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=-energy_above_hull&page=12113",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12111",
"results": [
{
"id": "mp-1475",
"created_at": "2022-09-04T14:43:08.818057Z",
"structure_string": "Be12 Mo1\n1.0\n-3.610587 3.610587 2.098484\n3.610587 -3.610587 2.098484\n3.610587 3.610587 -2.098484\nBe Mo\n12 1\ndirect\n0.500000 0.500000 0.500000 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.000000 Be\n0.000000 0.000000 0.500000 Be\n0.000000 0.649389 0.649389 Be\n0.649389 0.000000 0.649389 Be\n0.350611 0.000000 0.350611 Be\n0.000000 0.350611 0.350611 Be\n0.500000 0.710863 0.210863 Be\n0.710863 0.500000 0.210863 Be\n0.289137 0.500000 0.789137 Be\n0.500000 0.289137 0.789137 Be\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Be",
"Mo"
],
"chemical_system": "Be-Mo",
"density": 3.0970015373398945,
"density_atomic": 0.11880154002837952,
"volume": 109.42619091380918,
"volume_molar": 5.069076342412247,
"formula_full": "Be12 Mo1",
"formula_reduced": "Be12Mo",
"formula_anonymous": "AB12",
"energy": -57.38006193999999,
"energy_per_atom": -4.413850918461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.38006193999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024745,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.429000Z",
"spacegroup": 139
},
{
"id": "mp-1048271",
"created_at": "2022-09-04T14:43:08.826036Z",
"structure_string": "Zn4 Cr8 O16\n1.0\n2.946252 0.000000 0.000000\n0.000000 9.009059 0.000000\n0.000000 0.000000 10.573626\nZn Cr O\n4 8 16\ndirect\n0.250000 0.240315 0.846451 Zn\n0.750000 0.759685 0.153549 Zn\n0.250000 0.740315 0.653549 Zn\n0.750000 0.259685 0.346451 Zn\n0.750000 0.412209 0.601376 Cr\n0.250000 0.087791 0.101376 Cr\n0.750000 0.912209 0.898624 Cr\n0.250000 0.587791 0.398624 Cr\n0.250000 0.558398 0.881679 Cr\n0.750000 0.441602 0.118321 Cr\n0.250000 0.058398 0.618321 Cr\n0.750000 0.941602 0.381679 Cr\n0.750000 0.910192 0.572975 O\n0.250000 0.089808 0.427025 O\n0.750000 0.410192 0.927025 O\n0.250000 0.589808 0.072975 O\n0.750000 0.032685 0.213409 O\n0.250000 0.967315 0.786591 O\n0.750000 0.532685 0.286591 O\n0.250000 0.467315 0.713409 O\n0.750000 0.622180 0.532891 O\n0.250000 0.377820 0.467109 O\n0.750000 0.122180 0.967109 O\n0.250000 0.877820 0.032891 O\n0.250000 0.797422 0.325896 O\n0.750000 0.202578 0.674104 O\n0.750000 0.702578 0.825896 O\n0.250000 0.297422 0.174104 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-O-Zn",
"density": 5.523755427152071,
"density_atomic": 0.09976650652159956,
"volume": 280.65531184995405,
"volume_molar": 6.036234975007568,
"formula_full": "Zn4 Cr8 O16",
"formula_reduced": "ZnCr2O4",
"formula_anonymous": "AB2C4",
"energy": -219.95554555,
"energy_per_atom": -7.855555198214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.97154555,
"band_gap": 2.0688000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9983634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.785000Z",
"spacegroup": 62
},
{
"id": "mp-11801",
"created_at": "2022-09-04T14:43:08.829192Z",
"structure_string": "K6 N2\n1.0\n3.874620 -6.711039 0.000000\n3.874620 6.711039 0.000000\n0.000000 0.000000 7.206205\nK N\n6 2\ndirect\n0.000000 0.735633 0.750000 K\n0.000000 0.264367 0.250000 K\n0.735633 0.735633 0.250000 K\n0.735633 0.000000 0.750000 K\n0.264367 0.264367 0.750000 K\n0.264367 0.000000 0.250000 K\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 8,
