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=106",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=104",
"results": [
{
"id": "mp-1523087",
"created_at": "2022-09-04T14:40:33.334906Z",
"structure_string": "K4 La4 Ce4 Hf4 O24\n1.0\n8.432649 0.000000 0.000000\n0.000000 8.555234 0.000000\n0.000000 0.000000 8.510003\nK La Ce Hf O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n-0.000000 0.500000 0.000000 K\n-0.000000 0.000000 0.500000 K\n-0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.000000 La\n-0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.750000 0.250000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.250000 Hf\n0.750000 0.250000 0.750000 Hf\n0.250000 0.750000 0.750000 Hf\n0.008509 0.214505 0.275006 O\n0.991491 0.785495 0.275006 O\n0.991491 0.214505 0.724994 O\n0.008509 0.785495 0.724994 O\n0.281857 0.011138 0.192420 O\n0.281857 0.988862 0.807580 O\n0.718144 0.988862 0.192420 O\n0.718144 0.011138 0.807580 O\n0.210971 0.262511 0.007679 O\n0.789029 0.262511 0.992321 O\n0.210971 0.737489 0.992321 O\n0.789029 0.737489 0.007679 O\n0.491491 0.285495 0.224994 O\n0.508509 0.714505 0.224994 O\n0.508509 0.285495 0.775006 O\n0.491491 0.714505 0.775006 O\n0.218143 0.488862 0.307580 O\n0.218143 0.511138 0.692420 O\n0.781856 0.511138 0.307580 O\n0.781856 0.488862 0.692420 O\n0.289029 0.237489 0.492321 O\n0.710971 0.237489 0.507679 O\n0.289029 0.762511 0.507679 O\n0.710971 0.762511 0.492321 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"La",
"Ce",
"Hf",
"O"
],
"chemical_system": "Ce-Hf-K-La-O",
"density": 6.411352098440186,
"density_atomic": 0.06515299159317053,
"volume": 613.939575480566,
"volume_molar": 9.243076354196532,
"formula_full": "K4 La4 Ce4 Hf4 O24",
"formula_reduced": "KLaCeHfO6",
"formula_anonymous": "ABCDE6",
"energy": -348.15435429,
"energy_per_atom": -8.703858857250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.66635429,
"band_gap": 2.2193,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.417000Z",
"spacegroup": 48
},
{
"id": "mp-1518414",
"created_at": "2022-09-04T14:39:29.546091Z",
"structure_string": "Ba1 Eu1 Y1 Sn1 O6\n1.0\n0.000000 -4.262644 -4.262644\n4.262644 0.000000 -4.262644\n4.262644 -4.262644 -0.000000\nBa Eu Y Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Sn\n0.758289 0.241711 0.241711 O\n0.241711 0.758289 0.758289 O\n0.758289 0.241711 0.758289 O\n0.241711 0.758289 0.241711 O\n0.758289 0.758289 0.241711 O\n0.241711 0.241711 0.758289 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Eu",
"Y",
"Sn",
"O"
],
"chemical_system": "Ba-Eu-O-Sn-Y",
"density": 6.355734429447924,
"density_atomic": 0.06455543527639755,
"volume": 154.90562424657915,
"volume_molar": 9.328634737285686,
"formula_full": "Ba1 Eu1 Y1 Sn1 O6",
"formula_reduced": "BaEuYSnO6",
"formula_anonymous": "ABCDE6",
"energy": -81.46812532,
"energy_per_atom": -8.146812532,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.34612532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000036,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.213000Z",
"spacegroup": 216
},
{
"id": "mp-1519728",
"created_at": "2022-09-04T14:41:51.206085Z",
"structure_string": "K1 Sr1 Pr1 W1 O6\n1.0\n0.000000 -4.298987 -4.298987\n4.298987 -0.000000 -4.298987\n4.298987 -4.298987 0.000000\nK Sr Pr W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 W\n0.727129 0.272871 0.272871 O\n0.272871 0.727129 0.727129 O\n0.727129 0.272871 0.727129 O\n0.272871 0.727129 0.272871 O\n0.727129 0.727129 0.272871 O\n0.272871 0.272871 0.727129 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sr",
