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=created_at&page=10191",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=10189",
"results": [
{
"id": "mp-1220799",
"created_at": "2022-09-04T14:46:58.652005Z",
"structure_string": "Nb13 Ni13\n1.0\n17.834881 -2.451352 0.000000\n17.834881 2.451352 0.000000\n17.497950 0.000000 4.232477\nNb Ni\n13 13\ndirect\n0.775202 0.775202 0.775202 Nb\n0.273651 0.273651 0.273651 Nb\n0.726349 0.726349 0.726349 Nb\n0.224798 0.224798 0.224798 Nb\n0.417966 0.417966 0.417966 Nb\n0.915500 0.915500 0.915500 Nb\n0.084500 0.084500 0.084500 Nb\n0.582034 0.582034 0.582034 Nb\n0.826990 0.826990 0.826990 Nb\n0.326628 0.326628 0.326628 Nb\n0.673372 0.673372 0.673372 Nb\n0.173010 0.173010 0.173010 Nb\n0.000000 0.000000 0.000000 Nb\n0.208452 0.208452 0.702412 Ni\n0.704186 0.704186 0.203711 Ni\n0.702412 0.208452 0.208452 Ni\n0.203711 0.704186 0.704186 Ni\n0.208452 0.702412 0.208452 Ni\n0.704186 0.203711 0.704186 Ni\n0.295814 0.295814 0.796289 Ni\n0.791548 0.791548 0.297588 Ni\n0.796289 0.295814 0.295814 Ni\n0.297588 0.791548 0.791548 Ni\n0.295814 0.796289 0.295814 Ni\n0.791548 0.297588 0.791548 Ni\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Nb",
"Ni"
],
"chemical_system": "Nb-Ni",
"density": 8.842814700639183,
"density_atomic": 0.07025429042212253,
"volume": 370.08415918485747,
"volume_molar": 8.571918844836379,
"formula_full": "Nb13 Ni13",
"formula_reduced": "NbNi",
"formula_anonymous": "AB",
"energy": -211.74775887,
"energy_per_atom": -8.144144571923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.74775887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.949032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.616000Z",
"spacegroup": 166
},
{
"id": "mp-1214433",
"created_at": "2022-09-04T14:46:58.652850Z",
"structure_string": "Ba1 Ge1 As2 O8\n1.0\n4.200246 2.694515 -0.303778\n4.200246 -2.694515 -0.303778\n-0.148536 0.000000 -7.949452\nBa Ge As O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ge\n0.361726 0.361726 0.805123 As\n0.638274 0.638274 0.194877 As\n0.309402 0.309402 0.603050 O\n0.690598 0.690598 0.396950 O\n0.742607 0.225364 0.823201 O\n0.257393 0.774636 0.176799 O\n0.774636 0.257393 0.176799 O\n0.225364 0.742607 0.823201 O\n0.221830 0.221830 0.969076 O\n0.778170 0.778170 0.030924 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ba",
"Ge",
"As",
"O"
],
"chemical_system": "As-Ba-Ge-O",
"density": 4.495589857742549,
"density_atomic": 0.06659969307082672,
"volume": 180.1810105526818,
"volume_molar": 9.042295065227462,
"formula_full": "Ba1 Ge1 As2 O8",
"formula_reduced": "BaGe(AsO4)2",
"formula_anonymous": "ABC2D8",
"energy": -81.30809699,
"energy_per_atom": -6.775674749166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.81209699,
"band_gap": 2.7087,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010318,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.973000Z",
"spacegroup": 12
},
{
"id": "mp-1179728",
"created_at": "2022-09-04T14:46:58.658687Z",