"nelements": 2,
"elements": [
"K",
"N"
],
"chemical_system": "K-N",
"density": 1.1635729717090186,
"density_atomic": 0.021346884493668762,
"volume": 374.76194722338556,
"volume_molar": 28.210864970886487,
"formula_full": "K6 N2",
"formula_reduced": "K3N",
"formula_anonymous": "AB3",
"energy": -20.176689,
"energy_per_atom": -2.522086125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.454689,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0153683,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.644000Z",
"spacegroup": 193
},
{
"id": "mp-1217348",
"created_at": "2022-09-04T14:43:08.832367Z",
"structure_string": "Ti2 Nb2 Bi10 W2 O30\n1.0\n2.763350 21.469207 0.000000\n-2.763350 21.469207 0.000000\n0.000000 0.672572 5.436635\nTi Nb Bi W O\n2 2 10 2 30\ndirect\n0.806943 0.797531 0.700390 Ti\n0.202469 0.193057 0.299610 Ti\n0.706177 0.689485 0.795502 Nb\n0.310515 0.293823 0.204498 Nb\n0.317174 0.422842 0.648884 Bi\n0.577158 0.682826 0.351116 Bi\n0.080522 0.180349 0.903720 Bi\n0.819651 0.919478 0.096280 Bi\n0.207551 0.291353 0.746778 Bi\n0.708647 0.792449 0.253222 Bi\n0.875632 0.985112 0.541555 Bi\n0.014888 0.124368 0.458445 Bi\n0.517560 0.622100 0.907471 Bi\n0.377900 0.482440 0.092529 Bi\n0.494372 0.505628 0.500000 W\n0.994365 0.005635 0.000000 W\n0.619722 0.181158 0.836611 O\n0.818842 0.380278 0.163389 O\n0.318852 0.880221 0.144574 O\n0.119779 0.681148 0.855426 O\n0.539821 0.037240 0.928184 O\n0.962760 0.460179 0.071816 O\n0.459008 0.963800 0.001842 O\n0.036200 0.540992 0.998158 O\n0.277919 0.739107 0.244985 O\n0.260893 0.722081 0.755015 O\n0.760769 0.222115 0.761410 O\n0.777885 0.239231 0.238590 O\n0.121624 0.677671 0.356827 O\n0.322329 0.878376 0.643173 O\n0.820986 0.379775 0.661513 O\n0.620225 0.179014 0.338487 O\n0.804044 0.695506 0.668297 O\n0.304494 0.195956 0.331703 O\n0.865800 0.821194 0.730307 O\n0.178806 0.134200 0.269693 O\n0.677285 0.632474 0.913281 O\n0.367526 0.322715 0.086719 O\n0.130044 0.474073 0.505023 O\n0.525927 0.869956 0.494977 O\n0.031296 0.365344 0.601135 O\n0.634656 0.968704 0.398865 O\n0.502686 0.411225 0.457890 O\n0.588775 0.497314 0.542110 O\n0.087826 0.998304 0.874853 O\n0.001696 0.912174 0.125147 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Ti",
"Nb",
"Bi",
"W",
"O"
],
"chemical_system": "Bi-Nb-O-Ti-W",
"density": 8.286282296674388,
"density_atomic": 0.07130923226616985,
"volume": 645.077762558146,
"volume_molar": 8.445106711458722,
"formula_full": "Ti2 Nb2 Bi10 W2 O30",
"formula_reduced": "TiNbBi5WO15",
"formula_anonymous": "ABCD5E15",
"energy": -352.36984031,
"energy_per_atom": -7.660213919782608,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.88384031,
"band_gap": 1.3757,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.496000Z",
"spacegroup": 5
},
{
"id": "mp-32777",
"created_at": "2022-09-04T14:43:08.853710Z",
