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=10217",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=10215",
"results": [
{
"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-1283250",
"created_at": "2022-09-04T14:41:33.483849Z",
"structure_string": "Ba4 Co4 O12\n1.0\n5.726464 0.000724 0.014600\n2.863981 4.954402 0.009853\n0.023697 0.004285 9.707598\nBa Co O\n4 4 12\ndirect\n0.333539 0.333430 0.499682 Ba\n0.332833 0.333629 0.000089 Ba\n0.666597 0.666702 0.249762 Ba\n0.666719 0.666273 0.750161 Ba\n0.000735 0.999295 0.625008 Co\n0.998358 0.000811 0.875154 Co\n0.999270 0.000792 0.125264 Co\n0.001611 0.998943 0.374604 Co\n0.854155 0.853564 0.494977 O\n0.853755 0.853895 0.994971 O\n0.707303 0.146139 0.247064 O\n0.706695 0.146670 0.748995 O\n0.293986 0.852985 0.501184 O\n0.291595 0.854710 0.002692 O\n0.854502 0.292274 0.503377 O\n0.851891 0.295739 0.003005 O\n0.148342 0.704414 0.247531 O\n0.146018 0.706895 0.746188 O\n0.145605 0.147101 0.255152 O\n0.146484 0.145742 0.755141 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 5.891197337198421,
"density_atomic": 0.07262313260882268,
"volume": 275.3943444952729,
"volume_molar": 8.292317535292323,
"formula_full": "Ba4 Co4 O12",
"formula_reduced": "BaCoO3",
"formula_anonymous": "ABC3",
"energy": -136.52115504,
"energy_per_atom": -6.826057752,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.72515504,
"band_gap": 1.1424000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0037181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.631000Z",
"spacegroup": 12
},
{
"id": "mp-1345066",
"created_at": "2022-09-04T14:45:43.043071Z",
"structure_string": "Ba2 Co8 O14\n1.0\n3.181274 -5.510127 0.000000\n3.181274 5.510127 0.000000\n0.000000 0.000000 10.138961\nBa Co O\n2 8 14\ndirect\n0.666667 0.333333 0.496419 Ba\n0.333333 0.666667 0.996419 Ba\n0.826869 0.173131 0.187186 Co\n0.653738 0.826869 0.687186 Co\n0.173131 0.346262 0.687186 Co\n0.826869 0.653738 0.187186 Co\n0.346262 0.173131 0.187186 Co\n0.173131 0.826869 0.687186 Co\n0.000000 0.000000 0.438019 Co\n0.000000 0.000000 0.938019 Co\n0.850292 0.149708 0.013124 O\n0.700584 0.850292 0.513124 O\n0.149708 0.299416 0.513124 O\n0.850292 0.700584 0.013124 O\n0.299416 0.149708 0.013124 O\n0.149708 0.850292 0.513124 O\n0.000000 0.000000 0.750591 O\n0.000000 0.000000 0.250591 O\n0.515893 0.484107 0.256031 O\n0.031786 0.515893 0.756031 O\n0.484107 0.968214 0.756031 O\n0.515893 0.031786 0.256031 O\n0.484107 0.515893 0.756031 O\n0.968214 0.484107 0.256031 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 4.5319432728054405,
"density_atomic": 0.06751886119425979,
"volume": 355.4562321622864,
"volume_molar": 8.919197767085533,
"formula_full": "Ba2 Co8 O14",
"formula_reduced": "BaCo4O7",
"formula_anonymous": "AB4C7",
"energy": -161.38897051,
"energy_per_atom": -6.724540437916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.66697051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0006091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.708000Z",
"spacegroup": 186
},
{
"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-1076782",
"created_at": "2022-09-04T14:42:45.738637Z",
"structure_string": "Ba1 Co1 O3\n1.0\n3.981593 0.000000 0.000000\n0.000000 3.981593 0.000000\n0.000000 0.000000 3.981593\nBa Co O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 6.4258118321765165,
"density_atomic": 0.07921353811403982,
