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_anonymous&page=28",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=26",
"results": [
{
"id": "mp-1522688",
"created_at": "2022-09-04T14:41:04.830650Z",
"structure_string": "K1 Zr1 In1 W1 O6\n1.0\n0.000000 -4.105608 -4.105608\n4.105608 0.000000 -4.105608\n4.105608 -4.105608 0.000000\nK Zr In W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 -0.000000 Zr\n0.250000 0.250000 0.250000 In\n0.500000 0.500000 0.500000 W\n0.739499 0.260501 0.260501 O\n0.260501 0.739499 0.739499 O\n0.739499 0.260501 0.739499 O\n0.260501 0.739499 0.260501 O\n0.739499 0.739499 0.260501 O\n0.260501 0.260501 0.739499 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Zr",
"In",
"W",
"O"
],
"chemical_system": "In-K-O-W-Zr",
"density": 6.2983485031575706,
"density_atomic": 0.07224995176863626,
"volume": 138.40839689447384,
"volume_molar": 8.335148484644682,
"formula_full": "K1 Zr1 In1 W1 O6",
"formula_reduced": "KZrInWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.80380489000001,
"energy_per_atom": -7.980380489000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.24380489,
"band_gap": 0.4898999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.027000Z",
"spacegroup": 216
},
{
"id": "mp-1522825",
"created_at": "2022-09-04T14:39:28.745588Z",
"structure_string": "Sr1 Ca1 Ce1 Ti1 O6\n1.0\n0.000000 -4.162594 -4.162594\n4.162594 -0.000000 -4.162594\n4.162594 -4.162594 -0.000000\nSr Ca Ce Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n-0.000000 0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Ti\n0.735682 0.264318 0.264318 O\n0.264318 0.735682 0.735682 O\n0.735682 0.264318 0.735682 O\n0.264318 0.735682 0.264318 O\n0.735682 0.735682 0.264318 O\n0.264318 0.264318 0.735682 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ce",
"Ti",
"O"
],
"chemical_system": "Ca-Ce-O-Sr-Ti",
"density": 4.7389700735394875,
"density_atomic": 0.06932307882372149,
"volume": 144.25210434505578,
"volume_molar": 8.687064772921335,
"formula_full": "Sr1 Ca1 Ce1 Ti1 O6",
"formula_reduced": "SrCaCeTiO6",
"formula_anonymous": "ABCDE6",
"energy": -81.4736768,
"energy_per_atom": -8.14736768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.3516768,
"band_gap": 2.307,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.731000Z",
"spacegroup": 216
},
{
"id": "mp-1521395",
"created_at": "2022-09-04T14:47:17.672873Z",
"structure_string": "Na1 Eu1 Ti1 Bi1 O6\n1.0\n0.000000 -4.068330 -4.068330\n4.068330 -0.000000 -4.068330\n4.068330 -4.068330 -0.000000\nNa Eu Ti Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Ti\n-0.000000 -0.000000 -0.000000 Bi\n0.740235 0.259765 0.259765 O\n0.259765 0.740235 0.740235 O\n0.740235 0.259765 0.740235 O\n0.259765 0.740235 0.259765 O\n0.740235 0.740235 0.259765 O\n0.259765 0.259765 0.740235 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Eu",
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-Eu-Na-O-Ti",
"density": 6.507856498935707,
"density_atomic": 0.07425427886960213,
"volume": 134.67237379762304,
"volume_molar": 8.110159914926216,
"formula_full": "Na1 Eu1 Ti1 Bi1 O6",
"formula_reduced": "NaEuTiBiO6",
"formula_anonymous": "ABCDE6",
"energy": -77.64576852,
"energy_per_atom": -7.764576852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.52376852,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7109448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.732000Z",
"spacegroup": 216
},
{
"id": "mp-735046",
"created_at": "2022-09-04T14:47:37.229274Z",