"structure_string": "Rb4 F12\n1.0\n4.546178 0.000000 0.000000\n0.000000 6.750434 0.000000\n0.000000 0.000000 9.950427\nRb F\n4 12\ndirect\n0.423110 0.528754 0.632826 Rb\n0.076890 0.471246 0.132826 Rb\n0.576890 0.028754 0.867174 Rb\n0.923110 0.971246 0.367174 Rb\n0.445887 0.697245 0.320813 F\n0.054113 0.302755 0.820813 F\n0.554113 0.197245 0.179187 F\n0.945887 0.802755 0.679187 F\n0.499445 0.114694 0.561262 F\n0.000555 0.885306 0.061262 F\n0.500555 0.614694 0.938738 F\n0.999445 0.385306 0.438738 F\n0.724649 0.539282 0.379388 F\n0.775351 0.460718 0.879388 F\n0.275351 0.039282 0.120612 F\n0.224649 0.960718 0.620612 F\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Rb",
"F"
],
"chemical_system": "F-Rb",
"density": 3.098784351929134,
"density_atomic": 0.05239624127286884,
"volume": 305.36541574948654,
"volume_molar": 11.493459480495806,
"formula_full": "Rb4 F12",
"formula_reduced": "RbF3",
"formula_anonymous": "AB3",
"energy": -55.8675817,
"energy_per_atom": -3.49172385625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.3235817,
"band_gap": 2.173,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.824000Z",
"spacegroup": 19
},
{
"id": "mp-1195188",
"created_at": "2022-09-04T14:46:58.661121Z",
"structure_string": "Ca6 Si16 P28\n1.0\n13.533496 0.000000 0.000000\n0.000000 6.257722 0.000000\n0.000000 0.204086 12.215043\nCa Si P\n6 16 28\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.343496 0.321623 0.167454 Ca\n0.843496 0.178377 0.832546 Ca\n0.656504 0.678377 0.832546 Ca\n0.156504 0.821623 0.167454 Ca\n0.687138 0.036586 0.583822 Si\n0.187138 0.463414 0.416178 Si\n0.312862 0.963414 0.416178 Si\n0.812862 0.536586 0.583822 Si\n0.686029 0.042238 0.388907 Si\n0.186029 0.457762 0.611093 Si\n0.313971 0.957762 0.611093 Si\n0.813971 0.542238 0.388907 Si\n0.687746 0.383097 0.150245 Si\n0.187746 0.116903 0.849755 Si\n0.312254 0.616903 0.849755 Si\n0.812254 0.883097 0.150245 Si\n0.954156 0.382471 0.152889 Si\n0.454156 0.117529 0.847111 Si\n0.045844 0.617529 0.847111 Si\n0.545844 0.882471 0.152889 Si\n0.952948 0.370758 0.338320 P\n0.452948 0.129242 0.661680 P\n0.047052 0.629242 0.661680 P\n0.547052 0.870758 0.338320 P\n0.552561 0.224511 0.081719 P\n0.052561 0.275489 0.918281 P\n0.447439 0.775489 0.918281 P\n0.947439 0.724511 0.081719 P\n0.947261 0.357509 0.641260 P\n0.447261 0.142491 0.358740 P\n0.052739 0.642491 0.358740 P\n0.552739 0.857509 0.641260 P\n0.105624 0.288254 0.091267 P\n0.605624 0.211746 0.908733 P\n0.894376 0.711746 0.908733 P\n0.394376 0.788254 0.091267 P\n0.820931 0.217131 0.074696 P\n0.320931 0.282869 0.925304 P\n0.179069 0.782869 0.925304 P\n0.679069 0.717131 0.074696 P\n0.671616 0.389410 0.333534 P\n0.171616 0.110590 0.666466 P\n0.328384 0.610590 0.666466 P\n0.828384 0.889410 0.333534 P\n0.677270 0.371653 0.646792 P\n0.177270 0.128347 0.353208 P\n0.322730 0.628347 0.353208 P\n0.822730 0.871653 0.646792 P\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ca",
"Si",
"P"
],
"chemical_system": "Ca-P-Si",
"density": 2.4994514774020646,
"density_atomic": 0.048333555038793115,
"volume": 1034.4780134602013,
"volume_molar": 12.459544420365013,
"formula_full": "Ca6 Si16 P28",
"formula_reduced": "Ca3(Si4P7)2",
