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=1724",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=1722",
"results": [
{
"id": "mp-14088",
"created_at": "2022-09-04T14:47:09.914360Z",
"structure_string": "Rb2 Pd1 F6\n1.0\n0.000000 4.391642 4.391642\n4.391642 0.000000 4.391642\n4.391642 4.391642 0.000000\nRb Pd F\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Pd\n0.777525 0.777525 0.222475 F\n0.777525 0.222475 0.777525 F\n0.222475 0.777525 0.222475 F\n0.222475 0.222475 0.777525 F\n0.222475 0.777525 0.777525 F\n0.777525 0.222475 0.222475 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Rb",
"Pd",
"F"
],
"chemical_system": "F-Pd-Rb",
"density": 3.836182260673407,
"density_atomic": 0.05312901009955247,
"volume": 169.39897775501396,
"volume_molar": 11.334938762675588,
"formula_full": "Rb2 Pd1 F6",
"formula_reduced": "Rb2PdF6",
"formula_anonymous": "AB2C6",
"energy": -40.23671512,
"energy_per_atom": -4.470746124444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.46471512,
"band_gap": 2.2306,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001188,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.339000Z",
"spacegroup": 225
},
{
"id": "mp-757346",
"created_at": "2022-09-04T14:47:09.912257Z",
"structure_string": "Li4 Cr4 P4 O16\n1.0\n5.194262 0.000000 0.000000\n0.000000 8.088102 0.000000\n0.000000 1.195534 8.794751\nLi Cr P O\n4 4 4 16\ndirect\n0.874334 0.019356 0.124923 Li\n0.566952 0.430439 0.695571 Li\n0.066952 0.569561 0.304429 Li\n0.374334 0.980644 0.875077 Li\n0.023202 0.824106 0.590708 Cr\n0.476083 0.624245 0.062586 Cr\n0.976083 0.375755 0.937414 Cr\n0.523202 0.175894 0.409292 Cr\n0.563396 0.791274 0.381317 P\n0.924843 0.734687 0.938877 P\n0.424843 0.265313 0.061123 P\n0.063396 0.208726 0.618683 P\n0.632698 0.969849 0.303114 O\n0.397263 0.805807 0.522430 O\n0.212449 0.774939 0.948406 O\n0.748180 0.871144 0.982963 O\n0.823003 0.697967 0.430394 O\n0.410507 0.691745 0.273313 O\n0.852310 0.682732 0.782465 O\n0.882392 0.572305 0.064604 O\n0.382392 0.427695 0.935396 O\n0.352310 0.317268 0.217535 O\n0.910507 0.308255 0.726687 O\n0.323003 0.302033 0.569606 O\n0.248180 0.128856 0.017037 O\n0.712449 0.225061 0.051594 O\n0.897263 0.194193 0.477570 O\n0.132698 0.030151 0.696886 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.766798730267923,
"density_atomic": 0.07578164214138224,
"volume": 369.48262413952074,
"volume_molar": 7.946701324794169,
"formula_full": "Li4 Cr4 P4 O16",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
"energy": -216.37527263,
"energy_per_atom": -7.727688308214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.38727263,
"band_gap": 0.6076999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.684000Z",
"spacegroup": 4
},
{
"id": "mp-1224000",
"created_at": "2022-09-04T14:47:09.905178Z",
"structure_string": "In1 Ga1 Cu1 Ag1 Te4\n1.0\n6.357103 0.000000 0.000000\n0.000000 6.357103 0.000000\n3.178552 3.178552 6.230953\nIn Ga Cu Ag Te\n1 1 1 1 4\ndirect\n0.500000 0.500000 0.000000 In\n0.250000 0.750000 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Ag\n0.349028 0.883506 0.750408 Te\n0.900564 0.366087 0.750408 Te\n0.116494 0.099436 0.249592 Te\n0.633913 0.650972 0.249592 Te\n",
