000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0004306,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.510000Z",
"spacegroup": 62
},
{
"id": "mp-1214272",
"created_at": "2022-09-04T14:39:14.552144Z",
"structure_string": "Cd32 As16 Cl24\n1.0\n12.723106 0.000000 0.000000\n0.000000 12.723106 0.000000\n0.000000 0.000000 12.723106\nCd As Cl\n32 16 24\ndirect\n0.987079 0.247389 0.019691 Cd\n0.012921 0.752611 0.980309 Cd\n0.512921 0.752611 0.519691 Cd\n0.012921 0.747389 0.480309 Cd\n0.019691 0.987079 0.247389 Cd\n0.487079 0.247389 0.480309 Cd\n0.987079 0.252611 0.519691 Cd\n0.980309 0.012921 0.752611 Cd\n0.487079 0.252611 0.980309 Cd\n0.519691 0.512921 0.752611 Cd\n0.512921 0.747389 0.019691 Cd\n0.480309 0.487079 0.247389 Cd\n0.480309 0.012921 0.747389 Cd\n0.519691 0.987079 0.252611 Cd\n0.980309 0.487079 0.252611 Cd\n0.019691 0.512921 0.747389 Cd\n0.247389 0.019691 0.987079 Cd\n0.752611 0.980309 0.012921 Cd\n0.747389 0.480309 0.012921 Cd\n0.252611 0.519691 0.987079 Cd\n0.252611 0.980309 0.487079 Cd\n0.747389 0.019691 0.512921 Cd\n0.752611 0.519691 0.512921 Cd\n0.247389 0.480309 0.487079 Cd\n0.224733 0.224733 0.224733 Cd\n0.775267 0.775267 0.775267 Cd\n0.275267 0.775267 0.724733 Cd\n0.775267 0.724733 0.275267 Cd\n0.724733 0.224733 0.275267 Cd\n0.224733 0.275267 0.724733 Cd\n0.724733 0.275267 0.775267 Cd\n0.275267 0.724733 0.224733 Cd\n0.444973 0.444973 0.444973 As\n0.555027 0.555027 0.555027 As\n0.055027 0.555027 0.944973 As\n0.555027 0.944973 0.055027 As\n0.944973 0.444973 0.055027 As\n0.444973 0.055027 0.944973 As\n0.944973 0.055027 0.555027 As\n0.055027 0.944973 0.444973 As\n0.106439 0.106439 0.106439 As\n0.893561 0.893561 0.893561 As\n0.393561 0.893561 0.606439 As\n0.893561 0.606439 0.393561 As\n0.606439 0.106439 0.393561 As\n0.106439 0.393561 0.606439 As\n0.606439 0.393561 0.893561 As\n0.393561 0.606439 0.106439 As\n0.183514 0.425560 0.271204 Cl\n0.816486 0.574440 0.728796 Cl\n0.316486 0.574440 0.771204 Cl\n0.816486 0.925560 0.228796 Cl\n0.271204 0.183514 0.425560 Cl\n0.683514 0.425560 0.228796 Cl\n0.183514 0.074440 0.771204 Cl\n0.728796 0.816486 0.574440 Cl\n0.683514 0.074440 0.728796 Cl\n0.771204 0.316486 0.574440 Cl\n0.316486 0.925560 0.271204 Cl\n0.228796 0.683514 0.425560 Cl\n0.228796 0.816486 0.925560 Cl\n0.771204 0.183514 0.074440 Cl\n0.728796 0.683514 0.074440 Cl\n0.271204 0.316486 0.925560 Cl\n0.425560 0.271204 0.183514 Cl\n0.574440 0.728796 0.816486 Cl\n0.925560 0.228796 0.816486 Cl\n0.074440 0.771204 0.183514 Cl\n0.074440 0.728796 0.683514 Cl\n0.925560 0.271204 0.316486 Cl\n0.574440 0.771204 0.316486 Cl\n0.425560 0.228796 0.683514 Cl\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cd",
"As",
"Cl"
],
"chemical_system": "As-Cd-Cl",
"density": 4.552707293159838,
"density_atomic": 0.034958521773108195,
"volume": 2059.58365365969,
"volume_molar": 17.226531485185753,
"formula_full": "Cd32 As16 Cl24",
"formula_reduced": "Cd4As2Cl3",
"formula_anonymous": "A2B3C4",
"energy": -206.8338796,
"energy_per_atom": -2.872692772222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.0978796,
"band_gap": 0.8937,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.48e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.602000Z",
"spacegroup": 205
},
{
"id": "mp-1206221",
"created_at": "2022-09-04T14:39:14.560010Z",
