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=-elements&page=10246",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=10244",
"results": [
{
"id": "mp-1194732",
"created_at": "2022-09-04T14:47:10.796648Z",
"structure_string": "Ba8 As8 O28\n1.0\n-7.565379 0.000000 0.000000\n-0.044962 -7.570413 0.000000\n1.582357 0.731988 13.491526\nBa As O\n8 8 28\ndirect\n0.120455 0.653947 0.637892 Ba\n0.879545 0.346053 0.362108 Ba\n0.731750 0.235448 0.651357 Ba\n0.268250 0.764552 0.348643 Ba\n0.288582 0.333247 0.138073 Ba\n0.711418 0.666753 0.861927 Ba\n0.332528 0.087082 0.843661 Ba\n0.667472 0.912918 0.156339 Ba\n0.402231 0.234158 0.395098 As\n0.597769 0.765842 0.604902 As\n0.201320 0.186167 0.589726 As\n0.798680 0.813833 0.410274 As\n0.199184 0.576550 0.891929 As\n0.800816 0.423450 0.108071 As\n0.806934 0.156507 0.913504 As\n0.193066 0.843493 0.086496 As\n0.022170 0.518073 0.807094 O\n0.977830 0.481927 0.192906 O\n0.128755 0.010480 0.646588 O\n0.871245 0.989520 0.353412 O\n0.259018 0.396470 0.353363 O\n0.740982 0.603530 0.646637 O\n0.284864 0.100533 0.476111 O\n0.715136 0.899467 0.523889 O\n0.319663 0.002595 0.042925 O\n0.680337 0.997405 0.957075 O\n0.302518 0.404893 0.949095 O\n0.697482 0.595107 0.050905 O\n0.666967 0.295226 0.845574 O\n0.333033 0.704774 0.154426 O\n0.363520 0.302167 0.662704 O\n0.636480 0.697833 0.337296 O\n0.596078 0.299968 0.460723 O\n0.403922 0.700032 0.539277 O\n0.421735 0.083166 0.298964 O\n0.578265 0.916834 0.701036 O\n0.025267 0.320380 0.553337 O\n0.974733 0.679620 0.446663 O\n0.970312 0.071672 0.850257 O\n0.029688 0.928328 0.149743 O\n0.085256 0.708735 0.981260 O\n0.914744 0.291265 0.018740 O\n0.337229 0.712220 0.838328 O\n0.662771 0.287780 0.161672 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ba",
"As",
"O"
],
"chemical_system": "As-Ba-O",
"density": 4.611708108991548,
"density_atomic": 0.05694313052467761,
"volume": 772.7007559047283,
"volume_molar": 10.575710721401535,
"formula_full": "Ba8 As8 O28",
"formula_reduced": "Ba2As2O7",
"formula_anonymous": "A2B2C7",
"energy": -301.54292283,
"energy_per_atom": -6.8532482461363635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.30692283,
"band_gap": 3.335,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043222,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.486000Z",
"spacegroup": 2
},
{
"id": "mp-9783",
"created_at": "2022-09-04T14:40:05.917033Z",
"structure_string": "Ba3 As2 O8\n1.0\n7.401241 -2.940736 0.000000\n7.401241 2.940736 0.000000\n6.232798 0.000000 4.957673\nBa As O\n3 2 8\ndirect\n0.793031 0.793031 0.793031 Ba\n0.206969 0.206969 0.206969 Ba\n0.000000 0.000000 0.000000 Ba\n0.592783 0.592783 0.592783 As\n0.407218 0.407218 0.407217 As\n0.672178 0.672178 0.672178 O\n0.327822 0.327822 0.327822 O\n0.726194 0.726194 0.245575 O\n0.245575 0.726194 0.726194 O\n0.726194 0.245575 0.726194 O\n0.754425 0.273806 0.273806 O\n0.273806 0.273806 0.754425 O\n0.273806 0.754425 0.273806 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ba",
"As",
"O"
],
"chemical_system": "As-Ba-O",
"density": 5.3078182535069836,
"density_atomic": 0.060238603409546676,
"volume": 215.80845610938826,
"volume_molar": 9.997145383761676,
"formula_full": "Ba3 As2 O8",
"formula_reduced": "Ba3(AsO4)2",
"formula_anonymous": "A2B3C8",
"energy": -89.65455335,
"energy_per_atom": -6.896504103846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.15855335,
"band_gap": 4.0639,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013828,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.569000Z",
"spacegroup": 166
},
{
"id": "mp-1196154",
"created_at": "2022-09-04T14:45:56.028886Z",
