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=-formula_full&page=11465",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_full&page=11463",
"results": [
{
"id": "mp-543034",
"created_at": "2022-09-04T14:41:45.505165Z",
"structure_string": "Ba3 Zn6 Si4 Te1 O20\n1.0\n5.838862 8.091432 0.000000\n-5.838862 8.091432 0.000000\n0.000000 1.552168 4.971907\nBa Zn Si Te O\n3 6 4 1 20\ndirect\n0.787018 0.787018 0.747496 Ba\n0.212982 0.212982 0.252504 Ba\n0.500000 0.500000 0.000000 Ba\n0.156133 0.843867 0.500000 Zn\n0.843867 0.156133 0.500000 Zn\n0.364201 0.923280 0.827632 Zn\n0.076720 0.635799 0.172368 Zn\n0.635799 0.076720 0.172368 Zn\n0.923280 0.364201 0.827632 Zn\n0.519414 0.780602 0.341675 Si\n0.219398 0.480586 0.658325 Si\n0.480586 0.219398 0.658325 Si\n0.780602 0.519414 0.341675 Si\n0.000000 0.000000 0.000000 Te\n0.616819 0.884062 0.341374 O\n0.115938 0.383181 0.658626 O\n0.383181 0.115938 0.658626 O\n0.884062 0.616819 0.341374 O\n0.365545 0.815050 0.550674 O\n0.184950 0.634455 0.449326 O\n0.634455 0.184950 0.449326 O\n0.815050 0.365545 0.550674 O\n0.505445 0.777248 0.036130 O\n0.222752 0.494555 0.963870 O\n0.494555 0.222752 0.963870 O\n0.777248 0.505445 0.036130 O\n0.929930 0.929930 0.366955 O\n0.070070 0.070070 0.633045 O\n0.189011 0.952968 0.107081 O\n0.047032 0.810989 0.892919 O\n0.810989 0.047032 0.892919 O\n0.952968 0.189011 0.107081 O\n0.610045 0.610045 0.463607 O\n0.389955 0.389955 0.536393 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Ba",
"Zn",
"Si",
"Te",
"O"
],
"chemical_system": "Ba-O-Si-Te-Zn",
"density": 4.822509319491431,
"density_atomic": 0.07237229174351915,
"volume": 469.79305450894,
"volume_molar": 8.321058536244674,
"formula_full": "Ba3 Zn6 Si4 Te1 O20",
"formula_reduced": "Ba3Zn6Si4TeO20",
"formula_anonymous": "AB3C4D6E20",
"energy": -226.43982787,
"energy_per_atom": -6.659994937352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.69982787,
"band_gap": 2.6456000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.337000Z",
"spacegroup": 12
},
{
"id": "mp-1190416",
"created_at": "2022-09-04T14:46:14.678245Z",
"structure_string": "Ba3 Zn3 Te1 P2 O14\n1.0\n4.306690 -7.459406 0.000000\n4.306690 7.459406 0.000000\n0.000000 0.000000 5.355321\nBa Zn Te P O\n3 3 1 2 14\ndirect\n0.563958 0.000000 0.000000 Ba\n0.436042 0.436042 0.000000 Ba\n0.000000 0.563958 0.000000 Ba\n0.764984 0.764984 0.500000 Zn\n0.000000 0.235016 0.500000 Zn\n0.235016 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Te\n0.333333 0.666667 0.465048 P\n0.666667 0.333333 0.534952 P\n0.333333 0.666667 0.753610 O\n0.666667 0.333333 0.246390 O\n0.902891 0.783459 0.207327 O\n0.880568 0.097109 0.207327 O\n0.216541 0.119432 0.207327 O\n0.119432 0.216541 0.792673 O\n0.097109 0.880568 0.792673 O\n0.783459 0.902891 0.792673 O\n0.517811 0.706362 0.354727 O\n0.188551 0.482189 0.354727 O\n0.293638 0.811449 0.354727 O\n0.811449 0.293638 0.645273 O\n0.482189 0.188551 0.645273 O\n0.706362 0.517811 0.645273 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Ba",
"Zn",
"Te",
"P",
"O"
],
"chemical_system": "Ba-O-P-Te-Zn",
"density": 4.930933670301451,
"density_atomic": 0.06684431469698315,
"volume": 344.0831146861626,
"volume_molar": 9.009204129475194,
"formula_full": "Ba3 Zn3 Te1 P2 O14",
"formula_reduced": "Ba3Zn3Te(PO7)2",
"formula_anonymous": "AB2C3D3E14",
"energy": -153.26457489,
"energy_per_atom": -6.663677169130435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.64657489,
"band_gap": 2.8907000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000976,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.210000Z",
"spacegroup": 150
},
{
"id": "mp-4236",
"created_at": "2022-09-04T14:40:22.623227Z",