"structure_string": "K8 V8 P8 H8 O48\n1.0\n6.811908 0.000000 0.000000\n0.000000 9.268022 0.000000\n0.000000 0.000000 17.338499\nK V P H O\n8 8 8 8 48\ndirect\n0.773990 0.813906 0.397260 K\n0.273990 0.686094 0.602740 K\n0.226010 0.313906 0.102740 K\n0.726010 0.186094 0.897260 K\n0.226010 0.186094 0.602740 K\n0.726010 0.313906 0.397260 K\n0.773990 0.686094 0.897260 K\n0.273990 0.813906 0.102740 K\n0.522888 0.947129 0.740488 V\n0.022888 0.552871 0.259512 V\n0.477112 0.447129 0.759512 V\n0.977112 0.052871 0.240488 V\n0.477112 0.052871 0.259512 V\n0.977112 0.447129 0.740488 V\n0.522888 0.552871 0.240488 V\n0.022888 0.947129 0.759512 V\n0.304438 0.890048 0.904874 P\n0.804438 0.609952 0.095126 P\n0.695562 0.390048 0.595126 P\n0.195562 0.109952 0.404874 P\n0.695562 0.109952 0.095126 P\n0.195562 0.390048 0.904874 P\n0.304438 0.609952 0.404874 P\n0.804438 0.890048 0.595126 P\n0.209903 0.106851 0.953668 H\n0.709903 0.393149 0.046332 H\n0.790097 0.606851 0.546332 H\n0.290097 0.893149 0.453668 H\n0.790097 0.893149 0.046332 H\n0.290097 0.606851 0.953668 H\n0.209903 0.393149 0.453668 H\n0.709903 0.106851 0.546332 H\n0.373565 0.755569 0.946736 O\n0.873565 0.744431 0.053264 O\n0.626435 0.255569 0.553264 O\n0.126435 0.244431 0.446736 O\n0.626435 0.244431 0.053264 O\n0.126435 0.255569 0.946736 O\n0.373565 0.744431 0.446736 O\n0.873565 0.755569 0.553264 O\n0.260841 0.005657 0.969488 O\n0.760841 0.494343 0.030512 O\n0.739159 0.505657 0.530512 O\n0.239159 0.994343 0.469488 O\n0.739159 0.994343 0.030512 O\n0.239159 0.505657 0.969488 O\n0.260841 0.494343 0.469488 O\n0.760841 0.005657 0.530512 O\n0.612350 0.864282 0.642763 O\n0.112350 0.635718 0.357237 O\n0.387650 0.364282 0.857237 O\n0.887650 0.135718 0.142763 O\n0.387650 0.135718 0.357237 O\n0.887650 0.364282 0.642763 O\n0.612350 0.635718 0.142763 O\n0.112350 0.864282 0.857237 O\n0.966416 0.954016 0.648432 O\n0.466416 0.545984 0.351568 O\n0.033584 0.454016 0.851568 O\n0.533584 0.045984 0.148432 O\n0.033584 0.045984 0.351568 O\n0.533584 0.454016 0.648432 O\n0.966416 0.545984 0.148432 O\n0.466416 0.954016 0.851568 O\n0.471629 0.879922 0.277274 O\n0.971629 0.620078 0.722726 O\n0.528371 0.379922 0.222726 O\n0.028371 0.120078 0.777274 O\n0.528371 0.120078 0.722726 O\n0.028371 0.379922 0.277274 O\n0.471629 0.620078 0.777274 O\n0.971629 0.879922 0.222726 O\n0.721996 0.108660 0.277394 O\n0.221996 0.391340 0.722606 O\n0.278004 0.608660 0.222606 O\n0.778004 0.891340 0.777394 O\n0.278004 0.891340 0.722606 O\n0.778004 0.608660 0.277394 O\n0.721996 0.391340 0.777394 O\n0.221996 0.108660 0.222606 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"K",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P-V",
"density": 2.6458420412561536,
"density_atomic": 0.07308405897180227,
"volume": 1094.6299524889016,
"volume_molar": 8.240019567500347,
"formula_full": "K8 V8 P8 H8 O48",
"formula_reduced": "KVPHO6",
"formula_anonymous": "ABCDE6",
"energy": -580.03024889,
"energy_per_atom": -7.250378111125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -533.45424889,
"band_gap": 2.422,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001688,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.914000Z",
"spacegroup": 61
},
{
"id": "mp-1517322",
"created_at": "2022-09-04T14:41:18.326520Z",