"nsites": 8,
"nelements": 5,
"elements": [
"In",
"Ga",
"Cu",
"Ag",
"Te"
],
"chemical_system": "Ag-Cu-Ga-In-Te",
"density": 5.713103768936387,
"density_atomic": 0.031769985414676204,
"volume": 251.80999914165477,
"volume_molar": 18.955440745081553,
"formula_full": "In1 Ga1 Cu1 Ag1 Te4",
"formula_reduced": "InGaCuAgTe4",
"formula_anonymous": "ABCDE4",
"energy": -29.21377329,
"energy_per_atom": -3.65172166125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.52577329,
"band_gap": 0.9116,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.615000Z",
"spacegroup": 82
},
{
"id": "mp-553943",
"created_at": "2022-09-04T14:47:09.901412Z",
"structure_string": "Ba16 Al12 Cu8 F84\n1.0\n5.380131 0.000000 0.000000\n0.000000 7.481081 0.000000\n0.000000 0.000000 42.167598\nBa Al Cu F\n16 12 8 84\ndirect\n0.747835 0.987091 0.351218 Ba\n0.674677 0.996337 0.511375 Ba\n0.252165 0.487091 0.148782 Ba\n0.764327 0.017449 0.119896 Ba\n0.748041 0.217937 0.235807 Ba\n0.235673 0.517449 0.380104 Ba\n0.751959 0.782063 0.735807 Ba\n0.752165 0.012909 0.851218 Ba\n0.247835 0.512909 0.648782 Ba\n0.248041 0.282063 0.764193 Ba\n0.264327 0.482551 0.880104 Ba\n0.735673 0.982551 0.619896 Ba\n0.325323 0.496337 0.988625 Ba\n0.174677 0.503663 0.488625 Ba\n0.251959 0.717937 0.264193 Ba\n0.825323 0.003663 0.011375 Ba\n0.235848 0.989634 0.680305 Al\n0.760734 0.688606 0.199819 Al\n0.239266 0.188606 0.300181 Al\n0.333501 0.208530 0.060495 Al\n0.264152 0.010366 0.180305 Al\n0.260734 0.811394 0.800181 Al\n0.739266 0.311394 0.699819 Al\n0.666499 0.708530 0.439505 Al\n0.833501 0.291470 0.939505 Al\n0.166499 0.791470 0.560495 Al\n0.764152 0.489634 0.819695 Al\n0.735848 0.510366 0.319695 Al\n0.180519 0.274908 0.566346 Cu\n0.680519 0.225092 0.433654 Cu\n0.299610 0.990657 0.925271 Cu\n0.319481 0.725092 0.066346 Cu\n0.819481 0.774908 0.933654 Cu\n0.700390 0.490657 0.574729 Cu\n0.200390 0.009343 0.425271 Cu\n0.799610 0.509343 0.074729 Cu\n0.982798 0.998551 0.564894 F\n0.860910 0.683319 0.550451 F\n0.461514 0.182347 0.683151 F\n0.493729 0.681886 0.104701 F\n0.108680 0.864674 0.389899 F\n0.261011 0.927248 0.837347 F\n0.891320 0.364674 0.110101 F\n0.446773 0.915156 0.567783 F\n0.460561 0.351451 0.319851 F\n0.539439 0.851451 0.180149 F\n0.515056 0.692239 0.324129 F\n0.187034 0.841261 0.517494 F\n0.669656 0.736281 0.973714 F\n0.553227 0.415156 0.932217 F\n0.391956 0.262735 0.101478 F\n0.640529 0.666228 0.043538 F\n0.500478 0.559051 0.213733 F\n0.220759 0.981978 0.722538 F\n0.139090 0.183319 0.949549 F\n0.720759 0.518022 0.277462 F\n0.961514 0.317653 0.316849 F\n0.517202 0.001449 0.064894 F\n0.507817 0.333565 0.821998 F\n0.039439 0.648549 0.819851 F\n0.330344 0.236281 0.526286 F\n0.018285 0.033631 0.283571 F\n0.518285 0.466369 0.716429 F\n0.252217 0.971742 0.138436 F\n0.108044 0.737265 0.601478 F\n0.484944 0.192239 