"Pr",
"W",
"O"
],
"chemical_system": "K-O-Pr-Sr-W",
"density": 5.721039728322475,
"density_atomic": 0.06293201084862966,
"volume": 158.90164425308123,
"volume_molar": 9.569280686875002,
"formula_full": "K1 Sr1 Pr1 W1 O6",
"formula_reduced": "KSrPrWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.59312374,
"energy_per_atom": -7.859312374,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.03312374,
"band_gap": 2.8602,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.774000Z",
"spacegroup": 216
},
{
"id": "mp-1048919",
"created_at": "2022-09-04T14:41:33.020637Z",
"structure_string": "Ca2 La2 Cr2 Sn2 O12\n1.0\n5.594978 0.000007 0.014793\n0.000007 5.689287 0.000007\n0.011144 0.000010 7.964520\nCa La Cr Sn O\n2 2 2 2 12\ndirect\n0.487471 0.453772 0.749468 Ca\n0.987469 0.046217 0.249470 Ca\n0.010831 0.959748 0.750446 La\n0.510824 0.540251 0.250446 La\n0.500613 0.000290 0.499410 Cr\n0.000591 0.499725 0.999381 Cr\n0.500248 0.000729 0.000879 Sn\n0.000249 0.499270 0.500880 Sn\n0.089890 0.469577 0.246596 O\n0.205345 0.213022 0.951210 O\n0.212307 0.206474 0.548507 O\n0.291359 0.704380 0.949110 O\n0.298298 0.709756 0.550793 O\n0.403646 0.973133 0.253599 O\n0.589894 0.030427 0.746596 O\n0.705346 0.286979 0.451208 O\n0.712312 0.293525 0.048508 O\n0.791358 0.795616 0.449111 O\n0.798301 0.790241 0.050792 O\n0.903648 0.526864 0.753597 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ca",
"La",
"Cr",
"Sn",
"O"
],
"chemical_system": "Ca-Cr-La-O-Sn",
"density": 5.838399781027765,
"density_atomic": 0.07888887618933306,
"volume": 253.52116757247322,
"volume_molar": 7.6337007838049065,
"formula_full": "Ca2 La2 Cr2 Sn2 O12",
"formula_reduced": "CaLaCrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -158.7270479,
"energy_per_atom": -7.936352395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.4850479,
"band_gap": 2.3656,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0198869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.128000Z",
"spacegroup": 7
},
{
"id": "mp-1518887",
"created_at": "2022-09-04T14:42:54.117102Z",
"structure_string": "Sr2 Ca2 La2 Bi2 O12\n1.0\n5.977058 0.000000 -0.000000\n0.000000 5.977058 0.000000\n-0.000000 0.000000 8.636553\nSr Ca La Bi O\n2 2 2 2 12\ndirect\n0.500000 0.000000 0.250000 Sr\n0.000000 0.500000 0.750000 Sr\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n0.000000 0.500000 0.250000 La\n0.500000 0.000000 0.750000 La\n0.000000 -0.000000 -0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.243642 O\n0.500000 0.500000 0.256358 O\n0.000000 0.000000 0.756358 O\n0.500000 0.500000 0.743642 O\n0.320007 0.157018 0.986623 O\n0.679993 0.842982 0.986623 O\n0.842982 0.320007 0.013377 O\n0.157018 0.679993 0.013377 O\n0.820007 0.342982 0.486623 O\n0.179993 0.657018 0.486623 O\n0.342982 0.179993 0.513377 O\n0.657018 0.820007 0.513377 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"La",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-La-O-Sr",
"density": 6.152348662435964,
"density_atomic": 0.06482083376074352,
"volume": 308.54277613615494,
"volume_molar": 9.290440141865469,
"formula_full": "Sr2 Ca2 La2 Bi2 O12",
"formula_reduced": "SrCaLaBiO6",
"formula_anonymous": "ABCDE6",
"energy": -139.31621875,
