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=-chemical_system&page=10191",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=10189",
"results": [
{
"id": "mp-1041271",
"created_at": "2022-09-04T14:45:55.948952Z",
"structure_string": "Ba1 V4 O8\n1.0\n2.857185 -4.948789 0.000000\n2.857185 4.948789 0.000000\n0.000000 0.000000 7.949990\nBa V O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.765187 V\n0.666667 0.333333 0.765187 V\n0.333333 0.666667 0.234813 V\n0.666667 0.333333 0.234813 V\n0.368941 0.368941 0.714362 O\n0.631059 0.000000 0.714362 O\n0.000000 0.631059 0.714362 O\n0.631059 0.631059 0.285638 O\n0.000000 0.368941 0.285638 O\n0.368941 0.000000 0.285638 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ba",
"V",
"O"
],
"chemical_system": "Ba-O-V",
"density": 3.4647326524873105,
"density_atomic": 0.057824179028878736,
"volume": 224.8194478214295,
"volume_molar": 10.414572002816337,
"formula_full": "Ba1 V4 O8",
"formula_reduced": "BaV4O8",
"formula_anonymous": "AB4C8",
"energy": -108.97901007999998,
"energy_per_atom": -8.383000775384614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.68301008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.886000Z",
"spacegroup": 162
},
{
"id": "mp-1214496",
"created_at": "2022-09-04T14:42:54.401531Z",
"structure_string": "Ba6 V2 O10\n1.0\n-3.710745 3.710745 5.943384\n3.710745 -3.710745 5.943384\n3.710745 3.710745 -5.943384\nBa V O\n6 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.180610 0.680610 0.861220 Ba\n0.819390 0.319390 0.138780 Ba\n0.680610 0.819390 0.500000 Ba\n0.319390 0.180610 0.500000 Ba\n0.750000 0.250000 0.500000 V\n0.250000 0.750000 0.500000 V\n0.797748 0.297748 0.778348 O\n0.202252 0.702252 0.221652 O\n0.519401 0.019401 0.221652 O\n0.297748 0.519401 0.500000 O\n0.980599 0.202252 0.500000 O\n0.480599 0.980599 0.778348 O\n0.702252 0.480599 0.500000 O\n0.019401 0.797748 0.500000 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"V",
"O"
],
"chemical_system": "Ba-O-V",
"density": 5.508058315298342,
"density_atomic": 0.05498655371639851,
"volume": 327.35275778216123,
"volume_molar": 10.952024364102002,
"formula_full": "Ba6 V2 O10",
"formula_reduced": "Ba3VO5",
"formula_anonymous": "AB3C5",
"energy": -131.25467858,
"energy_per_atom": -7.291926587777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.98467858,
"band_gap": 1.2467,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.880000Z",
"spacegroup": 140
},
{
"id": "mp-1205832",
"created_at": "2022-09-04T14:45:59.819056Z",
"structure_string": "Ba2 Zr1 U1 O6\n1.0\n0.000000 4.349630 4.349630\n4.349630 0.000000 4.349630\n4.349630 4.349630 0.000000\nBa Zr U O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 U\n0.754330 0.245670 0.245670 O\n0.245670 0.754330 0.754330 O\n0.245670 0.754330 0.245670 O\n0.754330 0.245670 0.754330 O\n0.245670 0.245670 0.754330 O\n0.754330 0.754330 0.245670 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Zr",
"U",
"O"
],
"chemical_system": "Ba-O-U-Zr",
"density": 7.061552674587531,
"density_atomic": 0.06075934146563267,
"volume": 164.58374562298874,
"volume_molar": 9.911464829496722,
"formula_full": "Ba2 Zr1 U1 O6",
"formula_reduced": "Ba2ZrUO6",
"formula_anonymous": "ABC2D6",
"energy": -88.77011573000001,
"energy_per_atom": -8.877011573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.64811573,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0003779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.364000Z",
"spacegroup": 225
},
{
"id": "mp-1078725",
"created_at": "2022-09-04T14:42:07.100752Z",