"structure_string": "Dy2 Ge6 Pd1\n1.0\n0.000000 4.079877 0.000000\n4.101638 0.000000 0.000000\n0.000000 -2.039938 -10.945923\nDy Ge Pd\n2 6 1\ndirect\n0.778940 0.500000 0.557880 Dy\n0.115945 0.500000 0.231891 Dy\n0.493533 0.500000 0.987066 Ge\n0.379552 0.500000 0.759104 Ge\n0.992666 0.000000 0.985331 Ge\n0.878536 0.000000 0.757072 Ge\n0.669466 0.000000 0.338932 Ge\n0.239356 0.000000 0.478712 Ge\n0.559006 0.000000 0.118012 Pd\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Dy",
"Ge",
"Pd"
],
"chemical_system": "Dy-Ge-Pd",
"density": 7.862155455791901,
"density_atomic": 0.0491344074018502,
"volume": 183.17102975095813,
"volume_molar": 12.256463603493529,
"formula_full": "Dy2 Ge6 Pd1",
"formula_reduced": "Dy2Ge6Pd",
"formula_anonymous": "AB2C6",
"energy": -46.69001387,
"energy_per_atom": -5.187779318888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.69001387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.007886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.744000Z",
"spacegroup": 38
},
{
"id": "mp-780388",
"created_at": "2022-09-04T14:39:14.565364Z",
"structure_string": "Li2 Mn6 B6 O18\n1.0\n-5.313864 0.000000 0.000000\n-0.324235 -8.191346 0.000000\n2.566208 2.483023 8.510891\nLi Mn B O\n2 6 6 18\ndirect\n0.644207 0.039332 0.627661 Li\n0.312997 0.711742 0.968288 Li\n0.815784 0.030196 0.221339 Mn\n0.871841 0.626166 0.119515 Mn\n0.505025 0.297062 0.437643 Mn\n0.467724 0.688928 0.553168 Mn\n0.141178 0.364725 0.883785 Mn\n0.191733 0.963274 0.779948 Mn\n0.226549 0.138442 0.107844 B\n0.440595 0.528227 0.221899 B\n0.102336 0.171843 0.550612 B\n0.895910 0.814695 0.448180 B\n0.569478 0.481174 0.778517 B\n0.772125 0.868160 0.896602 B\n0.974476 0.145790 0.113503 O\n0.698349 0.838656 0.024449 O\n0.247752 0.581658 0.109541 O\n0.437353 0.124963 0.232386 O\n0.690425 0.510170 0.212581 O\n0.373727 0.483296 0.341766 O\n0.899383 0.195684 0.426932 O\n0.948951 0.823717 0.308470 O\n0.359894 0.169056 0.551506 O\n0.653588 0.835507 0.465307 O\n0.026371 0.146692 0.677185 O\n0.113445 0.800291 0.570824 O\n0.624830 0.474977 0.635948 O\n0.327797 0.512559 0.796754 O\n0.578951 0.907317 0.777438 O\n0.783630 0.469882 0.903673 O\n0.283413 0.151730 0.971552 O\n0.023689 0.839580 0.886720 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1213724372679,
"density_atomic": 0.08637921320530738,
"volume": 370.45949844370466,
"volume_molar": 6.971747642209345,
"formula_full": "Li2 Mn6 B6 O18",
"formula_reduced": "LiMn3(BO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -264.5307886,
"energy_per_atom": -8.26658714375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.1567886,
"band_gap": 0.2487000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.394000Z",
"spacegroup": 1
},
{
"id": "mp-1006258",
"created_at": "2022-09-04T14:39:14.569782Z",
"structure_string": "Er2 Pu6\n1.0\n3.422479 -5.927908 0.000000\n3.422479 5.927908 0.000000\n0.000000 0.000000 5.498162\nEr Pu\n2 6\ndirect\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n0.164005 0.328011 0.250000 Pu\n0.671989 0.835995 0.250000 Pu\n0.164005 0.835995 0.250000 Pu\n0.835995 0.671989 0.750000 Pu\n0.328011 0.164005 0.750000 Pu\n0.835995 0.164005 0.750000 Pu\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Er",
"Pu"
],
"chemical_system": "Er-Pu",
"density": 13.386717904875375,
"density_atomic": 0.035859168299869654,