0.175871 F\n0.493964 0.290884 0.591083 F\n0.747783 0.471742 0.361564 F\n0.267478 0.668006 0.766099 F\n0.359471 0.166228 0.456462 F\n0.819737 0.918854 0.448047 F\n0.639090 0.316681 0.050451 F\n0.999522 0.440949 0.713733 F\n0.891956 0.237265 0.898522 F\n0.238989 0.072752 0.337347 F\n0.506271 0.181886 0.395299 F\n0.738989 0.427248 0.662653 F\n0.017202 0.498551 0.935106 F\n0.015056 0.807761 0.675871 F\n0.053227 0.084844 0.067783 F\n0.279241 0.018022 0.222538 F\n0.812966 0.341261 0.982506 F\n0.732522 0.168006 0.733901 F\n0.180263 0.418854 0.051953 F\n0.752217 0.528258 0.861564 F\n0.767478 0.831994 0.233901 F\n0.687034 0.658739 0.482506 F\n0.000478 0.940949 0.786267 F\n0.993964 0.209116 0.408917 F\n0.391320 0.135326 0.889899 F\n0.680263 0.081146 0.948047 F\n0.006036 0.709116 0.091083 F\n0.007817 0.166435 0.178002 F\n0.960561 0.148549 0.680149 F\n0.859471 0.333772 0.543538 F\n0.761011 0.572752 0.162653 F\n0.499522 0.059051 0.286267 F\n0.140529 0.833772 0.956462 F\n0.360910 0.816681 0.449549 F\n0.608044 0.762735 0.398522 F\n0.038486 0.817653 0.183151 F\n0.992183 0.666435 0.321998 F\n0.993729 0.818114 0.895299 F\n0.482798 0.501449 0.435106 F\n0.006271 0.318114 0.604701 F\n0.319737 0.581146 0.551953 F\n0.492183 0.833565 0.678002 F\n0.779241 0.481978 0.777462 F\n0.830344 0.263719 0.473714 F\n0.247783 0.028258 0.638436 F\n0.984944 0.307761 0.824129 F\n0.981715 0.533631 0.216429 F\n0.312966 0.158739 0.017494 F\n0.946773 0.584844 0.432217 F\n0.169656 0.763719 0.026286 F\n0.538486 0.682347 0.816849 F\n0.481715 0.966369 0.783571 F\n0.608680 0.635326 0.610101 F\n0.506036 0.790884 0.908917 F\n0.232522 0.331994 0.266099 F\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Ba",
"Al",
"Cu",
"F"
],
"chemical_system": "Al-Ba-Cu-F",
"density": 4.525303450858873,
"density_atomic": 0.07070419398255544,
"volume": 1697.2119083856203,
"volume_molar": 8.517374176538691,
"formula_full": "Ba16 Al12 Cu8 F84",
"formula_reduced": "Ba4Al3Cu2F21",
"formula_anonymous": "A2B3C4D21",
"energy": -702.80063611,
"energy_per_atom": -5.856671967583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -663.99263611,
"band_gap": 0.6525000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0923786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.277000Z",
"spacegroup": 19
},
{
"id": "mp-6795",
"created_at": "2022-09-04T14:47:09.894691Z",
"structure_string": "Ba5 Ho8 Zn4 O21\n1.0\n-6.927816 6.927816 2.869895\n6.927816 -6.927816 2.869895\n6.927816 6.927816 -2.869895\nBa Ho Zn O\n5 8 4 21\ndirect\n0.535358 0.860446 0.395804 Ba\n0.860446 0.464642 0.325088 Ba\n0.139554 0.535358 0.674912 Ba\n0.464642 0.139554 0.604196 Ba\n0.000000 0.000000 0.000000 Ba\n0.411314 0.641926 0.053240 Ho\n0.641926 0.588686 0.230612 Ho\n0.358074 0.411314 0.769388 Ho\n0.588686 0.358074 0.946760 Ho\n0.247407 0.831918 0.079324 Ho\n0.831918 0.752593 0.584511 Ho\n0.168082 0.247407 0.415489 Ho\n0.752593 0.168082 0.920676 Ho\n0.040516 0.749666 0.790182 Zn\n0.749666 0.959484 0.709150 Zn\n0.250334 0.040516 0.290850 Zn\n0.959484 0.250334 