"structure_string": "Ba2 As8 O28\n1.0\n5.791429 0.000000 0.000000\n0.000000 8.910878 0.000000\n0.000000 0.000000 11.585453\nBa As O\n2 8 28\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.657752 0.500000 As\n0.500000 0.842248 0.000000 As\n0.500000 0.342248 0.500000 As\n0.500000 0.157752 0.000000 As\n0.790063 0.500000 0.688138 As\n0.209937 0.500000 0.311862 As\n0.790063 0.000000 0.811862 As\n0.209937 0.000000 0.188138 As\n0.758087 0.662410 0.604881 O\n0.241913 0.662410 0.395119 O\n0.758087 0.837590 0.895119 O\n0.241913 0.837590 0.104881 O\n0.241913 0.337590 0.395119 O\n0.758087 0.337590 0.604881 O\n0.241913 0.162410 0.104881 O\n0.758087 0.162410 0.895119 O\n0.652128 0.500000 0.820944 O\n0.347872 0.500000 0.179056 O\n0.652128 0.000000 0.679056 O\n0.347872 0.000000 0.320944 O\n0.055675 0.500000 0.753817 O\n0.944325 0.500000 0.246183 O\n0.055675 0.000000 0.746183 O\n0.944325 0.000000 0.253817 O\n0.377995 0.500000 0.587212 O\n0.622005 0.500000 0.412788 O\n0.377995 0.000000 0.912788 O\n0.622005 0.000000 0.087212 O\n0.366430 0.687029 0.926933 O\n0.633570 0.687029 0.073067 O\n0.366430 0.812971 0.573067 O\n0.633570 0.812971 0.426933 O\n0.633570 0.312971 0.073067 O\n0.366430 0.312971 0.926933 O\n0.633570 0.187029 0.426933 O\n0.366430 0.187029 0.573067 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ba",
"As",
"O"
],
"chemical_system": "As-Ba-O",
"density": 3.6716779706122074,
"density_atomic": 0.06355713948746565,
"volume": 597.8871973540301,
"volume_molar": 9.47516016070492,
"formula_full": "Ba2 As8 O28",
"formula_reduced": "Ba(As2O7)2",
"formula_anonymous": "AB4C14",
"energy": -229.29487111,
"energy_per_atom": -6.034075555526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.05887111,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9988243,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.988000Z",
"spacegroup": 53
},
{
"id": "mp-1198220",
"created_at": "2022-09-04T14:41:28.980336Z",
"structure_string": "Ba4 As8 O20\n1.0\n0.068038 -0.061880 -8.342748\n8.683842 -0.147693 -2.038975\n-0.502302 -8.652649 -0.052316\nBa As O\n4 8 20\ndirect\n0.260981 0.960340 0.859700 Ba\n0.739019 0.039660 0.140300 Ba\n0.235656 0.107816 0.416008 Ba\n0.764344 0.892184 0.583992 Ba\n0.497237 0.260798 0.757544 As\n0.502763 0.739202 0.242455 As\n0.367608 0.359346 0.118655 As\n0.632392 0.640654 0.881345 As\n0.956208 0.354477 0.129868 As\n0.043792 0.645523 0.870132 As\n0.881658 0.264525 0.760542 As\n0.118342 0.735475 0.239458 As\n0.445594 0.211800 0.958285 O\n0.554406 0.788200 0.041715 O\n0.180812 0.285341 0.149721 O\n0.819188 0.714659 0.850279 O\n0.949172 0.217032 0.963324 O\n0.050828 0.782968 0.036676 O\n0.718325 0.154047 0.779129 O\n0.281675 0.845953 0.220871 O\n0.434691 0.110375 0.663106 O\n0.565309 0.889625 0.336894 O\n0.470999 0.251801 0.264481 O\n0.529001 0.748199 0.735519 O\n0.915782 0.233504 0.270020 O\n0.084219 0.766496 0.729980 O\n0.030803 0.122455 0.666433 O\n0.969197 0.877545 0.333567 O\n0.300777 0.783924 0.552755 O\n0.699223 0.216076 0.447245 O\n0.075917 0.477947 0.502811 O\n0.924083 0.522053 0.497189 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ba",
"As",
"O"
],
"chemical_system": "As-Ba-O",
"density": 3.894654539492855,
"density_atomic": 0.05110294788097456,
"volume": 626.1869682064561,
"volume_molar": 11.784331451927885,
"formula_full": "Ba4 As8 O20",
"formula_reduced": "BaAs2O5",
"formula_anonymous": "AB2C5",
"energy": -192.99871713,
"energy_per_atom": -6.0312099103125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.77871713,
"band_gap": 0.517,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.567000Z",
"spacegroup": 2
},
{
