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_stable&page=10231",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=10229",
"results": [
{
"id": "mp-1096504",
"created_at": "2022-09-04T14:44:14.713310Z",
"structure_string": "Sr2 Li1 Pd1\n1.0\n-6.280269 6.332299 8.948781\n6.280269 -6.332299 8.948781\n6.280269 6.332299 -8.948781\nSr Li Pd\n2 1 1\ndirect\n0.000000 0.283215 0.283215 Sr\n0.000000 0.716785 0.716785 Sr\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Li",
"Pd"
],
"chemical_system": "Li-Pd-Sr",
"density": 0.33665370504006686,
"density_atomic": 0.0028099362092680507,
"volume": 1423.5198602753849,
"volume_molar": 214.3159243308475,
"formula_full": "Sr2 Li1 Pd1",
"formula_reduced": "Sr2LiPd",
"formula_anonymous": "ABC2",
"energy": -6.67372457,
"energy_per_atom": -1.6684311425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.67372457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.05e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.799000Z",
"spacegroup": 71
},
{
"id": "mp-752446",
"created_at": "2022-09-04T14:44:14.716011Z",
"structure_string": "Rb1 N1 O3\n1.0\n3.561984 -3.080060 0.000000\n3.561984 3.080060 0.000000\n0.898645 0.000000 4.622438\nRb N O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 N\n0.206573 0.000000 0.793427 O\n0.793427 0.206573 0.000000 O\n0.000000 0.793427 0.206573 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Rb",
"N",
"O"
],
"chemical_system": "N-O-Rb",
"density": 2.4143959704481586,
"density_atomic": 0.04929669148744232,
"volume": 101.42668501949434,
"volume_molar": 12.216115480151565,
"formula_full": "Rb1 N1 O3",
"formula_reduced": "RbNO3",
"formula_anonymous": "ABC3",
"energy": -31.16299203,
"energy_per_atom": -6.232598406,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.101992030000005,
"band_gap": 2.9815,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.368000Z",
"spacegroup": 155
},
{
"id": "mp-3622",
"created_at": "2022-09-04T14:44:14.718276Z",
"structure_string": "Na4 Pd2 F8\n1.0\n5.668139 0.000000 0.000000\n0.000000 3.497876 0.000000\n0.000000 0.926819 10.204584\nNa Pd F\n4 2 8\ndirect\n0.043516 0.718032 0.348893 Na\n0.543516 0.281968 0.151107 Na\n0.956484 0.281968 0.651107 Na\n0.456484 0.718032 0.848893 Na\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.677545 0.791076 0.661246 F\n0.177545 0.208924 0.838754 F\n0.322455 0.208924 0.338754 F\n0.822455 0.791076 0.161246 F\n0.806445 0.208855 0.426094 F\n0.306445 0.791145 0.073906 F\n0.693555 0.208855 0.926094 F\n0.193555 0.791145 0.573906 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Na",
"Pd",
"F"
],
"chemical_system": "F-Na-Pd",
"density": 3.749056310433675,
"density_atomic": 0.06919708968667417,
"volume": 202.32064763694956,
"volume_molar": 8.702881562314799,
"formula_full": "Na4 Pd2 F8",
"formula_reduced": "Na2PdF4",
"formula_anonymous": "AB2C4",
"energy": -64.10633834000001,
"energy_per_atom": -4.579024167142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.41033834,
"band_gap": 1.1393,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.57e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.949000Z",
"spacegroup": 14
},
{
"id": "mp-1986938",
"created_at": "2022-09-04T14:44:14.719610Z",
"structure_string": "Sr2 Bi2 Se3 O2\n1.0\n0.000000 4.136429 0.000000\n3.829167 2.068214 -5.718190\n-5.893491 2.068214 -5.718190\nSr Bi Se O\n2 2 3 2\ndirect\n0.892758 0.318353 0.896132 Sr\n0.107242 0.681647 0.103868 Sr\n0.690651 0.255819 0.362878 Bi\n0.309349 0.744181 0.637122 Bi\n0.000000 0.500000 0.500000 Se\n0.629563 0.957744 0.783130 Se\n0.370437 0.042256 0.216870 Se\n0.312728 0.520907 0.853637 O\n0.687272 0.479093 0.146363 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Sr",