0.209818 Zn\n0.899996 0.494481 0.891492 O\n0.494481 0.602989 0.594485 O\n0.008505 0.899996 0.405515 O\n0.602989 0.008505 0.108508 O\n0.100004 0.505519 0.108508 O\n0.505519 0.397011 0.405515 O\n0.991495 0.100004 0.594485 O\n0.397011 0.991495 0.891492 O\n0.072861 0.298609 0.870506 O\n0.298609 0.428103 0.225748 O\n0.202355 0.072861 0.774252 O\n0.428103 0.202355 0.129494 O\n0.927139 0.701391 0.129494 O\n0.701391 0.571897 0.774252 O\n0.797645 0.927139 0.225748 O\n0.571897 0.797645 0.870506 O\n0.628487 0.038077 0.666564 O\n0.500000 0.500000 0.000000 O\n0.371513 0.961923 0.333436 O\n0.961923 0.628487 0.590410 O\n0.038077 0.371513 0.409590 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ba",
"Ho",
"Zn",
"O"
],
"chemical_system": "Ba-Ho-O-Zn",
"density": 7.847322711046532,
"density_atomic": 0.06897074366455411,
"volume": 550.9582466562443,
"volume_molar": 8.731442405912375,
"formula_full": "Ba5 Ho8 Zn4 O21",
"formula_reduced": "Ba5Ho8Zn4O21",
"formula_anonymous": "A4B5C8D21",
"energy": -279.09693431,
"energy_per_atom": -7.344656166052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.66993431,
"band_gap": 3.3641,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004224,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.163000Z",
"spacegroup": 87
},
{
"id": "mp-1079292",
"created_at": "2022-09-04T14:47:09.893483Z",
"structure_string": "Cu1 Pb2 Cl2 O4\n1.0\n5.598399 0.000000 0.000000\n0.000000 5.598399 0.000000\n0.000000 0.000000 5.772192\nCu Pb Cl O\n1 2 2 4\ndirect\n0.000000 0.000000 0.296345 Cu\n0.000000 0.500000 0.068192 Pb\n0.500000 0.000000 0.068192 Pb\n0.000000 0.000000 0.759608 Cl\n0.500000 0.500000 0.820219 Cl\n0.230415 0.769585 0.257611 O\n0.769585 0.230415 0.257611 O\n0.769585 0.769585 0.257611 O\n0.230415 0.230415 0.257611 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Cu",
"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-O-Pb",
"density": 5.625155607465515,
"density_atomic": 0.0497478190229553,
"volume": 180.9124535860979,
"volume_molar": 12.105336230360539,
"formula_full": "Cu1 Pb2 Cl2 O4",
"formula_reduced": "CuPb2(ClO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -43.93944502,
"energy_per_atom": -4.882160557777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.96344502,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.46e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.763000Z",
"spacegroup": 99
},
{
"id": "mp-744317",
"created_at": "2022-09-04T14:47:09.892279Z",
"structure_string": "K8 Mo4 H8 S8 O36\n1.0\n5.160614 8.720220 0.000000\n-5.160614 8.720220 0.000000\n0.000000 0.892102 10.187634\nK Mo H S O\n8 4 8 8 36\ndirect\n0.347868 0.652132 0.750000 K\n0.652132 0.347868 0.250000 K\n0.216667 0.494099 0.090349 K\n0.505901 0.783333 0.409651 K\n0.783333 0.505901 0.909651 K\n0.494099 0.216667 0.590349 K\n0.069537 0.930463 0.250000 K\n0.930463 0.069537 0.750000 K\n0.044486 0.458819 0.598759 Mo\n0.541181 0.955514 0.901241 Mo\n0.955514 0.541181 0.401241 Mo\n0.458819 0.044486 0.098759 Mo\n0.022072 0.792991 