"structure_string": "W6 O18\n1.0\n3.755488 -6.504695 0.000000\n3.755488 6.504695 0.000000\n0.000000 0.000000 7.711759\nW O\n6 18\ndirect\n0.000000 0.516162 0.750000 W\n0.000000 0.483838 0.250000 W\n0.483838 0.000000 0.250000 W\n0.483838 0.483838 0.750000 W\n0.516162 0.516162 0.250000 W\n0.516162 0.000000 0.750000 W\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.215745 0.789923 0.750000 O\n0.210077 0.784255 0.250000 O\n0.215745 0.425822 0.250000 O\n0.210077 0.425822 0.750000 O\n0.574178 0.784255 0.750000 O\n0.574178 0.789923 0.250000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.425822 0.210077 0.750000 O\n0.425822 0.215745 0.250000 O\n0.500000 0.000000 0.500000 O\n0.789923 0.574178 0.250000 O\n0.784255 0.574178 0.750000 O\n0.500000 0.000000 0.000000 O\n0.789923 0.215745 0.750000 O\n0.784255 0.210077 0.250000 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 6.130679084404521,
"density_atomic": 0.06369927374079103,
"volume": 376.77038670271605,
"volume_molar": 9.454017928847453,
"formula_full": "W6 O18",
"formula_reduced": "WO3",
"formula_anonymous": "AB3",
"energy": -219.14258379,
"energy_per_atom": -9.13094099125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.14858379,
"band_gap": 1.2087,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.163000Z",
"spacegroup": 193
},
{
"id": "mp-23930",
"created_at": "2022-09-04T14:43:08.838188Z",
"structure_string": "H16 C4 S4 N8\n1.0\n5.749801 0.000000 0.000000\n0.000000 7.924504 0.000000\n0.000000 0.000000 8.660053\nH C S N\n16 4 4 8\ndirect\n0.804831 0.093187 0.487107 H\n0.304831 0.406813 0.512893 H\n0.695169 0.593187 0.012893 H\n0.195169 0.906813 0.987107 H\n0.195169 0.906813 0.512893 H\n0.695169 0.593187 0.487107 H\n0.304831 0.406813 0.987107 H\n0.804831 0.093187 0.012893 H\n0.595372 0.205841 0.379023 H\n0.595372 0.205841 0.120977 H\n0.904628 0.705841 0.120977 H\n0.404628 0.794159 0.879023 H\n0.404628 0.794159 0.620977 H\n0.904628 0.705841 0.379023 H\n0.095372 0.294159 0.879023 H\n0.095372 0.294159 0.620977 H\n0.660089 0.581770 0.250000 C\n0.839911 0.081770 0.250000 C\n0.339911 0.418230 0.750000 C\n0.160089 0.918230 0.750000 C\n0.907586 0.034413 0.750000 S\n0.407586 0.465587 0.250000 S\n0.592414 0.534413 0.750000 S\n0.092414 0.965587 0.250000 S\n0.738380 0.129190 0.382308 N\n0.761620 0.629190 0.382308 N\n0.238380 0.370810 0.882308 N\n0.738380 0.129190 0.117692 N\n0.261620 0.870810 0.617692 N\n0.261620 0.870810 0.882308 N\n0.761620 0.629190 0.117692 N\n0.238380 0.370810 0.617692 N\n",
"nsites": 32,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-N-S",
"density": 1.2813486688656512,
"density_atomic": 0.0810969508144204,
"volume": 394.58943497429084,
"volume_molar": 7.425853499450146,
"formula_full": "H16 C4 S4 N8",
"formula_reduced": "H4CSN2",
"formula_anonymous": "ABC2D4",
"energy": -186.7905702,
"energy_per_atom": -5.83720531875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.8905702,
"band_gap": 3.6175,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006524,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.344000Z",
"spacegroup": 62
},
{
"id": "mp-778047",
"created_at": "2022-09-04T14:43:08.840373Z",