"structure_string": "Ba2 U1 Zn1 O6\n1.0\n0.000000 4.250028 4.250028\n4.250028 0.000000 4.250028\n4.250028 4.250028 0.000000\nBa U Zn O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 Zn\n0.746169 0.746169 0.253831 O\n0.253831 0.746169 0.253831 O\n0.746169 0.253831 0.253831 O\n0.253831 0.253831 0.746169 O\n0.746169 0.253831 0.746169 O\n0.253831 0.746169 0.746169 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"U",
"Zn",
"O"
],
"chemical_system": "Ba-O-U-Zn",
"density": 7.290553875916997,
"density_atomic": 0.06513203243994585,
"volume": 153.53428451999207,
"volume_molar": 9.246050728652813,
"formula_full": "Ba2 U1 Zn1 O6",
"formula_reduced": "Ba2UZnO6",
"formula_anonymous": "ABC2D6",
"energy": -77.8443395,
"energy_per_atom": -7.78443395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.7223395,
"band_gap": 1.7862999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002454,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.879000Z",
"spacegroup": 225
},
{
"id": "mp-1205759",
"created_at": "2022-09-04T14:48:20.233227Z",
"structure_string": "Ba2 Yb1 U1 O6\n1.0\n0.000000 4.375729 4.375729\n4.375729 0.000000 4.375729\n4.375729 4.375729 0.000000\nBa Yb U O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 U\n0.761022 0.238978 0.238978 O\n0.238978 0.761022 0.761022 O\n0.238978 0.761022 0.238978 O\n0.761022 0.238978 0.761022 O\n0.238978 0.238978 0.761022 O\n0.761022 0.761022 0.238978 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Yb",
"U",
"O"
],
"chemical_system": "Ba-O-U-Yb",
"density": 7.746734827444591,
"density_atomic": 0.05967861735101254,
"volume": 167.56420379485107,
"volume_molar": 10.090952215899193,
"formula_full": "Ba2 Yb1 U1 O6",
"formula_reduced": "Ba2YbUO6",
"formula_anonymous": "ABC2D6",
"energy": -82.30685893,
"energy_per_atom": -8.230685893,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.18485893,
"band_gap": 2.1684,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:07.359000Z",
"spacegroup": 225
},
{
"id": "mp-1205713",
"created_at": "2022-09-04T14:42:50.686217Z",
"structure_string": "Ba2 Y1 U1 O6\n1.0\n0.000000 4.411660 4.411660\n4.411660 0.000000 4.411660\n4.411660 4.411660 0.000000\nBa Y U O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 U\n0.755833 0.244167 0.244167 O\n0.244167 0.755833 0.755833 O\n0.244167 0.755833 0.244167 O\n0.755833 0.244167 0.755833 O\n0.244167 0.244167 0.755833 O\n0.755833 0.755833 0.244167 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Y",
"U",
"O"
],
"chemical_system": "Ba-O-U-Y",
"density": 6.745439182498907,
"density_atomic": 0.05823229418909347,
"volume": 171.72601799832464,
"volume_molar": 10.341582525402044,
"formula_full": "Ba2 Y1 U1 O6",
"formula_reduced": "Ba2YUO6",
"formula_anonymous": "ABC2D6",
"energy": -87.75486307,
"energy_per_atom": -8.775486307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.63286306999998,
"band_gap": 0.8651999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.287000Z",
"spacegroup": 225
},
{
"id": "mp-1227825",
"created_at": "2022-09-04T14:39:25.728116Z",
"structure_string": "Ba2 U4 V4 O24\n1.0\n8.465607 0.000000 0.000000\n0.000000 6.733805 0.000000\n0.000000 2.563755 10.257915\nBa U V O\n2 4 4 24\ndirect\n0.973430 0.468094 0.844868 Ba\n0.026570 0.468094 0.344868 Ba\n0.768539 0.017499 0.679237 U\n0.273154 0.984623 0.821484 U\n0.726846 0.984623 0.321484 U\n0.231461 0.017499 0.179237 U\n0.101210 0.883875 0.554442 V\n0.604594 0.117448 0.947076 V\n0.395406 0.117448 0.447076 V\n0.898790 0.883875 0.054442 V\n0.735470 0.740837 0.736728 O\n0.213420 0.255128 0.769100 O\n0.786580 0.255128 0.269100 O\n0.264530 0.740837 0.236728 O\n0.181980 0.052125 0.391387 O\n0.695069 0.959682 