"formula_anonymous": "A3B8C14",
"energy": -270.52267002,
"energy_per_atom": -5.410453400400001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.52267002,
"band_gap": 1.2361000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.146000Z",
"spacegroup": 14
},
{
"id": "mp-1235167",
"created_at": "2022-09-04T14:46:58.661658Z",
"structure_string": "Li1 Y4 Bi4 O12\n1.0\n5.587021 0.006126 0.000004\n0.005105 5.931359 -0.000006\n0.000003 -0.000008 10.148532\nLi Y Bi O\n1 4 4 12\ndirect\n0.047318 0.634914 0.250000 Li\n0.052281 0.972220 0.750001 Y\n0.550370 0.515299 0.250000 Y\n0.433945 0.457720 0.750000 Y\n0.955760 0.071610 0.249999 Y\n0.931132 0.484792 0.558083 Bi\n0.476710 0.973551 0.473006 Bi\n0.476710 0.973551 0.026994 Bi\n0.931132 0.484792 0.941917 Bi\n0.707066 0.254600 0.390399 O\n0.231084 0.222042 0.606418 O\n0.798366 0.748749 0.113831 O\n0.243146 0.706975 0.891187 O\n0.243147 0.706974 0.608813 O\n0.798365 0.748749 0.386169 O\n0.231083 0.222041 0.893582 O\n0.707066 0.254600 0.109601 O\n0.192749 0.360868 0.250001 O\n0.761068 0.233448 0.750000 O\n0.312638 0.855587 0.250000 O\n0.773028 0.689838 0.750000 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"Y",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Y",
"density": 6.865562720847883,
"density_atomic": 0.06244274184063037,
"volume": 336.30810212654177,
"volume_molar": 9.644260617783285,
"formula_full": "Li1 Y4 Bi4 O12",
"formula_reduced": "LiY4(BiO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -156.56227432,
"energy_per_atom": -7.4553463961904765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.31827432,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9363858,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.798000Z",
"spacegroup": 6
},
{
"id": "mp-866197",
"created_at": "2022-09-04T14:46:58.661955Z",
"structure_string": "Li2 Pr1 Pb1\n1.0\n0.000000 3.527404 3.527404\n3.527404 0.000000 3.527404\n3.527404 3.527404 0.000000\nLi Pr Pb\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Pr",
"Pb"
],
"chemical_system": "Li-Pb-Pr",
"density": 6.847777584172094,
"density_atomic": 0.0455684636500609,
"volume": 87.7800057232049,
"volume_molar": 13.215588759468636,
"formula_full": "Li2 Pr1 Pb1",
"formula_reduced": "Li2PrPb",
"formula_anonymous": "ABC2",
"energy": -13.73499801,
"energy_per_atom": -3.4337495025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.73499801,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.149000Z",
"spacegroup": 225
},
{
"id": "mp-1078086",
"created_at": "2022-09-04T14:46:58.663577Z",
"structure_string": "In2 Ni3 Se2\n1.0\n5.052049 -2.742168 0.000000\n5.052049 2.742168 0.000000\n3.563645 0.000000 4.510334\nIn Ni Se\n2 3 2\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.718249 0.718249 0.718249 Se\n0.281751 0.281751 0.281751 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"In",
"Ni",
"Se"
],
"chemical_system": "In-Ni-Se",
"density": 7.4894109944961,
"density_atomic": 0.05601414718173433,
"volume": 124.96842944495694,
"volume_molar": 10.751106752480847,
"formula_full": "In2 Ni3 Se2",
"formula_reduced": "In2Ni3Se2",
"formula_anonymous": "A2B2C3",