"Bi",
"Se",
"O"
],
"chemical_system": "Bi-O-Se-Sr",
"density": 6.224827203518364,
"density_atomic": 0.03913572142908549,
"volume": 229.96893046441303,
"volume_molar": 15.38783632981497,
"formula_full": "Sr2 Bi2 Se3 O2",
"formula_reduced": "Sr2Bi2Se3O2",
"formula_anonymous": "A2B2C2D3",
"energy": -48.03240902,
"energy_per_atom": -5.336934335555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.24240902,
"band_gap": 1.3867000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.142000Z",
"spacegroup": 12
},
{
"id": "mp-1022825",
"created_at": "2022-09-04T14:44:14.720656Z",
"structure_string": "Mg12 Mn2 Bi2\n1.0\n5.076093 0.000000 0.000000\n0.000000 6.412813 0.000000\n0.000000 0.000000 11.030687\nMg Mn Bi\n12 2 2\ndirect\n0.000000 0.236427 0.077887 Mg\n0.000000 0.763573 0.077887 Mg\n0.000000 0.500000 0.833800 Mg\n0.500000 0.244335 0.914899 Mg\n0.500000 0.755665 0.914899 Mg\n0.500000 0.500000 0.668285 Mg\n0.000000 0.736427 0.577887 Mg\n0.000000 0.263573 0.577887 Mg\n0.000000 0.000000 0.333800 Mg\n0.500000 0.744335 0.414899 Mg\n0.500000 0.255665 0.414899 Mg\n0.500000 0.000000 0.168285 Mg\n0.000000 0.500000 0.340706 Mn\n0.000000 0.000000 0.840706 Mn\n0.500000 0.500000 0.171639 Bi\n0.500000 0.000000 0.671639 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Bi"
],
"chemical_system": "Bi-Mg-Mn",
"density": 3.7897948347755386,
"density_atomic": 0.044559393907012905,
"volume": 359.07131127925567,
"volume_molar": 13.514862371259083,
"formula_full": "Mg12 Mn2 Bi2",
"formula_reduced": "Mg6MnBi",
"formula_anonymous": "ABC6",
"energy": -44.03169127,
"energy_per_atom": -2.751980704375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.03169127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.3390356,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.181000Z",
"spacegroup": 38
},
{
"id": "mp-1395344",
"created_at": "2022-09-04T14:44:14.721249Z",
"structure_string": "Li4 Mn1 Co3 O8\n1.0\n-5.193248 0.000000 0.000000\n1.836664 5.519574 0.000000\n-0.146580 -2.818215 -5.165409\nLi Mn Co O\n4 1 3 8\ndirect\n0.497072 0.250020 0.746452 Li\n0.499934 0.246822 0.253589 Li\n0.502928 0.749980 0.253548 Li\n0.500066 0.753178 0.746411 Li\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.771653 0.134026 0.125842 O\n0.771872 0.138305 0.627098 O\n0.763476 0.643945 0.610573 O\n0.774848 0.634379 0.121514 O\n0.236524 0.356055 0.389427 O\n0.225152 0.365621 0.878486 O\n0.228347 0.865974 0.874158 O\n0.228128 0.861695 0.372902 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.345781770490568,
"density_atomic": 0.10806141373876146,
"volume": 148.06395221406237,
"volume_molar": 5.572887260718733,
"formula_full": "Li4 Mn1 Co3 O8",
"formula_reduced": "Li4MnCo3O8",
"formula_anonymous": "AB3C4D8",
"energy": -91.20247387,
"energy_per_atom": -5.700154616875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.12447387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0330586,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.556000Z",
"spacegroup": 2
},
{
"id": "mp-1197142",
"created_at": "2022-09-04T14:44:14.731846Z",
