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=-structure_string&page=11505",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-structure_string&page=11503",
"results": [
{
"id": "mp-1182186",
"created_at": "2022-09-04T14:42:22.651002Z",
"structure_string": "Ba2 Y2 Mn4 O10\n1.0\n-5.616215 -0.000031 0.000010\n0.000031 5.616215 0.000000\n0.000014 0.000000 -7.801457\nBa Y Mn O\n2 2 4 10\ndirect\n0.250002 0.250000 0.000012 Ba\n0.749998 0.749999 0.000012 Ba\n0.250002 0.250000 0.500001 Y\n0.749998 0.750000 0.500001 Y\n0.749999 0.250000 0.723000 Mn\n0.250003 0.750001 0.276993 Mn\n0.250001 0.750000 0.746572 Mn\n0.750000 0.250000 0.253405 Mn\n0.249997 0.750000 0.007942 O\n0.750004 0.250000 0.992044 O\n0.009355 0.990641 0.319305 O\n0.490636 0.509361 0.319303 O\n0.490639 0.990642 0.319303 O\n0.009354 0.509356 0.319305 O\n0.509366 0.490637 0.680702 O\n0.990639 0.009363 0.680700 O\n0.509364 0.009361 0.680701 O\n0.990643 0.490639 0.680699 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Y",
"density": 5.615906121949268,
"density_atomic": 0.073149158735178,
"volume": 246.0725497222111,
"volume_molar": 8.232686286662522,
"formula_full": "Ba2 Y2 Mn4 O10",
"formula_reduced": "BaYMn2O5",
"formula_anonymous": "ABC2D5",
"energy": -153.03326327999997,
"energy_per_atom": -8.50184796,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.49126328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999722,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.213000Z",
"spacegroup": 129
},
{
"id": "mp-1272925",
"created_at": "2022-09-04T14:42:12.397207Z",
"structure_string": "Ba2 Y2 Mn4 O10\n1.0\n-0.000170 5.614208 0.000163\n5.614208 -0.000170 0.000164\n2.806788 2.806790 -7.826867\nBa Y Mn O\n2 2 4 10\ndirect\n0.749998 0.250003 0.999998 Ba\n0.250002 0.749997 0.999998 Ba\n0.499992 0.999991 0.500019 Y\n0.999990 0.499991 0.500019 Y\n0.888076 0.888074 0.723846 Mn\n0.111923 0.111925 0.276158 Mn\n0.376399 0.376397 0.747205 Mn\n0.623607 0.623609 0.252780 Mn\n0.245930 0.245928 0.008147 O\n0.754120 0.754119 0.991753 O\n0.331371 0.331372 0.319597 O\n0.849013 0.849015 0.319630 O\n0.331376 0.849033 0.319597 O\n0.849032 0.331378 0.319596 O\n0.668600 0.668599 0.680423 O\n0.150995 0.150994 0.680390 O\n0.150979 0.668596 0.680422 O\n0.668597 0.150978 0.680421 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Y",
"density": 5.60155992230351,
"density_atomic": 0.07296229442292879,
"volume": 246.7027680854209,
"volume_molar": 8.25377108495578,
"formula_full": "Ba2 Y2 Mn4 O10",
"formula_reduced": "BaYMn2O5",
"formula_anonymous": "ABC2D5",
"energy": -152.94253257,
"energy_per_atom": -8.496807365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.40053257,
"band_gap": 1.2046,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.637000Z",
"spacegroup": 139
},
{
"id": "mp-1042473",
"created_at": "2022-09-04T14:39:27.653439Z",
"structure_string": "Ba2 Y2 Mn2 Cu2 O10\n1.0\n-3.891134 3.908084 0.000920\n-3.891151 -3.908099 0.000907\n-3.892982 0.000007 7.829669\nBa Y Mn Cu O\n2 2 2 2 10\ndirect\n0.005127 0.005147 0.989678 Ba\n0.505144 0.505130 0.989681 Ba\n0.270360 0.270365 0.459357 Y\n0.770364 0.770351 0.459357 Y\n0.150405 0.650421 0.698983 Mn\n0.649966 0.149972 0.699815 Mn\n0.379572 0.879583 0.240730 Cu\n0.876704 0.376699 0.246546 Cu\n0.024707 0.524709 0.951118 O\n0.523822 0.023819 0.952967 O\n0.427915 0.927915 0.643337 O\n0.928720 0.428716 0.643385 O\n0.929799 0.928380 0.641602 O\n0.428380 0.429802 0.641602 O\n0.108919 0.608915 0.279994 O\n0.610971 0.110965 0.280016 O\n0.109580 0.111624 0.278834 O\n0.611627 0.609579 0.278834 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Mn",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Mn-O-Y",
