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=is_stable&page=120",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=118",
"results": [
{
"id": "mp-1045838",
"created_at": "2022-09-04T14:44:24.122375Z",
"structure_string": "Y1 Cu3 Mo4 O12\n1.0\n6.296316 0.002148 -2.221957\n-3.147339 5.446134 -2.225290\n0.003083 0.002491 6.676211\nY Cu Mo O\n1 3 4 12\ndirect\n0.000004 0.000001 0.999996 Y\n0.499999 0.000000 0.500001 Cu\n0.500000 0.500000 0.999999 Cu\n0.000000 0.500001 0.500001 Cu\n0.500001 0.000000 0.000001 Mo\n0.999999 0.000000 0.499999 Mo\n0.000000 0.500000 0.000001 Mo\n0.499999 0.499999 0.499999 Mo\n0.834819 0.297933 0.133399 O\n0.165181 0.702070 0.866603 O\n0.837693 0.704919 0.530881 O\n0.294547 0.467843 0.163102 O\n0.470935 0.163687 0.295588 O\n0.134165 0.835610 0.297228 O\n0.703171 0.866957 0.165369 O\n0.529063 0.836311 0.704411 O\n0.162307 0.295084 0.469123 O\n0.705453 0.532154 0.836895 O\n0.865834 0.164389 0.702773 O\n0.296828 0.133042 0.834630 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Y",
"Cu",
"Mo",
"O"
],
"chemical_system": "Cu-Mo-O-Y",
"density": 6.200196080369993,
"density_atomic": 0.08731111842538315,
"volume": 229.06590089201725,
"volume_molar": 6.897335492439687,
"formula_full": "Y1 Cu3 Mo4 O12",
"formula_reduced": "YCu3(MoO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -159.24075645,
"energy_per_atom": -7.962037822499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.18875645,
"band_gap": 0.1553999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9994548,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.233000Z",
"spacegroup": 204
},
{
"id": "mp-1191917",
"created_at": "2022-09-04T14:44:23.541060Z",
"structure_string": "Gd6 Ge2 O16\n1.0\n10.482956 0.000000 0.000000\n0.000000 5.456775 0.000000\n0.000000 1.603853 5.932202\nGd Ge O\n6 2 16\ndirect\n0.750000 0.786650 0.677423 Gd\n0.250000 0.213350 0.322577 Gd\n0.951513 0.684650 0.204189 Gd\n0.451513 0.315350 0.795811 Gd\n0.048487 0.315350 0.795811 Gd\n0.548487 0.684650 0.204189 Gd\n0.750000 0.193866 0.005102 Ge\n0.250000 0.806134 0.994898 Ge\n0.750000 0.022545 0.299981 O\n0.250000 0.977455 0.700019 O\n0.520795 0.697572 0.567631 O\n0.020795 0.302428 0.432369 O\n0.479205 0.302428 0.432369 O\n0.979205 0.697572 0.567631 O\n0.373952 0.984924 0.115092 O\n0.873952 0.015076 0.884908 O\n0.626048 0.015076 0.884908 O\n0.126048 0.984924 0.115092 O\n0.367300 0.539404 0.043831 O\n0.867300 0.460596 0.956169 O\n0.632700 0.460596 0.956169 O\n0.132700 0.539404 0.043831 O\n0.750000 0.596839 0.375077 O\n0.250000 0.403161 0.624923 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Gd",
"Ge",
"O"
],
"chemical_system": "Gd-Ge-O",
"density": 6.580539463572934,
"density_atomic": 0.07072541443220229,
"volume": 339.34053540268064,
"volume_molar": 8.514818624036277,
"formula_full": "Gd6 Ge2 O16",
"formula_reduced": "Gd3GeO8",
"formula_anonymous": "AB3C8",
"energy": -241.12713752,
"energy_per_atom": -10.046964063333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.13513752,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0028457,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.374000Z",
"spacegroup": 11
},
{
"id": "mp-1222244",
"created_at": "2022-09-04T14:44:23.605584Z",