0.933621 H\n0.207009 0.977928 0.566379 H\n0.977928 0.207009 0.066379 H\n0.792991 0.022072 0.433621 H\n0.004693 0.716340 0.813051 H\n0.283660 0.995307 0.686949 H\n0.995307 0.283660 0.186949 H\n0.716340 0.004693 0.313051 H\n0.750290 0.420205 0.567111 S\n0.579795 0.249710 0.932889 S\n0.249710 0.579795 0.432889 S\n0.420205 0.750290 0.067111 S\n0.215427 0.192634 0.395210 S\n0.807366 0.784573 0.104790 S\n0.784573 0.807366 0.604790 S\n0.192634 0.215427 0.895210 S\n0.889276 0.368963 0.648427 O\n0.631037 0.110724 0.851573 O\n0.110724 0.631037 0.351573 O\n0.368963 0.889276 0.148427 O\n0.788498 0.464209 0.428288 O\n0.535791 0.211502 0.071712 O\n0.211502 0.535791 0.571712 O\n0.464209 0.788498 0.928288 O\n0.722049 0.291522 0.559805 O\n0.708478 0.277951 0.940195 O\n0.277951 0.708478 0.440195 O\n0.291522 0.722049 0.059805 O\n0.622502 0.552029 0.624797 O\n0.447971 0.377498 0.875203 O\n0.377498 0.447971 0.375203 O\n0.552029 0.622502 0.124797 O\n0.216369 0.244041 0.531032 O\n0.755959 0.783631 0.968968 O\n0.783631 0.755959 0.468968 O\n0.244041 0.216369 0.031032 O\n0.119184 0.332572 0.309852 O\n0.667428 0.880816 0.190148 O\n0.880816 0.667428 0.690148 O\n0.332572 0.119184 0.809852 O\n0.149477 0.090105 0.405756 O\n0.909895 0.850523 0.094244 O\n0.850523 0.909895 0.594244 O\n0.090105 0.149477 0.905756 O\n0.372222 0.118561 0.341227 O\n0.881439 0.627778 0.158773 O\n0.627778 0.881439 0.658773 O\n0.118561 0.372222 0.841227 O\n0.069754 0.750622 0.848511 O\n0.249378 0.930246 0.651489 O\n0.930246 0.249378 0.151489 O\n0.750622 0.069754 0.348511 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"K",
"Mo",
"H",
"S",
"O"
],
"chemical_system": "H-K-Mo-O-S",
"density": 2.7836935487595986,
"density_atomic": 0.06979877910648197,
"volume": 916.9214822850181,
"volume_molar": 8.627859737794104,
"formula_full": "K8 Mo4 H8 S8 O36",
"formula_reduced": "K2MoH2S2O9",
"formula_anonymous": "AB2C2D2E9",
"energy": -407.22865899,
"energy_per_atom": -6.36294779671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.68865899,
"band_gap": 2.9941000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9990006,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.789000Z",
"spacegroup": 15
},
{
"id": "mp-1185045",
"created_at": "2022-09-04T14:47:09.892203Z",
"structure_string": "La1 Pr1 Ir2\n1.0\n0.000000 3.588892 3.588892\n3.588892 0.000000 3.588892\n3.588892 3.588892 0.000000\nLa Pr Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Pr",
"Ir"
],
"chemical_system": "Ir-La-Pr",
"density": 11.9307463822376,
"density_atomic": 0.04326620737807637,
"volume": 92.45090435236206,
"volume_molar": 13.918808984980524,
"formula_full": "La1 Pr1 Ir2",
"formula_reduced": "LaPrIr2",
"formula_anonymous": "ABC2",
"energy": -29.60071122,
"energy_per_atom": -7.400177805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.60071122,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.540000Z",
"spacegroup": 225
},
{
"id": "mp-1205021",
"created_at": "2022-09-04T14:47:09.891568Z",
