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=58",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=56",
"results": [
{
"id": "mp-1227377",
"created_at": "2022-09-04T14:40:43.448669Z",
"structure_string": "Ba1 Sr1 Zn1 W1 O6\n1.0\n0.000000 4.082095 4.082095\n4.082095 0.000000 4.082095\n4.082095 4.082095 0.000000\nBa Sr Zn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 W\n0.760431 0.239569 0.239569 O\n0.760431 0.760431 0.239569 O\n0.239569 0.760431 0.239569 O\n0.239569 0.239569 0.760431 O\n0.760431 0.239569 0.760431 O\n0.239569 0.760431 0.760431 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Zn",
"W",
"O"
],
"chemical_system": "Ba-O-Sr-W-Zn",
"density": 6.95971095948382,
"density_atomic": 0.07350564311521908,
"volume": 136.043976709722,
"volume_molar": 8.192759772961075,
"formula_full": "Ba1 Sr1 Zn1 W1 O6",
"formula_reduced": "BaSrZnWO6",
"formula_anonymous": "ABCDE6",
"energy": -74.04675105,
"energy_per_atom": -7.404675105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.48675105,
"band_gap": 3.3966000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.019000Z",
"spacegroup": 216
},
{
"id": "mp-1521407",
"created_at": "2022-09-04T14:48:25.135054Z",
"structure_string": "Na1 Ca1 La1 Se1 O6\n1.0\n-0.000000 -4.005764 -4.005764\n4.005764 0.000000 -4.005764\n4.005764 -4.005764 0.000000\nNa Ca La Se O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n-0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Se\n0.725443 0.274557 0.274557 O\n0.274557 0.725443 0.725443 O\n0.725443 0.274557 0.725443 O\n0.274557 0.725443 0.274557 O\n0.725443 0.725443 0.274557 O\n0.274557 0.274557 0.725443 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Ca",
"La",
"Se",
"O"
],
"chemical_system": "Ca-La-Na-O-Se",
"density": 4.868815448924077,
"density_atomic": 0.07778823664284805,
"volume": 128.5541417517068,
"volume_molar": 7.741711369097714,
"formula_full": "Na1 Ca1 La1 Se1 O6",
"formula_reduced": "NaCaLaSeO6",
"formula_anonymous": "ABCDE6",
"energy": -65.30927692,
"energy_per_atom": -6.530927692000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.18727692,
"band_gap": 2.4033,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:09.432000Z",
"spacegroup": 216
},
{
"id": "mp-1521819",
"created_at": "2022-09-04T14:40:55.179556Z",
"structure_string": "Nd1 Eu1 Hf1 Ti1 O6\n1.0\n0.000000 -4.031125 -4.031125\n4.031125 0.000000 -4.031125\n4.031125 -4.031125 -0.000000\nNd Eu Hf Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.745596 0.254404 0.254404 O\n0.254404 0.745596 0.745596 O\n0.745596 0.254404 0.745596 O\n0.254404 0.745596 0.254404 O\n0.745596 0.745596 0.254404 O\n0.254404 0.254404 0.745596 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Nd",
"Eu",
"Hf",
"Ti",
"O"
],
"chemical_system": "Eu-Hf-Nd-O-Ti",
"density": 7.8401020749751344,
"density_atomic": 0.07632928750995385,
"volume": 131.0113106806602,
"volume_molar": 7.88968554071027,
"formula_full": "Nd1 Eu1 Hf1 Ti1 O6",
"formula_reduced": "NdEuHfTiO6",
"formula_anonymous": "ABCDE6",
"energy": -98.04983358,
"energy_per_atom": -9.804983358,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.92783358,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.6793737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23Z",
"spacegroup": 216
},
{
"id": "mp-1516970",
"created_at": "2022-09-04T14:47:04.654159Z",
"structure_string": "K1 Pr1 Zr1 Nb1 O6\n1.0\n-0.000000 -4.124378 -4.124378\n4.124378 -0.000000 -4.124378\n4.124378 -4.124378 -0.000000\nK Pr Zr Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Zr\n-0.000000 0.000000 -0.000000 Nb\n0.754535 0.245465 0.245465 O\n0.245465 0.754535 0.754535 O\n0.754535 0.245465 0.754535 O\n0.245465 0.754535 0.245465 O\n0.754535 0.754535 0.245465 O\n0.245465 0.245465 0.754535 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Pr",
"Zr",
"Nb",
"O"
],
"chemical_system": "K-Nb-O-Pr-Zr",
"density": 5.445363092051178,
"density_atomic": 0.0712680079093124,
"volume": 140.31541351239773,
"volume_molar": 8.449991709692652,