"density": 5.923944789800543,
"density_atomic": 0.0755975889413233,
"volume": 238.10283174468813,
"volume_molar": 7.966048711783936,
"formula_full": "Ba2 Y2 Mn2 Cu2 O10",
"formula_reduced": "BaYMnCuO5",
"formula_anonymous": "ABCDE5",
"energy": -138.42290659,
"energy_per_atom": -7.690161477222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.21690659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.7502638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.783000Z",
"spacegroup": 99
},
{
"id": "mp-1308658",
"created_at": "2022-09-04T14:46:35.771342Z",
"structure_string": "Ba2 Y2 Mn2 Cu2 O10\n1.0\n3.839279 -0.000320 0.000020\n0.000391 -3.935002 7.975199\n0.000697 -7.869641 0.000176\nBa Y Mn Cu O\n2 2 2 2 10\ndirect\n0.999997 0.993046 0.503399 Ba\n0.999991 0.993058 0.003563 Ba\n0.999984 0.459689 0.270118 Y\n0.999992 0.459713 0.770141 Y\n0.499999 0.703825 0.898122 Mn\n0.500025 0.705021 0.397541 Mn\n0.500008 0.246941 0.626471 Cu\n0.500017 0.247128 0.126284 Cu\n0.499991 0.946261 0.776913 O\n0.499997 0.947277 0.276383 O\n0.999988 0.658692 0.920691 O\n0.999998 0.660819 0.419663 O\n0.499996 0.619429 0.190590 O\n0.499994 0.619442 0.690122 O\n0.000009 0.295214 0.102383 O\n0.000001 0.297289 0.601353 O\n0.500018 0.261475 0.368714 O\n0.499984 0.261516 0.869638 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Mn",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Mn-O-Y",
"density": 5.8537508709178185,
"density_atomic": 0.07470181910987364,
"volume": 240.95798756286067,
"volume_molar": 8.061571768610424,
"formula_full": "Ba2 Y2 Mn2 Cu2 O10",
"formula_reduced": "BaYMnCuO5",
"formula_anonymous": "ABCDE5",
"energy": -138.46830064,
"energy_per_atom": -7.692683368888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.26230064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9308299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.764000Z",
"spacegroup": 25
},
{
"id": "mp-42020",
"created_at": "2022-09-04T14:42:18.366418Z",
"structure_string": "Ba2 Y2 Mn2 Co2 O10\n1.0\n5.559670 0.000000 0.000000\n0.000000 5.559670 0.000000\n0.000000 0.000000 7.786331\nBa Y Mn Co O\n2 2 2 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Y\n0.500000 0.000000 0.733160 Mn\n0.000000 0.500000 0.266840 Mn\n0.500000 0.000000 0.265467 Co\n0.000000 0.500000 0.734533 Co\n0.500000 0.000000 0.997440 O\n0.753992 0.746008 0.316982 O\n0.746008 0.753992 0.683018 O\n0.753992 0.253992 0.316982 O\n0.746008 0.246008 0.683018 O\n0.000000 0.500000 0.002560 O\n0.246008 0.746008 0.316982 O\n0.253992 0.753992 0.683018 O\n0.246008 0.253992 0.316982 O\n0.253992 0.246008 0.683018 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Mn",
"Co",
"O"
],
"chemical_system": "Ba-Co-Mn-O-Y",
"density": 5.796982789372018,
"density_atomic": 0.07478966959515379,
"volume": 240.67495012929382,
"volume_molar": 8.052102372692154,
"formula_full": "Ba2 Y2 Mn2 Co2 O10",
"formula_reduced": "BaYMnCoO5",
"formula_anonymous": "ABCDE5",
"energy": -145.60308592999996,
"energy_per_atom": -8.089060329444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.12108593,
