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=-elements&page=10208",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=10206",
"results": [
{
"id": "mp-997034",
"created_at": "2022-09-04T14:48:28.507145Z",
"structure_string": "Ba2 Cu2 O4\n1.0\n2.010403 -8.323052 0.000000\n2.010403 8.323052 0.000000\n0.000000 0.000000 4.095711\nBa Cu O\n2 2 4\ndirect\n0.663623 0.336377 0.250000 Ba\n0.336377 0.663623 0.750000 Ba\n0.938426 0.061574 0.250000 Cu\n0.061574 0.938426 0.750000 Cu\n0.175694 0.824306 0.750000 O\n0.051814 0.948186 0.250000 O\n0.824306 0.175694 0.250000 O\n0.948186 0.051814 0.750000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O",
"density": 5.64249212207479,
"density_atomic": 0.0583666752403137,
"volume": 137.0645144178852,
"volume_molar": 10.317772487819425,
"formula_full": "Ba2 Cu2 O4",
"formula_reduced": "BaCuO2",
"formula_anonymous": "ABC2",
"energy": -47.76392385,
"energy_per_atom": -5.97049048125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.01592385,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.548000Z",
"spacegroup": 63
},
{
"id": "mp-772788",
"created_at": "2022-09-04T14:45:00.234908Z",
"structure_string": "Ba8 Cu8 O20\n1.0\n4.138546 0.000000 0.000000\n0.000000 11.543447 0.000000\n0.000000 0.000000 13.764751\nBa Cu O\n8 8 20\ndirect\n0.258290 0.054338 0.860517 Ba\n0.259004 0.194100 0.543682 Ba\n0.759004 0.305900 0.043682 Ba\n0.758290 0.445662 0.360517 Ba\n0.241710 0.554338 0.860517 Ba\n0.240996 0.694100 0.543682 Ba\n0.740996 0.805900 0.043682 Ba\n0.741710 0.945662 0.360517 Ba\n0.234393 0.018567 0.156420 Cu\n0.271435 0.234538 0.249718 Cu\n0.771435 0.265462 0.749718 Cu\n0.734393 0.481433 0.656420 Cu\n0.265607 0.518567 0.156420 Cu\n0.228565 0.734538 0.249718 Cu\n0.728565 0.765462 0.749718 Cu\n0.765607 0.981433 0.656420 Cu\n0.230697 0.079827 0.283724 O\n0.725516 0.035876 0.531480 O\n0.906271 0.124054 0.700896 O\n0.273995 0.173142 0.123108 O\n0.743181 0.209498 0.874455 O\n0.243181 0.290502 0.374455 O\n0.773995 0.326858 0.623108 O\n0.406271 0.375946 0.200896 O\n0.225516 0.464124 0.031480 O\n0.730697 0.420173 0.783724 O\n0.269303 0.579827 0.283724 O\n0.774484 0.535876 0.531480 O\n0.593729 0.624054 0.700896 O\n0.226005 0.673142 0.123108 O\n0.756819 0.709498 0.874455 O\n0.256819 0.790502 0.374455 O\n0.726005 0.826858 0.623108 O\n0.093729 0.875946 0.200896 O\n0.274484 0.964124 0.031480 O\n0.769303 0.920173 0.783724 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O",
"density": 4.86600826253452,
"density_atomic": 0.05474580437243388,
"volume": 657.5846389084578,
"volume_molar": 11.000186825334737,
"formula_full": "Ba8 Cu8 O20",
"formula_reduced": "Ba2Cu2O5",
"formula_anonymous": "A2B2C5",
"energy": -216.44875503,
"energy_per_atom": -6.0124654175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.70875503,
"band_gap": 0.7701,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.611000Z",
"spacegroup": 33
},
{
"id": "mp-755472",
"created_at": "2022-09-04T14:48:01.183057Z",
"structure_string": "Ba4 Cu4 O8\n1.0\n5.754476 0.000000 0.041063\n0.000000 11.750189 0.000000\n-0.028445 0.000000 3.769382\nBa Cu O\n4 4 8\ndirect\n0.223709 0.112550 0.505878 Ba\n0.276047 0.388103 0.505014 Ba\n0.723953 0.888103 0.494986 Ba\n0.776291 0.612550 0.494122 Ba\n0.235959 0.873831 0.985928 Cu\n0.264212 0.626426 0.985465 Cu\n0.735788 0.126426 0.014535 Cu\n0.764041 0.373831 0.014072 Cu\n0.021177 0.747887 0.972177 O\n0.978823 0.247887 0.027823 O\n0.023163 0.498751 0.000283 O\n0.476052 0.001383 0.000908 O\n0.478776 0.753069 0.970170 O\n0.521224 0.253069 0.029830 O\n0.523948 0.501383 0.999092 O\n0.976837 0.998751 0.999717 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O",