0.105841 O\n0.304931 0.959682 0.605841 O\n0.818020 0.052125 0.891387 O\n0.833434 0.287497 0.627872 O\n0.300256 0.709238 0.874544 O\n0.699744 0.709238 0.374544 O\n0.166566 0.287497 0.127872 O\n0.101535 0.637879 0.554578 O\n0.631402 0.359209 0.939513 O\n0.368598 0.359209 0.439513 O\n0.898465 0.637879 0.054578 O\n0.038810 0.895614 0.719961 O\n0.542355 0.077407 0.786370 O\n0.457645 0.077407 0.286370 O\n0.961190 0.895614 0.219961 O\n0.905834 0.976142 0.494610 O\n0.402846 0.043703 0.005487 O\n0.597154 0.043703 0.505487 O\n0.094166 0.976142 0.994610 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ba",
"U",
"V",
"O"
],
"chemical_system": "Ba-O-U-V",
"density": 5.152682924844603,
"density_atomic": 0.058143501465804076,
"volume": 584.7601046179926,
"volume_molar": 10.357375473064346,
"formula_full": "Ba2 U4 V4 O24",
"formula_reduced": "BaU2V2O12",
"formula_anonymous": "AB2C2D12",
"energy": -310.39328242,
"energy_per_atom": -9.129214188823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.10528242,
"band_gap": 1.9807,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.45e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.518000Z",
"spacegroup": 7
},
{
"id": "mp-1203939",
"created_at": "2022-09-04T14:45:24.351582Z",
"structure_string": "Ba2 U6 O28\n1.0\n-0.009253 0.000000 -6.973980\n0.000000 -7.382362 0.000000\n-11.829699 0.000000 0.056497\nBa U O\n2 6 28\ndirect\n0.189388 0.508893 0.514044 Ba\n0.689388 0.491107 0.014044 Ba\n0.501186 0.979084 0.502444 U\n0.001186 0.020916 0.002444 U\n0.033988 0.979931 0.682943 U\n0.533988 0.020069 0.182943 U\n0.001850 0.988680 0.363029 U\n0.501850 0.011320 0.863029 U\n0.513468 0.728713 0.487653 O\n0.013468 0.271287 0.987653 O\n0.460947 0.228087 0.503488 O\n0.960947 0.771913 0.003488 O\n0.027095 0.727695 0.691071 O\n0.527095 0.272305 0.191071 O\n0.078946 0.225589 0.661782 O\n0.578946 0.774411 0.161782 O\n0.981589 0.737986 0.356485 O\n0.481589 0.262014 0.856485 O\n0.020695 0.234960 0.392851 O\n0.520695 0.765040 0.892851 O\n0.181451 0.930696 0.517830 O\n0.681451 0.069304 0.017830 O\n0.810516 0.986290 0.552927 O\n0.310516 0.013710 0.052927 O\n0.437617 0.972625 0.684888 O\n0.937617 0.027375 0.184888 O\n0.312934 0.984109 0.312410 O\n0.812934 0.015891 0.812410 O\n0.680798 0.009111 0.347597 O\n0.180798 0.990889 0.847597 O\n0.294494 0.533751 0.240812 O\n0.794494 0.466249 0.740812 O\n0.491577 0.519832 0.700709 O\n0.991577 0.480168 0.200709 O\n0.659142 0.468841 0.666627 O\n0.159142 0.531159 0.166627 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"U",
"O"
],
"chemical_system": "Ba-O-U",
"density": 5.8640652826408335,
"density_atomic": 0.05910851104501502,
"volume": 609.0493460845872,
"volume_molar": 10.188280255298165,
"formula_full": "Ba2 U6 O28",
"formula_reduced": "BaU3O14",
"formula_anonymous": "AB3C14",
"energy": -291.92711341,
"energy_per_atom": -8.109086483611112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.92711341,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1309297,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.844000Z",
"spacegroup": 7
},
{
"id": "mp-685632",
"created_at": "2022-09-04T14:45:27.898740Z",