"band_gap": 0.2053999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.240000Z",
"spacegroup": 129
},
{
"id": "mp-1281144",
"created_at": "2022-09-04T14:44:00.469969Z",
"structure_string": "Ba2 Y2 Mn2 Co2 O10\n1.0\n-3.999423 3.912500 -0.007935\n-4.003853 -3.916756 0.003755\n-3.997812 -0.012660 7.736009\nBa Y Mn Co O\n2 2 2 2 10\ndirect\n0.007742 0.006081 0.989353 Ba\n0.503632 0.500470 0.990152 Ba\n0.249698 0.249461 0.502077 Y\n0.749039 0.748947 0.501413 Y\n0.363378 0.862795 0.273766 Mn\n0.872595 0.374154 0.253194 Mn\n0.131376 0.631950 0.736839 Co\n0.633005 0.122452 0.744248 Co\n0.497353 0.998691 0.002874 O\n0.001906 0.508639 0.989690 O\n0.414739 0.916263 0.685239 O\n0.899277 0.400124 0.685711 O\n0.923874 0.894239 0.682631 O\n0.391066 0.424139 0.685964 O\n0.581774 0.081550 0.315431 O\n0.102416 0.602612 0.316006 O\n0.096216 0.082785 0.321102 O\n0.580910 0.594647 0.324307 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Mn",
"Co",
"O"
],
"chemical_system": "Ba-Co-Mn-O-Y",
"density": 5.754948654515487,
"density_atomic": 0.07424736695740891,
"volume": 242.4328395419797,
"volume_molar": 8.110914914268308,
"formula_full": "Ba2 Y2 Mn2 Co2 O10",
"formula_reduced": "BaYMnCoO5",
"formula_anonymous": "ABCDE5",
"energy": -145.47816415,
"energy_per_atom": -8.082120230555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.99616415,
"band_gap": 0.9489,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0045272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.429000Z",
"spacegroup": 42
},
{
"id": "mp-1297861",
"created_at": "2022-09-04T14:45:28.857220Z",
"structure_string": "Ba2 Y2 Mn2 Co2 O10\n1.0\n3.992544 3.915881 -0.000173\n-3.991287 3.914658 -0.001829\n0.000400 -0.001278 7.770618\nBa Y Mn Co O\n2 2 2 2 10\ndirect\n0.999874 0.002496 0.989946 Ba\n0.502809 0.499683 0.990690 Ba\n0.999160 0.001180 0.501191 Y\n0.501028 0.499141 0.501265 Y\n0.999971 0.500054 0.274424 Mn\n0.499552 0.999461 0.254609 Mn\n0.005937 0.505900 0.743498 Co\n0.499619 0.999593 0.737295 Co\n0.499202 0.999111 0.988423 O\n0.998352 0.498201 0.002222 O\n0.241113 0.257048 0.683660 O\n0.757164 0.741441 0.683562 O\n0.265485 0.765468 0.683577 O\n0.731462 0.231747 0.684134 O\n0.240246 0.259611 0.315263 O\n0.759431 0.740189 0.315197 O\n0.241412 0.741445 0.325479 O\n0.758183 0.258231 0.325561 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Mn",
"Co",
"O"
],
"chemical_system": "Ba-Co-Mn-O-Y",
"density": 5.74386704674142,
"density_atomic": 0.07410439779325596,
"volume": 242.9005637454641,
"volume_molar": 8.126563253102987,
"formula_full": "Ba2 Y2 Mn2 Co2 O10",
"formula_reduced": "BaYMnCoO5",
"formula_anonymous": "ABCDE5",
"energy": -145.37821379,
"energy_per_atom": -8.076567432777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.89621379,
"band_gap": 0.2175000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0025622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.811000Z",
"spacegroup": 35
},
{
"id": "mp-1277516",
"created_at": "2022-09-04T14:39:39.618628Z",