"structure_string": "Ca1 Nd1 Eu1 Sb1 O6\n1.0\n0.000000 -4.265878 -4.265878\n4.265878 -0.000000 -4.265878\n4.265878 -4.265878 0.000000\nCa Nd Eu Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 -0.000000 Nd\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Sb\n0.732985 0.267015 0.267015 O\n0.267015 0.732985 0.732985 O\n0.732985 0.267015 0.732985 O\n0.267015 0.732985 0.267015 O\n0.732985 0.732985 0.267015 O\n0.267015 0.267015 0.732985 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"Nd",
"Eu",
"Sb",
"O"
],
"chemical_system": "Ca-Eu-Nd-O-Sb",
"density": 5.925639727144371,
"density_atomic": 0.06440872640739445,
"volume": 155.2584650835752,
"volume_molar": 9.349883309148352,
"formula_full": "Ca1 Nd1 Eu1 Sb1 O6",
"formula_reduced": "CaNdEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -79.26936853,
"energy_per_atom": -7.926936852999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.14736853,
"band_gap": 0.2048999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.111000Z",
"spacegroup": 216
},
{
"id": "mp-1522695",
"created_at": "2022-09-04T14:41:18.511318Z",
"structure_string": "K1 Ca1 Tb1 Nb1 O6\n1.0\n0.000000 -4.240266 -4.240266\n4.240266 0.000000 -4.240266\n4.240266 -4.240266 0.000000\nK Ca Tb Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Nb\n0.763671 0.236329 0.236329 O\n0.236329 0.763671 0.763671 O\n0.763671 0.236329 0.763671 O\n0.236329 0.763671 0.236329 O\n0.763671 0.763671 0.236329 O\n0.236329 0.236329 0.763671 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ca",
"Tb",
"Nb",
"O"
],
"chemical_system": "Ca-K-Nb-O-Tb",
"density": 4.650205845712499,
"density_atomic": 0.0655829125134209,
"volume": 152.4787420496703,
"volume_molar": 9.182484475308454,
"formula_full": "K1 Ca1 Tb1 Nb1 O6",
"formula_reduced": "KCaTbNbO6",
"formula_anonymous": "ABCDE6",
"energy": -76.87538148,
"energy_per_atom": -7.687538148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.75338148,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.516000Z",
"spacegroup": 216
},
{
"id": "mp-1519616",
"created_at": "2022-09-04T14:39:20.204100Z",
"structure_string": "Ca1 Eu1 Zr1 Fe1 O6\n1.0\n-0.000000 -4.025982 -4.025982\n4.025982 0.000000 -4.025982\n4.025982 -4.025982 0.000000\nCa Eu Zr Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Fe\n0.757130 0.242870 0.242870 O\n0.242870 0.757130 0.757130 O\n0.757130 0.242870 0.757130 O\n0.242870 0.757130 0.242870 O\n0.757130 0.757130 0.242870 O\n0.242870 0.242870 0.757130 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"Eu",
"Zr",
"Fe",
"O"
],
"chemical_system": "Ca-Eu-Fe-O-Zr",
"density": 5.536051031375938,
"density_atomic": 0.07662218242440896,
"volume": 130.51050862281852,
"volume_molar": 7.859526535858068,
"formula_full": "Ca1 Eu1 Zr1 Fe1 O6",
"formula_reduced": "CaEuZrFeO6",
"formula_anonymous": "ABCDE6",
"energy": -87.92760944,
"energy_per_atom": -8.792760944,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.54960943999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.620000Z",
"spacegroup": 216
},
{
"id": "mp-1522366",
"created_at": "2022-09-04T14:47:01.683789Z",
"structure_string": "Eu4 Zr4 Fe4 Bi4 O24\n1.0\n9.445514 0.000000 0.000000\n0.000000 9.926521 0.000000\n0.000000 0.000000 9.055897\nEu Zr Fe Bi O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.000000 Eu\n0.000000 0.500000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.249351 0.250079 0.249178 Zr\n0.750649 0.749921 0.249178 Zr\n0.750649 0.250079 0.750822 Zr\n0.249351 0.749921 0.750822 Zr\n0.750439 0.749640 0.750360 Fe\n0.249561 0.250360 0.750360 Fe\n0.249561 0.749640 0.249640 Fe\n0.750439 0.250360 0.249640 Fe\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.003490 0.195217 0.291987 O\n0.996510 0.804783 0.291987 O\n0.996510 