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=10216",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=10214",
"results": [
{
"id": "mp-562649",
"created_at": "2022-09-04T14:48:28.514288Z",
"structure_string": "Ba3 Co10 O17\n1.0\n12.246096 -2.861439 0.000000\n12.246096 2.861439 0.000000\n11.577489 0.000000 4.910852\nBa Co O\n3 10 17\ndirect\n0.601532 0.601532 0.601532 Ba\n0.398468 0.398468 0.398468 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.000000 Co\n0.768155 0.768155 0.768155 Co\n0.304630 0.304630 0.304630 Co\n0.695370 0.695370 0.695370 Co\n0.231845 0.231845 0.231845 Co\n0.000000 0.000000 0.500000 Co\n0.088108 0.088108 0.088108 Co\n0.911892 0.911892 0.911892 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.352570 0.352570 0.883275 O\n0.140544 0.140544 0.140544 O\n0.647430 0.647430 0.116725 O\n0.116725 0.647430 0.647430 O\n0.352570 0.883275 0.352570 O\n0.887669 0.432124 0.887669 O\n0.887669 0.887669 0.432124 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.112331 0.112331 0.567876 O\n0.112331 0.567876 0.112331 O\n0.883275 0.352570 0.352570 O\n0.647430 0.116725 0.647430 O\n0.432124 0.887669 0.887669 O\n0.000000 0.500000 0.500000 O\n0.859456 0.859456 0.859456 O\n0.567876 0.112331 0.112331 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ba",
"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 6.143442265862745,
"density_atomic": 0.08716703255862139,
"volume": 344.16681535905747,
"volume_molar": 6.908736690043913,
"formula_full": "Ba3 Co10 O17",
"formula_reduced": "Ba3Co10O17",
"formula_anonymous": "A3B10C17",
"energy": -210.49163961,
"energy_per_atom": -7.016387987,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.43263961,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.501000Z",
"spacegroup": 166
},
{
"id": "mp-704890",
"created_at": "2022-09-04T14:45:27.781313Z",
"structure_string": "Ba16 Co14 O38\n1.0\n10.791880 0.000000 0.000000\n-4.668829 9.754442 0.000000\n-3.179469 -4.781836 10.218871\nBa Co O\n16 14 38\ndirect\n0.337466 0.335776 0.666356 Ba\n0.051087 0.284706 0.318878 Ba\n0.584152 0.787742 0.837608 Ba\n0.532595 0.824600 0.337799 Ba\n0.081058 0.577495 0.162879 Ba\n0.822687 0.811484 0.638277 Ba\n0.819346 0.822982 0.183016 Ba\n0.110857 0.601418 0.680880 Ba\n0.035004 0.288268 0.822717 Ba\n0.800610 0.500606 0.341687 Ba\n0.264165 0.057091 0.842561 Ba\n0.573768 0.069332 0.138966 Ba\n0.368166 0.362833 0.191110 Ba\n0.576550 0.069901 0.687756 Ba\n0.786718 0.516273 0.821298 Ba\n0.281145 0.044623 0.331770 Ba\n0.135002 0.846702 0.014201 Co\n0.858154 0.172478 0.003293 Co\n0.435878 0.576992 0.995635 Co\n0.327569 0.689457 0.498875 Co\n0.691787 0.283257 0.995999 Co\n0.285164 0.713468 0.986557 Co\n0.545026 0.422416 0.990394 Co\n0.035056 0.944383 0.494380 Co\n0.465807 0.552600 0.494879 Co\n0.169017 0.791561 0.488907 Co\n0.583347 0.390639 0.507762 Co\n0.727456 0.237427 0.482580 Co\n0.926737 0.119739 0.501698 Co\n0.998061 0.022279 0.986603 Co\n0.088537 0.567514 0.919263 O\n0.335273 0.802053 0.649162 O\n0.075940 0.840620 0.594525 O\n0.841641 0.320987 0.150826 O\n0.324164 0.580447 0.846832 O\n0.791279 0.136276 0.363087 O\n0.579037 0.314773 0.088971 O\n0.986626 0.830469 0.871027 O\n0.004761 0.787521 0.354038 O\n0.834203 0.321870 0.924894 O\n0.264102 0.858079 0.925682 O\n0.351141 0.342630 0.425723 O\n0.640810 0.060508 0.929371 