"structure_string": "Mn2 Cu2 C8 O24\n1.0\n8.423064 0.000000 0.000000\n0.000000 8.717426 0.000000\n0.000000 0.931115 9.449969\nMn Cu C O\n2 2 8 24\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.657151 0.675587 0.457592 C\n0.157151 0.324413 0.042408 C\n0.342849 0.324413 0.542408 C\n0.842849 0.675587 0.957592 C\n0.186021 0.901291 0.307040 C\n0.686021 0.098709 0.192960 C\n0.813979 0.098709 0.692960 C\n0.313979 0.901291 0.807040 C\n0.629580 0.796572 0.498275 O\n0.129580 0.203428 0.001725 O\n0.370420 0.203428 0.501725 O\n0.870420 0.796572 0.998275 O\n0.518844 0.702273 0.051116 O\n0.018844 0.297727 0.448884 O\n0.481156 0.297727 0.948884 O\n0.981156 0.702273 0.551116 O\n0.678250 0.555526 0.415198 O\n0.178250 0.444474 0.084802 O\n0.321750 0.444474 0.584802 O\n0.821750 0.555526 0.915198 O\n0.080202 0.588912 0.351212 O\n0.580202 0.411088 0.148788 O\n0.919798 0.411088 0.648788 O\n0.419798 0.588912 0.851212 O\n0.278598 0.899263 0.399620 O\n0.778598 0.100737 0.100380 O\n0.721402 0.100737 0.600380 O\n0.221402 0.899263 0.899620 O\n0.096032 0.910953 0.211814 O\n0.596032 0.089047 0.288186 O\n0.903968 0.089047 0.788186 O\n0.403968 0.910953 0.711814 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Mn",
"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-Mn-O",
"density": 1.7159447369127923,
"density_atomic": 0.051881646101021806,
"volume": 693.8870044697942,
"volume_molar": 11.607458923477362,
"formula_full": "Mn2 Cu2 C8 O24",
"formula_reduced": "MnCu(CO3)4",
"formula_anonymous": "ABC4D12",
"energy": -259.52991101,
"energy_per_atom": -7.209164194722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.70591101,
"band_gap": 0.3609,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0010204,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.053000Z",
"spacegroup": 14
},
{
"id": "mp-1222878",
"created_at": "2022-09-04T14:44:23.619969Z",
"structure_string": "La4 Ta4 Ti4 O24\n1.0\n5.488885 0.000000 0.000000\n0.000000 7.615141 0.000000\n0.000000 0.000000 11.087943\nLa Ta Ti O\n4 4 4 24\ndirect\n0.455742 0.749035 0.958146 La\n0.044258 0.749035 0.458146 La\n0.544258 0.249035 0.041854 La\n0.955742 0.249035 0.541854 La\n0.461821 0.505141 0.643694 Ta\n0.538179 0.005141 0.356306 Ta\n0.961821 0.005141 0.856306 Ta\n0.038179 0.505141 0.143694 Ta\n0.035261 0.994059 0.143464 Ti\n0.964739 0.494059 0.856536 Ti\n0.535261 0.494059 0.356536 Ti\n0.464739 0.994059 0.643464 Ti\n0.040719 0.748787 0.856481 O\n0.459281 0.748787 0.356481 O\n0.959281 0.248787 0.143519 O\n0.540719 0.248787 0.643519 O\n0.633078 0.554005 0.789744 O\n0.871576 0.946376 0.287834 O\n0.366922 0.054005 0.210256 O\n0.128424 0.446376 0.712166 O\n0.371576 0.446376 0.212166 O\n0.133078 0.054005 0.710256 O\n0.628424 0.946376 0.787834 O\n0.866922 0.554005 0.289744 O\n0.149299 0.752058 0.124152 O\n0.350701 0.752058 0.624152 O\n0.850701 0.252058 0.875848 O\n0.649299 0.252058 0.375848 O\n0.230749 0.035804 0.973504 O\n0.272848 0.464736 0.474139 O\n0.769251 0.535804 0.026496 O\n0.727152 0.964736 0.525861 O\n0.772848 0.964736 0.025861 O\n0.730749 0.535804 0.526496 O\n0.227152 0.464736 0.974139 O\n0.269251 0.035804 0.473504 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"La",
"Ta",
"Ti",
"O"
],
"chemical_system": "La-O-Ta-Ti",
"density": 6.64582355525507,
"density_atomic": 0.07767646184169627,
"volume": 463.46086248582725,
"volume_molar": 7.752851529557376,
"formula_full": "La4 Ta4 Ti4 O24",
"formula_reduced": "LaTaTiO6",