"formula_full": "K1 Pr1 Zr1 Nb1 O6",
"formula_reduced": "KPrZrNbO6",
"formula_anonymous": "ABCDE6",
"energy": -85.92125992,
"energy_per_atom": -8.592125992,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.79925992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001966,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.346000Z",
"spacegroup": 216
},
{
"id": "mp-1521604",
"created_at": "2022-09-04T14:40:00.899268Z",
"structure_string": "Sr4 Pr4 Eu4 Sb4 O24\n1.0\n8.528504 0.000000 0.000000\n0.000000 8.523015 0.000000\n0.000000 0.000000 8.529181\nSr Pr Eu Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n-0.000000 0.500000 0.000000 Sr\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.750000 0.250000 Pr\n0.750000 0.250000 0.250000 Pr\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n-0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.750000 Sb\n0.020563 0.203295 0.287529 O\n0.979437 0.796705 0.287529 O\n0.979437 0.203295 0.712471 O\n0.020563 0.796705 0.712471 O\n0.286665 0.020193 0.204886 O\n0.286665 0.979807 0.795114 O\n0.713335 0.979807 0.204886 O\n0.713335 0.020193 0.795114 O\n0.204773 0.286284 0.020241 O\n0.795227 0.286284 0.979759 O\n0.204773 0.713716 0.979759 O\n0.795227 0.713716 0.020241 O\n0.479437 0.296705 0.212471 O\n0.520563 0.703295 0.212471 O\n0.520563 0.296705 0.787529 O\n0.479437 0.703295 0.787529 O\n0.213335 0.479807 0.295114 O\n0.213335 0.520193 0.704886 O\n0.786665 0.520193 0.295114 O\n0.786665 0.479807 0.704886 O\n0.295227 0.213716 0.479759 O\n0.704773 0.213716 0.520241 O\n0.295227 0.786284 0.520241 O\n0.704773 0.786284 0.479759 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Pr",
"Eu",
"Sb",
"O"
],
"chemical_system": "Eu-O-Pr-Sb-Sr",
"density": 6.409393556852053,
"density_atomic": 0.06451883996770047,
"volume": 619.9739490050482,
"volume_molar": 9.333925971103655,
"formula_full": "Sr4 Pr4 Eu4 Sb4 O24",
"formula_reduced": "SrPrEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -320.29607809,
"energy_per_atom": -8.00740195225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.80807809,
"band_gap": 0.0053999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9991711,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.839000Z",
"spacegroup": 48
},
{
"id": "mp-1516651",
"created_at": "2022-09-04T14:40:24.183385Z",
"structure_string": "Ba4 Sr4 In4 Bi4 O24\n1.0\n8.503644 0.000000 0.000000\n0.000000 8.529757 0.000000\n0.000000 0.000000 8.494863\nBa Sr In Bi O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 -0.000000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.250000 In\n0.750000 0.250000 0.750000 In\n0.250000 0.750000 0.750000 In\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.997813 0.223126 0.277663 O\n0.002187 0.776874 0.277663 O\n0.002187 0.223126 0.722337 O\n0.997813 0.776874 0.722337 O\n0.282509 0.997292 0.212617 O\n0.282509 0.002708 0.787383 O\n0.717491 0.002708 0.212617 O\n0.717491 0.997292 0.787383 O\n0.213630 0.285149 0.997648 O\n0.786370 0.285149 0.002352 O\n0.213630 0.714851 0.002352 O\n0.786370 0.714851 0.997648 O\n0.502187 0.276874 0.222337 O\n0.497813 0.723126 0.222337 O\n0.497813 0.276874 0.777663 O\n0.502187 0.723126 0.777663 O\n0.217491 0.502708 0.287383 O\n0.217491 0.497292 0.712617 O\n0.782509 0.497292 0.287383 O\n0.782509 0.502708 0.712617 O\n0.286370 0.214851 0.502352 O\n0.713630 0.214851 0.497648 O\n0.286370 0.785149 0.497648 O\n0.713630 0.785149 0.502352 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"In",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-In-O-Sr",
"density": 6.950192086099462,
"density_atomic": 0.06491751436930754,
"volume": 616.1665366983254,
"volume_molar": 9.276604038997554,
"formula_full": "Ba4 Sr4 In4 Bi4 O24",
"formula_reduced": "BaSrInBiO6",
"formula_anonymous": "ABCDE6",
"energy": -251.57582309,
"energy_per_atom": -6.28939557725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.08782309,
"band_gap": 0.4186999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.869000Z",
"spacegroup": 48
},
{
"id": "mp-1521883",