"structure_string": "Ba7 U7 O24\n1.0\n-6.221296 0.000000 0.000000\n-0.002187 -10.679973 0.000000\n0.021316 3.479062 10.156573\nBa U O\n7 7 24\ndirect\n0.009851 0.631587 0.400871 Ba\n0.005061 0.097766 0.860700 Ba\n0.476824 0.645488 0.863740 Ba\n0.524417 0.854940 0.632345 Ba\n0.509116 0.377481 0.113772 Ba\n0.988341 0.863055 0.103567 Ba\n0.993277 0.395085 0.632506 Ba\n0.499518 0.755799 0.253521 U\n0.497972 0.011440 0.016432 U\n0.499711 0.245514 0.744913 U\n0.501047 0.485854 0.489769 U\n0.999790 0.499353 0.002758 U\n0.001204 0.245188 0.251294 U\n0.001948 0.002036 0.493644 U\n0.991869 0.913366 0.629322 O\n0.994702 0.414122 0.156746 O\n0.261074 0.885733 0.923355 O\n0.248323 0.650875 0.108998 O\n0.227327 0.149792 0.626732 O\n0.223805 0.365460 0.392553 O\n0.286751 0.622514 0.593669 O\n0.256952 0.847748 0.399389 O\n0.248476 0.160910 0.106190 O\n0.263363 0.361993 0.894134 O\n0.505730 0.910615 0.170238 O\n0.506642 0.404337 0.661343 O\n0.494853 0.588773 0.329917 O\n0.494550 0.095520 0.842544 O\n0.734579 0.643524 0.101365 O\n0.715607 0.876995 0.912690 O\n0.754306 0.140195 0.619520 O\n0.757504 0.355362 0.381514 O\n0.758088 0.842677 0.390957 O\n0.735445 0.613565 0.583699 O\n0.755712 0.352331 0.887322 O\n0.766456 0.150416 0.099840 O\n0.009178 0.583244 0.863591 O\n0.004832 0.081697 0.336890 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ba",
"U",
"O"
],
"chemical_system": "Ba-O-U",
"density": 7.4102085325357026,
"density_atomic": 0.05630998123334726,
"volume": 674.8359556812651,
"volume_molar": 10.69462398689921,
"formula_full": "Ba7 U7 O24",
"formula_reduced": "Ba7U7O24",
"formula_anonymous": "A7B7C24",
"energy": -348.46898798,
"energy_per_atom": -9.170236525789473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.98098798,
"band_gap": 0.3416000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2855749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.324000Z",
"spacegroup": 1
},
{
"id": "mp-759291",
"created_at": "2022-09-04T14:43:59.284726Z",
"structure_string": "Ba17 U11 O42\n1.0\n8.959106 0.000000 0.000000\n-4.340050 10.001513 0.000000\n-0.169817 -1.923324 14.105128\nBa U O\n17 11 42\ndirect\n0.897055 0.786346 0.428723 Ba\n0.393021 0.789519 0.428337 Ba\n0.822999 0.644014 0.711086 Ba\n0.752480 0.496244 0.999957 Ba\n0.461594 0.925411 0.146305 Ba\n0.102945 0.213654 0.571277 Ba\n0.247520 0.503756 0.000043 Ba\n0.500000 0.500000 0.500000 Ba\n0.643397 0.785810 0.927864 Ba\n0.177001 0.355986 0.288914 Ba\n0.320900 0.639948 0.716141 Ba\n0.965159 0.932968 0.144647 Ba\n0.679100 0.360052 0.283859 Ba\n0.356603 0.214190 0.072136 Ba\n0.606979 0.210481 0.571663 Ba\n0.034841 0.067032 0.855353 Ba\n0.538406 0.074589 0.853695 Ba\n0.000000 0.500000 0.500000 U\n0.071014 0.642728 0.214204 U\n0.138572 0.779575 0.927345 U\n0.785548 0.072558 0.357230 U\n0.861428 0.220425 0.072655 U\n0.576107 0.649632 0.215775 U\n0.928986 0.357272 0.785796 U\n0.282201 0.064518 0.360901 U\n0.423893 0.350368 0.784225 U\n0.717799 0.935482 0.639099 U\n0.214452 0.927442 0.642770 U\n0.838955 0.664930 0.246134 O\n0.067577 0.709513 0.588738 O\n0.215289 0.864770 0.268708 O\n0.455966 0.918031 0.611430 O\n0.770538 0.479943 0.463167 O\n0.905509 0.753485 0.888099 O\n0.912218 0.402844 0.636342 O\n0.052919 0.678872 0.063652 O\n0.087782 0.597156 0.363658 O\n0.228976 0.881344 0.790466 O\n0.229462 0.520057 0.536833 O\n0.371114 0.802068 0.966260 O\n0.642842 0.851534 0.309698 O\n0.921229 0.423387 0.162022 O\n0.667665 0.754373 0.552533 O\n0.932423 0.290487 0.411262 O\n0.078771 0.576613 0.837978 O\n0.311351 0.633570 0.185214 O\n0.771024 0.118656 0.209534 O\n0.485532 0.543997 0.327263 O\n0.797954 0.037320 0.509868 O\n0.630435 0.833898 0.755252 O\n0.661398 0.757224 0.104847 O\n0.947081 0.321128 0.936348 O\n0.094491 0.246515 0.111901 O\n0.332335 0.245627 0.447467 O\n0.470979 0.530973 0.873864 O\n0.784711 0.135230 0.731292 O\n0.529021 0.469027 0.126136 O\n0.821035 0.036830 0.989245 O\n0.019924 0.046517 0.331979 O\n0.161045 0.335070 0.753866 O\n0.202046 0.962680 0.490132 O\n0.338602 0.242776 0.895153 O\n0.369565 0.166102 0.244748 O\n0.514468 0.456003 0.672737 O\n0.544034 0.081969 0.388570 O\n0.688649 0.366430 0.814786 O\n0.980076 0.953483 0.668021 O\n0.178965 0.963170 0.010755 O\n0.357158 0.148466 0.690302 O\n0.628886 0.197932 0.033740 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Ba",