0.195217 0.708013 O\n0.003490 0.804783 0.708013 O\n0.292238 0.005619 0.195336 O\n0.292238 0.994381 0.804664 O\n0.707762 0.994381 0.195336 O\n0.707762 0.005619 0.804664 O\n0.195113 0.290876 0.002459 O\n0.804887 0.290876 -0.002459 O\n0.195113 0.709124 -0.002459 O\n0.804887 0.709124 0.002459 O\n0.498141 0.305956 0.207651 O\n0.501859 0.694044 0.207651 O\n0.501859 0.305956 0.792349 O\n0.498141 0.694044 0.792349 O\n0.207854 0.493864 0.306143 O\n0.207854 0.506136 0.693857 O\n0.792146 0.506136 0.306143 O\n0.792146 0.493864 0.693857 O\n0.306014 0.206908 0.498729 O\n0.693986 0.206908 0.501271 O\n0.306014 0.793092 0.501271 O\n0.693986 0.793092 0.498729 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Eu",
"Zr",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Eu-Fe-O-Zr",
"density": 4.724968720539955,
"density_atomic": 0.04710921367752966,
"volume": 849.0908015108594,
"volume_molar": 12.783360811799039,
"formula_full": "Eu4 Zr4 Fe4 Bi4 O24",
"formula_reduced": "EuZrFeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -300.64781928,
"energy_per_atom": -7.5161954820000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.13581928,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.4572599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.807000Z",
"spacegroup": 16
},
{
"id": "mp-1522244",
"created_at": "2022-09-04T14:39:20.334200Z",
"structure_string": "Ba4 Sr4 Tb4 Hf4 O24\n1.0\n8.560425 0.000000 0.000000\n0.000000 8.567221 0.000000\n0.000000 0.000000 8.555409\nBa Sr Tb Hf O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.252081 0.253152 0.250644 Tb\n0.747919 0.746848 0.250644 Tb\n0.747919 0.253152 0.749356 Tb\n0.252081 0.746848 0.749356 Tb\n0.748421 0.745968 0.749774 Hf\n0.251579 0.254032 0.749774 Hf\n0.251579 0.745968 0.250226 Hf\n0.748421 0.254032 0.250226 Hf\n0.989270 0.224836 0.276708 O\n0.010730 0.775164 0.276708 O\n0.010730 0.224836 0.723292 O\n0.989270 0.775164 0.723292 O\n0.273455 0.988695 0.224067 O\n0.273455 0.011305 0.775933 O\n0.726545 0.011305 0.224067 O\n0.726545 0.988695 0.775933 O\n0.215891 0.283659 0.989053 O\n0.784110 0.283659 0.010947 O\n0.215891 0.716341 0.010947 O\n0.784110 0.716341 0.989053 O\n0.510988 0.289788 0.213702 O\n0.489012 0.710212 0.213702 O\n0.489012 0.289788 0.786298 O\n0.510988 0.710212 0.786298 O\n0.214547 0.510130 0.292008 O\n0.214547 0.489870 0.707992 O\n0.785453 0.489870 0.292008 O\n0.785453 0.510130 0.707992 O\n0.290621 0.218461 0.511230 O\n0.709379 0.218461 0.488770 O\n0.290621 0.781539 0.488770 O\n0.709379 0.781539 0.511230 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Tb",
"Hf",
"O"
],
"chemical_system": "Ba-Hf-O-Sr-Tb",
"density": 6.969403798923241,
"density_atomic": 0.06375054741035746,
"volume": 627.4455926240604,
"volume_molar": 9.446414195059274,
"formula_full": "Ba4 Sr4 Tb4 Hf4 O24",
"formula_reduced": "BaSrTbHfO6",
"formula_anonymous": "ABCDE6",
"energy": -329.8900691900001,
"energy_per_atom": -8.247251729750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.40206919,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.918000Z",
"spacegroup": 16
},
{
"id": "mp-1522436",
"created_at": "2022-09-04T14:39:20.520929Z",