"structure_string": "Ba3 Zn3 O6\n1.0\n2.986150 -5.172164 0.000000\n2.986150 5.172164 0.000000\n0.000000 0.000000 6.826996\nBa Zn O\n3 3 6\ndirect\n0.653959 0.000000 0.833333 Ba\n0.000000 0.653959 0.166667 Ba\n0.346041 0.346041 0.500000 Ba\n0.415945 0.415945 0.000000 Zn\n0.000000 0.584055 0.666667 Zn\n0.584055 0.000000 0.333333 Zn\n0.123916 0.421197 0.876173 O\n0.578803 0.702719 0.209506 O\n0.297281 0.876084 0.542840 O\n0.702719 0.578803 0.790494 O\n0.421197 0.123916 0.123827 O\n0.876084 0.297281 0.457160 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"O"
],
"chemical_system": "Ba-O-Zn",
"density": 5.545034865472373,
"density_atomic": 0.05690333174377586,
"volume": 210.8839611366442,
"volume_molar": 10.583107483260338,
"formula_full": "Ba3 Zn3 O6",
"formula_reduced": "BaZnO2",
"formula_anonymous": "ABC2",
"energy": -67.60898398,
"energy_per_atom": -5.6340819983333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.48698397999999,
"band_gap": 2.2724,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003249,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.203000Z",
"spacegroup": 152
},
{
"id": "mp-1079622",
"created_at": "2022-09-04T14:41:36.914742Z",
"structure_string": "Ba3 Zn2 As4\n1.0\n2.270665 8.539120 0.000000\n-2.270665 8.539120 0.000000\n0.000000 2.871566 6.731039\nBa Zn As\n3 2 4\ndirect\n0.143403 0.143403 0.416857 Ba\n0.856597 0.856597 0.583143 Ba\n0.000000 0.000000 0.000000 Ba\n0.328257 0.328257 0.962814 Zn\n0.671743 0.671743 0.037186 Zn\n0.206454 0.206454 0.833920 As\n0.793546 0.793546 0.166080 As\n0.488658 0.488658 0.680587 As\n0.511342 0.511342 0.319413 As\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"As"
],
"chemical_system": "As-Ba-Zn",
"density": 5.3596100870364225,
"density_atomic": 0.034479759217907954,
"volume": 261.022704454549,
"volume_molar": 17.465727419790813,
"formula_full": "Ba3 Zn2 As4",
"formula_reduced": "Ba3(ZnAs2)2",
"formula_anonymous": "A2B3C4",
"energy": -34.60091778,
"energy_per_atom": -3.8445464200000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.60091778,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001482,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.486000Z",
"spacegroup": 12
},
{
"id": "mp-545788",
"created_at": "2022-09-04T14:40:24.650099Z",
"structure_string": "Ba3 Zn1 N2 O1\n1.0\n4.149767 0.000000 0.000000\n0.000000 4.149767 0.000000\n0.000000 0.000000 9.292831\nBa Zn N O\n3 1 2 1\ndirect\n0.000000 0.000000 0.217885 Ba\n0.000000 0.000000 0.782115 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Zn\n0.500000 0.500000 0.800540 N\n0.500000 0.500000 0.199460 N\n0.000000 0.000000 0.500000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"N",
"O"
],
"chemical_system": "Ba-N-O-Zn",
"density": 5.410370319041467,
"density_atomic": 0.043742396752333185,
"volume": 160.02781099612758,
"volume_molar": 13.767285761905088,
"formula_full": "Ba3 Zn1 N2 O1",
"formula_reduced": "Ba3ZnN2O",
"formula_anonymous": "ABC2D3",
"energy": -37.0712143,
"energy_per_atom": -5.295887757142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.6622143,
"band_gap": 0.4216000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021834,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.228000Z",
"spacegroup": 123
},
{
"id": "mp-8261",
"created_at": "2022-09-04T14:39:09.810770Z",
"structure_string": "Ba3 Yb4 O9\n1.0\n8.483437 -3.119075 0.000000\n8.483437 3.119075 0.000000\n7.336658 0.000000 5.279279\nBa Yb O\n3 4 9\ndirect\n0.009160 0.009160 0.009160 Ba\n0.175720 0.175720 0.175720 Ba\n0.585262 0.585262 0.585262 Ba\n0.434393 0.434393 0.434393 Yb\n0.873828 0.873828 0.873828 Yb\n0.752053 0.752053 0.752053 Yb\n0.313108 0.313108 0.313108 Yb\n0.618564 0.443916 0.058226 O\n0.058226 0.618564 0.443916 O\n0.443916 0.058226 0.618564 O\n0.733427 0.577975 0.135437 O\n0.135437 0.733427 0.577975 O\n0.577975 0.135437 0.733427 O\n0.590543 0.020545 0.167341 O\n0.020545 0.167341 0.590543 O\n0.167341 0.590543 0.020545 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Yb",
