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=chemical_system&page=1769",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=1767",
"results": [
{
"id": "mp-1183347",
"created_at": "2022-09-04T14:39:37.837297Z",
"structure_string": "Ba6 H2\n1.0\n4.106537 -7.112731 0.000000\n4.106537 7.112731 0.000000\n0.000000 0.000000 6.851654\nBa H\n6 2\ndirect\n0.168728 0.337457 0.250000 Ba\n0.662543 0.831272 0.250000 Ba\n0.168728 0.831272 0.250000 Ba\n0.831272 0.662543 0.750000 Ba\n0.337457 0.168728 0.750000 Ba\n0.831272 0.168728 0.750000 Ba\n0.333333 0.666667 0.750000 H\n0.666667 0.333333 0.250000 H\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"H"
],
"chemical_system": "Ba-H",
"density": 3.426730663515582,
"density_atomic": 0.01998722233039023,
"volume": 400.2557167654125,
"volume_molar": 30.129953329450075,
"formula_full": "Ba6 H2",
"formula_reduced": "Ba3H",
"formula_anonymous": "AB3",
"energy": -14.7780497,
"energy_per_atom": -1.8472562125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.4200497,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6081928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.575000Z",
"spacegroup": 194
},
{
"id": "mp-1516647",
"created_at": "2022-09-04T14:41:48.067986Z",
"structure_string": "Ba1 Hf1 Nb1 In1 O6\n1.0\n0.000000 -4.152819 -4.152819\n4.152819 0.000000 -4.152819\n4.152819 -4.152819 -0.000000\nBa Hf Nb In O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 In\n0.745572 0.254428 0.254428 O\n0.254428 0.745572 0.745572 O\n0.745572 0.254428 0.745572 O\n0.254428 0.745572 0.254428 O\n0.745572 0.745572 0.254428 O\n0.254428 0.254428 0.745572 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Hf",
"Nb",
"In",
"O"
],
"chemical_system": "Ba-Hf-In-Nb-O",
"density": 7.182206513036839,
"density_atomic": 0.06981375470571571,
"volume": 143.23824928415274,
"volume_molar": 8.62600899405137,
"formula_full": "Ba1 Hf1 Nb1 In1 O6",
"formula_reduced": "BaHfNbInO6",
"formula_anonymous": "ABCDE6",
"energy": -85.08775878,
"energy_per_atom": -8.508775878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.96575877999999,
"band_gap": 0.6227999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.159000Z",
"spacegroup": 216
},
{
"id": "mp-1522084",
"created_at": "2022-09-04T14:42:28.721915Z",
"structure_string": "Ba1 Hf1 In1 Sb1 O6\n1.0\n0.000000 -4.137053 -4.137053\n4.137053 0.000000 -4.137053\n4.137053 -4.137053 -0.000000\nBa Hf In Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 -0.000000 -0.000000 Hf\n0.750000 0.750000 0.750000 In\n0.500000 0.500000 0.500000 Sb\n0.745542 0.254458 0.254458 O\n0.254458 0.745542 0.745542 O\n0.745542 0.254458 0.745542 O\n0.254458 0.745542 0.254458 O\n0.745542 0.745542 0.254458 O\n0.254458 0.254458 0.745542 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Hf",
"In",
"Sb",
"O"
],
"chemical_system": "Ba-Hf-In-O-Sb",
"density": 7.6029667922845325,
"density_atomic": 0.0706149653319983,
"volume": 141.61304127226728,
"volume_molar": 8.528136679932832,
"formula_full": "Ba1 Hf1 In1 Sb1 O6",
"formula_reduced": "BaHfInSbO6",
"formula_anonymous": "ABCDE6",
"energy": -74.88570489,
"energy_per_atom": -7.488570489,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.76370489,
"band_gap": 0.7294,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.421000Z",
"spacegroup": 216
},
{
"id": "mp-1522487",
"created_at": "2022-09-04T14:39:22.832027Z",