"energy_per_atom": -6.9658109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.07221875,
"band_gap": 2.0322,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.472000Z",
"spacegroup": 118
},
{
"id": "mp-1523221",
"created_at": "2022-09-04T14:40:32.959956Z",
"structure_string": "K4 Ba4 Gd4 W4 O24\n1.0\n8.503090 0.000000 0.000000\n0.000000 8.509872 0.000000\n0.000000 0.000000 8.516223\nK Ba Gd W O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.000000 -0.000000 K\n0.000000 0.500000 -0.000000 K\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Gd\n0.250000 0.250000 0.750000 Gd\n0.250000 0.750000 0.250000 Gd\n0.750000 0.250000 0.250000 Gd\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.019260 0.233627 0.259778 O\n0.980740 0.766373 0.259778 O\n0.980740 0.233627 0.740222 O\n0.019260 0.766373 0.740222 O\n0.254164 0.019669 0.239187 O\n0.254164 0.980331 0.760813 O\n0.745836 0.980331 0.239187 O\n0.745836 0.019669 0.760813 O\n0.239595 0.260086 0.019911 O\n0.760405 0.260086 0.980089 O\n0.239595 0.739914 0.980089 O\n0.760405 0.739914 0.019911 O\n0.480740 0.266373 0.240222 O\n0.519260 0.733627 0.240222 O\n0.519260 0.266373 0.759778 O\n0.480740 0.733627 0.759778 O\n0.245836 0.480331 0.260813 O\n0.245836 0.519669 0.739187 O\n0.754164 0.519669 0.260813 O\n0.754164 0.480331 0.739187 O\n0.260405 0.239914 0.480089 O\n0.739595 0.239914 0.519911 O\n0.260405 0.760086 0.519911 O\n0.739595 0.760086 0.480089 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Ba",
"Gd",
"W",
"O"
],
"chemical_system": "Ba-Gd-K-O-W",
"density": 6.612795760559466,
"density_atomic": 0.06491023219440216,
"volume": 616.2356634344252,
"volume_molar": 9.277644766335232,
"formula_full": "K4 Ba4 Gd4 W4 O24",
"formula_reduced": "KBaGdWO6",
"formula_anonymous": "ABCDE6",
"energy": -356.58175074,
"energy_per_atom": -8.9145437685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.34175074,
"band_gap": 2.7759000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.447000Z",
"spacegroup": 48
},
{
"id": "mp-1280895",
"created_at": "2022-09-04T14:40:32.593879Z",
"structure_string": "Sr2 La2 Fe2 Co2 O12\n1.0\n2.750827 -4.764577 0.000001\n8.258562 4.768088 0.001817\n-0.000328 -3.176576 4.492088\nSr La Fe Co O\n2 2 2 2 12\ndirect\n0.875842 0.372316 0.248317 Sr\n0.374341 0.877162 0.251319 Sr\n0.122867 0.631873 0.754262 La\n0.628077 0.118233 0.743846 La\n0.750332 0.749163 0.499347 Fe\n0.250330 0.249562 0.499329 Fe\n0.501111 0.497012 0.997774 Co\n0.000036 0.000737 0.999928 Co\n0.873260 0.375801 0.751394 O\n0.366526 0.878339 0.755592 O\n0.633091 0.121835 0.245957 O\n0.127474 0.625285 0.248910 O\n0.375349 0.375800 0.751390 O\n0.877884 0.878338 0.755593 O\n0.120952 0.121836 0.245958 O\n0.623615 0.625282 0.248911 O\n0.623649 0.625273 0.752708 O\n0.122115 0.122024 0.755777 O\n0.375665 0.375652 0.248670 O\n0.877486 0.878478 0.245022 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-La-O-Sr",
"density": 6.1618857621870955,
"density_atomic": 0.08485647817078239,
"volume": 235.6920818673142,
"volume_molar": 7.096854465112049,
"formula_full": "Sr2 La2 Fe2 Co2 O12",
"formula_reduced": "SrLaFeCoO6",
"formula_anonymous": "ABCDE6",
"energy": -152.13909328,
"energy_per_atom": -7.606954664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.10709328,
"band_gap": 0.3611999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.329000Z",
"spacegroup": 160
},
{
"id": "mp-1520138",
"created_at": "2022-09-04T14:41:13.089313Z",