O\n0.534803 0.760143 0.578153 O\n0.538613 0.260914 0.851377 O\n0.585556 0.561180 0.651891 O\n0.618195 0.536938 0.428563 O\n0.062422 0.088262 0.641717 O\n0.611577 0.571517 0.933543 O\n0.297244 0.852152 0.146786 O\n0.552781 0.585196 0.148390 O\n0.534948 0.255444 0.580934 O\n0.197872 0.067065 0.080123 O\n0.105042 0.579259 0.426267 O\n0.006812 0.762905 0.076858 O\n0.326314 0.561688 0.356501 O\n0.811611 0.914038 0.430221 O\n0.330313 0.355424 0.923050 O\n0.071994 0.081472 0.417695 O\n0.868919 0.008544 0.073817 O\n0.765679 0.137971 0.581759 O\n0.815508 0.452778 0.574819 O\n0.571854 0.225925 0.348856 O\n0.071854 0.275449 0.076859 O\n0.495468 0.776921 0.083270 O\n0.317016 0.850528 0.427172 O\n0.058694 0.315468 0.579210 O\n0.868021 0.023261 0.843576 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ba",
"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 5.603844030571512,
"density_atomic": 0.06321300811968693,
"volume": 1075.727955727869,
"volume_molar": 9.526742895382757,
"formula_full": "Ba16 Co14 O38",
"formula_reduced": "Ba8Co7O19",
"formula_anonymous": "A7B8C19",
"energy": -459.16175341,
"energy_per_atom": -6.752378726617647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -410.12375341,
"band_gap": 0.5323000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 25.9999986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.890000Z",
"spacegroup": 1
},
{
"id": "mp-30201",
"created_at": "2022-09-04T14:42:18.012458Z",
"structure_string": "Ba16 Co14 O42\n1.0\n0.000000 8.814649 10.073265\n5.828127 0.000000 10.073265\n5.828127 8.814649 0.000000\nBa Co O\n16 14 42\ndirect\n0.298042 0.032217 0.469251 Ba\n0.032217 0.298042 0.200490 Ba\n0.049510 0.780749 0.217783 Ba\n0.780749 0.049510 0.951958 Ba\n0.783215 0.550676 0.961900 Ba\n0.550676 0.783215 0.704210 Ba\n0.545790 0.288100 0.699324 Ba\n0.288100 0.545790 0.466785 Ba\n0.603883 0.076205 0.388490 Ba\n0.076205 0.603883 0.931423 Ba\n0.318577 0.861510 0.173795 Ba\n0.861510 0.318577 0.646117 Ba\n0.582745 0.582745 0.417255 Ba\n0.832745 0.832745 0.667255 Ba\n0.071120 0.071120 0.928880 Ba\n0.321120 0.321120 0.178880 Ba\n0.819289 0.679719 0.319334 Co\n0.679719 0.819289 0.181658 Co\n0.068342 0.930666 0.570281 Co\n0.930666 0.068342 0.430711 Co\n0.959579 0.541260 0.457830 Co\n0.541260 0.959579 0.041331 Co\n0.208669 0.792170 0.708740 Co\n0.792170 0.208669 0.290421 Co\n0.099933 0.400920 0.601364 Co\n0.400920 0.099933 0.897783 Co\n0.352217 0.648636 0.849080 Co\n0.648636 0.352217 0.150067 Co\n0.249239 0.249239 0.750761 Co\n0.499239 0.499239 0.000761 Co\n0.064602 0.006974 0.710424 O\n0.006974 0.064602 0.217999 O\n0.032001 0.539576 0.243026 O\n0.539576 0.032001 0.185398 O\n0.278578 0.793507 0.491885 O\n0.793507 0.278578 0.436030 O\n0.813970 0.758115 0.456493 O\n0.758115 0.813970 0.971422 O\n0.508651 0.564216 0.157695 O\n0.564216 0.508651 0.769438 O\n0.480562 0.092305 0.685784 O\n0.092305 0.480562 0.741349 O\n0.728233 0.344227 0.939177 O\n0.344227 0.728233 0.988363 O\n0.261637 0.310823 0.905773 O\n0.310823 0.261637 0.521767 O\n0.540040 0.815219 0.187165 O\n0.550053 0.097272 0.899579 O\n0.815219 0.540040 0.457576 O\n0.062835 0.792424 0.709960 O\n0.093094 0.261988 0.738732 O\n0.261988 0.093094 0.906186 O\n0.343814 0.511268 0.988012 O\n0.511268 0.343814 0.156906 O\n0.824462 0.601668 0.179498 O\n0.601668 0.824462 0.394373 O\n0.855627 