"structure_string": "Ba2 Y2 Mn2 Co2 O10\n1.0\n-3.977366 3.963750 0.000418\n-3.971300 -3.957631 0.002999\n-3.977300 -0.000474 7.656256\nBa Y Mn Co O\n2 2 2 2 10\ndirect\n0.999880 0.004060 0.993750 Ba\n0.503081 0.500097 0.993533 Ba\n0.246225 0.248564 0.505808 Y\n0.747736 0.744613 0.507070 Y\n0.369599 0.869659 0.260597 Mn\n0.862553 0.362886 0.274253 Mn\n0.125683 0.625951 0.749907 Co\n0.628096 0.128859 0.735296 Co\n0.504177 0.003075 0.995649 O\n0.003959 0.506258 0.992550 O\n0.404096 0.903776 0.681890 O\n0.915500 0.414104 0.684957 O\n0.914237 0.905101 0.682355 O\n0.404561 0.411306 0.684887 O\n0.601065 0.101626 0.312095 O\n0.085063 0.585389 0.314588 O\n0.085585 0.099864 0.314167 O\n0.598901 0.584808 0.316645 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Mn",
"Co",
"O"
],
"chemical_system": "Ba-Co-Mn-O-Y",
"density": 5.789600775078098,
"density_atomic": 0.074694430670001,
"volume": 240.98182205208525,
"volume_molar": 8.062369183327386,
"formula_full": "Ba2 Y2 Mn2 Co2 O10",
"formula_reduced": "BaYMnCoO5",
"formula_anonymous": "ABCDE5",
"energy": -145.62679834,
"energy_per_atom": -8.090377685555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.14479834,
"band_gap": 0.1871000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9977687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.773000Z",
"spacegroup": 107
},
{
"id": "mp-1274377",
"created_at": "2022-09-04T14:46:01.281121Z",
"structure_string": "Ba2 Y2 Mn2 Co2 O10\n1.0\n3.936705 -0.000686 -0.003128\n-0.005400 -3.913467 7.778092\n0.001165 -7.836772 -0.005499\nBa Y Mn Co O\n2 2 2 2 10\ndirect\n0.004168 0.985012 0.007153 Ba\n0.999889 0.992179 0.499266 Ba\n0.001745 0.508417 0.246492 Y\n0.999249 0.508864 0.745946 Y\n0.499344 0.264936 0.116544 Mn\n0.500759 0.266340 0.617617 Mn\n0.508823 0.736775 0.382275 Co\n0.499224 0.741823 0.876518 Co\n0.494649 0.001181 0.248662 O\n0.500013 0.001236 0.750335 O\n0.999131 0.671566 0.915903 O\n0.996274 0.687946 0.406793 O\n0.498760 0.682892 0.168582 O\n0.497591 0.685068 0.650668 O\n0.999526 0.305770 0.096893 O\n0.000782 0.313364 0.593583 O\n0.500347 0.321562 0.338641 O\n0.499727 0.325066 0.838128 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Mn",
"Co",
"O"
],
"chemical_system": "Ba-Co-Mn-O-Y",
"density": 5.812148721104226,
"density_atomic": 0.0749853325916757,
"volume": 240.04694488743553,
"volume_molar": 8.031091617333884,
"formula_full": "Ba2 Y2 Mn2 Co2 O10",
"formula_reduced": "BaYMnCoO5",
"formula_anonymous": "ABCDE5",
"energy": -145.5257996,
"energy_per_atom": -8.084766644444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.0437996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9998101,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.235000Z",
"spacegroup": 6
},
{
"id": "mp-1227286",
"created_at": "2022-09-04T14:39:25.503635Z",
"structure_string": "Ba2 Y2 Mn2 Co2 O10\n1.0\n3.920579 0.000032 0.000606\n0.000032 3.920589 0.001634\n0.002321 0.006362 15.645102\nBa Y Mn Co O\n2 2 2 2 10\ndirect\n0.999779 0.000492 0.491996 Ba\n0.000396 0.000107 0.992017 Ba\n0.000045 0.999878 0.252685 Y\n0.999855 0.000022 0.752672 Y\n0.499944 0.499920 0.631940 Mn\n0.500331 0.499417 0.131990 Mn\n0.500488 0.500098 0.866196 Co\n0.499731 0.500604 0.366221 Co\n0.499913 0.500097 0.002193 O\n0.500034 0.500041 0.502176 O\n0.000327 0.499901 0.342268 O\n0.999332 0.499999 0.842270 O\n0.500027 0.999417 0.342292 O\n0.499836 0.000070 0.842247 O\n0.000006 0.500113 0.160222 O\n0.999953 0.500121 0.660199 O\n0.499990 0.999784 0.160222 O\n0.500012 0.999920 0.660197 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Mn",
"Co",
"O"
],
"chemical_system": "Ba-Co-Mn-O-Y",
"density": 5.801670498388818,
"density_atomic": 0.07485014798904646,