"structure_string": "H36 Se6 N8 O24\n1.0\n7.828197 0.000000 0.000000\n-3.285021 9.988999 0.000000\n-0.586871 -4.824470 9.516661\nH Se N O\n36 6 8 24\ndirect\n0.996947 0.928562 0.324487 H\n0.003053 0.071438 0.675513 H\n0.739927 0.408799 0.463351 H\n0.260073 0.591201 0.536649 H\n0.703772 0.573871 0.020153 H\n0.296228 0.426129 0.979847 H\n0.822083 0.495031 0.079157 H\n0.177917 0.504969 0.920843 H\n0.609960 0.388320 0.970684 H\n0.390040 0.611680 0.029316 H\n0.793697 0.456720 0.906764 H\n0.206303 0.543280 0.093236 H\n0.635442 0.093443 0.783478 H\n0.364558 0.906557 0.216522 H\n0.487031 0.039779 0.880526 H\n0.512969 0.960221 0.119474 H\n0.619484 0.939202 0.807665 H\n0.380516 0.060798 0.192335 H\n0.716342 0.111928 0.942580 H\n0.283658 0.888072 0.057420 H\n0.068996 0.796553 0.806407 H\n0.931004 0.203447 0.193593 H\n0.967118 0.608181 0.742677 H\n0.032882 0.391819 0.257323 H\n0.031132 0.687770 0.632952 H\n0.968868 0.312230 0.367048 H\n0.852109 0.709407 0.711772 H\n0.147891 0.290593 0.288228 H\n0.614802 0.880744 0.447495 H\n0.385198 0.119256 0.552505 H\n0.643094 0.791961 0.543920 H\n0.356906 0.208039 0.456080 H\n0.581124 0.697219 0.367084 H\n0.418876 0.302781 0.632916 H\n0.796813 0.820316 0.442343 H\n0.203187 0.179684 0.557657 H\n0.854238 0.268528 0.632651 Se\n0.145762 0.731472 0.367349 Se\n0.545526 0.367609 0.270441 Se\n0.454474 0.632391 0.729559 Se\n0.831542 0.868975 0.112745 Se\n0.168458 0.131025 0.887255 Se\n0.731783 0.476890 0.993440 N\n0.268217 0.523110 0.006560 N\n0.613376 0.046496 0.853564 N\n0.386624 0.953504 0.146436 N\n0.978782 0.699106 0.722685 N\n0.021218 0.300894 0.277315 N\n0.659670 0.800044 0.451732 N\n0.340330 0.199956 0.548268 N\n0.662071 0.164284 0.657326 O\n0.337929 0.835716 0.342674 O\n0.949480 0.436640 0.775237 O\n0.050520 0.563360 0.224763 O\n0.997287 0.173870 0.603167 O\n0.002713 0.826130 0.396833 O\n0.809166 0.293238 0.490351 O\n0.190834 0.706762 0.509649 O\n0.483583 0.489438 0.238697 O\n0.516417 0.510562 0.761303 O\n0.652515 0.280383 0.156152 O\n0.347485 0.719617 0.843848 O\n0.702444 0.479922 0.435151 O\n0.297556 0.520078 0.564849 O\n0.370618 0.244949 0.295012 O\n0.629382 0.755051 0.704988 O\n0.652780 0.750426 0.136126 O\n0.347220 0.249574 0.863874 O\n0.769826 0.984591 0.068723 O\n0.230174 0.015409 0.931277 O\n0.950096 0.778137 0.014047 O\n0.049904 0.221863 0.985953 O\n0.979737 0.994325 0.279363 O\n0.020263 0.005675 0.720637 O\n",
"nsites": 74,
"nelements": 4,
"elements": [
"H",
"Se",
"N",
"O"
],
"chemical_system": "H-N-O-Se",
"density": 2.2449954932772025,
"density_atomic": 0.09944052407694348,
"volume": 744.1634151358804,
"volume_molar": 6.056022749176469,
"formula_full": "H36 Se6 N8 O24",
"formula_reduced": "H18Se3(NO3)4",
"formula_anonymous": "A3B4C12D18",
"energy": -397.10798127,
"energy_per_atom": -5.366324071216216,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.73198127,
"band_gap": 3.4800000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.121000Z",
"spacegroup": 2
},
{
"id": "mp-1103082",
"created_at": "2022-09-04T14:44:14.766427Z",
"structure_string": "Sm2 Co6 Ni2 B2\n1.0\n-2.512460 -4.351708 0.000000\n-2.511259 4.351014 0.000000\n0.000000 0.000000 -6.873177\nSm Co Ni B\n2 6 2 2\ndirect\n0.999993 0.000000 0.000000 Sm\n0.999996 0.000000 0.500000 Sm\n0.500001 0.000000 0.289275 Co\n0.499998 0.500005 0.289274 Co\n0.999993 0.499995 0.289274 Co\n0.500001 0.000000 0.710725 Co\n0.499998 0.500005 0.710726 Co\n0.999993 0.499995 0.710726 Co\n0.333300 0.666703 0.000000 Ni\n0.666597 0.333297 0.000000 Ni\n0.333328 0.666725 0.500000 B\n0.666603 0.333275 0.500000 B\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Sm",
"Co",
"Ni",
"B"
],
"chemical_system": "B-Co-Ni-Sm",
"density": 8.767865713326916,
"density_atomic": 0.07986808508770392,