0.070502 0.648332 O\n0.070502 0.855627 0.425538 O\n0.796903 0.350421 0.152728 O\n0.350421 0.796903 0.699947 O\n0.072420 0.072420 0.427580 O\n0.822420 0.822420 0.177580 O\n0.101973 0.326127 0.456515 O\n0.326127 0.101973 0.115385 O\n0.134615 0.793485 0.923873 O\n0.793485 0.134615 0.148027 O\n0.879842 0.548914 0.670275 O\n0.548914 0.879842 0.900969 O\n0.349031 0.579725 0.701086 O\n0.579725 0.349031 0.370158 O\n0.097272 0.550053 0.453097 O\n0.792424 0.062835 0.434781 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ba",
"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 5.927118709307829,
"density_atomic": 0.06956618884571204,
"volume": 1034.9855467817247,
"volume_molar": 8.656706454562656,
"formula_full": "Ba16 Co14 O42",
"formula_reduced": "Ba8(CoO3)7",
"formula_anonymous": "A7B8C21",
"energy": -488.83400883,
"energy_per_atom": -6.78936123375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.04800883,
"band_gap": 0.1522000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9974193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.288000Z",
"spacegroup": 43
},
{
"id": "mp-1178548",
"created_at": "2022-09-04T14:40:03.181803Z",
"structure_string": "Ba16 Co14 O38\n1.0\n0.000000 9.165538 10.367965\n5.784057 0.000000 10.367965\n5.784057 9.165538 0.000000\nBa Co O\n16 14 38\ndirect\n0.068557 0.068557 0.931443 Ba\n0.332410 0.853087 0.175019 Ba\n0.083567 0.751945 0.210158 Ba\n0.290211 0.538174 0.467443 Ba\n0.318557 0.318557 0.181443 Ba\n0.039842 0.295670 0.166433 Ba\n0.610516 0.074981 0.396913 Ba\n0.545828 0.782557 0.711826 Ba\n0.295670 0.039842 0.498055 Ba\n0.831890 0.831890 0.668110 Ba\n0.074981 0.610516 0.917590 Ba\n0.782557 0.545828 0.959789 Ba\n0.853087 0.332410 0.639484 Ba\n0.538174 0.290211 0.704172 Ba\n0.751945 0.083567 0.954330 Ba\n0.581890 0.581890 0.418110 Ba\n0.487161 0.487161 0.012839 Co\n0.421974 0.094604 0.872130 Co\n0.094604 0.421974 0.611292 Co\n0.237161 0.237161 0.762839 Co\n0.638708 0.377870 0.155396 Co\n0.792108 0.199740 0.283512 Co\n0.955003 0.035130 0.420474 Co\n0.377870 0.638708 0.828026 Co\n0.035130 0.955003 0.589393 Co\n0.199740 0.792108 0.724640 Co\n0.525360 0.966488 0.050260 Co\n0.660607 0.829526 0.214870 Co\n0.829526 0.660607 0.294997 Co\n0.966488 0.525360 0.457892 Co\n0.312794 0.267786 0.556407 O\n0.386987 0.693593 0.982214 O\n0.075509 0.278762 0.771630 O\n0.278762 0.075509 0.874099 O\n0.096656 0.560518 0.435987 O\n0.267786 0.312794 0.863013 O\n0.317051 0.111479 0.099799 O\n0.004269 0.081367 0.228802 O\n0.326107 0.591712 0.662528 O\n0.778329 0.150201 0.138521 O\n0.099059 0.829945 0.428389 O\n0.010309 0.566216 0.749001 O\n0.693593 0.386987 0.937206 O\n0.830347 0.587472 0.658288 O\n0.478370 0.375901 0.174491 O\n0.826108 0.028127 0.419759 O\n0.375901 0.478370 0.971238 O\n0.814013 0.343161 0.153344 O\n0.068166 0.068166 0.431834 O\n0.343161 0.814013 0.689482 O\n0.028127 0.826108 0.726006 O\n0.111479 0.317051 0.471671 O\n0.591712 0.326107 0.419653 O\n0.829945 0.099059 0.642607 O\n0.021198 0.564438 0.245731 O\n0.566216 0.010309 0.674475 O\n0.081367 0.004269 0.685562 O\n0.150201 0.778329 0.932949 O\n0.821611 0.607393 0.150941 O\n0.587472 0.830347 0.923893 O\n0.500999 0.575525 0.239691 O\n0.560518 0.096656 0.906839 O\n0.818166 0.818166 0.181834 O\n0.523994 0.830241 0.221873 O\n0.830241 0.523994 0.423892 O\n0.564438 0.021198 0.168633 O\n0.607393 0.821611 0.420055 O\n0.575525 0.500999 0.683784 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ba",