"volume": 63.120523575171546,
"volume_molar": 7.602413556291631,
"formula_full": "Ba1 Co1 O3",
"formula_reduced": "BaCoO3",
"formula_anonymous": "ABC3",
"energy": -33.02443839,
"energy_per_atom": -6.604887678,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.32543839,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.579829,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.823000Z",
"spacegroup": 221
},
{
"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-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-1247530",
"created_at": "2022-09-04T14:46:56.791367Z",
"structure_string": "Ba2 Co1 N2\n1.0\n0.000000 -4.119720 0.000000\n-4.121873 0.000000 0.000000\n2.060936 2.059860 -6.433342\nBa Co N\n2 1 2\ndirect\n0.857950 0.857950 0.215899 Ba\n0.142050 0.142050 0.784101 Ba\n0.500000 0.500000 0.500000 Co\n0.366796 0.366796 0.233592 N\n0.633204 0.633204 0.766408 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Co",
"N"
],
"chemical_system": "Ba-Co-N",
"density": 5.496412114558659,
"density_atomic": 0.04576896152546458,
"volume": 109.24434012377884,
"volume_molar": 13.157695869174239,
"formula_full": "Ba2 Co1 N2",
"formula_reduced": "Ba2CoN2",
"formula_anonymous": "AB2C2",
"energy": -30.22198532,
"energy_per_atom": -6.044397064,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.49998532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0007928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.363000Z",
"spacegroup": 139
},
{
"id": "mp-1246164",
"created_at": "2022-09-04T14:46:26.512544Z",
"structure_string": "Ba6 Co2 N6\n1.0\n8.106910 -0.002934 0.000000\n-4.055994 7.023069 0.000000\n0.000000 0.000000 5.632527\nBa Co N\n6 2 6\ndirect\n0.918285 0.636003 0.250000 Ba\n0.717946 0.081831 0.250000 Ba\n0.363899 0.282453 0.250000 Ba\n0.081715 0.363997 0.750000 Ba\n0.282054 0.918169 0.750000 Ba\n0.636101 0.717547 0.750000 Ba\n0.666656 0.333089 0.750000 Co\n0.333344 0.666911 0.250000 Co\n0.871827 0.558884 0.750000 N\n0.686827 0.128125 0.750000 N\n0.441448 0.313444 0.750000 N\n0.128173 0.441116 0.250000 N\n0.313173 0.871875 0.250000 N\n0.558552 0.686556 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Co",
"N"
],
"chemical_system": "Ba-Co-N",
"density": 5.313076194773482,
"density_atomic": 0.0436649783910662,
"volume": 320.62308320904566,
"volume_molar": 13.79169527135761,
"formula_full": "Ba6 Co2 N6",
"formula_reduced": "Ba3CoN3",
"formula_anonymous": "AB3C3",
"energy": -83.54560017,
"energy_per_atom": -5.967542869285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.37960017,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1117797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.250000Z",
"spacegroup": 176
},
{
"id": "mp-1245810",
"created_at": "2022-09-04T14:41:30.155609Z",
"structure_string": "Ba6 Co6 N10\n1.0\n6.333266 -0.262542 -0.599821\n-1.130232 7.743183 0.383779\n-2.891539 -2.783032 7.874339\nBa Co N\n6 6 10\ndirect\n0.761185 0.423657 0.612293 Ba\n0.238815 0.576343 0.387707 Ba\n0.648757 0.875891 0.860389 Ba\n0.351243 0.124109 0.139611 Ba\n0.701502 0.715502 0.228814 Ba\n0.298498 0.284498 0.771186 Ba\n0.903378 0.330662 0.973361 Co\n0.096622 0.669338 0.026639 Co\n0.753901 0.004110 0.576137 Co\n0.246099 0.995890 0.423863 Co\n0.050153 0.832820 0.682782 Co\n0.949847 0.167180 0.317218 Co\n0.818322 0.161006 0.774530 N\n0.181678 0.838994 0.225470 N\n0.722555 0.760936 0.554779 N\n0.277445 0.239064 0.445221 N\n0.773309 0.528005 0.935391 N\n0.226691 0.471995 0.064609 N\n0.228434 0.912737 0.588548 N\n0.771566 0.087263 0.411452 N\n0.155183 0.771021 0.872422 N\n0.844817 0.228979 0.127578 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Co",