"created_at": "2022-09-04T14:47:58.540689Z",
"structure_string": "Ba1 Gd1 Nb1 Sn1 O6\n1.0\n0.000000 -4.280355 -4.280355\n4.280355 0.000000 -4.280355\n4.280355 -4.280355 0.000000\nBa Gd Nb Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 Sn\n0.735372 0.264628 0.264628 O\n0.264628 0.735372 0.735372 O\n0.735372 0.264628 0.735372 O\n0.264628 0.735372 0.264628 O\n0.735372 0.735372 0.264628 O\n0.264628 0.264628 0.735372 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Gd",
"Nb",
"Sn",
"O"
],
"chemical_system": "Ba-Gd-Nb-O-Sn",
"density": 6.375483316780927,
"density_atomic": 0.06375740544775532,
"volume": 156.8445254284115,
"volume_molar": 9.445398095652932,
"formula_full": "Ba1 Gd1 Nb1 Sn1 O6",
"formula_reduced": "BaGdNbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -89.06627691,
"energy_per_atom": -8.906627691,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.94427691,
"band_gap": 2.1665,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.156000Z",
"spacegroup": 216
},
{
"id": "mp-1521024",
"created_at": "2022-09-04T14:40:04.884662Z",
"structure_string": "Ba1 Ca1 Eu1 W1 O6\n1.0\n-0.000000 -4.221198 -4.221198\n4.221198 0.000000 -4.221198\n4.221198 -4.221198 -0.000000\nBa Ca Eu W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 -0.000000 -0.000000 Ca\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 W\n0.731369 0.268631 0.268631 O\n0.268631 0.731369 0.731369 O\n0.731369 0.268631 0.731369 O\n0.268631 0.731369 0.268631 O\n0.731369 0.731369 0.268631 O\n0.268631 0.268631 0.731369 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Eu",
"W",
"O"
],
"chemical_system": "Ba-Ca-Eu-O-W",
"density": 6.7247427436668055,
"density_atomic": 0.06647568683919268,
"volume": 150.43093912200405,
"volume_molar": 9.059162900516991,
"formula_full": "Ba1 Ca1 Eu1 W1 O6",
"formula_reduced": "BaCaEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -86.52273082,
"energy_per_atom": -8.652273082,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.96273082,
"band_gap": 0.5857999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.697000Z",
"spacegroup": 216
},
{
"id": "mp-1518544",
"created_at": "2022-09-04T14:48:04.353807Z",
"structure_string": "Ba4 Eu4 Ti4 Bi4 O24\n1.0\n8.434597 0.000000 0.000000\n0.000000 8.417191 0.000000\n0.000000 0.000000 8.448339\nBa Eu Ti Bi 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 0.500000 0.000000 Ba\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.252130 0.249837 0.253632 Ti\n0.747870 0.750163 0.253632 Ti\n0.747870 0.249837 0.746368 Ti\n0.252130 0.750163 0.746368 Ti\n0.749671 0.748836 0.746441 Bi\n0.250329 0.251164 0.746441 Bi\n0.250329 0.748836 0.253559 Bi\n0.749671 0.251164 0.253559 Bi\n0.016502 0.215720 0.292489 O\n0.983498 0.784280 0.292489 O\n0.983498 0.215720 0.707511 O\n0.016502 0.784280 0.707511 O\n0.279088 0.016481 0.234586 O\n0.279088 0.983519 0.765414 O\n0.720912 0.983519 0.234586 O\n0.720912 0.016481 0.765414 O\n0.227769 0.273624 0.021997 O\n0.772231 0.273624 0.978003 O\n0.227769 0.726376 0.978003 O\n0.772231 0.726376 0.021997 O\n0.482158 0.294563 0.217622 O\n0.517842 0.705437 0.217622 O\n0.517842 0.294563 0.782378 O\n0.482158 0.705437 0.782378 O\n0.210154 0.479831 0.294464 O\n0.210154 0.520169 0.705536 O\n0.789846 0.520169 0.294464 O\n0.789846 0.479831 0.705536 O\n0.292066 0.210856 0.485986 O\n0.707934 0.210856 0.514014 O\n0.292066 0.789144 0.514014 O\n0.707934 0.789144 0.485986 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Eu",
"Ti",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Eu-O-Ti",
"density": 7.111028909143587,
"density_atomic": 0.06668945064819856,
"volume": 599.7950142220956,
"volume_molar": 9.030125006979153,
"formula_full": "Ba4 Eu4 Ti4 Bi4 O24",
"formula_reduced": "BaEuTiBiO6",
"formula_anonymous": "ABCDE6",
"energy": -328.44703599,
"energy_per_atom": -8.21117589975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.95903599,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1545064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.365000Z",