"structure_string": "Pr20 Ir12\n1.0\n11.339726 0.000000 0.000000\n0.000000 11.339726 0.000000\n0.000000 0.000000 6.606425\nPr Ir\n20 12\ndirect\n0.290843 0.088289 0.380375 Pr\n0.290843 0.911711 0.880375 Pr\n0.709157 0.088289 0.880375 Pr\n0.709157 0.911711 0.380375 Pr\n0.588289 0.790843 0.880375 Pr\n0.588289 0.209157 0.380375 Pr\n0.411711 0.790843 0.380375 Pr\n0.411711 0.209157 0.880375 Pr\n0.209157 0.411711 0.619625 Pr\n0.209157 0.588289 0.119625 Pr\n0.790843 0.411711 0.119625 Pr\n0.790843 0.588289 0.619625 Pr\n0.911711 0.709157 0.119625 Pr\n0.911711 0.290843 0.619625 Pr\n0.088289 0.709157 0.619625 Pr\n0.088289 0.290843 0.119625 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 Pr\n0.500000 0.500000 0.500000 Pr\n0.846216 0.153784 0.250000 Ir\n0.846216 0.846216 0.750000 Ir\n0.153784 0.153784 0.750000 Ir\n0.153784 0.846216 0.250000 Ir\n0.653784 0.346216 0.750000 Ir\n0.653784 0.653784 0.250000 Ir\n0.346216 0.346216 0.250000 Ir\n0.346216 0.653784 0.750000 Ir\n0.500000 0.000000 0.114305 Ir\n0.500000 0.000000 0.614305 Ir\n0.000000 0.500000 0.885695 Ir\n0.000000 0.500000 0.385695 Ir\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Pr",
"Ir"
],
"chemical_system": "Ir-Pr",
"density": 10.017301469501014,
"density_atomic": 0.037668501827056194,
"volume": 849.5161327869781,
"volume_molar": 15.987205404793855,
"formula_full": "Pr20 Ir12",
"formula_reduced": "Pr5Ir3",
"formula_anonymous": "A3B5",
"energy": -220.36644377,
"energy_per_atom": -6.8864513678125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.36644377,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005484,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.520000Z",
"spacegroup": 130
},
{
"id": "mp-1099266",
"created_at": "2022-09-04T14:47:09.891396Z",
"structure_string": "Y1 Mg6 Ni1\n1.0\n3.084303 -5.820317 0.000000\n3.084303 5.820317 0.000000\n0.000000 0.000000 4.841069\nY Mg Ni\n1 6 1\ndirect\n0.199241 0.800759 0.000000 Y\n0.180084 0.325979 0.000000 Mg\n0.674021 0.819916 0.000000 Mg\n0.658141 0.341859 0.000000 Mg\n0.314896 0.190095 0.500000 Mg\n0.809905 0.685104 0.500000 Mg\n0.813132 0.186868 0.500000 Mg\n0.350581 0.649419 0.500000 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Ni"
],
"chemical_system": "Mg-Ni-Y",
"density": 2.8033515131683977,
"density_atomic": 0.04602725166054361,
"volume": 173.81007362770518,
"volume_molar": 13.083859111150057,
"formula_full": "Y1 Mg6 Ni1",
"formula_reduced": "YMg6Ni",
"formula_anonymous": "ABC6",
"energy": -21.69156627,
"energy_per_atom": -2.71144578375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.69156627,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.017328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.506000Z",
"spacegroup": 38
},
{
"id": "mp-770557",
"created_at": "2022-09-04T14:47:09.886427Z",