"formula_anonymous": "ABCD6",
"energy": -349.08689655,
"energy_per_atom": -9.6968582375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.59889655,
"band_gap": 2.9188,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.440000Z",
"spacegroup": 33
},
{
"id": "mp-865121",
"created_at": "2022-09-04T14:44:23.623301Z",
"structure_string": "Na1 Sr1 Au2\n1.0\n0.000000 3.733331 3.733331\n3.733331 0.000000 3.733331\n3.733331 3.733331 0.000000\nNa Sr Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sr\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Sr",
"Au"
],
"chemical_system": "Au-Na-Sr",
"density": 8.05059015082445,
"density_atomic": 0.038436205449764366,
"volume": 104.06854561197383,
"volume_molar": 15.667885759094668,
"formula_full": "Na1 Sr1 Au2",
"formula_reduced": "NaSrAu2",
"formula_anonymous": "ABC2",
"energy": -11.81803599,
"energy_per_atom": -2.9545089975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.81803599,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0126987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.805000Z",
"spacegroup": 225
},
{
"id": "mp-1213840",
"created_at": "2022-09-04T14:44:23.634896Z",
"structure_string": "Ce8 Sn1 Pd24\n1.0\n8.486964 0.000000 0.000000\n0.000000 8.486964 0.000000\n0.000000 0.000000 8.486964\nCe Sn Pd\n8 1 24\ndirect\n0.247877 0.247877 0.247877 Ce\n0.752123 0.752123 0.752123 Ce\n0.752123 0.752123 0.247877 Ce\n0.752123 0.247877 0.752123 Ce\n0.247877 0.247877 0.752123 Ce\n0.247877 0.752123 0.247877 Ce\n0.247877 0.752123 0.752123 Ce\n0.752123 0.247877 0.247877 Ce\n0.000000 0.000000 0.000000 Sn\n0.267221 0.500000 0.000000 Pd\n0.732779 0.500000 0.000000 Pd\n0.000000 0.267221 0.500000 Pd\n0.500000 0.267221 0.000000 Pd\n0.000000 0.732779 0.500000 Pd\n0.500000 0.732779 0.000000 Pd\n0.500000 0.000000 0.267221 Pd\n0.267221 0.000000 0.500000 Pd\n0.500000 0.000000 0.732779 Pd\n0.732779 0.000000 0.500000 Pd\n0.000000 0.500000 0.267221 Pd\n0.000000 0.500000 0.732779 Pd\n0.254906 0.500000 0.500000 Pd\n0.745094 0.500000 0.500000 Pd\n0.500000 0.254906 0.500000 Pd\n0.500000 0.745094 0.500000 Pd\n0.500000 0.500000 0.254906 Pd\n0.500000 0.500000 0.745094 Pd\n0.315777 0.000000 0.000000 Pd\n0.684223 0.000000 0.000000 Pd\n0.000000 0.315777 0.000000 Pd\n0.000000 0.684223 0.000000 Pd\n0.000000 0.000000 0.315777 Pd\n0.000000 0.000000 0.684223 Pd\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Ce",
"Sn",
"Pd"
],
"chemical_system": "Ce-Pd-Sn",
"density": 10.305215134380326,
"density_atomic": 0.05398298060244102,
"volume": 611.3037781857454,
"volume_molar": 11.15562848289205,
"formula_full": "Ce8 Sn1 Pd24",
"formula_reduced": "Ce8SnPd24",
"formula_anonymous": "AB8C24",
"energy": -202.08612902,
"energy_per_atom": -6.1238220915151516,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.08612902,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5839496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.826000Z",
"spacegroup": 221
},
{
"id": "mp-721617",
"created_at": "2022-09-04T14:44:23.729005Z",