"structure_string": "Ba2 Nd2 Eu2 Bi2 O12\n1.0\n6.145043 0.002154 0.017437\n0.006483 6.295003 -0.016299\n0.030182 -0.018326 8.803011\nBa Nd Eu Bi O\n2 2 2 2 12\ndirect\n0.987524 0.043058 0.250012 Ba\n0.012476 0.956942 0.749988 Ba\n0.500000 0.000000 -0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.511742 0.551429 0.251373 Eu\n0.488258 0.448571 0.748627 Eu\n0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.201355 0.221200 0.948182 O\n0.317958 0.701907 0.555097 O\n0.798645 0.778800 0.051818 O\n0.682042 0.298093 0.444903 O\n0.295132 0.685267 0.942583 O\n0.221037 0.205723 0.550749 O\n0.704868 0.314733 0.057417 O\n0.778963 0.794277 0.449251 O\n0.420160 0.950580 0.259121 O\n0.115989 0.482785 0.239348 O\n0.579840 0.049420 0.740879 O\n0.884011 0.517215 0.760652 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Nd",
"Eu",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Eu-Nd-O",
"density": 7.202611177726879,
"density_atomic": 0.058733328070677146,
"volume": 340.52216445035884,
"volume_molar": 10.253362031099645,
"formula_full": "Ba2 Nd2 Eu2 Bi2 O12",
"formula_reduced": "BaNdEuBiO6",
"formula_anonymous": "ABCDE6",
"energy": -156.59139828,
"energy_per_atom": -7.8295699139999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.34739828,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.7907559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.331000Z",
"spacegroup": 2
},
{
"id": "mp-1516561",
"created_at": "2022-09-04T14:40:33.870461Z",
"structure_string": "Ba4 Dy4 Nb4 Sn4 O24\n1.0\n8.434975 0.000000 0.000000\n0.000000 8.433000 0.000000\n0.000000 0.000000 8.475212\nBa Dy Nb Sn O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n-0.000000 0.000000 0.500000 Ba\n0.745271 0.750109 0.754820 Dy\n0.254729 0.249891 0.754820 Dy\n0.254729 0.750109 0.245180 Dy\n0.745271 0.249891 0.245180 Dy\n0.250371 0.253478 0.246043 Nb\n0.749629 0.746522 0.246043 Nb\n0.749629 0.253478 0.753957 Nb\n0.250371 0.746522 0.753957 Nb\n0.500000 0.000000 0.500000 Sn\n0.500000 0.500000 -0.000000 Sn\n0.500000 0.000000 -0.000000 Sn\n-0.000000 0.500000 -0.000000 Sn\n0.014350 0.223179 0.275126 O\n0.985650 0.776821 0.275126 O\n0.985650 0.223179 0.724874 O\n0.014350 0.776821 0.724874 O\n0.283070 0.015251 0.208430 O\n0.283070 0.984749 0.791570 O\n0.716930 0.984749 0.208430 O\n0.716930 0.015251 0.791570 O\n0.208529 0.284919 0.013336 O\n0.791471 0.284919 0.986664 O\n0.208529 0.715081 0.986664 O\n0.791471 0.715081 0.013336 O\n0.485516 0.289868 0.210708 O\n0.514484 0.710132 0.210708 O\n0.514484 0.289868 0.789292 O\n0.485516 0.710132 0.789292 O\n0.229945 0.486527 0.283391 O\n0.229945 0.513473 0.716609 O\n0.770055 0.513473 0.283391 O\n0.770055 0.486527 0.716609 O\n0.285974 0.217276 0.484999 O\n0.714026 0.217276 0.515000 O\n0.285974 0.782724 0.515000 O\n0.714026 0.782724 0.484999 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Dy",
"Nb",
"Sn",
"O"
],
"chemical_system": "Ba-Dy-Nb-O-Sn",
"density": 6.692615082253138,
"density_atomic": 0.06635039623476015,
"volume": 602.8600018976902,
"volume_molar": 9.076269475004393,
"formula_full": "Ba4 Dy4 Nb4 Sn4 O24",
"formula_reduced": "BaDyNbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -321.6662893199999,
"energy_per_atom": -8.041657232999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.17828932,
"band_gap": 1.9704,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.050000Z",
"spacegroup": 16
},
{