"density": 6.06850641512251,
"density_atomic": 0.06277342271148341,
"volume": 254.88493870309625,
"volume_molar": 9.593456115462608,
"formula_full": "Ba4 Cu4 O8",
"formula_reduced": "BaCuO2",
"formula_anonymous": "ABC2",
"energy": -93.7373352,
"energy_per_atom": -5.85858345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.2413352,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.126000Z",
"spacegroup": 18
},
{
"id": "mp-1147762",
"created_at": "2022-09-04T14:42:40.007761Z",
"structure_string": "Ba4 Cu2 O8\n1.0\n5.187705 0.000000 -1.867506\n-0.672278 5.143960 -1.867506\n0.114731 0.130701 8.457870\nBa Cu O\n4 2 8\ndirect\n0.371094 0.871094 0.742188 Ba\n0.871094 0.371094 0.742188 Ba\n0.128906 0.628906 0.257812 Ba\n0.628906 0.128906 0.257812 Ba\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.204872 0.204872 0.409744 O\n0.307512 0.307512 0.615024 O\n0.692488 0.692488 0.384976 O\n0.750605 0.750605 0.000000 O\n0.795128 0.795128 0.590256 O\n0.249395 0.249395 0.000000 O\n0.249395 0.750605 0.000000 O\n0.750605 0.249395 0.000000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O",
"density": 5.8524651736909785,
"density_atomic": 0.061340640413570936,
"volume": 228.23367844889106,
"volume_molar": 9.817538127084289,
"formula_full": "Ba4 Cu2 O8",
"formula_reduced": "Ba2CuO4",
"formula_anonymous": "AB2C4",
"energy": -81.95951984999999,
"energy_per_atom": -5.854251417857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.23951985,
"band_gap": 0.4877000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.278000Z",
"spacegroup": 139
},
{
"id": "mp-1048179",
"created_at": "2022-09-04T14:48:09.963801Z",
"structure_string": "Ba2 Cu8 O14\n1.0\n3.198071 -5.539222 0.000000\n3.198071 5.539222 0.000000\n0.000000 0.000000 10.320569\nBa Cu O\n2 8 14\ndirect\n0.666667 0.333333 0.492516 Ba\n0.333333 0.666667 0.992516 Ba\n0.830374 0.169626 0.190141 Cu\n0.660748 0.830374 0.690141 Cu\n0.169626 0.339252 0.690141 Cu\n0.830374 0.660748 0.190141 Cu\n0.339252 0.169626 0.190141 Cu\n0.169626 0.830374 0.690141 Cu\n0.000000 0.000000 0.437385 Cu\n0.000000 0.000000 0.937385 Cu\n0.848335 0.151665 0.012545 O\n0.696671 0.848335 0.512545 O\n0.151665 0.303329 0.512545 O\n0.848335 0.696671 0.012545 O\n0.303329 0.151665 0.012545 O\n0.151665 0.848335 0.512545 O\n0.000000 0.000000 0.752722 O\n0.000000 0.000000 0.252722 O\n0.518687 0.481313 0.254456 O\n0.037375 0.518687 0.754456 O\n0.481313 0.962625 0.754456 O\n0.518687 0.037375 0.254456 O\n0.481313 0.518687 0.754456 O\n0.962625 0.481313 0.254456 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O",
"density": 4.5731339634378365,
"density_atomic": 0.06563579229121021,
"volume": 365.6541524404517,
"volume_molar": 9.17508656447874,
"formula_full": "Ba2 Cu8 O14",
"formula_reduced": "BaCu4O7",
"formula_anonymous": "AB4C7",
"energy": -129.8312304,
"energy_per_atom": -5.4096346,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.2132304,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9734451,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.248000Z",
"spacegroup": 186
},
{
"id": "mp-1147782",
"created_at": "2022-09-04T14:48:15.007309Z",