"structure_string": "K2 Mg2 P2 H24 O20\n1.0\n6.161270 0.000000 0.000000\n0.000000 6.954551 0.000000\n0.000000 0.000000 11.190839\nK Mg P H O\n2 2 2 24 20\ndirect\n0.633278 0.500000 0.493493 K\n0.366722 0.000000 0.993493 K\n0.614069 0.500000 0.146652 Mg\n0.385931 0.000000 0.646652 Mg\n0.005058 0.500000 0.771847 P\n0.994942 0.000000 0.271847 P\n0.275744 0.500000 0.972515 H\n0.724256 0.000000 0.472515 H\n0.831200 0.000000 0.603425 H\n0.168800 0.500000 0.103425 H\n0.002723 0.882630 0.768913 H\n0.002723 0.117370 0.768913 H\n0.997277 0.617370 0.268913 H\n0.997277 0.382630 0.268913 H\n0.788115 0.700605 0.955099 H\n0.788115 0.299395 0.955099 H\n0.211885 0.799395 0.455099 H\n0.211885 0.200605 0.455099 H\n0.178636 0.678064 0.575513 H\n0.178636 0.321936 0.575513 H\n0.821364 0.821936 0.075513 H\n0.821364 0.178064 0.075513 H\n0.637153 0.744702 0.778532 H\n0.637153 0.255298 0.778532 H\n0.362847 0.755298 0.278532 H\n0.362847 0.244702 0.278532 H\n0.387818 0.675661 0.788323 H\n0.387818 0.324339 0.788323 H\n0.612182 0.824339 0.288323 H\n0.612182 0.175661 0.288323 H\n0.024608 0.500000 0.633628 O\n0.975392 0.000000 0.133628 O\n0.237690 0.500000 0.829311 O\n0.762310 0.000000 0.329311 O\n0.883966 0.683449 0.815593 O\n0.883966 0.316551 0.815593 O\n0.116034 0.816551 0.315593 O\n0.116034 0.183449 0.315593 O\n0.691417 0.000000 0.561004 O\n0.308583 0.500000 0.061004 O\n0.066312 0.000000 0.729047 O\n0.933688 0.500000 0.229047 O\n0.722727 0.725617 0.035935 O\n0.722727 0.274383 0.035935 O\n0.277273 0.774383 0.535935 O\n0.277273 0.225617 0.535935 O\n0.483047 0.788765 0.766732 O\n0.483047 0.211235 0.766732 O\n0.516953 0.711235 0.266732 O\n0.516953 0.288765 0.266732 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"K",
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mg-O-P",
"density": 1.8455230266621805,
"density_atomic": 0.10427207581644256,
"volume": 479.51476565996927,
"volume_molar": 5.775410830605498,
"formula_full": "K2 Mg2 P2 H24 O20",
"formula_reduced": "KMgP(H6O5)2",
"formula_anonymous": "ABCD10E12",
"energy": -283.45164642000003,
"energy_per_atom": -5.669032928400001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.71164642,
"band_gap": 4.7532,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002214,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.232000Z",
"spacegroup": 31
},
{
"id": "mp-989497",
"created_at": "2022-09-04T14:45:03.105519Z",
"structure_string": "La1 W1 N3\n1.0\n3.909409 0.000000 0.000000\n0.000000 3.909409 0.000000\n0.000000 0.000000 4.552815\nLa W N\n1 1 3\ndirect\n0.500000 0.500000 0.347871 La\n0.000000 0.000000 0.800402 W\n0.000000 0.500000 0.694866 N\n0.500000 0.000000 0.694866 N\n0.000000 0.000000 0.198265 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"W",
"N"
],
"chemical_system": "La-N-W",
"density": 8.704838456535633,
"density_atomic": 0.07185678529971258,
"volume": 69.58285121085147,
"volume_molar": 8.38075448947768,
"formula_full": "La1 W1 N3",
"formula_reduced": "LaWN3",
"formula_anonymous": "ABC3",
"energy": -48.92298885,
"energy_per_atom": -9.784597770000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.83998885,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.74e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.267000Z",
"spacegroup": 99
},
{
"id": "mp-1228218",
"created_at": "2022-09-04T14:44:23.563426Z",