"structure_string": "Na32 Ni8 O32\n1.0\n6.040070 0.000000 0.000000\n0.000000 10.125603 0.000000\n0.000000 0.322527 17.542827\nNa Ni O\n32 8 32\ndirect\n0.903905 0.850080 0.352368 Na\n0.096095 0.850080 0.852368 Na\n0.613118 0.803500 0.147959 Na\n0.386882 0.803500 0.647959 Na\n0.670216 0.711681 0.806366 Na\n0.329784 0.711681 0.306366 Na\n0.165512 0.675533 0.499937 Na\n0.834488 0.675533 0.999937 Na\n0.900071 0.604615 0.240341 Na\n0.099929 0.604615 0.740341 Na\n0.343247 0.602102 0.923551 Na\n0.656753 0.602102 0.423551 Na\n0.182709 0.451812 0.061794 Na\n0.817291 0.451812 0.561794 Na\n0.370414 0.409222 0.253226 Na\n0.629586 0.409222 0.753226 Na\n0.660171 0.350527 0.001339 Na\n0.339829 0.350527 0.501339 Na\n0.851407 0.314134 0.175166 Na\n0.148593 0.314134 0.675166 Na\n0.309654 0.302144 0.867259 Na\n0.690346 0.302144 0.367259 Na\n0.166128 0.194716 0.363224 Na\n0.833872 0.194716 0.863224 Na\n0.664752 0.158998 0.675225 Na\n0.335248 0.158998 0.175225 Na\n0.841006 0.133841 0.504285 Na\n0.158994 0.133841 0.004285 Na\n0.181742 0.062512 0.745471 Na\n0.818258 0.062512 0.245471 Na\n0.331619 0.031206 0.547624 Na\n0.668381 0.031206 0.047624 Na\n0.073804 0.934687 0.129911 Ni\n0.926196 0.934687 0.629911 Ni\n0.417024 0.527349 0.624866 Ni\n0.582976 0.527349 0.124866 Ni\n0.087264 0.465263 0.376544 Ni\n0.912736 0.465263 0.876544 Ni\n0.556840 0.042521 0.375880 Ni\n0.443160 0.042521 0.875880 Ni\n0.637876 0.963364 0.617548 O\n0.362124 0.963364 0.117548 O\n0.964595 0.856613 0.214690 O\n0.035405 0.856613 0.714690 O\n0.912227 0.865224 0.058885 O\n0.087773 0.865224 0.558885 O\n0.512194 0.872409 0.368713 O\n0.487806 0.872409 0.868713 O\n0.997582 0.641346 0.873201 O\n0.002418 0.641346 0.373201 O\n0.472981 0.606616 0.041633 O\n0.527019 0.606616 0.541633 O\n0.484406 0.611248 0.712228 O\n0.515594 0.611248 0.212228 O\n0.877250 0.520655 0.115279 O\n0.122750 0.520655 0.615279 O\n0.392740 0.458433 0.381177 O\n0.607260 0.458433 0.881177 O\n0.000877 0.378253 0.787777 O\n0.999123 0.378253 0.287777 O\n0.034892 0.364544 0.955720 O\n0.965108 0.364544 0.455720 O\n0.518346 0.354581 0.628477 O\n0.481654 0.354581 0.128477 O\n0.026450 0.114692 0.627595 O\n0.973550 0.114692 0.127595 O\n0.466609 0.149333 0.450039 O\n0.533391 0.149333 0.950039 O\n0.516547 0.147258 0.792694 O\n0.483453 0.147258 0.292694 O\n0.858137 0.066629 0.378017 O\n0.141863 0.066629 0.878017 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 2.6577105793234215,
"density_atomic": 0.06710734366123311,
"volume": 1072.9079124851921,
"volume_molar": 8.97389232153276,
"formula_full": "Na32 Ni8 O32",
"formula_reduced": "Na4NiO4",
"formula_anonymous": "AB4C4",
"energy": -338.42745622,
"energy_per_atom": -4.700381336388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.11545622,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0004825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.546000Z",
"spacegroup": 7
},
{
"id": "mp-558894",
"created_at": "2022-09-04T14:43:08.848196Z",
"structure_string": "Ba8 Ti4 Pt2 O20\n1.0\n2.924735 -6.793410 0.000000\n2.924735 6.793410 0.000000\n0.000000 0.000000 13.318644\nBa Ti Pt O\n8 4 2 20\ndirect\n0.470781 0.529219 0.142092 Ba\n0.234371 0.765629 0.899839 Ba\n0.734371 0.265629 0.600161 Ba\n0.029219 0.970781 0.642092 Ba\n0.970781 0.029219 0.357908 Ba\n0.265629 0.734371 0.399839 Ba\n0.529219 0.470781 0.857908 Ba\n0.765629 0.234371 0.100161 Ba\n0.138777 0.861223 0.155293 Ti\n0.361223 0.638777 0.655293 Ti\n0.861223 0.138777 0.844707 Ti\n0.638777 0.361223 0.344707 Ti\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.536125 0.463875 0.651257 O\n0.729694 0.270306 0.859008 O\n0.382991 0.165862 0.460091 O\n0.882991 0.665862 0.039909 O\n0.622209 0.877791 0.750000 O\n0.122209 