"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 5.483709624218895,
"density_atomic": 0.06185785669812832,
"volume": 1099.2944733252862,
"volume_molar": 9.735450080963144,
"formula_full": "Ba16 Co14 O38",
"formula_reduced": "Ba8Co7O19",
"formula_anonymous": "A7B8C19",
"energy": -458.27806182,
"energy_per_atom": -6.739383262058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -409.24006182,
"band_gap": 0.1603000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.9999824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.890000Z",
"spacegroup": 43
},
{
"id": "mp-510717",
"created_at": "2022-09-04T14:42:02.332347Z",
"structure_string": "Ba2 Co9 O14\n1.0\n9.858901 -2.875449 0.000000\n9.858901 2.875449 0.000000\n9.020247 0.000000 4.909305\nBa Co O\n2 9 14\ndirect\n0.884461 0.884461 0.884461 Ba\n0.115539 0.115539 0.115539 Ba\n0.232735 0.232735 0.232735 Co\n0.767265 0.767265 0.767265 Co\n0.587138 0.587138 0.587138 Co\n0.412862 0.412862 0.412862 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.395940 0.840992 0.395940 O\n0.395940 0.395940 0.840992 O\n0.840992 0.395940 0.395940 O\n0.604060 0.604060 0.159008 O\n0.159008 0.604060 0.604060 O\n0.604060 0.159008 0.604060 O\n0.299571 0.299571 0.299571 O\n0.700429 0.700429 0.700429 O\n0.783240 0.783240 0.322209 O\n0.322209 0.783240 0.783240 O\n0.783240 0.322209 0.783240 O\n0.677791 0.216760 0.216760 O\n0.216760 0.216760 0.677791 O\n0.216760 0.677791 0.216760 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Ba",
"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 6.13901942120652,
"density_atomic": 0.0898164372507914,
"volume": 278.3454873654512,
"volume_molar": 6.704942819302195,
"formula_full": "Ba2 Co9 O14",
"formula_reduced": "Ba2Co9O14",
"formula_anonymous": "A2B9C14",
"energy": -174.72786992,
"energy_per_atom": -6.989114796799999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.36786992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.2986795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.896000Z",
"spacegroup": 166
},
{
"id": "mp-1227941",
"created_at": "2022-09-04T14:42:29.397802Z",
"structure_string": "Ba1 Co1 O2\n1.0\n3.971951 0.000000 0.000000\n0.000000 3.971951 0.000000\n0.000000 0.000000 3.947836\nBa Co O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 6.085694272247814,
"density_atomic": 0.06422337492981108,
"volume": 62.28261913005273,
"volume_molar": 9.376867482566158,
"formula_full": "Ba1 Co1 O2",
"formula_reduced": "BaCoO2",
"formula_anonymous": "ABC2",
"energy": -26.35770259,
"energy_per_atom": -6.5894256475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.34570259,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6666037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.696000Z",
"spacegroup": 123
},
{
"id": "mp-19086",
"created_at": "2022-09-04T14:47:08.391889Z",
"structure_string": "Ba3 Co3 O6\n1.0\n2.957161 -5.121953 0.000000\n2.957161 5.121953 0.000000\n0.000000 0.000000 6.893892\nBa Co O\n3 3 6\ndirect\n0.653293 0.000000 0.833333 Ba\n0.000000 0.653293 0.166667 Ba\n0.346707 0.346707 0.500000 Ba\n0.401245 0.401245 0.000000 Co\n0.000000 0.598755 0.666667 Co\n0.598755 0.000000 0.333333 Co\n0.128047 0.430780 0.870882 O\n0.569220 0.697268 0.204215 O\n0.302732 0.871953 0.537548 O\n0.697268 0.569220 0.795785 O\n0.430780 0.128047 0.129118 O\n0.871953 0.302732 0.462452 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 5.444941560556691,