"structure_string": "Ba4 Ti5 Pb1 O15\n1.0\n4.022182 0.000000 0.000000\n0.000000 4.022182 0.000000\n0.000000 0.000000 20.102787\nBa Ti Pb O\n4 5 1 15\ndirect\n0.000000 0.000000 0.199407 Ba\n0.000000 0.000000 0.399965 Ba\n0.000000 0.000000 0.600035 Ba\n0.000000 0.000000 0.800593 Ba\n0.500000 0.500000 0.098540 Ti\n0.500000 0.500000 0.299652 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.700348 Ti\n0.500000 0.500000 0.901460 Ti\n0.000000 0.000000 0.000000 Pb\n0.000000 0.500000 0.098783 O\n0.000000 0.500000 0.299975 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.700025 O\n0.000000 0.500000 0.901217 O\n0.500000 0.000000 0.098783 O\n0.500000 0.000000 0.299975 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.700025 O\n0.500000 0.000000 0.901217 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.199585 O\n0.500000 0.500000 0.400009 O\n0.500000 0.500000 0.599991 O\n0.500000 0.500000 0.800415 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb-Ti",
"density": 6.3100024719121715,
"density_atomic": 0.07687060538659507,
"volume": 325.221843567783,
"volume_molar": 7.83412688076756,
"formula_full": "Ba4 Ti5 Pb1 O15",
"formula_reduced": "Ba4Ti5PbO15",
"formula_anonymous": "AB4C5D15",
"energy": -208.0560476,
"energy_per_atom": -8.322241904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.7510476,
"band_gap": 1.7552000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0090918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.605000Z",
"spacegroup": 123
},
{
"id": "mp-30163",
"created_at": "2022-09-04T14:44:23.573893Z",
"structure_string": "La8 Mo16 O60\n1.0\n12.962341 0.000000 0.000000\n0.000000 9.284928 0.000000\n0.000000 9.272757 10.737109\nLa Mo O\n8 16 60\ndirect\n0.355178 0.309342 0.772895 La\n0.855178 0.690658 0.727105 La\n0.644822 0.690658 0.227105 La\n0.144822 0.309342 0.272895 La\n0.373336 0.896005 0.756477 La\n0.873336 0.103995 0.743523 La\n0.626664 0.103995 0.243523 La\n0.126664 0.896005 0.256477 La\n0.334156 0.770065 0.092289 Mo\n0.834156 0.229935 0.407711 Mo\n0.665844 0.229935 0.907711 Mo\n0.165844 0.770065 0.592289 Mo\n0.345942 0.313620 0.058768 Mo\n0.845942 0.686380 0.441232 Mo\n0.654058 0.686380 0.941232 Mo\n0.154058 0.313620 0.558768 Mo\n0.590276 0.324098 0.601463 Mo\n0.090276 0.675902 0.898537 Mo\n0.409724 0.675902 0.398537 Mo\n0.909724 0.324098 0.101463 Mo\n0.560532 0.682756 0.620505 Mo\n0.060532 0.317244 0.879495 Mo\n0.439468 0.317244 0.379495 Mo\n0.939468 0.682756 0.120505 Mo\n0.228360 0.219843 0.155412 O\n0.728360 0.780157 0.344588 O\n0.771640 0.780157 0.844588 O\n0.271640 0.219843 0.655412 O\n0.487683 0.178372 0.709562 O\n0.987683 0.821628 0.790438 O\n0.512317 0.821628 0.290438 O\n0.012317 0.178372 0.209562 O\n0.551159 0.443315 0.439276 O\n0.051159 0.556685 0.060724 O\n0.448841 0.556685 0.560724 O\n0.948841 0.443315 0.939276 O\n0.451355 0.644352 0.183709 O\n0.951355 0.355648 0.316291 O\n0.548645 0.355648 0.816291 O\n0.048645 0.644352 0.683709 O\n0.645416 0.502194 0.606183 O\n0.145416 0.497806 0.893817 O\n0.354584 0.497806 0.393817 O\n0.854584 0.502194 0.106183 O\n0.362558 0.950689 0.925944 O\n0.862558 0.049311 0.574056 O\n0.637442 0.049311 0.074056 O\n0.137442 0.950689 0.425944 O\n0.690717 0.168055 0.641944 O\n0.190717 0.831945 0.858056 O\n0.309283 0.831945 0.358056 O\n0.809283 0.168055 0.141944 O\n0.666210 0.729038 0.675771 O\n0.166210 0.270962 0.824229 O\n0.333790 0.270962 0.324229 O\n0.833790 0.729038 0.175771 O\n0.559335 0.889061 0.459464 O\n0.059335 0.110939 0.040536 O\n0.440665 0.110939 0.540536 O\n0.940665 0.889061 0.959464 O\n0.356486 0.566445 0.957582 O\n0.856486 0.433555 0.542418 O\n0.643514 