"structure_string": "Ba2 Sr2 Eu2 Bi2 O12\n1.0\n6.107934 0.004109 0.007533\n0.009303 6.225731 -0.010658\n0.017647 -0.007805 8.709119\nBa Sr Eu Bi O\n2 2 2 2 12\ndirect\n0.990546 0.040106 0.249712 Ba\n0.009454 0.959894 0.750288 Ba\n0.511664 0.547345 0.250942 Sr\n0.488336 0.452655 0.749058 Sr\n0.500000 0.000000 0.000000 Eu\n-0.000000 0.500000 0.500000 Eu\n-0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.201633 0.221434 0.956065 O\n0.306888 0.714228 0.547004 O\n0.798367 0.778566 0.043935 O\n0.693112 0.285772 0.452996 O\n0.284518 0.696079 0.950989 O\n0.220331 0.204330 0.540656 O\n0.715482 0.303921 0.049011 O\n0.779669 0.795670 0.459344 O\n0.426053 0.963287 0.259305 O\n0.094079 0.485071 0.239883 O\n0.573947 0.036713 0.740695 O\n0.905921 0.514929 0.760117 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Eu",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Eu-O-Sr",
"density": 6.838097537619102,
"density_atomic": 0.060391146338712266,
"volume": 331.174372611296,
"volume_molar": 9.971893439849566,
"formula_full": "Ba2 Sr2 Eu2 Bi2 O12",
"formula_reduced": "BaSrEuBiO6",
"formula_anonymous": "ABCDE6",
"energy": -146.98220165,
"energy_per_atom": -7.3491100825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.73820165,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9981962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.127000Z",
"spacegroup": 2
},
{
"id": "mp-1518025",
"created_at": "2022-09-04T14:40:11.883811Z",
"structure_string": "Ba2 Ca2 In2 Bi2 O12\n1.0\n5.928331 0.008469 0.006029\n0.010759 6.004407 -0.007649\n0.008647 -0.010638 8.425292\nBa Ca In Bi O\n2 2 2 2 12\ndirect\n0.995013 0.034464 0.250443 Ba\n0.004987 0.965536 0.749557 Ba\n0.511788 0.546336 0.250057 Ca\n0.488212 0.453664 0.749943 Ca\n0.500000 -0.000000 -0.000000 In\n0.000000 0.500000 0.500000 In\n0.000000 0.500000 -0.000000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.212753 0.218742 0.958285 O\n0.305212 0.703734 0.553999 O\n0.787247 0.781258 0.041715 O\n0.694788 0.296266 0.446001 O\n0.295123 0.698425 0.943372 O\n0.215342 0.214190 0.537476 O\n0.704877 0.301575 0.056628 O\n0.784658 0.785810 0.462524 O\n0.433359 0.941343 0.252061 O\n0.108183 0.495725 0.246571 O\n0.566641 0.058657 0.747939 O\n0.891817 0.504275 0.753429 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"In",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-In-O",
"density": 6.613227823166934,
"density_atomic": 0.0666875455129466,
"volume": 299.90607460754774,
"volume_molar": 9.030382980328572,
"formula_full": "Ba2 Ca2 In2 Bi2 O12",
"formula_reduced": "BaCaInBiO6",
"formula_anonymous": "ABCDE6",
"energy": -126.26862928,
"energy_per_atom": -6.313431464,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.02462928,
"band_gap": 0.8218999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.107000Z",
"spacegroup": 2
},
{
"id": "mp-1521141",
"created_at": "2022-09-04T14:48:02.105239Z",
"structure_string": "Na1 Ca1 Hf1 Nb1 O6\n1.0\n-0.000000 -4.057222 -4.057222\n4.057222 -0.000000 -4.057222\n4.057222 -4.057222 0.000000\nNa Ca Hf Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.746352 0.253648 0.253648 O\n0.253648 0.746352 0.746352 O\n0.746352 0.253648 0.746352 O\n0.253648 0.746352 0.253648 O\n0.746352 0.746352 0.253648 O\n0.253648 0.253648 0.746352 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Hf",
"Nb",
"O"
],
"chemical_system": "Ca-Hf-Na-Nb-O",
"density": 5.351384323438134,
"density_atomic": 0.07486583781403919,
"volume": 133.57227130536103,
"volume_molar": 8.043910194337931,
"formula_full": "Na1 Ca1 Hf1 Nb1 O6",
"formula_reduced": "NaCaHfNbO6",
"formula_anonymous": "ABCDE6",
"energy": -85.54760351,
"energy_per_atom": -8.554760351,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.42560351,
"band_gap": 2.41,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.406000Z",
"spacegroup": 216
}
]
}