"id": "mp-8300",
"created_at": "2022-09-04T14:41:06.312735Z",
"structure_string": "Ba4 As2 O1\n1.0\n-2.613745 2.613745 8.721884\n2.613745 -2.613745 8.721884\n2.613745 2.613745 -8.721884\nBa As O\n4 2 1\ndirect\n0.675939 0.675939 0.000000 Ba\n0.324061 0.324061 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.864323 0.864323 0.000000 As\n0.135677 0.135677 0.000000 As\n0.500000 0.500000 0.000000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ba",
"As",
"O"
],
"chemical_system": "As-Ba-O",
"density": 4.982529481545484,
"density_atomic": 0.02936982185620789,
"volume": 238.33988623667503,
"volume_molar": 20.504519194852055,
"formula_full": "Ba4 As2 O1",
"formula_reduced": "Ba4As2O",
"formula_anonymous": "AB2C4",
"energy": -32.9968369,
"energy_per_atom": -4.7138338428571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.3098369,
"band_gap": 0.6692999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005282,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.198000Z",
"spacegroup": 139
},
{
"id": "mp-1228580",
"created_at": "2022-09-04T14:45:08.723554Z",
"structure_string": "Ba2 As6 O11\n1.0\n5.352187 0.000000 0.000000\n0.737117 7.292712 0.000000\n0.643234 3.237923 8.988137\nBa As O\n2 6 11\ndirect\n0.217745 0.311427 0.416170 Ba\n0.742467 0.698522 0.562930 Ba\n0.736807 0.127631 0.186281 As\n0.260496 0.884207 0.820466 As\n0.801709 0.594923 0.117706 As\n0.195062 0.420434 0.908338 As\n0.254134 0.857663 0.273607 As\n0.736595 0.136731 0.739227 As\n0.989563 0.024288 0.320163 O\n0.005012 0.976211 0.689760 O\n0.909255 0.455874 0.830463 O\n0.116807 0.482210 0.081342 O\n0.671579 0.352378 0.228189 O\n0.338741 0.655606 0.791909 O\n0.275476 0.677568 0.445568 O\n0.749024 0.325238 0.572932 O\n0.489655 0.015210 0.318008 O\n0.492656 0.008454 0.679028 O\n0.890417 0.647726 0.269015 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ba",
"As",
"O"
],
"chemical_system": "As-Ba-O",
"density": 4.260759141966279,
"density_atomic": 0.05415811943858303,
"volume": 350.82458912825774,
"volume_molar": 11.11955293578702,
"formula_full": "Ba2 As6 O11",
"formula_reduced": "Ba2As6O11",
"formula_anonymous": "A2B6C11",
"energy": -125.4678137,
"energy_per_atom": -6.603569142105263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.9108137,
"band_gap": 3.1948,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.182000Z",
"spacegroup": 1
},
{
"id": "mp-1105233",
"created_at": "2022-09-04T14:41:20.012846Z",
"structure_string": "Ba2 As4 O12\n1.0\n-3.160754 0.000000 3.975487\n-4.318867 0.000000 -3.975487\n3.739811 -9.073171 0.000000\nBa As O\n2 4 12\ndirect\n0.395086 0.145086 0.290171 Ba\n0.604914 0.854914 0.709829 Ba\n0.784244 0.534244 0.068487 As\n0.215756 0.465756 0.931513 As\n0.937572 0.687572 0.375145 As\n0.062428 0.312428 0.624855 As\n0.102463 0.709173 0.061737 O\n0.459274 0.352565 0.061737 O\n0.897537 0.290827 0.938263 O\n0.540726 0.647435 0.938263 O\n0.761061 0.799708 0.231001 O\n0.969940 0.431293 0.231001 O\n0.238939 0.200292 0.768999 O\n0.030060 0.568707 0.768999 O\n0.232241 0.876306 0.464551 O\n0.732310 0.588245 0.464551 O\n0.767759 0.123694 0.535449 O\n0.267690 0.411755 0.535449 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"As",
"O"
],
"chemical_system": "As-Ba-O",
"density": 4.716694115556669,
"density_atomic": 0.06671807069302436,
"volume": 269.79197409378884,
"volume_molar": 9.0262513550615,
"formula_full": "Ba2 As4 O12",
"formula_reduced": "Ba(AsO3)2",
"formula_anonymous": "AB2C6",
"energy": -121.29572348,
"energy_per_atom": -6.738651304444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.05172348,