"structure_string": "Ba8 Cu8 O48\n1.0\n9.248640 0.000000 0.000000\n-0.091320 10.398626 0.000000\n-4.587373 -5.074809 12.671617\nBa Cu O\n8 8 48\ndirect\n0.014524 0.257508 0.506107 Ba\n0.463647 0.742236 0.464817 Ba\n0.506546 0.236461 0.481202 Ba\n0.996888 0.743190 0.502164 Ba\n0.240082 0.986232 0.989426 Ba\n0.224431 0.463591 0.960962 Ba\n0.749556 0.532246 0.004921 Ba\n0.768347 0.993059 0.006324 Ba\n0.960924 0.684824 0.903634 Cu\n0.277552 0.024393 0.571301 Cu\n0.472555 0.207917 0.940008 Cu\n0.832355 0.537889 0.611299 Cu\n0.019627 0.303498 0.070332 Cu\n0.189691 0.468630 0.411543 Cu\n0.705040 0.945582 0.412954 Cu\n0.563968 0.824341 0.094715 Cu\n0.312649 0.200513 0.586136 O\n0.474830 0.044534 0.573804 O\n0.482459 0.373449 0.930985 O\n0.391795 0.463435 0.429055 O\n0.448674 0.522142 0.744521 O\n0.727324 0.105089 0.394274 O\n0.990840 0.175374 0.751226 O\n0.176619 0.631492 0.394436 O\n0.046610 0.137806 0.078848 O\n0.712715 0.785045 0.431707 O\n0.307394 0.723304 0.754766 O\n0.080492 0.030940 0.570122 O\n0.035149 0.476551 0.073272 O\n0.317711 0.515222 0.748741 O\n0.748797 0.802887 0.083040 O\n0.801532 0.290203 0.057826 O\n0.981493 0.057334 0.751725 O\n0.790931 0.358524 0.578426 O\n0.897449 0.958623 0.404238 O\n0.186050 0.771972 0.245290 O\n0.437753 0.728398 0.750324 O\n0.775711 0.721169 0.652956 O\n0.216616 0.298367 0.409819 O\n0.385529 0.752142 0.108027 O\n0.558475 0.478317 0.257138 O\n0.194356 0.978253 0.243593 O\n0.663961 0.627677 0.642666 O\n0.161089 0.697023 0.916291 O\n0.221022 0.291556 0.087851 O\n0.272453 0.199444 0.931743 O\n0.506337 0.958608 0.407741 O\n0.697503 0.234209 0.954047 O\n0.764217 0.709098 0.896673 O\n0.992446 0.453775 0.409224 O\n0.749340 0.071652 0.750691 O\n0.692685 0.278855 0.247227 O\n0.476951 0.030756 0.926501 O\n0.009939 0.545189 0.589217 O\n0.760398 0.189259 0.750139 O\n0.939304 0.509725 0.899558 O\n0.570142 0.282859 0.263815 O\n0.286530 0.853388 0.572982 O\n0.062035 0.981986 0.245925 O\n0.492104 0.659814 0.103890 O\n0.681922 0.474575 0.240647 O\n0.541251 0.990896 0.089342 O\n0.939136 0.850114 0.891634 O\n0.053536 0.776853 0.246195 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O",
"density": 3.2360755170926216,
"density_atomic": 0.05251629782161779,
"volume": 1218.669301811581,
"volume_molar": 11.46718449281291,
"formula_full": "Ba8 Cu8 O48",
"formula_reduced": "BaCuO6",
"formula_anonymous": "ABC6",
"energy": -329.86495929,
"energy_per_atom": -5.15413998890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.13695929,
"band_gap": 0.009,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9984691,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:44.636000Z",
"spacegroup": 1
},
{
"id": "mp-1097775",
"created_at": "2022-09-04T14:41:09.228813Z",
"structure_string": "Ba4 Cu4 O10\n1.0\n-2.841369 2.851392 8.450376\n2.841369 -2.851392 8.450376\n2.841369 2.851392 -8.450376\nBa Cu O\n4 4 10\ndirect\n0.602301 0.120702 0.493279 Ba\n0.372576 0.879298 0.481599 Ba\n0.102301 0.609023 0.481599 Ba\n0.872576 0.390977 0.493279 Ba\n0.989114 0.000000 0.989114 Cu\n0.489114 0.500000 0.989114 Cu\n0.228135 0.294813 0.022949 Cu\n0.728135 0.705187 0.933322 Cu\n0.233186 0.745962 0.983055 O\n0.237093 0.254038 0.487224 O\n0.733186 0.750131 0.487224 O\n0.737093 0.249869 0.983055 O\n0.137497 0.110190 0.957283 O\n0.847093 0.889810 0.027307 O\n0.637497 0.680214 0.027307 O\n0.347093 0.319786 0.957283 O\n0.945803 0.454480 0.900283 O\n0.445803 0.545520 0.491323 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O",
"density": 5.842166318712998,
"density_atomic": 0.06572822673936325,
"volume": 273.8549462375832,
"volume_molar": 9.162183522583103,
"formula_full": "Ba4 Cu4 O10",