"O"
],
"chemical_system": "Ba-O-Yb",
"density": 7.418371893332356,
"density_atomic": 0.057268751590277465,
"volume": 279.3844733070159,
"volume_molar": 10.515578902583206,
"formula_full": "Ba3 Yb4 O9",
"formula_reduced": "Ba3Yb4O9",
"formula_anonymous": "A3B4C9",
"energy": -100.71628518,
"energy_per_atom": -6.29476782375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.53328518,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2164935,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.404000Z",
"spacegroup": 146
},
{
"id": "mp-1102819",
"created_at": "2022-09-04T14:46:26.634034Z",
"structure_string": "Ba3 Yb2 Te1 O5\n1.0\n4.347126 0.000000 0.000000\n0.000000 4.347126 0.000000\n0.000000 0.000000 13.023461\nBa Yb Te O\n3 2 1 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.681017 Ba\n0.000000 0.000000 0.318983 Ba\n0.500000 0.500000 0.832873 Yb\n0.500000 0.500000 0.167127 Yb\n0.500000 0.500000 0.500000 Te\n0.500000 0.000000 0.794467 O\n0.000000 0.500000 0.794467 O\n0.500000 0.000000 0.205533 O\n0.000000 0.500000 0.205533 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Ba",
"Yb",
"Te",
"O"
],
"chemical_system": "Ba-O-Te-Yb",
"density": 6.515407296614878,
"density_atomic": 0.04469529569346059,
"volume": 246.1109123305212,
"volume_molar": 13.473768696603802,
"formula_full": "Ba3 Yb2 Te1 O5",
"formula_reduced": "Ba3Yb2TeO5",
"formula_anonymous": "AB2C3D5",
"energy": -66.40490518,
"energy_per_atom": -6.036809561818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.54790518000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8033816,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.798000Z",
"spacegroup": 123
},
{
"id": "mp-1206015",
"created_at": "2022-09-04T14:43:58.098249Z",
"structure_string": "Ba3 Yb1 F6\n1.0\n1.939817 3.512337 -6.617361\n-3.583191 -6.280715 3.850504\n-4.095595 6.289205 -2.251987\nBa Yb F\n3 1 6\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Yb\n0.700830 0.922482 0.312766 F\n0.299170 0.077518 0.687234 F\n0.644433 0.736862 0.801536 F\n0.355567 0.263138 0.198464 F\n0.938474 0.640210 0.906805 F\n0.061526 0.359790 0.093195 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Yb",
"F"
],
"chemical_system": "Ba-F-Yb",
"density": 5.371929139228772,
"density_atomic": 0.04628037904929401,
"volume": 216.07428904912018,
"volume_molar": 13.012297832707285,
"formula_full": "Ba3 Yb1 F6",
"formula_reduced": "Ba3YbF6",
"formula_anonymous": "AB3C6",
"energy": -55.039123700000005,
"energy_per_atom": -5.50391237,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.2671237,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0280978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.722000Z",
"spacegroup": 2
},
{
"id": "mp-1183315",
"created_at": "2022-09-04T14:40:08.585192Z",
"structure_string": "Ba3 Yb1\n1.0\n6.191065 0.000000 0.000000\n0.000000 6.191065 0.000000\n0.000000 0.000000 6.191065\nBa Yb\n3 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 Yb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Yb"
],
"chemical_system": "Ba-Yb",
"density": 4.0937796446258226,
"density_atomic": 0.016856363972492707,
"volume": 237.29910000326618,
"volume_molar": 35.726214561024634,
"formula_full": "Ba3 Yb1",
"formula_reduced": "Ba3Yb",
"formula_anonymous": "AB3",
"energy": -7.1274285,
"energy_per_atom": -1.781857125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.1274285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.022000Z",