"id": "mp-1522887",
"created_at": "2022-09-04T14:40:33.573460Z",
"structure_string": "Sr1 Pr1 V1 Sn1 O6\n1.0\n0.000000 -4.031175 -4.031175\n4.031175 0.000000 -4.031175\n4.031175 -4.031175 0.000000\nSr Pr V Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Sn\n0.747709 0.252291 0.252291 O\n0.252291 0.747709 0.747709 O\n0.747709 0.252291 0.747709 O\n0.252291 0.747709 0.252291 O\n0.747709 0.747709 0.252291 O\n0.252291 0.252291 0.747709 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Pr",
"V",
"Sn",
"O"
],
"chemical_system": "O-Pr-Sn-Sr-V",
"density": 6.2633315261798,
"density_atomic": 0.07632644733280541,
"volume": 131.01618573175696,
"volume_molar": 7.88997912314944,
"formula_full": "Sr1 Pr1 V1 Sn1 O6",
"formula_reduced": "SrPrVSnO6",
"formula_anonymous": "ABCDE6",
"energy": -76.67415759000001,
"energy_per_atom": -7.667415759000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.85215759,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.939000Z",
"spacegroup": 216
},
{
"id": "mp-1520565",
"created_at": "2022-09-04T14:41:04.705770Z",
"structure_string": "Ba2 Sr2 Tb2 Ce2 O12\n1.0\n6.153600 0.004843 -0.000843\n0.004088 6.242850 0.003675\n-0.001465 0.004697 8.745147\nBa Sr Tb Ce O\n2 2 2 2 12\ndirect\n0.508863 0.534993 0.249936 Ba\n0.491137 0.465007 0.750065 Ba\n0.989007 0.040325 0.250411 Sr\n0.010993 0.959675 0.749589 Sr\n0.500000 0.000000 0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.000000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.204115 0.208861 0.947187 O\n0.290959 0.715078 0.543572 O\n0.795885 0.791139 0.052813 O\n0.709041 0.284922 0.456428 O\n0.286818 0.709648 0.958112 O\n0.208069 0.204458 0.551916 O\n0.713182 0.290352 0.041888 O\n0.791931 0.795542 0.448084 O\n0.400756 0.982900 0.251987 O\n0.077257 0.454855 0.248187 O\n0.599244 0.017100 0.748013 O\n0.922743 0.545145 0.751813 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Tb",
"Ce",
"O"
],
"chemical_system": "Ba-Ce-O-Sr-Tb",
"density": 6.128881079997296,
"density_atomic": 0.05953208458401516,
"volume": 335.95329543306735,
"volume_molar": 10.115790169418982,
"formula_full": "Ba2 Sr2 Tb2 Ce2 O12",
"formula_reduced": "BaSrTbCeO6",
"formula_anonymous": "ABCDE6",
"energy": -155.08735449,
"energy_per_atom": -7.7543677245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.84335449,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.272000Z",
"spacegroup": 2
},
{
"id": "mp-1521237",
"created_at": "2022-09-04T14:40:38.262562Z",
"structure_string": "Ba1 Sr1 Ca1 W1 O6\n1.0\n0.000000 -4.225651 -4.225651\n4.225651 -0.000000 -4.225651\n4.225651 -4.225651 0.000000\nBa Sr Ca W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 W\n0.731060 0.268940 0.268940 O\n0.268940 0.731060 0.731060 O\n0.731060 0.268940 0.731060 O\n0.268940 0.731060 0.268940 O\n0.731060 0.731060 0.268940 O\n0.268940 0.268940 0.731060 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ca",
"W",
"O"
],
"chemical_system": "Ba-Ca-O-Sr-W",
"density": 5.995484263181715,
"density_atomic": 0.06626575156493471,
"volume": 150.90751653515716,
"volume_molar": 9.087863063167438,
"formula_full": "Ba1 Sr1 Ca1 W1 O6",
"formula_reduced": "BaSrCaWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.25433427,
"energy_per_atom": -7.825433427,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.69433427,
"band_gap": 3.1999000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.205000Z",
"spacegroup": 216
}
]
}