"formula_reduced": "Ba2Cu2O5",
"formula_anonymous": "A2B2C5",
"energy": -106.40427328,
"energy_per_atom": -5.911348515555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.53427327999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2326942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.434000Z",
"spacegroup": 46
},
{
"id": "mp-1228668",
"created_at": "2022-09-04T14:41:32.841101Z",
"structure_string": "Ba2 Cu3 O6\n1.0\n3.592456 2.700666 0.000000\n-3.592456 2.700666 0.000000\n0.000000 1.097717 11.586642\nBa Cu O\n2 3 6\ndirect\n0.060850 0.047557 0.250736 Ba\n0.952443 0.939150 0.749264 Ba\n0.265940 0.734060 0.500000 Cu\n0.277492 0.722508 0.000000 Cu\n0.742377 0.257623 0.500000 Cu\n0.527363 0.017965 0.390504 O\n0.982035 0.472637 0.609496 O\n0.437909 0.921054 0.869059 O\n0.078946 0.562091 0.130941 O\n0.481015 0.973069 0.606259 O\n0.026931 0.518985 0.393741 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O",
"density": 4.145579476619484,
"density_atomic": 0.04892634421708491,
"volume": 224.8277523289557,
"volume_molar": 12.308585193448991,
"formula_full": "Ba2 Cu3 O6",
"formula_reduced": "Ba2(CuO2)3",
"formula_anonymous": "A2B3C6",
"energy": -64.14574905,
"energy_per_atom": -5.831431731818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.02374904999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.343000Z",
"spacegroup": 5
},
{
"id": "mp-1182223",
"created_at": "2022-09-04T14:41:29.740486Z",
"structure_string": "Ba1 Cu3 O4\n1.0\n5.039476 0.000000 0.000000\n0.000000 5.285917 -2.647773\n0.000000 0.110388 6.820569\nBa Cu O\n1 3 4\ndirect\n0.000000 0.500000 0.000000 Ba\n0.000000 0.745546 0.491093 Cu\n0.000000 0.254454 0.508907 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.629222 0.706208 O\n0.000000 0.076986 0.706208 O\n0.000000 0.923014 0.293792 O\n0.000000 0.370778 0.293792 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O",
"density": 3.5535363090687824,
"density_atomic": 0.04367742403255498,
"volume": 183.16098481534073,
"volume_molar": 13.787765403727557,
"formula_full": "Ba1 Cu3 O4",
"formula_reduced": "BaCu3O4",
"formula_anonymous": "AB3C4",
"energy": -42.51834302,
"energy_per_atom": -5.3147928775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.77034302,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8602933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.241000Z",
"spacegroup": 65
},
{
"id": "mp-754008",
"created_at": "2022-09-04T14:41:21.243046Z",
"structure_string": "Ba4 Cu4 O8\n1.0\n6.061027 0.000000 0.033109\n0.000000 11.910431 0.000000\n-0.020803 0.000000 3.702704\nBa Cu O\n4 4 8\ndirect\n0.981441 0.892990 0.501041 Ba\n0.519488 0.607555 0.497151 Ba\n0.480512 0.107555 0.502849 Ba\n0.018559 0.392990 0.498959 Ba\n0.983860 0.123971 0.005680 Cu\n0.514513 0.376855 0.002729 Cu\n0.485487 0.876855 0.997271 Cu\n0.016140 0.623971 0.994320 Cu\n0.989364 0.664800 0.494293 O\n0.010636 0.164800 0.505707 O\n0.258849 0.510738 0.997286 O\n0.241587 0.989463 0.001582 O\n0.511147 0.835629 0.497375 O\n0.488853 0.335629 0.502625 O\n0.758413 0.489463 0.998418 O\n0.741151 0.010738 0.002714 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O",
"density": 5.7865534483685845,
"density_atomic": 0.05985686440931283,
"volume": 267.3043460911835,
"volume_molar": 10.060902487005395,
"formula_full": "Ba4 Cu4 O8",
"formula_reduced": "BaCuO2",
"formula_anonymous": "ABC2",
"energy": -93.70268849,