0.377791 0.750000 O\n0.270306 0.729694 0.140992 O\n0.036125 0.963875 0.848743 O\n0.377791 0.122209 0.250000 O\n0.834138 0.617009 0.460091 O\n0.770306 0.229694 0.359008 O\n0.463875 0.536125 0.348743 O\n0.877791 0.622209 0.250000 O\n0.117009 0.334138 0.960091 O\n0.617009 0.834138 0.539909 O\n0.229694 0.770306 0.640992 O\n0.665862 0.882991 0.960091 O\n0.165862 0.382991 0.539909 O\n0.963875 0.036125 0.151257 O\n0.334138 0.117009 0.039909 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Pt",
"O"
],
"chemical_system": "Ba-O-Pt-Ti",
"density": 6.27576756903956,
"density_atomic": 0.06424133571417612,
"volume": 529.2542507408859,
"volume_molar": 9.374245869970439,
"formula_full": "Ba8 Ti4 Pt2 O20",
"formula_reduced": "Ba4Ti2PtO10",
"formula_anonymous": "AB2C4D10",
"energy": -260.29800772,
"energy_per_atom": -7.655823756470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.55800772,
"band_gap": 1.9973,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047439,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.486000Z",
"spacegroup": 64
},
{
"id": "mp-1233300",
"created_at": "2022-09-04T14:43:08.851934Z",
"structure_string": "Mg1 Mn6 O4 F8\n1.0\n-5.330793 -0.087099 -0.026116\n0.041133 4.739939 -6.508748\n-0.137529 -4.906418 -3.367821\nMg Mn O F\n1 6 4 8\ndirect\n0.822267 0.622850 0.271939 Mg\n0.535697 0.976775 0.528235 Mn\n0.385368 0.702026 0.027196 Mn\n0.483519 0.321397 0.832835 Mn\n0.839850 0.631950 0.769380 Mn\n0.102024 0.293757 0.408163 Mn\n0.004494 0.009624 0.017048 Mn\n0.813043 0.786270 0.016241 O\n0.746384 0.770022 0.535905 O\n0.655896 0.494952 0.006664 O\n0.345118 0.191369 0.602544 O\n0.787238 0.445436 0.532312 F\n0.830522 0.109956 0.324244 F\n0.751971 0.145394 0.827329 F\n0.219488 0.515811 0.781834 F\n0.302868 0.898246 0.255044 F\n0.166128 0.545785 0.265319 F\n0.239707 0.223328 0.078949 F\n0.273970 0.873381 0.793819 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"O",
"F"
],
"chemical_system": "F-Mg-Mn-O",
"density": 3.7078859929838544,
"density_atomic": 0.0744420679894019,
"volume": 255.23202824920145,
"volume_molar": 8.089701055668355,
"formula_full": "Mg1 Mn6 O4 F8",
"formula_reduced": "MgMn6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -140.66233839,
"energy_per_atom": -7.403280967894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.21033839,
"band_gap": 0.5273999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.9989274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.448000Z",
"spacegroup": 1
},
{
"id": "mp-1101550",
"created_at": "2022-09-04T14:43:08.856873Z",
"structure_string": "Li4 Cr2 P10 O30\n1.0\n13.415023 0.000000 0.000000\n0.000000 5.160426 0.000000\n0.000000 1.775140 8.751327\nLi Cr P O\n4 2 10 30\ndirect\n0.617917 0.943166 0.089674 Li\n0.117917 0.056834 0.910326 Li\n0.382083 0.056834 0.910326 Li\n0.882083 0.943166 0.089674 Li\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.640583 0.997572 0.519280 P\n0.423592 0.341575 0.186056 P\n0.076408 0.341575 0.186056 P\n0.923592 0.658425 0.813944 P\n0.576408 0.658425 0.813944 P\n0.359417 0.002428 0.480720 P\n0.750000 0.455934 0.009643 P\n0.250000 0.544066 0.990357 P\n0.859417 0.997572 0.519280 P\n0.140583 0.002428 0.480720 P\n0.531090 0.805580 0.924903 O\n0.656990 0.444907 0.892710 O\n0.354525 0.136911 0.304154 