"band_gap": 2.7763,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0145736,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.024000Z",
"spacegroup": 15
},
{
"id": "mp-757280",
"created_at": "2022-09-04T14:39:58.290688Z",
"structure_string": "Ba4 As12 O22\n1.0\n8.610814 0.000000 0.000000\n2.343763 9.154623 0.000000\n2.857081 2.033009 8.797869\nBa As O\n4 12 22\ndirect\n0.977302 0.559417 0.721664 Ba\n0.540027 0.415543 0.773983 Ba\n0.459973 0.584457 0.226017 Ba\n0.022698 0.440583 0.278336 Ba\n0.617897 0.911270 0.803374 As\n0.901367 0.118602 0.694428 As\n0.201403 0.728506 0.941926 As\n0.698018 0.741840 0.436209 As\n0.183276 0.182042 0.928883 As\n0.298662 0.822344 0.567717 As\n0.701338 0.177656 0.432283 As\n0.816724 0.817958 0.071117 As\n0.301982 0.258160 0.563791 As\n0.798597 0.271494 0.058074 As\n0.098633 0.881398 0.305572 As\n0.382103 0.088730 0.196626 As\n0.985975 0.679923 0.988396 O\n0.657792 0.797996 0.992976 O\n0.783731 0.831704 0.679158 O\n0.690827 0.443081 0.984350 O\n0.887943 0.272524 0.765175 O\n0.785797 0.572752 0.532558 O\n0.687577 0.085103 0.798482 O\n0.839178 0.229725 0.512581 O\n0.250736 0.683448 0.744442 O\n0.483584 0.694336 0.489515 O\n0.743011 0.683709 0.247338 O\n0.256989 0.316291 0.752662 O\n0.516416 0.305664 0.510485 O\n0.749264 0.316552 0.255558 O\n0.160822 0.770275 0.487419 O\n0.312423 0.914897 0.201518 O\n0.214203 0.427248 0.467442 O\n0.112057 0.727476 0.234825 O\n0.309173 0.556919 0.015650 O\n0.216269 0.168296 0.320842 O\n0.342208 0.202004 0.007024 O\n0.014025 0.320077 0.011604 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ba",
"As",
"O"
],
"chemical_system": "As-Ba-O",
"density": 4.31067064421535,
"density_atomic": 0.05479253997494708,
"volume": 693.5250677806655,
"volume_molar": 10.990804154641339,
"formula_full": "Ba4 As12 O22",
"formula_reduced": "Ba2As6O11",
"formula_anonymous": "A2B6C11",
"energy": -250.95983211,
"energy_per_atom": -6.604206108157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.84583211,
"band_gap": 3.1679000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014455,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.279000Z",
"spacegroup": 2
},
{
"id": "mp-675757",
"created_at": "2022-09-04T14:40:15.408621Z",
"structure_string": "Ba2 As6 O11\n1.0\n7.022324 0.000000 0.000000\n1.458913 6.880734 0.000000\n2.081173 0.668975 7.171044\nBa As O\n2 6 11\ndirect\n0.718688 0.815021 0.594914 Ba\n0.497171 0.313039 0.001402 Ba\n0.133058 0.448157 0.407845 As\n0.226891 0.696789 0.687036 As\n0.872591 0.864138 0.050664 As\n0.070986 0.137690 0.975351 As\n0.726798 0.305475 0.360258 As\n0.354690 0.824461 0.217012 As\n0.461432 0.928132 0.379169 O\n0.218108 0.073134 0.155491 O\n0.075226 0.680911 0.931409 O\n0.515223 0.459877 0.314931 O\n0.092892 0.488765 0.644118 O\n0.857004 0.475290 0.427321 O\n0.453058 0.577022 0.739305 O\n0.857723 0.308457 0.102103 O\n0.122474 0.725034 0.323641 O\n0.733729 0.981380 0.884943 O\n0.359958 0.024027 0.551988 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ba",
"As",
"O"
],
"chemical_system": "As-Ba-O",
"density": 4.313988571648394,
"density_atomic": 0.05483471384683706,
"volume": 346.4958357049208,
"volume_molar": 10.982351028257195,
"formula_full": "Ba2 As6 O11",
"formula_reduced": "Ba2As6O11",
"formula_anonymous": "A2B6C11",
"energy": -113.44996267000002,
"energy_per_atom": -5.971050666842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.67896267,
"band_gap": 1.7849000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.887000Z",
"spacegroup": 1
},
{
"id": "mp-1195437",
"created_at": "2022-09-04T14:39:15.241763Z",