"volume": 150.247748982872,
"volume_molar": 7.540109110400017,
"formula_full": "Sm2 Co6 Ni2 B2",
"formula_reduced": "SmCo3NiB",
"formula_anonymous": "ABCD3",
"energy": -80.43820744,
"energy_per_atom": -6.703183953333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.43820744,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1973172,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.734000Z",
"spacegroup": 191
},
{
"id": "mp-1047593",
"created_at": "2022-09-04T14:44:14.772349Z",
"structure_string": "Zn4 Sb8 O16\n1.0\n3.643874 0.000000 0.000000\n0.000000 10.045074 0.000000\n0.000000 0.000000 11.184477\nZn Sb O\n4 8 16\ndirect\n0.345240 0.857562 0.750000 Zn\n0.345240 0.642438 0.250000 Zn\n0.654760 0.357562 0.750000 Zn\n0.654760 0.142438 0.250000 Zn\n0.085419 0.625746 0.904975 Sb\n0.085419 0.874254 0.404975 Sb\n0.914581 0.374254 0.404975 Sb\n0.085419 0.874254 0.095025 Sb\n0.914581 0.374254 0.095025 Sb\n0.085419 0.625746 0.595025 Sb\n0.914581 0.125746 0.595025 Sb\n0.914581 0.125746 0.904975 Sb\n0.765954 0.463333 0.599886 O\n0.234046 0.536667 0.400114 O\n0.764064 0.750000 0.500000 O\n0.234046 0.963333 0.599886 O\n0.234046 0.963333 0.900114 O\n0.832474 0.759272 0.250000 O\n0.765954 0.036667 0.400114 O\n0.167526 0.259272 0.250000 O\n0.764064 0.750000 0.000000 O\n0.235936 0.250000 0.500000 O\n0.765954 0.463333 0.900114 O\n0.167526 0.240728 0.750000 O\n0.832474 0.740728 0.750000 O\n0.235936 0.250000 0.000000 O\n0.765954 0.036667 0.099886 O\n0.234046 0.536667 0.099886 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"Sb",
"O"
],
"chemical_system": "O-Sb-Zn",
"density": 6.050625564737158,
"density_atomic": 0.06839523701083705,
"volume": 409.3852324185012,
"volume_molar": 8.804912481034034,
"formula_full": "Zn4 Sb8 O16",
"formula_reduced": "Zn(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -160.33738925999998,
"energy_per_atom": -5.726335330714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.34538926,
"band_gap": 1.2872999999999992,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014791,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.578000Z",
"spacegroup": 57
},
{
"id": "mp-861951",
"created_at": "2022-09-04T14:44:14.909330Z",
"structure_string": "Li1 Ta1 Rh2\n1.0\n0.000000 3.072627 3.072627\n3.072627 0.000000 3.072627\n3.072627 3.072627 0.000000\nLi Ta Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ta",
"Rh"
],
"chemical_system": "Li-Rh-Ta",
"density": 11.268208043868844,
"density_atomic": 0.06894463363981007,
"volume": 58.01756842885472,
"volume_molar": 8.73474909078738,
"formula_full": "Li1 Ta1 Rh2",
"formula_reduced": "LiTaRh2",
"formula_anonymous": "ABC2",
"energy": -30.6925698,
"energy_per_atom": -7.67314245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.6925698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006636,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.737000Z",
"spacegroup": 225
},
{
"id": "mp-1211169",
"created_at": "2022-09-04T14:44:14.728917Z",