O\n0.427314 0.153475 0.568227 O\n0.490856 0.486239 0.277803 O\n0.343010 0.555093 0.107290 O\n0.250000 0.805749 0.882243 O\n0.873785 0.290898 0.503139 O\n0.031090 0.194420 0.075097 O\n0.009144 0.486239 0.277803 O\n0.750000 0.194251 0.117757 O\n0.843010 0.444907 0.892710 O\n0.572686 0.846525 0.431773 O\n0.156990 0.555093 0.107290 O\n0.250000 0.052796 0.538039 O\n0.990856 0.513761 0.722197 O\n0.750000 0.713977 0.062002 O\n0.927314 0.846525 0.431773 O\n0.072686 0.153475 0.568227 O\n0.250000 0.286023 0.937998 O\n0.645475 0.863089 0.695846 O\n0.468910 0.194420 0.075097 O\n0.373785 0.709102 0.496861 O\n0.145475 0.136911 0.304154 O\n0.750000 0.947204 0.461961 O\n0.126215 0.709102 0.496861 O\n0.509144 0.513761 0.722197 O\n0.854525 0.863089 0.695846 O\n0.968910 0.805580 0.924903 O\n0.626215 0.290898 0.503139 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.5257022601585355,
"density_atomic": 0.07592887120509927,
"volume": 605.8301574870602,
"volume_molar": 7.931292358782704,
"formula_full": "Li4 Cr2 P10 O30",
"formula_reduced": "Li2Cr(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -350.17750062,
"energy_per_atom": -7.612554361304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.56950062,
"band_gap": 3.3963,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9984192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.071000Z",
"spacegroup": 11
},
{
"id": "mp-1077811",
"created_at": "2022-09-04T14:43:08.862807Z",
"structure_string": "Cu2 Ag2 S2\n1.0\n2.022995 -3.342119 0.000000\n2.022995 3.342119 0.000000\n0.000000 0.000000 8.207623\nCu Ag S\n2 2 2\ndirect\n0.439271 0.560729 0.216863 Cu\n0.560729 0.439271 0.716863 Cu\n0.989554 0.010446 0.472897 Ag\n0.010446 0.989554 0.972897 Ag\n0.791611 0.208389 0.218340 S\n0.208389 0.791611 0.718340 S\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Cu",
"Ag",
"S"
],
"chemical_system": "Ag-Cu-S",
"density": 6.08884614605328,
"density_atomic": 0.05406138107018507,
"volume": 110.98495601158456,
"volume_molar": 11.139450455736172,
"formula_full": "Cu2 Ag2 S2",
"formula_reduced": "CuAgS",
"formula_anonymous": "ABC",
"energy": -23.73368253,
"energy_per_atom": -3.955613755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.72768253,
"band_gap": 0.6381999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027642,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.999000Z",
"spacegroup": 36
},
{
"id": "mp-1223820",
"created_at": "2022-09-04T14:43:11.322995Z",
"structure_string": "Hf2 Al3 Cu1\n1.0\n4.424409 -2.634425 0.000000\n4.424409 2.634425 0.000000\n2.855795 0.000000 4.284861\nHf Al Cu\n2 3 1\ndirect\n0.124291 0.124291 0.124291 Hf\n0.875709 0.875709 0.875709 Hf\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Hf",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Hf",
"density": 8.336557456931985,
"density_atomic": 0.06006803297544851,
"volume": 99.88674013101725,
"volume_molar": 10.025533485442113,
"formula_full": "Hf2 Al3 Cu1",
"formula_reduced": "Hf2Al3Cu",
"formula_anonymous": "AB2C3",
"energy": -37.91535228,
"energy_per_atom": -6.31922538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.91535228,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1223663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.157000Z",
"spacegroup": 166
}
]
}