"energy": -32.94831636,
"energy_per_atom": -4.706902337142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.00431636,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002922,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.462000Z",
"spacegroup": 166
},
{
"id": "mp-1187810",
"created_at": "2022-09-04T14:46:58.665704Z",
"structure_string": "U6 Ta2\n1.0\n2.975356 -5.153468 0.000000\n2.975356 5.153468 0.000000\n0.000000 0.000000 5.467919\nU Ta\n6 2\ndirect\n0.177338 0.354675 0.250000 U\n0.645325 0.822662 0.250000 U\n0.177338 0.822662 0.250000 U\n0.822662 0.645325 0.750000 U\n0.354675 0.177338 0.750000 U\n0.822662 0.177338 0.750000 U\n0.333333 0.666667 0.750000 Ta\n0.666667 0.333333 0.250000 Ta\n",
"nsites": 8,
"nelements": 2,
"elements": [
"U",
"Ta"
],
"chemical_system": "Ta-U",
"density": 17.7267179365208,
"density_atomic": 0.04770889950878503,
"volume": 167.6835995457597,
"volume_molar": 12.622677995100464,
"formula_full": "U6 Ta2",
"formula_reduced": "U3Ta",
"formula_anonymous": "AB3",
"energy": -88.58628824,
"energy_per_atom": -11.07328603,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.58628824,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1034085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.739000Z",
"spacegroup": 194
},
{
"id": "mp-1520283",
"created_at": "2022-09-04T14:46:58.670884Z",
"structure_string": "K1 Sm1 Eu1 Sb1 O6\n1.0\n0.000000 -4.260573 -4.260573\n4.260573 -0.000000 -4.260573\n4.260573 -4.260573 0.000000\nK Sm Eu Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 -0.000000 Sb\n0.765983 0.234017 0.234017 O\n0.234017 0.765983 0.765983 O\n0.765983 0.234017 0.765983 O\n0.234017 0.765983 0.234017 O\n0.765983 0.765983 0.234017 O\n0.234017 0.234017 0.765983 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sm",
"Eu",
"Sb",
"O"
],
"chemical_system": "Eu-K-O-Sb-Sm",
"density": 6.002963315591658,
"density_atomic": 0.06464961930077483,
"volume": 154.6799518412655,
"volume_molar": 9.31504442738122,
"formula_full": "K1 Sm1 Eu1 Sb1 O6",
"formula_reduced": "KSmEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -76.23357642,
"energy_per_atom": -7.623357642,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.11157642,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.126000Z",
"spacegroup": 216
},
{
"id": "mp-669516",
"created_at": "2022-09-04T14:46:58.674991Z",
"structure_string": "La10 Er9 S27\n1.0\n3.921876 -0.000230 0.411555\n1.689524 14.646374 2.791000\n0.006755 0.008466 18.877044\nLa Er S\n10 9 27\ndirect\n0.127452 0.953621 0.791017 La\n0.039642 0.607244 0.307056 La\n0.115767 0.158685 0.608252 La\n0.957881 0.392829 0.693163 La\n0.869267 0.045885 0.209880 La\n0.819497 0.464366 0.897195 La\n0.796715 0.677808 0.720643 La\n0.876802 0.840677 0.392245 La\n0.198438 0.320791 0.280047 La\n0.180952 0.534423 0.103230 La\n0.178514 0.716213 0.923960 Er\n0.821535 0.283433 0.076576 Er\n0.571446 0.380360 0.471338 Er\n0.999266 0.000824 0.000134 Er\n0.746457 0.907314 0.587679 Er\n0.241995 0.091209 0.413103 Er\n0.423802 0.617926 0.528522 Er\n0.531372 0.806023 0.140758 Er\n0.471439 