"volume": 240.48048645988132,
"volume_molar": 8.045596330525997,
"formula_full": "Ba2 Y2 Mn2 Co2 O10",
"formula_reduced": "BaYMnCoO5",
"formula_anonymous": "ABCDE5",
"energy": -145.58786306,
"energy_per_atom": -8.088214614444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.10586306,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0151406,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.452000Z",
"spacegroup": 99
},
{
"id": "mp-1234363",
"created_at": "2022-09-04T14:46:16.213550Z",
"structure_string": "Ba2 Y2 Mg1 Fe4 O10\n1.0\n4.030142 0.000000 0.000000\n0.000000 9.085065 0.231228\n0.000000 0.212213 7.829342\nBa Y Mg Fe O\n2 2 1 4 10\ndirect\n0.000000 0.033260 0.534323 Ba\n0.000000 0.132464 0.031005 Ba\n0.000000 0.535760 0.000700 Y\n0.000000 0.497636 0.499106 Y\n0.500000 0.863267 0.978980 Mg\n0.499999 0.722762 0.278184 Fe\n0.499999 0.316265 0.750997 Fe\n0.499999 0.320999 0.269304 Fe\n0.499999 0.712069 0.703851 Fe\n0.499999 0.592936 0.495040 O\n0.499999 0.250256 0.511683 O\n0.499999 0.653730 0.990005 O\n0.499999 0.331704 0.009447 O\n0.000000 0.677252 0.726275 O\n0.000000 0.356000 0.256942 O\n0.000000 0.674084 0.251444 O\n0.000000 0.352780 0.756586 O\n0.499999 0.959940 0.189358 O\n0.499999 0.958503 0.758438 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Mg",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Mg-O-Y",
"density": 4.985935637274176,
"density_atomic": 0.06632536578188451,
"volume": 286.4665694039713,
"volume_molar": 9.079694757815918,
"formula_full": "Ba2 Y2 Mg1 Fe4 O10",
"formula_reduced": "Ba2Y2Mg(Fe2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -147.02021879,
"energy_per_atom": -7.7379062521052635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.12621879,
"band_gap": 1.2529999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0030013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.829000Z",
"spacegroup": 6
},
{
"id": "mp-1233074",
"created_at": "2022-09-04T14:43:53.348697Z",
"structure_string": "Ba2 Y2 Mg1 Fe4 O10\n1.0\n4.022047 0.465678 -0.012417\n0.874525 9.566219 0.691150\n-0.029965 0.750073 7.612785\nBa Y Mg Fe O\n2 2 1 4 10\ndirect\n0.151698 0.070827 0.563247 Ba\n0.175999 0.048074 0.069743 Ba\n0.960324 0.463967 0.992573 Y\n0.960271 0.456854 0.498655 Y\n0.791166 0.806927 0.892992 Mg\n0.352522 0.680301 0.186427 Fe\n0.557046 0.263918 0.793700 Fe\n0.557330 0.265494 0.270706 Fe\n0.355477 0.676594 0.683402 Fe\n0.385004 0.614580 0.448236 O\n0.529593 0.313193 0.524212 O\n0.304487 0.779708 0.907226 O\n0.503316 0.376567 0.002471 O\n0.872588 0.640894 0.732052 O\n0.022614 0.336713 0.270835 O\n0.861203 0.662634 0.139418 O\n0.040061 0.304364 0.781498 O\n0.667075 0.054872 0.301724 O\n0.685551 0.025185 0.824215 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Mg",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Mg-O-Y",
"density": 4.964540119330995,
"density_atomic": 0.06604075208910723,
"volume": 287.7011451105788,
"volume_molar": 9.118825224574165,
"formula_full": "Ba2 Y2 Mg1 Fe4 O10",
"formula_reduced": "Ba2Y2Mg(Fe2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -148.53391926,
"energy_per_atom": -7.817574697894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.63991926,
"band_gap": 0.9007000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0017869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.473000Z",
"spacegroup": 8
}
]
}