0.433555 0.042418 O\n0.143514 0.566445 0.457582 O\n0.448954 0.696084 0.687662 O\n0.948954 0.303916 0.812338 O\n0.551046 0.303916 0.312338 O\n0.051046 0.696084 0.187662 O\n0.455831 0.211893 0.158071 O\n0.955831 0.788107 0.341929 O\n0.544169 0.788107 0.841929 O\n0.044169 0.211893 0.658071 O\n0.350599 0.253623 0.962036 O\n0.850599 0.746377 0.537964 O\n0.649401 0.746377 0.037964 O\n0.149401 0.253623 0.462036 O\n0.247806 0.596928 0.123022 O\n0.747806 0.403072 0.376978 O\n0.752194 0.403072 0.876978 O\n0.252194 0.596928 0.623022 O\n0.271464 0.872255 0.147853 O\n0.771464 0.127745 0.352147 O\n0.728536 0.127745 0.852147 O\n0.228536 0.872255 0.647853 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 4.633992362238508,
"density_atomic": 0.06500248227115614,
"volume": 1292.258342529078,
"volume_molar": 9.26447813927905,
"formula_full": "La8 Mo16 O60",
"formula_reduced": "La2Mo4O15",
"formula_anonymous": "A2B4C15",
"energy": -720.53904806,
"energy_per_atom": -8.577845810238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -628.08704806,
"band_gap": 3.0748,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006919,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.696000Z",
"spacegroup": 14
},
{
"id": "mp-1518304",
"created_at": "2022-09-04T14:44:23.578132Z",
"structure_string": "Ba1 Sr1 Dy1 Nb1 O6\n1.0\n0.000000 -4.251141 -4.251141\n4.251141 0.000000 -4.251141\n4.251141 -4.251141 -0.000000\nBa Sr Dy Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Nb\n0.737317 0.262683 0.262683 O\n0.262683 0.737317 0.737317 O\n0.737317 0.262683 0.737317 O\n0.262683 0.737317 0.262683 O\n0.737317 0.737317 0.262683 O\n0.262683 0.262683 0.737317 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Dy",
"Nb",
"O"
],
"chemical_system": "Ba-Dy-Nb-O-Sr",
"density": 6.228575088258893,
"density_atomic": 0.06508088877675447,
"volume": 153.65493907593637,
"volume_molar": 9.253316715845132,
"formula_full": "Ba1 Sr1 Dy1 Nb1 O6",
"formula_reduced": "BaSrDyNbO6",
"formula_anonymous": "ABCDE6",
"energy": -82.32254553000001,
"energy_per_atom": -8.232254553,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.20054553,
"band_gap": 2.8763,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.644000Z",
"spacegroup": 216
},
{
"id": "mp-9888",
"created_at": "2022-09-04T14:44:23.579011Z",
"structure_string": "Ir3 Se8\n1.0\n4.267654 -4.304177 0.000000\n4.267654 4.304177 0.000000\n-0.073359 0.000000 6.060811\nIr Se\n3 8\ndirect\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.617808 0.883980 0.121330 Se\n0.883980 0.121330 0.617808 Se\n0.121330 0.617808 0.883980 Se\n0.625238 0.625238 0.625238 Se\n0.374762 0.374762 0.374762 Se\n0.878670 0.382192 0.116020 Se\n0.116020 0.878670 0.382192 Se\n0.382192 0.116020 0.878670 Se\n",
"nsites": 11,
"nelements": 2,
"elements": [
"Ir",
"Se"
],
"chemical_system": "Ir-Se",
"density": 9.011455738732181,
"density_atomic": 0.04940292057631543,
"volume": 222.6589009653324,
"volume_molar": 12.189847664364834,
"formula_full": "Ir3 Se8",
"formula_reduced": "Ir3Se8",
"formula_anonymous": "A3B8",
"energy": -61.49740107,
"energy_per_atom": -5.590672824545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.72140107,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029716,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.243000Z",
"spacegroup": 148
}
]
}