"N"
],
"chemical_system": "Ba-Co-N",
"density": 5.825936330663809,
"density_atomic": 0.05857960598944669,
"volume": 375.55732286699526,
"volume_molar": 10.28026846251733,
"formula_full": "Ba6 Co6 N10",
"formula_reduced": "Ba3Co3N5",
"formula_anonymous": "A3B3C5",
"energy": -147.33416814,
"energy_per_atom": -6.6970076427272724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.72416814,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0786457,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.544000Z",
"spacegroup": 2
},
{
"id": "mp-1246144",
"created_at": "2022-09-04T14:43:01.015330Z",
"structure_string": "Ba8 Co2 N8\n1.0\n7.301796 -0.062983 0.678214\n2.588992 6.283868 -0.257545\n2.840166 1.998322 9.060689\nBa Co N\n8 2 8\ndirect\n0.811132 0.607276 0.157387 Ba\n0.188868 0.392724 0.842613 Ba\n0.679315 0.173450 0.030611 Ba\n0.320685 0.826550 0.969389 Ba\n0.772506 0.436008 0.650310 Ba\n0.227494 0.563992 0.349690 Ba\n0.243525 0.940298 0.550264 Ba\n0.756475 0.059702 0.449736 Ba\n0.816683 0.815653 0.785637 Co\n0.183317 0.184347 0.214363 Co\n0.974772 0.728123 0.602311 N\n0.025228 0.271877 0.397689 N\n0.991083 0.845507 0.863298 N\n0.008917 0.154493 0.136702 N\n0.743161 0.580360 0.900523 N\n0.256839 0.419640 0.099477 N\n0.389934 0.948613 0.231806 N\n0.610066 0.051387 0.768194 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Co",
"N"
],
"chemical_system": "Ba-Co-N",
"density": 5.349093661706277,
"density_atomic": 0.04364457673791139,
"volume": 412.42237513474373,
"volume_molar": 13.798142197971949,
"formula_full": "Ba8 Co2 N8",
"formula_reduced": "Ba4CoN4",
"formula_anonymous": "AB4C4",
"energy": -104.25261108,
"energy_per_atom": -5.791811726666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.36461108,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.501000Z",
"spacegroup": 2
},
{
"id": "mp-1247283",
"created_at": "2022-09-04T14:47:23.137156Z",
"structure_string": "Ba6 Co4 N8\n1.0\n7.860503 0.081411 -0.163908\n-5.891790 7.528997 0.000000\n-0.246045 -0.192541 5.499893\nBa Co N\n6 4 8\ndirect\n0.303072 0.024874 0.088096 Ba\n0.696928 0.721802 0.411904 Ba\n0.696928 0.975126 0.911904 Ba\n0.303072 0.278198 0.588096 Ba\n0.000000 0.626312 0.750000 Ba\n0.000000 0.373688 0.250000 Ba\n0.603698 0.189913 0.586488 Co\n0.396302 0.586216 0.913512 Co\n0.396302 0.810087 0.413512 Co\n0.603698 0.413784 0.086488 Co\n0.331817 0.955387 0.581438 N\n0.668183 0.623570 0.918562 N\n0.668183 0.044613 0.418563 N\n0.331817 0.376430 0.081437 N\n0.656113 0.290319 0.885602 N\n0.343887 0.634206 0.614398 N\n0.343887 0.709681 0.114398 N\n0.656113 0.365794 0.385602 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Co",
"N"
],
"chemical_system": "Ba-Co-N",
"density": 5.938606155791798,
"density_atomic": 0.05493809170986983,
"volume": 327.6415222985664,
"volume_molar": 10.96168536723692,
"formula_full": "Ba6 Co4 N8",
"formula_reduced": "Ba3(CoN2)2",
"formula_anonymous": "A2B3C4",
"energy": -112.53147546,
"energy_per_atom": -6.251748636666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.64347546,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.767000Z",
"spacegroup": 15
}
]
}