"density_atomic": 0.05746140171865394,
"volume": 208.83583833814464,
"volume_molar": 10.480323451707594,
"formula_full": "Ba3 Co3 O6",
"formula_reduced": "BaCoO2",
"formula_anonymous": "ABC2",
"energy": -81.38814568000001,
"energy_per_atom": -6.782345473333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.35214568,
"band_gap": 0.3965999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.0007115,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.737000Z",
"spacegroup": 152
},
{
"id": "mp-16887",
"created_at": "2022-09-04T14:46:29.984570Z",
"structure_string": "Ba8 Co4 O16\n1.0\n7.699186 0.000000 0.000000\n0.000000 6.109721 0.000000\n0.000000 5.520743 10.520037\nBa Co O\n8 4 16\ndirect\n0.000177 0.965221 0.308147 Ba\n0.500177 0.034779 0.191853 Ba\n0.999823 0.034779 0.691853 Ba\n0.499823 0.965221 0.808147 Ba\n0.652314 0.315857 0.421757 Ba\n0.152314 0.684143 0.078243 Ba\n0.347686 0.684143 0.578243 Ba\n0.847686 0.315857 0.921757 Ba\n0.222736 0.339065 0.417522 Co\n0.722736 0.660935 0.082478 Co\n0.777264 0.660935 0.582478 Co\n0.277264 0.339065 0.917522 Co\n0.318634 0.247644 0.573554 O\n0.818634 0.752356 0.926446 O\n0.681366 0.752356 0.426446 O\n0.181366 0.247644 0.073554 O\n0.327597 0.139847 0.362804 O\n0.827597 0.860153 0.137196 O\n0.672403 0.860153 0.637196 O\n0.172403 0.139847 0.862804 O\n0.269606 0.660354 0.315812 O\n0.769606 0.339646 0.184188 O\n0.730394 0.339646 0.684188 O\n0.230394 0.660354 0.815812 O\n0.505814 0.286926 0.928337 O\n0.005814 0.713074 0.571663 O\n0.494186 0.713074 0.071663 O\n0.994186 0.286926 0.428337 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 5.33648629440614,
"density_atomic": 0.05658151526614926,
"volume": 494.86126110785546,
"volume_molar": 10.643300610937924,
"formula_full": "Ba8 Co4 O16",
"formula_reduced": "Ba2CoO4",
"formula_anonymous": "AB2C4",
"energy": -188.26399184,
"energy_per_atom": -6.723713994285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.71999184,
"band_gap": 0.3179,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000394,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.561000Z",
"spacegroup": 14
},
{
"id": "mp-1048116",
"created_at": "2022-09-04T14:46:58.995242Z",
"structure_string": "Ba2 Co3 O8\n1.0\n3.846696 0.000000 0.000000\n0.000000 3.846696 0.000000\n0.000000 0.000000 12.177581\nBa Co O\n2 3 8\ndirect\n0.500000 0.500000 0.172361 Ba\n0.500000 0.500000 0.827639 Ba\n0.000000 0.000000 0.336241 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.663759 Co\n0.000000 0.500000 0.348004 O\n0.500000 0.000000 0.348004 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.169703 O\n0.000000 0.500000 0.651996 O\n0.500000 0.000000 0.651996 O\n0.000000 0.000000 0.830297 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ba",
"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 5.339829561692667,
"density_atomic": 0.07214505911138594,
"volume": 180.19251990533527,
"volume_molar": 8.347267067454084,
"formula_full": "Ba2 Co3 O8",
"formula_reduced": "Ba2Co3O8",
"formula_anonymous": "A2B3C8",
"energy": -84.36712596,