"spacegroup": 16
},
{
"id": "mp-1520844",
"created_at": "2022-09-04T14:40:42.953547Z",
"structure_string": "K1 Ca1 Y1 W1 O6\n1.0\n0.000000 -4.174876 -4.174876\n4.174876 -0.000000 -4.174876\n4.174876 -4.174876 0.000000\nK Ca Y W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 W\n0.766741 0.233259 0.233259 O\n0.233259 0.766741 0.766741 O\n0.766741 0.233259 0.766741 O\n0.233259 0.766741 0.233259 O\n0.766741 0.766741 0.233259 O\n0.233259 0.233259 0.766741 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ca",
"Y",
"W",
"O"
],
"chemical_system": "Ca-K-O-W-Y",
"density": 5.110782604574538,
"density_atomic": 0.06871305564179794,
"volume": 145.532750750165,
"volume_molar": 8.764187102074892,
"formula_full": "K1 Ca1 Y1 W1 O6",
"formula_reduced": "KCaYWO6",
"formula_anonymous": "ABCDE6",
"energy": -80.92747528000001,
"energy_per_atom": -8.092747528,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.36747528,
"band_gap": 2.8433,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.590000Z",
"spacegroup": 216
},
{
"id": "mp-1516715",
"created_at": "2022-09-04T14:48:24.610668Z",
"structure_string": "Ba1 Ca1 Mn1 W1 O6\n1.0\n-0.000000 -4.107425 -4.107425\n4.107425 -0.000000 -4.107425\n4.107425 -4.107425 0.000000\nBa Ca Mn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n-0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 W\n0.737325 0.262675 0.262675 O\n0.262675 0.737325 0.737325 O\n0.737325 0.262675 0.737325 O\n0.262675 0.737325 0.262675 O\n0.737325 0.737325 0.262675 O\n0.262675 0.262675 0.737325 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Mn",
"W",
"O"
],
"chemical_system": "Ba-Ca-Mn-O-W",
"density": 6.136663654426655,
"density_atomic": 0.07215411062914573,
"volume": 138.5922425320648,
"volume_molar": 8.346219927721531,
"formula_full": "Ba1 Ca1 Mn1 W1 O6",
"formula_reduced": "BaCaMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -82.43618466,
"energy_per_atom": -8.243618466,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.20818466,
"band_gap": 1.8852,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:07.876000Z",
"spacegroup": 216
},
{
"id": "mp-1522073",
"created_at": "2022-09-04T14:40:54.178481Z",
"structure_string": "Ba4 Sr4 Sm4 Nb4 O24\n1.0\n8.530866 0.000000 0.000000\n0.000000 8.537057 0.000000\n0.000000 0.000000 8.539439\nBa Sr Sm Nb O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 -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\n0.500000 0.000000 -0.000000 Sr\n0.251650 0.250444 0.251993 Sm\n0.748350 0.749556 0.251993 Sm\n0.748350 0.250444 0.748007 Sm\n0.251650 0.749556 0.748007 Sm\n0.746501 0.749107 0.750098 Nb\n0.253499 0.250893 0.750098 Nb\n0.253499 0.749107 0.249902 Nb\n0.746501 0.250893 0.249902 Nb\n0.982201 0.221638 0.273580 O\n0.017799 0.778362 0.273580 O\n0.017799 0.221638 0.726420 O\n0.982201 0.778362 0.726420 O\n0.285179 0.983149 0.217650 O\n0.285179 0.016851 0.782350 O\n0.714821 0.016851 0.217650 O\n0.714821 0.983149 0.782350 O\n0.225321 0.277815 0.984236 O\n0.774679 0.277815 0.015764 O\n0.225321 0.722185 0.015764 O\n0.774679 0.722185 0.984236 O\n0.516543 0.293881 0.217376 O\n0.483457 0.706119 0.217376 O\n0.483457 0.293881 0.782624 O\n0.516543 0.706119 0.782624 O\n0.219509 0.517342 0.291035 O\n0.219509 0.482658 0.708965 O\n0.780491 0.482658 0.291035 O\n0.780491 0.517342 0.708965 O\n0.289617 0.213518 0.518871 O\n0.710383 0.213518 0.481129 O\n0.289617 0.786482 0.481129 O\n0.710383 0.786482 0.518871 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Sm",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Sm-Sr",
"density": 6.025860268876366,
"density_atomic": 0.06431752875996846,
"volume": 621.9144418511333,
"volume_molar": 9.3631407737609,
"formula_full": "Ba4 Sr4 Sm4 Nb4 O24",
"formula_reduced": "BaSrSmNbO6",
"formula_anonymous": "ABCDE6",
"energy": -328.2874346,
"energy_per_atom": -8.207185865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.7994346,
"band_gap": 2.9738,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.718000Z",
"spacegroup": 16
}
]
}