"structure_string": "Mn4 Al4 P4 H16 O28\n1.0\n3.754684 -5.331362 0.000000\n3.754684 5.331362 0.000000\n0.000000 0.000000 13.574928\nMn Al P H O\n4 4 4 16 28\ndirect\n0.630392 0.869608 0.750000 Mn\n0.369608 0.130392 0.250000 Mn\n0.869608 0.630392 0.250000 Mn\n0.130392 0.369608 0.750000 Mn\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.131645 0.868355 0.836056 P\n0.868355 0.131645 0.163944 P\n0.368355 0.631645 0.336056 P\n0.631645 0.368355 0.663944 P\n0.263321 0.935377 0.621849 H\n0.736679 0.064623 0.378151 H\n0.236679 0.564623 0.121849 H\n0.564623 0.236679 0.878151 H\n0.763321 0.435377 0.878151 H\n0.435377 0.763321 0.121849 H\n0.935377 0.263321 0.378151 H\n0.064623 0.736679 0.621849 H\n0.691661 0.779229 0.571424 H\n0.308339 0.220771 0.428576 H\n0.808339 0.720771 0.071424 H\n0.720771 0.808339 0.928576 H\n0.191661 0.279229 0.928576 H\n0.279229 0.191661 0.071424 H\n0.779229 0.691661 0.428576 H\n0.220771 0.308339 0.571424 H\n0.245289 0.754711 0.765671 O\n0.754711 0.245289 0.234329 O\n0.254711 0.745289 0.265671 O\n0.745289 0.254711 0.734329 O\n0.468519 0.198662 0.594132 O\n0.531481 0.801338 0.405868 O\n0.031481 0.301338 0.094132 O\n0.301338 0.031481 0.905868 O\n0.968519 0.698662 0.905868 O\n0.698662 0.968519 0.094132 O\n0.198662 0.468519 0.405868 O\n0.801338 0.531481 0.594132 O\n0.506985 0.493015 0.721726 O\n0.493015 0.506985 0.278274 O\n0.993015 0.006985 0.221726 O\n0.006985 0.993015 0.778274 O\n0.170342 0.829657 0.573821 O\n0.829658 0.170342 0.426179 O\n0.329657 0.670342 0.073821 O\n0.670342 0.329658 0.926179 O\n0.632752 0.891345 0.592689 O\n0.367248 0.108655 0.407311 O\n0.867248 0.608655 0.092689 O\n0.608655 0.867248 0.907311 O\n0.132752 0.391345 0.907311 O\n0.391345 0.132752 0.092689 O\n0.891345 0.632752 0.407311 O\n0.108655 0.367248 0.592689 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Mn",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-Mn-O-P",
"density": 2.7977921638532393,
"density_atomic": 0.1030407313192126,
"volume": 543.4744035978949,
"volume_molar": 5.844427424863524,
"formula_full": "Mn4 Al4 P4 H16 O28",
"formula_reduced": "MnAlPH4O7",
"formula_anonymous": "ABCD4E7",
"energy": -381.1454488,
"energy_per_atom": -6.8061687285714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.2374488,
"band_gap": 3.6275,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0552393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.403000Z",
"spacegroup": 64
},
{
"id": "mp-1234732",
"created_at": "2022-09-04T14:44:14.767700Z",
"structure_string": "Mg1 Au4 Se4 Cl4 O12\n1.0\n4.758323 -0.031125 -0.145013\n0.292437 10.641960 0.896197\n-0.522636 -0.751304 11.095886\nMg Au Se Cl O\n1 4 4 4 12\ndirect\n0.530864 0.130490 0.028072 Mg\n0.064127 0.616373 0.180555 Au\n0.082735 0.931413 0.895902 Au\n0.890516 0.373770 0.851220 Au\n0.988658 0.016209 0.483563 Au\n0.715689 0.887442 0.228345 Se\n0.084542 0.660450 0.897139 Se\n0.002806 0.301613 0.157362 Se\n0.227691 0.157646 0.729100 Se\n0.007362 0.467785 0.677123 Cl\n0.826942 0.551334 0.340793 Cl\n0.197786 0.208917 0.457994 Cl\n0.766352 0.830377 0.514416 Cl\n0.676734 0.971796 0.097532 O\n0.789127 0.283270 0.012275 O\n0.035974 0.802919 0.214114 O\n0.266551 0.200395 0.137391 O\n0.184765 0.438494 0.137362 O\n0.834666 0.777978 0.908983 O\n0.283982 0.662488 0.035367 O\n0.889216 0.205518 0.766971 O\n0.862457 0.017296 0.307171 O\n0.838575 0.540871 0.926881 O\n0.338930 0.084744 0.869468 O\n0.126840 0.017911 0.662758 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Mg",
"Au",
"Se",
"Cl",
"O"
],
"chemical_system": "Au-Cl-Mg-O-Se",
"density": 4.300726275246618,
"density_atomic": 0.04429349805685812,
"volume": 564.4169256604731,
"volume_molar": 13.595992694615301,
"formula_full": "Mg1 Au4 Se4 Cl4 O12",
"formula_reduced": "MgAu4Se4(ClO3)4",
"formula_anonymous": "AB4C4D4E12",
"energy": -121.78488972,
"energy_per_atom": -4.8713955888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.08488972,
"band_gap": 1.0554,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.893000Z",
"spacegroup": 1
}
]
}