"energy_per_atom": -6.48977892,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.95712596,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.6936256,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.260000Z",
"spacegroup": 123
},
{
"id": "mp-1041292",
"created_at": "2022-09-04T14:41:02.168715Z",
"structure_string": "Ba1 Co4 O8\n1.0\n2.793018 -4.837650 0.000000\n2.793018 4.837650 0.000000\n0.000000 0.000000 7.754941\nBa Co O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.761087 Co\n0.666667 0.333333 0.761087 Co\n0.333333 0.666667 0.238913 Co\n0.666667 0.333333 0.238913 Co\n0.358049 0.358049 0.716232 O\n0.641951 0.000000 0.716232 O\n0.000000 0.641951 0.716232 O\n0.641951 0.641951 0.283768 O\n0.000000 0.358049 0.283768 O\n0.358049 0.000000 0.283768 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ba",
"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 3.970249574090745,
"density_atomic": 0.062033556346445695,
"volume": 209.56399674069073,
"volume_molar": 9.707876050774008,
"formula_full": "Ba1 Co4 O8",
"formula_reduced": "Ba(CoO2)4",
"formula_anonymous": "AB4C8",
"energy": -85.98196736,
"energy_per_atom": -6.613997489230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.93396736,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9933136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.420000Z",
"spacegroup": 162
},
{
"id": "mp-1402976",
"created_at": "2022-09-04T14:44:55.689614Z",
"structure_string": "Ba2 Co3 O7\n1.0\n3.733906 0.000000 0.000000\n0.000000 3.748282 0.000000\n0.000000 0.000000 12.997135\nBa Co O\n2 3 7\ndirect\n0.000000 0.000000 0.807433 Ba\n0.000000 0.000000 0.193322 Ba\n0.500000 0.500000 0.625415 Co\n0.500000 0.500000 0.372975 Co\n0.500000 0.500000 0.000151 Co\n0.500000 0.000000 0.999867 O\n0.000000 0.500000 0.641950 O\n0.000000 0.500000 0.352893 O\n0.500000 0.000000 0.639659 O\n0.500000 0.000000 0.368480 O\n0.500000 0.500000 0.861332 O\n0.500000 0.500000 0.138456 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 5.143523623781422,
"density_atomic": 0.0659687079622983,
"volume": 181.90442666935522,
"volume_molar": 9.128783852249624,
"formula_full": "Ba2 Co3 O7",
"formula_reduced": "Ba2Co3O7",
"formula_anonymous": "A2B3C7",
"energy": -79.55678243,
"energy_per_atom": -6.629731869166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.83378243,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0129629,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.982000Z",
"spacegroup": 47
},
{
"id": "mp-1195315",
"created_at": "2022-09-04T14:47:00.150937Z",
"structure_string": "Ba24 Co22 O66\n1.0\n10.025450 5.790411 0.000000\n-10.025450 5.790411 0.000000\n0.000000 5.726792 13.645562\nBa Co O\n24 22 66\ndirect\n0.131090 0.549562 0.080481 Ba\n0.450438 0.868910 0.419519 Ba\n0.868910 0.450438 0.919519 Ba\n0.549562 0.131090 0.580481 Ba\n0.962435 0.381719 0.410051 Ba\n0.618281 0.037565 0.089949 Ba\n0.037565 0.618281 0.589949 Ba\n0.381719 0.962435 0.910051 Ba\n0.209733 0.790267 0.250000 Ba\n0.790267 0.209733 0.750000 Ba\n0.698478 0.301522 0.250000 Ba\n0.301522 0.698478 0.750000 Ba\n0.958841 0.871327 0.416509 Ba\n0.128673 0.041159 0.083491 Ba\n0.041159 0.128673 0.583491 Ba\n0.871327 0.958841 0.916509 Ba\n0.228659 0.302786 0.251705 Ba\n0.697214 0.771341 0.248295 Ba\n0.771341 0.697214 0.748295 Ba\n0.302786 0.228659 0.751705 Ba\n0.629719 0.547805 0.073388 Ba\n0.452195 0.370281 0.426612 Ba\n0.370281 0.452195 