0.193987 0.859695 Er\n0.676746 0.803291 0.840782 S\n0.322304 0.195745 0.159324 S\n0.294640 0.912424 0.485498 S\n0.605873 0.454615 0.332268 S\n0.453583 0.993315 0.101784 S\n0.453382 0.697094 0.385914 S\n0.241374 0.826961 0.680288 S\n0.542391 0.302315 0.614624 S\n0.856424 0.727585 0.552778 S\n0.749998 0.171523 0.320258 S\n0.595284 0.624368 0.185883 S\n0.138865 0.271170 0.446127 S\n0.081369 0.812781 0.036846 S\n0.545958 0.006739 0.899035 S\n0.715316 0.399701 0.169160 S\n0.392717 0.545290 0.667998 S\n0.282154 0.600131 0.831310 S\n0.694307 0.086354 0.515570 S\n0.300439 0.393075 0.007689 S\n0.922616 0.188585 0.963096 S\n0.700611 0.605266 0.992239 S\n0.025218 0.181599 0.765571 S\n0.643290 0.025825 0.685228 S\n0.406587 0.375613 0.813997 S\n0.997427 0.498702 0.500501 S\n0.976566 0.815753 0.235773 S\n0.350897 0.973178 0.315159 S\n",
"nsites": 46,
"nelements": 3,
"elements": [
"La",
"Er",
"S"
],
"chemical_system": "Er-La-S",
"density": 5.75895069151196,
"density_atomic": 0.04242755433284171,
"volume": 1084.2010745925315,
"volume_molar": 14.19393800725975,
"formula_full": "La10 Er9 S27",
"formula_reduced": "La10(ErS3)9",
"formula_anonymous": "A9B10C27",
"energy": -315.69510122,
"energy_per_atom": -6.862936983043479,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.11410122,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003356,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.102000Z",
"spacegroup": 12
},
{
"id": "mp-1182907",
"created_at": "2022-09-04T14:46:58.680993Z",
"structure_string": "Ca12 Al16 Co4 O40\n1.0\n5.250425 0.004393 -0.001615\n-0.013702 11.596849 0.017635\n0.010537 -0.027834 16.663268\nCa Al Co O\n12 16 4 40\ndirect\n0.378245 0.622501 0.072890 Ca\n0.742892 0.022784 0.588791 Ca\n0.713316 0.290523 0.712722 Ca\n0.619526 0.121987 0.926702 Ca\n0.709631 0.790850 0.786909 Ca\n0.255418 0.021689 0.087763 Ca\n0.255573 0.523434 0.411456 Ca\n0.377782 0.124165 0.428272 Ca\n0.284319 0.791394 0.287071 Ca\n0.290735 0.291947 0.212665 Ca\n0.741780 0.521335 0.911845 Ca\n0.623029 0.622783 0.572302 Ca\n0.034158 0.561584 0.742334 Al\n0.338699 0.321143 0.018009 Al\n0.130826 0.790674 0.676520 Al\n0.130450 0.290533 0.824205 Al\n0.339535 0.822495 0.483031 Al\n0.037932 0.061406 0.757933 Al\n0.870628 0.291745 0.323465 Al\n0.663636 0.323514 0.517332 Al\n0.967670 0.062264 0.257813 Al\n0.862644 0.963849 0.422388 Al\n0.859557 0.463978 0.078654 Al\n0.140769 0.463699 0.578376 Al\n0.867521 0.791299 0.175603 Al\n0.660017 0.821340 0.981704 Al\n0.139090 0.963696 0.920922 Al\n0.961876 0.561817 0.241851 Al\n0.205587 0.723650 0.874919 Co\n0.793233 0.224228 0.125187 Co\n0.788105 0.726479 0.373984 Co\n0.210724 0.225353 0.625902 Co\n0.696395 0.298763 0.413470 O\n0.303386 0.296351 0.914346 O\n0.678324 0.754658 0.259741 O\n0.307221 0.797703 0.586926 O\n0.976302 0.053059 0.987562 O\n0.263446 0.014530 0.829153 O\n0.736399 0.514783 0.170599 O\n0.929945 0.341927 0.585833 O\n0.257501 0.513423 0.671019 O\n0.433723 0.934880 0.971866 O\n0.694861 0.796655 0.085403 O\n0.025444 0.052676 0.489396 O\n0.564632 0.434917 0.027904 O\n0.053350 0.635107 0.329910 O\n0.747458 