"structure_string": "Ba1 Hf1 Ti1 In1 O6\n1.0\n0.000000 -4.071134 -4.071134\n4.071134 0.000000 -4.071134\n4.071134 -4.071134 -0.000000\nBa Hf Ti In O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 -0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.250000 0.250000 0.250000 In\n0.743958 0.256042 0.256042 O\n0.256042 0.743958 0.743958 O\n0.743958 0.256042 0.743958 O\n0.256042 0.743958 0.256042 O\n0.743958 0.743958 0.256042 O\n0.256042 0.256042 0.743958 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Hf",
"Ti",
"In",
"O"
],
"chemical_system": "Ba-Hf-In-O-Ti",
"density": 7.069061068645134,
"density_atomic": 0.07410095626224303,
"volume": 134.95102498556204,
"volume_molar": 8.126940681693316,
"formula_full": "Ba1 Hf1 Ti1 In1 O6",
"formula_reduced": "BaHfTiInO6",
"formula_anonymous": "ABCDE6",
"energy": -83.26227908999999,
"energy_per_atom": -8.326227909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.14027909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.487000Z",
"spacegroup": 216
},
{
"id": "mp-1026532",
"created_at": "2022-09-04T14:41:57.753287Z",
"structure_string": "Ba1 Hf1 Mg14\n1.0\n6.650812 0.000000 -0.000000\n-3.325406 5.759772 0.000000\n0.000000 0.000000 10.363652\nBa Hf Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 Ba\n0.166667 0.333333 0.625000 Hf\n0.180953 0.840476 0.125000 Mg\n0.165359 0.832679 0.625000 Mg\n0.659524 0.319047 0.125000 Mg\n0.667321 0.334641 0.625000 Mg\n0.659524 0.840476 0.125000 Mg\n0.667321 0.832679 0.625000 Mg\n0.337313 0.162687 0.391049 Mg\n0.337313 0.162687 0.858951 Mg\n0.337313 0.674627 0.391049 Mg\n0.337313 0.674627 0.858951 Mg\n0.825373 0.162687 0.391049 Mg\n0.825373 0.162687 0.858951 Mg\n0.833333 0.666667 0.371067 Mg\n0.833333 0.666667 0.878933 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Hf",
"Mg"
],
"chemical_system": "Ba-Hf-Mg",
"density": 2.7442125402819393,
"density_atomic": 0.040302055547257735,
"volume": 397.00208296419476,
"volume_molar": 14.94251516014737,
"formula_full": "Ba1 Hf1 Mg14",
"formula_reduced": "BaHfMg14",
"formula_anonymous": "ABC14",
"energy": -32.38321742,
"energy_per_atom": -2.02395108875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.38321742,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.882000Z",
"spacegroup": 187
},
{
"id": "mp-1026548",
"created_at": "2022-09-04T14:41:29.194168Z",
"structure_string": "Ba1 Hf1 Mg14\n1.0\n6.590472 -0.005826 0.000000\n-3.300282 5.716255 0.000000\n0.000000 0.000000 10.484140\nBa Hf Mg\n1 1 14\ndirect\n0.163057 0.331528 0.125000 Ba\n0.187378 0.843689 0.125000 Hf\n0.167860 0.333930 0.625000 Mg\n0.164137 0.832068 0.625000 Mg\n0.663881 0.330826 0.125000 Mg\n0.666737 0.336718 0.625000 Mg\n0.663881 0.833055 0.125000 Mg\n0.666737 0.830018 0.625000 Mg\n0.335733 0.155780 0.385609 Mg\n0.335733 0.155780 0.864391 Mg\n0.335733 0.679954 0.385609 Mg\n0.335733 0.679954 0.864391 Mg\n0.818884 0.159442 0.389706 Mg\n0.818884 0.159442 0.860294 Mg\n0.837816 0.668908 0.369905 Mg\n0.837816 0.668908 0.880096 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Hf",
"Mg"
],
"chemical_system": "Ba-Hf-Mg",
"density": 2.7597600052333244,
"density_atomic": 0.04053038873460823,
"volume": 394.7655203794743,
"volume_molar": 14.858334568249019,
"formula_full": "Ba1 Hf1 Mg14",
"formula_reduced": "BaHfMg14",
"formula_anonymous": "ABC14",
"energy": -32.33496786,
"energy_per_atom": -2.02093549125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.33496786,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.933000Z",
"spacegroup": 38
},
{
"id": "mp-1100158",
"created_at": "2022-09-04T14:47:02.949099Z",
"structure_string": "Ba1 Hf1 Mg6\n1.0\n3.365120 -5.835141 0.000000\n3.365120 5.835141 0.000000\n0.000000 0.000000 5.368395\nBa Hf Mg\n1 1 6\ndirect\n0.166514 0.833486 0.000000 Ba\n0.345666 0.654334 0.500000 Hf\n0.179840 0.350737 0.000000 Mg\n0.649263 0.820160 0.000000 Mg\n0.666077 0.333923 0.000000 Mg\n0.340967 0.184003 0.500000 Mg\n0.815997 0.659033 0.500000 Mg\n0.835676 0.164324 0.500000 Mg\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ba",