0.926612 Ba\n0.547805 0.629719 0.573388 Ba\n0.878313 0.121687 0.250000 Co\n0.121687 0.878313 0.750000 Co\n0.973425 0.225102 0.053440 Co\n0.774898 0.026575 0.446560 Co\n0.026575 0.774898 0.946560 Co\n0.225102 0.973425 0.553440 Co\n0.934497 0.684063 0.132723 Co\n0.315937 0.065503 0.367277 Co\n0.065503 0.315937 0.867277 Co\n0.684063 0.934497 0.632723 Co\n0.843996 0.593987 0.312804 Co\n0.406013 0.156004 0.187196 Co\n0.156004 0.406013 0.687196 Co\n0.593987 0.843996 0.812804 Co\n0.757124 0.506405 0.488582 Co\n0.493595 0.242876 0.011418 Co\n0.242876 0.493595 0.511418 Co\n0.506405 0.757124 0.988582 Co\n0.329557 0.581362 0.339099 Co\n0.418638 0.670443 0.160901 Co\n0.670443 0.418638 0.660901 Co\n0.581362 0.329557 0.839099 Co\n0.907247 0.799798 0.044105 O\n0.200202 0.092753 0.455895 O\n0.092753 0.200202 0.955895 O\n0.799798 0.907247 0.544105 O\n0.726355 0.623143 0.400681 O\n0.376857 0.273645 0.099319 O\n0.273645 0.376857 0.599319 O\n0.623143 0.726355 0.900681 O\n0.447551 0.552449 0.250000 O\n0.552449 0.447551 0.750000 O\n0.906349 0.584053 0.047145 O\n0.415947 0.093651 0.452855 O\n0.093651 0.415947 0.952855 O\n0.584053 0.906349 0.547145 O\n0.595673 0.273411 0.098186 O\n0.726589 0.404327 0.401814 O\n0.404327 0.726589 0.901814 O\n0.273411 0.595673 0.598186 O\n0.227099 0.552194 0.249324 O\n0.447806 0.772901 0.250676 O\n0.772901 0.447806 0.750676 O\n0.552194 0.227099 0.749324 O\n0.948617 0.624782 0.399038 O\n0.375218 0.051383 0.100962 O\n0.051383 0.375218 0.600962 O\n0.624782 0.948617 0.899038 O\n0.123467 0.802403 0.040457 O\n0.197597 0.876533 0.459543 O\n0.876533 0.197597 0.959543 O\n0.802403 0.123467 0.540457 O\n0.858455 0.254221 0.137784 O\n0.745779 0.141545 0.362216 O\n0.141545 0.745779 0.862216 O\n0.254221 0.858455 0.637784 O\n0.961933 0.565241 0.224793 O\n0.434759 0.038067 0.275207 O\n0.038067 0.434759 0.775207 O\n0.565241 0.961933 0.724793 O\n0.212169 0.612185 0.423271 O\n0.387815 0.787831 0.076729 O\n0.787831 0.387815 0.576729 O\n0.612185 0.212169 0.923271 O\n0.081414 0.259581 0.133417 O\n0.740419 0.918586 0.366583 O\n0.918586 0.740419 0.866583 O\n0.259581 0.081414 0.633417 O\n0.036311 0.857242 0.644170 O\n0.142758 0.963689 0.855830 O\n0.963689 0.142758 0.355830 O\n0.857242 0.036311 0.144170 O\n0.961899 0.783449 0.223246 O\n0.216551 0.038101 0.276754 O\n0.038101 0.216551 0.776754 O\n0.783449 0.961899 0.723246 O\n0.213767 0.390953 0.424132 O\n0.609047 0.786233 0.075868 O\n0.786233 0.609047 0.575868 O\n0.390953 0.213767 0.924132 O\n0.389083 0.565022 0.075994 O\n0.434978 0.610917 0.424006 O\n0.610917 0.434978 0.924006 O\n0.565022 0.389083 0.575994 O\n0.742290 0.565285 0.223427 O\n0.434715 0.257710 0.276573 O\n0.257710 0.434715 0.776573 O\n0.565285 0.742290 0.723427 O\n",
"nsites": 112,
"nelements": 3,
"elements": [
"Ba",
"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 5.9201831013238655,
"density_atomic": 0.07069412668361473,
"volume": 1584.2900288060143,
"volume_molar": 8.51858710547703,
"formula_full": "Ba24 Co22 O66",
"formula_reduced": "Ba12(CoO3)11",
"formula_anonymous": "A11B12C33",
"energy": -760.0924693200001,
"energy_per_atom": -6.786539904642858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -678.71446932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0011918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.296000Z",
"spacegroup": 15
}
]
}