"structure_string": "Mn8 P8 O28 F8\n1.0\n6.753848 0.000000 0.000000\n0.000000 10.023217 0.000000\n0.000000 0.000000 11.120718\nMn P O F\n8 8 28 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.250000 0.825554 Mn\n0.500000 0.750000 0.674446 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.250000 0.325554 Mn\n0.000000 0.750000 0.174446 Mn\n0.283417 0.746334 0.925048 P\n0.716583 0.753666 0.925048 P\n0.216583 0.246334 0.574952 P\n0.783417 0.253666 0.574952 P\n0.216583 0.746334 0.425048 P\n0.783417 0.753666 0.425048 P\n0.283417 0.246334 0.074952 P\n0.716583 0.253666 0.074952 P\n0.160545 0.331764 0.984661 O\n0.839455 0.168236 0.984661 O\n0.500000 0.750000 0.986387 O\n0.209809 0.601652 0.924235 O\n0.790191 0.898348 0.924235 O\n0.297094 0.806709 0.800669 O\n0.702906 0.693291 0.800669 O\n0.202906 0.306709 0.699331 O\n0.797094 0.193291 0.699331 O\n0.290191 0.101652 0.575765 O\n0.709809 0.398348 0.575765 O\n0.000000 0.250000 0.513613 O\n0.660545 0.668236 0.515339 O\n0.339455 0.831764 0.515339 O\n0.339455 0.331764 0.484661 O\n0.660545 0.168236 0.484661 O\n0.000000 0.750000 0.486387 O\n0.290191 0.601652 0.424235 O\n0.709809 0.898348 0.424235 O\n0.797094 0.693291 0.300669 O\n0.202906 0.806709 0.300669 O\n0.297094 0.306709 0.199331 O\n0.702906 0.193291 0.199331 O\n0.209809 0.101652 0.075765 O\n0.790191 0.398348 0.075765 O\n0.500000 0.250000 0.013613 O\n0.160545 0.831764 0.015339 O\n0.839455 0.668236 0.015339 O\n0.109661 0.080702 0.835725 F\n0.890339 0.419298 0.835725 F\n0.390339 0.580702 0.664275 F\n0.609661 0.919298 0.664275 F\n0.390339 0.080702 0.335725 F\n0.609661 0.419298 0.335725 F\n0.109661 0.580702 0.164275 F\n0.890339 0.919298 0.164275 F\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Mn-O-P",
"density": 2.8393947537158515,
"density_atomic": 0.06907360146160295,
"volume": 752.8201642838338,
"volume_molar": 8.718440377468408,
"formula_full": "Mn8 P8 O28 F8",
"formula_reduced": "Mn2P2O7F2",
"formula_anonymous": "A2B2C2D7",
"energy": -388.24544717,
"energy_per_atom": -7.466258599423076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.96944717,
"band_gap": 0.8102,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9523783,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.165000Z",
"spacegroup": 60
},
{
"id": "mp-1225769",
"created_at": "2022-09-04T14:47:09.881663Z",
"structure_string": "Cu5 Ge2\n1.0\n6.690723 -2.056813 0.000000\n6.690723 2.056813 0.000000\n6.058433 0.000000 3.505945\nCu Ge\n5 2\ndirect\n0.744773 0.744773 0.744773 Cu\n0.258900 0.258900 0.258900 Cu\n0.875064 0.875064 0.875064 Cu\n0.128855 0.128855 0.128855 Cu\n0.621289 0.621289 0.621289 Cu\n0.004520 0.004520 0.004520 Ge\n0.491598 0.491598 0.491598 Ge\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Cu",
"Ge"
],
"chemical_system": "Cu-Ge",
"density": 7.967764974323726,
"density_atomic": 0.07254292901706232,
"volume": 96.49458734087756,
"volume_molar": 8.301485536355411,
"formula_full": "Cu5 Ge2",
"formula_reduced": "Cu5Ge2",
"formula_anonymous": "A2B5",
"energy": -29.263040250000003,
"energy_per_atom": -4.180434321428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.263040250000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018807,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.538000Z",
"spacegroup": 160
}
]
}