"U",
"O"
],
"chemical_system": "Ba-O-U",
"density": 7.390141811492454,
"density_atomic": 0.0553848048281011,
"volume": 1263.884565762403,
"volume_molar": 10.87327251344667,
"formula_full": "Ba17 U11 O42",
"formula_reduced": "Ba17U11O42",
"formula_anonymous": "A11B17C42",
"energy": -606.0257149,
"energy_per_atom": -8.657510212857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -577.1717149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.079675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.289000Z",
"spacegroup": 2
},
{
"id": "mp-5611",
"created_at": "2022-09-04T14:47:17.728381Z",
"structure_string": "Ba4 U4 O16\n1.0\n5.883555 0.000000 0.000000\n0.000000 8.214003 0.000000\n0.000000 0.000000 8.295277\nBa U O\n4 4 16\ndirect\n0.482934 0.194449 0.250000 Ba\n0.482934 0.305551 0.750000 Ba\n0.517066 0.694449 0.250000 Ba\n0.517066 0.805551 0.750000 Ba\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.000000 0.000000 0.500000 U\n0.116147 0.973299 0.750000 O\n0.116147 0.526701 0.250000 O\n0.883853 0.473299 0.750000 O\n0.883853 0.026701 0.250000 O\n0.144520 0.250000 0.500000 O\n0.855480 0.750000 0.000000 O\n0.855480 0.750000 0.500000 O\n0.144520 0.250000 0.000000 O\n0.295054 0.925235 0.069112 O\n0.295054 0.574765 0.930888 O\n0.704946 0.425235 0.430888 O\n0.704946 0.074765 0.569112 O\n0.704946 0.074765 0.930888 O\n0.704946 0.425235 0.069112 O\n0.295054 0.574765 0.569112 O\n0.295054 0.925235 0.430888 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"U",
"O"
],
"chemical_system": "Ba-O-U",
"density": 7.279434147218955,
"density_atomic": 0.05986674890047313,
"volume": 400.8903179275587,
"volume_molar": 10.059241349503793,
"formula_full": "Ba4 U4 O16",
"formula_reduced": "BaUO4",
"formula_anonymous": "ABC4",
"energy": -220.04307939,
"energy_per_atom": -9.16846164125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.05107939000004,
"band_gap": 2.1144,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001647,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.208000Z",
"spacegroup": 57
},
{
"id": "mp-35730",
"created_at": "2022-09-04T14:42:02.324099Z",
"structure_string": "Ba4 U4 O12\n1.0\n6.267450 0.000000 0.000000\n0.000000 6.292110 0.000000\n0.000000 0.000000 8.818881\nBa U O\n4 4 12\ndirect\n0.015990 0.991904 0.750000 Ba\n0.484011 0.491904 0.250000 Ba\n0.515989 0.508096 0.750000 Ba\n0.984011 0.008096 0.250000 Ba\n0.000000 0.500000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.232675 0.233637 0.041476 O\n0.512171 0.924983 0.250000 O\n0.732675 0.266363 0.458524 O\n0.732675 0.266363 0.041476 O\n0.767325 0.766363 0.541476 O\n0.012171 0.575017 0.250000 O\n0.232675 0.233637 0.458524 O\n0.267325 0.733637 0.958524 O\n0.267325 0.733637 0.541476 O\n0.487829 0.075017 0.750000 O\n0.767325 0.766363 0.958524 O\n0.987829 0.424983 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"U",
"O"
],
"chemical_system": "Ba-O-U",
"density": 8.085599062810408,
"density_atomic": 0.057508141000444615,
"volume": 347.776847800477,
"volume_molar": 10.471805652617844,
"formula_full": "Ba4 U4 O12",
"formula_reduced": "BaUO3",
"formula_anonymous": "ABC3",
"energy": -181.94627596,
"energy_per_atom": -9.097313798,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.70227596,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8740415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.268000Z",
"spacegroup": 62
}
]
}