"structure_string": "Ba4 As8 O36\n1.0\n7.858071 -0.183406 3.422984\n3.297694 8.701143 2.732475\n0.538445 -0.244113 12.206625\nBa As O\n4 8 36\ndirect\n0.195534 0.953705 0.737767 Ba\n0.804466 0.046295 0.262233 Ba\n0.650275 0.456568 0.755759 Ba\n0.349725 0.543432 0.244241 Ba\n0.477788 0.761626 0.456595 As\n0.522212 0.238374 0.543405 As\n0.952397 0.748573 0.555730 As\n0.047603 0.251427 0.444270 As\n0.960300 0.291624 0.934147 As\n0.039700 0.708376 0.065853 As\n0.482741 0.829792 0.928821 As\n0.517259 0.170208 0.071179 As\n0.781865 0.565892 0.321151 O\n0.218135 0.434108 0.678849 O\n0.372249 0.684763 0.412799 O\n0.627751 0.315237 0.587201 O\n0.484460 0.708321 0.597144 O\n0.515540 0.291679 0.402856 O\n0.550746 0.903324 0.367997 O\n0.449254 0.096676 0.632003 O\n0.122221 0.754079 0.596438 O\n0.877779 0.245921 0.403562 O\n0.805563 0.684592 0.694425 O\n0.194437 0.315408 0.305575 O\n0.039143 0.612117 0.458124 O\n0.960857 0.387883 0.541876 O\n0.861724 0.914232 0.477755 O\n0.138276 0.085768 0.522245 O\n0.009144 0.248143 0.793349 O\n0.990856 0.751857 0.206651 O\n0.005302 0.146653 0.042102 O\n0.994698 0.853347 0.957898 O\n0.734518 0.417305 0.983222 O\n0.265482 0.582695 0.016778 O\n0.102525 0.401144 0.911131 O\n0.897475 0.598856 0.088869 O\n0.707712 0.832429 0.835661 O\n0.292288 0.167571 0.164339 O\n0.427157 0.721745 0.865766 O\n0.572843 0.278255 0.134234 O\n0.449270 0.772106 0.078565 O\n0.550730 0.227894 0.921435 O\n0.357031 0.016748 0.893839 O\n0.642969 0.983252 0.106161 O\n0.848643 0.149284 0.746886 O\n0.151357 0.850716 0.253114 O\n0.233222 0.455791 0.768413 O\n0.766778 0.544209 0.231587 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ba",
"As",
"O"
],
"chemical_system": "As-Ba-O",
"density": 3.4580202641953246,
"density_atomic": 0.057958399542207155,
"volume": 828.1802185556361,
"volume_molar": 10.390453855811677,
"formula_full": "Ba4 As8 O36",
"formula_reduced": "BaAs2O9",
"formula_anonymous": "AB2C9",
"energy": -266.64719994,
"energy_per_atom": -5.55514999875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.85119994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0032156,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.140000Z",
"spacegroup": 2
},
{
"id": "mp-1013709",
"created_at": "2022-09-04T14:40:42.707620Z",
"structure_string": "Ba3 As1 N1\n1.0\n6.186616 0.000000 0.000000\n0.000000 6.186616 0.000000\n0.000000 0.000000 6.186616\nBa As N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"As",
"N"
],
"chemical_system": "As-Ba-N",
"density": 3.5127618795476065,
"density_atomic": 0.02111594504465014,
"volume": 236.78788656758616,
"volume_molar": 28.519399663458344,
"formula_full": "Ba3 As1 N1",
"formula_reduced": "Ba3AsN",
"formula_anonymous": "ABC3",
"energy": -17.298994790000002,
"energy_per_atom": -3.4597989580000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.93799479,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011882,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.112000Z",
"spacegroup": 221
},
{
"id": "mp-1013734",
"created_at": "2022-09-04T14:46:03.741448Z",
"structure_string": "Ba3 As1 N1\n1.0\n5.487585 0.000000 0.000000\n0.000000 5.487585 0.000000\n0.000000 0.000000 5.487585\nBa As N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"As",
"N"
],
"chemical_system": "As-Ba-N",
"density": 5.033434384021722,
"density_atomic": 0.030257024951700736,
"volume": 165.25088001816093,
"volume_molar": 19.90328120366473,
"formula_full": "Ba3 As1 N1",
"formula_reduced": "Ba3AsN",
"formula_anonymous": "ABC3",
"energy": -22.47943399,
"energy_per_atom": -4.495886798,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.11843399,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.712000Z",
"spacegroup": 221
}
]
}