0.013473 0.329638 O\n0.073116 0.343039 0.086524 O\n0.976081 0.551742 0.511407 O\n0.504024 0.198033 0.556823 O\n0.500453 0.695653 0.943008 O\n0.112785 0.677721 0.177819 O\n0.565352 0.936425 0.472447 O\n0.062501 0.135335 0.170065 O\n0.945276 0.418358 0.793830 O\n0.683750 0.252424 0.239504 O\n0.498490 0.195732 0.056913 O\n0.884360 0.677879 0.677664 O\n0.437481 0.437188 0.527830 O\n0.497341 0.696835 0.443535 O\n0.885359 0.176915 0.822056 O\n0.021853 0.553372 0.011882 O\n0.316373 0.750986 0.760681 O\n0.947144 0.918816 0.707275 O\n0.072707 0.841895 0.414925 O\n0.925369 0.842783 0.912986 O\n0.117487 0.179137 0.322264 O\n0.319687 0.252915 0.740298 O\n0.054332 0.419782 0.292417 O\n0.936970 0.634442 0.829908 O\n0.053991 0.919090 0.205585 O\n0.944426 0.134455 0.670066 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Co",
"O"
],
"chemical_system": "Al-Ca-Co-O",
"density": 2.9268819907120336,
"density_atomic": 0.07096369794023644,
"volume": 1014.6032702613146,
"volume_molar": 8.486227373708276,
"formula_full": "Ca12 Al16 Co4 O40",
"formula_reduced": "Ca3Al4CoO10",
"formula_anonymous": "AB3C4D10",
"energy": -528.68943999,
"energy_per_atom": -7.342908888749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.65743999,
"band_gap": 2.3877,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0009076,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.325000Z",
"spacegroup": 4
},
{
"id": "mp-1100657",
"created_at": "2022-09-04T14:46:58.681887Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.439712 19.469589 0.000000\n-1.439712 19.469589 0.000000\n0.000000 0.165743 5.170425\nLi Mn Co O\n9 2 5 16\ndirect\n0.439120 0.439120 0.177122 Li\n0.314437 0.314437 0.558524 Li\n0.185308 0.185308 0.939000 Li\n0.058978 0.058978 0.334302 Li\n0.941105 0.941105 0.668392 Li\n0.813930 0.813930 0.060585 Li\n0.685869 0.685869 0.438052 Li\n0.561133 0.561133 0.822575 Li\n0.500016 0.500016 0.500205 Li\n0.000172 0.000172 0.000821 Mn\n0.749844 0.749844 0.749608 Mn\n0.875588 0.875588 0.372670 Co\n0.624672 0.624672 0.127718 Co\n0.375157 0.375157 0.871997 Co\n0.249870 0.249870 0.249880 Co\n0.124728 0.124728 0.626723 Co\n0.472562 0.472562 0.857805 O\n0.345609 0.345609 0.219140 O\n0.221183 0.221183 0.617524 O\n0.097092 0.097092 0.977711 O\n0.970857 0.970857 0.310203 O\n0.845623 0.845623 0.715077 O\n0.722324 0.722324 0.118107 O\n0.596551 0.596551 0.476136 O\n0.403900 0.403900 0.528878 O\n0.278741 0.278741 0.882621 O\n0.154281 0.154281 0.278935 O\n0.029327 0.029327 0.689970 O\n0.902964 0.902964 0.026957 O\n0.777475 0.777475 0.381300 O\n0.653930 0.653930 0.778687 O\n0.527653 0.527653 0.142775 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.141900178805855,
"density_atomic": 0.11039803201176786,
"volume": 289.86023950670574,
"volume_molar": 5.454934884489672,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -204.21461445,
"energy_per_atom": -6.3817067015625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.69661445,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0167159,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.616000Z",
"spacegroup": 8
}
]
}