"energy_per_atom": -5.856418030625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.20668849,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0468682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.834000Z",
"spacegroup": 55
},
{
"id": "mp-1147739",
"created_at": "2022-09-04T14:40:28.247656Z",
"structure_string": "Ba2 Cu8 O8\n1.0\n6.638832 0.000000 0.000000\n0.000000 6.638832 0.000000\n0.000000 0.000000 6.286437\nBa Cu O\n2 8 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.750000 0.750000 0.500000 Cu\n0.250000 0.250000 0.500000 Cu\n0.500000 0.000000 0.742156 Cu\n0.500000 0.000000 0.257844 Cu\n0.000000 0.500000 0.257844 Cu\n0.000000 0.500000 0.742156 Cu\n0.809179 0.309179 0.771580 O\n0.690821 0.190821 0.228420 O\n0.190821 0.690821 0.771580 O\n0.309179 0.809179 0.228420 O\n0.309179 0.190821 0.771580 O\n0.809179 0.690821 0.228420 O\n0.190821 0.309179 0.228420 O\n0.690821 0.809179 0.771580 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O",
"density": 5.4599384766061645,
"density_atomic": 0.06496576848951391,
"volume": 277.06899215554375,
"volume_molar": 9.269713727733444,
"formula_full": "Ba2 Cu8 O8",
"formula_reduced": "Ba(CuO)4",
"formula_anonymous": "AB4C4",
"energy": -99.45967686,
"energy_per_atom": -5.525537603333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.96367686,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9185315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.534000Z",
"spacegroup": 125
},
{
"id": "mp-615789",
"created_at": "2022-09-04T14:47:59.071020Z",
"structure_string": "Ba8 Cu12 O24\n1.0\n7.593112 0.000000 0.000000\n0.000000 8.271778 0.000000\n0.000000 4.075132 11.470881\nBa Cu O\n8 12 24\ndirect\n0.500000 0.435389 0.757679 Ba\n0.500000 0.091875 0.258338 Ba\n0.000000 0.824720 0.251236 Ba\n0.000000 0.318369 0.247817 Ba\n0.000000 0.175280 0.748764 Ba\n0.500000 0.908125 0.741662 Ba\n0.000000 0.681631 0.752183 Ba\n0.500000 0.564611 0.242321 Ba\n0.249264 0.665503 0.500277 Cu\n0.747101 0.667980 0.998529 Cu\n0.249264 0.334497 0.499723 Cu\n0.252899 0.332020 0.001471 Cu\n0.750736 0.334497 0.499723 Cu\n0.247016 0.000000 0.000000 Cu\n0.252899 0.667980 0.998529 Cu\n0.752984 0.000000 0.000000 Cu\n0.750736 0.665503 0.500277 Cu\n0.747101 0.332020 0.001471 Cu\n0.746002 0.000000 0.500000 Cu\n0.253998 0.000000 0.500000 Cu\n0.766672 0.111085 0.112489 O\n0.747892 0.778742 0.109509 O\n0.234342 0.555139 0.388407 O\n0.749007 0.887309 0.389780 O\n0.765658 0.444861 0.611593 O\n0.747892 0.221258 0.890491 O\n0.252108 0.778742 0.109509 O\n0.233328 0.888915 0.887511 O\n0.268222 0.446835 0.110688 O\n0.233328 0.111085 0.112489 O\n0.269245 0.778155 0.610898 O\n0.730755 0.778155 0.610898 O\n0.766672 0.888915 0.887511 O\n0.269245 0.221845 0.389102 O\n0.731778 0.446835 0.110688 O\n0.749007 0.112691 0.610220 O\n0.268222 0.553165 0.889312 O\n0.731778 0.553165 0.889312 O\n0.250993 0.112691 0.610220 O\n0.252108 0.221258 0.890491 O\n0.730755 0.221845 0.389102 O\n0.765658 0.555139 0.388407 O\n0.250993 0.887309 0.389780 O\n0.234342 0.444861 0.611593 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O",
"density": 5.174634804182153,
"density_atomic": 0.06107130862042386,
"volume": 720.4692513381846,
"volume_molar": 9.860834647296285,
"formula_full": "Ba8 Cu12 O24",
"formula_reduced": "Ba2(CuO2)3",
"formula_anonymous": "A2B3C6",
"energy": -261.95162758000004,
"energy_per_atom": -5.953446081363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.46362758,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.228031,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.182000Z",
"spacegroup": 10
}
]
}