"volume": 223.09496787824494,
"volume_molar": 16.79386624263087,
"formula_full": "Er2 Pu6",
"formula_reduced": "ErPu3",
"formula_anonymous": "AB3",
"energy": -93.23840952,
"energy_per_atom": -11.65480119,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.23840952,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.8821211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.848000Z",
"spacegroup": 194
},
{
"id": "mp-867361",
"created_at": "2022-09-04T14:39:14.571401Z",
"structure_string": "Ce1 Tl1 Au2\n1.0\n0.000000 3.614947 3.614947\n3.614947 0.000000 3.614947\n3.614947 3.614947 0.000000\nCe Tl Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Tl\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ce",
"Tl",
"Au"
],
"chemical_system": "Au-Ce-Tl",
"density": 12.978486957252008,
"density_atomic": 0.04233740085800809,
"volume": 94.47911111537691,
"volume_molar": 14.224162650412008,
"formula_full": "Ce1 Tl1 Au2",
"formula_reduced": "CeTlAu2",
"formula_anonymous": "ABC2",
"energy": -16.92393372,
"energy_per_atom": -4.23098343,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.92393372,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8402127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.584000Z",
"spacegroup": 225
},
{
"id": "mp-1098049",
"created_at": "2022-09-04T14:39:14.578119Z",
"structure_string": "Cs1 K1 Mg6\n1.0\n5.086592 0.000000 0.000000\n0.000000 6.836712 0.000000\n0.000000 3.229637 8.180978\nCs K Mg\n1 1 6\ndirect\n0.000000 0.812948 0.874144 Cs\n0.000000 0.322972 0.853884 K\n0.000000 0.327310 0.341568 Mg\n0.000000 0.831405 0.342555 Mg\n0.500000 0.220395 0.557908 Mg\n0.500000 0.722853 0.556405 Mg\n0.500000 0.135434 0.228374 Mg\n0.500000 0.626683 0.245163 Mg\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"K",
"Mg"
],
"chemical_system": "Cs-K-Mg",
"density": 1.8551101345452452,
"density_atomic": 0.028119692871157825,
"volume": 284.49812864796775,
"volume_molar": 21.41609720843313,
"formula_full": "Cs1 K1 Mg6",
"formula_reduced": "CsKMg6",
"formula_anonymous": "ABC6",
"energy": -9.6421587,
"energy_per_atom": -1.2052698375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.6421587,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031141,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.290000Z",
"spacegroup": 6
},
{
"id": "mp-1225795",
"created_at": "2022-09-04T14:39:15.863376Z",
"structure_string": "Cu3 As1 S4\n1.0\n0.000000 0.000000 -4.041524\n-0.122860 -6.288304 0.000000\n-6.108808 -0.121959 0.000000\nCu As S\n3 1 4\ndirect\n0.500000 0.235992 0.644848 Cu\n0.000000 0.701015 0.860274 Cu\n0.000000 0.239684 0.110435 Cu\n0.500000 0.800820 0.371714 As\n0.500000 0.853152 0.742198 S\n0.500000 0.156693 0.269835 S\n0.000000 0.660300 0.242746 S\n0.000000 0.352344 0.757949 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cu",
"As",
"S"
],
"chemical_system": "As-Cu-S",
"density": 4.213865725713047,
"density_atomic": 0.051549476060110976,
"volume": 155.1907140757616,
"volume_molar": 11.682254060114369,
"formula_full": "Cu3 As1 S4",
"formula_reduced": "Cu3AsS4",
"formula_anonymous": "AB3C4",
"energy": -36.23248116,
"energy_per_atom": -4.529060145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.22048116,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.793000Z",
"spacegroup": 6
}
]
}