"spacegroup": 221
},
{
"id": "mp-1183361",
"created_at": "2022-09-04T14:47:26.063344Z",
"structure_string": "Ba3 Yb1\n1.0\n-3.055472 3.055472 6.367343\n3.055472 -3.055472 6.367343\n3.055472 3.055472 -6.367343\nBa Yb\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Yb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Yb"
],
"chemical_system": "Ba-Yb",
"density": 4.085504565565678,
"density_atomic": 0.01682229087705337,
"volume": 237.7797429157668,
"volume_molar": 35.79857704288401,
"formula_full": "Ba3 Yb1",
"formula_reduced": "Ba3Yb",
"formula_anonymous": "AB3",
"energy": -7.12684207,
"energy_per_atom": -1.7817105175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.12684207,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.332000Z",
"spacegroup": 139
},
{
"id": "mp-1048252",
"created_at": "2022-09-04T14:47:22.275015Z",
"structure_string": "Ba3 Y5 Ni3 O15\n1.0\n2.901825 5.957397 0.000000\n-2.901825 5.957397 0.000000\n0.000000 3.617824 10.729586\nBa Y Ni O\n3 5 3 15\ndirect\n0.002009 0.002009 0.000310 Ba\n0.993511 0.993511 0.337114 Ba\n0.010360 0.010360 0.657914 Ba\n0.705707 0.705707 0.262446 Y\n0.710351 0.710351 0.596724 Y\n0.706815 0.706815 0.933931 Y\n0.294644 0.294644 0.070049 Y\n0.297295 0.297295 0.734157 Y\n0.485925 0.485925 0.174676 Ni\n0.500898 0.500898 0.833643 Ni\n0.492136 0.492136 0.501227 Ni\n0.412249 0.839256 0.456403 O\n0.839256 0.412249 0.456403 O\n0.409265 0.883937 0.118074 O\n0.414851 0.882488 0.783230 O\n0.610752 0.108438 0.195534 O\n0.607699 0.115923 0.563119 O\n0.589234 0.118371 0.883123 O\n0.108438 0.610752 0.195534 O\n0.115923 0.607699 0.563119 O\n0.118371 0.589234 0.883123 O\n0.883937 0.409265 0.118074 O\n0.882488 0.414851 0.783230 O\n0.503294 0.503294 0.000458 O\n0.504225 0.504225 0.332076 O\n0.503712 0.503712 0.665201 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Ni",
"O"
],
"chemical_system": "Ba-Ni-O-Y",
"density": 5.696314573312393,
"density_atomic": 0.07008621827900398,
"volume": 370.9716494689075,
"volume_molar": 8.592474965658234,
"formula_full": "Ba3 Y5 Ni3 O15",
"formula_reduced": "Ba3Y5(NiO5)3",
"formula_anonymous": "A3B3C5D15",
"energy": -202.291257,
"energy_per_atom": -7.7804329615384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.363257,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9890592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.523000Z",
"spacegroup": 8
},
{
"id": "mp-15751",
"created_at": "2022-09-04T14:42:17.098766Z",
"structure_string": "Ba3 Y4 O9\n1.0\n8.750568 -3.080364 0.000000\n8.750568 3.080364 0.000000\n7.666222 0.000000 5.223995\nBa Y O\n3 4 9\ndirect\n0.416454 0.416454 0.416454 Ba\n0.835212 0.835212 0.835212 Ba\n0.001720 0.001720 0.001720 Ba\n0.700381 0.700381 0.700381 Y\n0.262277 0.262277 0.262277 Y\n0.136864 0.136864 0.136864 Y\n0.574730 0.574730 0.574730 Y\n0.419594 0.961635 0.544057 O\n0.961635 0.544057 0.419594 O\n0.544057 0.419594 0.961635 O\n0.290448 0.877591 0.420365 O\n0.877591 0.420365 0.290448 O\n0.420365 0.290448 0.877591 O\n0.418099 0.854078 0.983496 O\n0.983496 0.418099 0.854078 O\n0.854078 0.983496 0.418099 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Y",
"O"
],
"chemical_system": "Ba-O-Y",
"density": 5.375042544212026,
"density_atomic": 0.056813160704949385,
"volume": 281.6248876399184,
"volume_molar": 10.59990446804233,
"formula_full": "Ba3 Y4 O9",
"formula_reduced": "Ba3Y4O9",
"formula_anonymous": "A3B4C9",
"energy": -132.76388038,
"energy_per_atom": -8.29774252375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.58088038,
"band_gap": 3.3201,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001271,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.520000Z",
"spacegroup": 146
}
]
}