"Hf",
"Mg"
],
"chemical_system": "Ba-Hf-Mg",
"density": 3.6360742720416406,
"density_atomic": 0.037945791633202705,
"volume": 210.82706818534183,
"volume_molar": 15.870378507878078,
"formula_full": "Ba1 Hf1 Mg6",
"formula_reduced": "BaHfMg6",
"formula_anonymous": "ABC6",
"energy": -19.5507472,
"energy_per_atom": -2.4438434,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.5507472,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.89e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.334000Z",
"spacegroup": 38
},
{
"id": "mp-1016652",
"created_at": "2022-09-04T14:40:29.220191Z",
"structure_string": "Ba1 Hf1 Mg6\n1.0\n6.700585 0.000000 0.000000\n0.000000 6.700585 0.000000\n0.000000 0.000000 4.766527\nBa Hf Mg\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Hf\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.220858 0.779142 0.000000 Mg\n0.779142 0.220858 0.000000 Mg\n0.220858 0.220858 0.000000 Mg\n0.779142 0.779142 0.000000 Mg\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ba",
"Hf",
"Mg"
],
"chemical_system": "Ba-Hf-Mg",
"density": 3.58204977292284,
"density_atomic": 0.03738199611273906,
"volume": 214.00676346637772,
"volume_molar": 16.109735664831902,
"formula_full": "Ba1 Hf1 Mg6",
"formula_reduced": "BaHfMg6",
"formula_anonymous": "ABC6",
"energy": -20.16819625,
"energy_per_atom": -2.52102453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.16819625,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0143565,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.058000Z",
"spacegroup": 123
},
{
"id": "mp-631500",
"created_at": "2022-09-04T14:47:40.539994Z",
"structure_string": "Ba1 Hf1 Mg2\n1.0\n0.000000 3.873669 3.873669\n3.873669 0.000000 3.873669\n3.873669 3.873669 0.000000\nBa Hf Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Hf\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Hf",
"Mg"
],
"chemical_system": "Ba-Hf-Mg",
"density": 5.205496076757697,
"density_atomic": 0.03440824100376305,
"volume": 116.25122015282736,
"volume_molar": 17.502030282051876,
"formula_full": "Ba1 Hf1 Mg2",
"formula_reduced": "BaHfMg2",
"formula_anonymous": "ABC2",
"energy": -12.79160825,
"energy_per_atom": -3.1979020625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.79160825,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.225000Z",
"spacegroup": 216
},
{
"id": "mp-1033337",
"created_at": "2022-09-04T14:41:50.374741Z",
"structure_string": "Ba1 Hf1 Mg6 O8\n1.0\n9.027723 0.000000 -0.000000\n-0.000000 4.700292 -0.000000\n0.000000 0.000000 4.700292\nBa Hf Mg O\n1 1 6 8\ndirect\n0.000000 -0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Hf\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.272678 -0.000000 0.500000 Mg\n0.727322 0.000000 0.500000 Mg\n0.272678 0.500000 -0.000000 Mg\n0.727322 0.500000 0.000000 Mg\n0.283980 0.000000 0.000000 O\n0.716020 -0.000000 -0.000000 O\n0.247885 0.500000 0.500000 O\n0.752115 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ba",
"Hf",
"Mg",
"O"
],
"chemical_system": "Ba-Hf-Mg-O",
"density": 4.909189003573697,
"density_atomic": 0.08022174045801085,
"volume": 199.44718113383016,
"volume_molar": 7.506868743582135,
"formula_full": "Ba1 Hf1 Mg6 O8",
"formula_reduced": "BaHfMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -101.6762299,
"energy_per_atom": -6.35476436875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.1802299,
"band_gap": 1.0908000000000009,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.3649466,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.910000Z",
"spacegroup": 123
},
{
"id": "mp-1033897",
"created_at": "2022-09-04T14:44:00.296427Z",
"structure_string": "Ba1 Hf1 Mg14 O16\n1.0\n8.861360 0.000000 0.000000\n0.000000 8.919970 0.000000\n0.000000 0.000000 4.564007\nBa Hf Mg O\n1 1 14 16\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.000000 Hf\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.253512 0.500000 Mg\n0.000000 0.746488 0.500000 Mg\n0.500000 0.251094 0.500000 Mg\n0.500000 0.748906 0.500000 Mg\n0.266809 0.000000 0.500000 Mg\n0.259254 0.500000 0.500000 Mg\n0.733191 0.000000 0.500000 Mg\n0.740746 0.500000 0.500000 Mg\n0.267165 0.251782 0.000000 Mg\n0.267165 0.748218 0.000000 Mg\n0.732835 0.251782 -0.000000 Mg\n0.732835 0.748218 -0.000000 Mg\n0.281511 0.000000 0.000000 O\n0.255567 0.500000 -0.000000 O\n0.718489 0.000000 -0.000000 O\n0.744433 0.500000 0.000000 O\n0.250350 0.248981 0.500000 O\n0.250350 0.751019 0.500000 O\n0.749650 0.248981 0.500000 O\n0.749650 0.751019 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 0.274978 0.000000 O\n0.000000 0.725022 0.000000 O\n0.500000 0.258541 0.000000 O\n0.500000 0.741459 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ba",
"Hf",
"Mg",
"O"
],
"chemical_system": "Ba-Hf-Mg-O",
"density": 4.198273387936563,
"density_atomic": 0.08870332557251195,
"volume": 360.75310360084626,
"volume_molar": 6.789081154659872,
"formula_full": "Ba1 Hf1 Mg14 O16",
"formula_reduced": "BaHfMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -201.85221241,
"energy_per_atom": -6.3078816378125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.86021241,
"band_gap": 0.0998000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.1169811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.484000Z",
"spacegroup": 47
},
{
"id": "mp-1033883",
"created_at": "2022-09-04T14:48:01.847854Z",
"structure_string": "Ba1 Hf1 Mg14 O16\n1.0\n8.849902 0.000000 0.000000\n0.000000 8.849902 0.000000\n0.000000 0.000000 4.557399\nBa Hf Mg O\n1 1 14 16\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Hf\n-0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.263132 0.500000 Mg\n-0.000000 0.736868 0.500000 Mg\n0.500000 0.243748 0.500000 Mg\n0.500000 0.756252 0.500000 Mg\n0.263132 -0.000000 0.500000 Mg\n0.243748 0.500000 0.500000 Mg\n0.736868 -0.000000 0.500000 Mg\n0.756252 0.500000 0.500000 Mg\n0.251629 0.251629 0.000000 Mg\n0.251629 0.748371 -0.000000 Mg\n0.748371 0.251629 0.000000 Mg\n0.748371 0.748371 -0.000000 Mg\n0.281076 -0.000000 -0.000000 O\n0.254824 0.500000 -0.000000 O\n0.718924 -0.000000 -0.000000 O\n0.745176 0.500000 0.000000 O\n0.249192 0.249192 0.500000 O\n0.249192 0.750808 0.500000 O\n0.750808 0.249192 0.500000 O\n0.750808 0.750808 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\n-0.000000 0.281076 0.000000 O\n-0.000000 0.718924 -0.000000 O\n0.500000 0.254824 -0.000000 O\n0.500000 0.745176 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ba",
"Hf",
"Mg",
"O"
],
"chemical_system": "Ba-Hf-Mg-O",
"density": 4.2431346756575365,
"density_atomic": 0.08965117842596118,
"volume": 356.9389779569639,
"volume_molar": 6.717302399960544,
"formula_full": "Ba1 Hf1 Mg14 O16",
"formula_reduced": "BaHfMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -201.86629756,
"energy_per_atom": -6.30832179875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.87429756,
"band_gap": 5.248899999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.9962509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.942000Z",
"spacegroup": 123
}
]
}