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=66",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=64",
"results": [
{
"id": "mp-1105933",
"created_at": "2022-09-04T14:48:06.463363Z",
"structure_string": "La4 Cr4 Se12\n1.0\n4.006468 0.000000 0.000000\n0.000000 8.249370 0.000000\n0.000000 0.000000 13.840505\nLa Cr Se\n4 4 12\ndirect\n0.250000 0.095029 0.828865 La\n0.250000 0.595029 0.671135 La\n0.750000 0.904971 0.171135 La\n0.750000 0.404971 0.328865 La\n0.250000 0.339006 0.051977 Cr\n0.250000 0.839006 0.448023 Cr\n0.750000 0.660994 0.948023 Cr\n0.750000 0.160994 0.551977 Cr\n0.250000 0.191501 0.212209 Se\n0.250000 0.691501 0.287791 Se\n0.750000 0.808499 0.787791 Se\n0.750000 0.308499 0.712209 Se\n0.250000 0.340278 0.496425 Se\n0.250000 0.840278 0.003575 Se\n0.750000 0.659722 0.503575 Se\n0.750000 0.159722 0.996425 Se\n0.250000 0.487487 0.893789 Se\n0.250000 0.987487 0.606211 Se\n0.750000 0.512513 0.106211 Se\n0.750000 0.012513 0.393789 Se\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Cr",
"Se"
],
"chemical_system": "Cr-La-Se",
"density": 6.211503881673184,
"density_atomic": 0.04372155481084564,
"volume": 457.44027371686167,
"volume_molar": 13.773848588079346,
"formula_full": "La4 Cr4 Se12",
"formula_reduced": "LaCrSe3",
"formula_anonymous": "ABC3",
"energy": -131.77829978,
"energy_per_atom": -6.588914989,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.11429978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9796215,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.339000Z",
"spacegroup": 62
},
{
"id": "mp-1027159",
"created_at": "2022-09-04T14:48:06.695396Z",
"structure_string": "Mo2 W2 Se4 S4\n1.0\n1.628980 -2.821477 0.000000\n1.628980 2.821477 0.000000\n0.000000 0.000000 36.709406\nMo W Se S\n2 2 4 4\ndirect\n0.333333 0.666667 0.093887 Mo\n0.333333 0.666667 0.469676 Mo\n0.666667 0.333333 0.281780 W\n0.666667 0.333333 0.657570 W\n0.333333 0.666667 0.328265 Se\n0.333333 0.666667 0.704047 Se\n0.333333 0.666667 0.235303 Se\n0.333333 0.666667 0.611067 Se\n0.666667 0.333333 0.051876 S\n0.666667 0.333333 0.427655 S\n0.666667 0.333333 0.135937 S\n0.666667 0.333333 0.511684 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.938966655212676,
"density_atomic": 0.035561627344219034,
"volume": 337.44237528406427,
"volume_molar": 16.934379019578166,
"formula_full": "Mo2 W2 Se4 S4",
"formula_reduced": "MoW(SeS)2",
"formula_anonymous": "ABC2D2",
"energy": -90.40921361,
"energy_per_atom": -7.534101134166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.50921361,
"band_gap": 0.5594999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.737000Z",
"spacegroup": 156
},
{
"id": "mp-1273461",
"created_at": "2022-09-04T14:48:05.508442Z",
"structure_string": "Li16 Si8 Ni4 O28\n1.0\n-1.105205 0.032730 6.686183\n-9.619423 0.018363 0.110106\n0.016490 -9.019137 -0.046155\nLi Si Ni O\n16 8 4 28\ndirect\n0.443240 0.851390 0.490269 Li\n0.441511 0.352585 0.243606 Li\n0.432937 0.853805 0.992928 Li\n0.437545 0.352402 0.740513 Li\n0.566950 0.648779 0.240417 Li\n0.557918 0.149969 0.991210 Li\n0.562507 0.648498 0.743479 Li\n0.569136 0.147194 0.493534 Li\n0.147561 0.787745 0.241339 Li\n0.147842 0.287940 0.997578 Li\n0.142051 0.785847 0.750378 Li\n0.146762 0.284726 0.497035 Li\n0.853213 0.709299 0.496919 Li\n0.854605 0.212119 0.252488 Li\n0.854697 0.712326 0.996045 Li\n0.849416 0.209587 0.743356 Li\n0.715837 0.926647 0.253794 Si\n0.711925 0.424371 0.006299 Si\n0.705395 0.924624 0.755935 Si\n0.709161 0.427973 0.507058 Si\n0.286522 0.577861 0.502866 Si\n0.293374 0.076288 0.256264 Si\n0.289459 0.574092 0.003383 Si\n0.282887 0.074439 0.753770 Si\n0.006632 0.488340 0.749716 Ni\n0.009705 0.985119 0.499876 Ni\n0.006790 0.491392 0.249873 Ni\n0.991735 0.012112 0.999961 Ni\n0.499516 0.504261 0.408953 O\n0.503017 0.003264 0.158875 O\n0.500841 0.498802 0.908625 O\n0.493610 0.999026 0.658784 O\n0.231949 0.948242 0.356548 O\n0.229645 0.447855 0.107686 O\n0.218875 0.950716 0.860486 O\n0.226512 0.450254 0.605091 O\n0.775143 0.552872 0.612714 O\n0.780937 0.051055 0.361110 O\n0.778178 0.550775 0.109634 O\n0.767058 0.053349 0.857212 O\n0.891716 0.872961 0.131426 O\n0.887804 0.365461 0.886172 O\n0.882645 0.867483 0.636517 O\n0.886349 0.370920 0.387470 O\n0.108122 0.632527 0.380523 O\n0.113914 0.134836 0.136779 O\n0.109696 0.627372 0.881831 O\n0.104507 0.128698 0.631188 O\n0.661616 0.796650 0.349844 O\n0.658887 0.294729 0.104258 O\n0.651560 0.796820 0.855063 O\n0.654094 0.298353 0.603032 O\n0.338504 0.708455 0.601448 O\n0.347191 0.205994 0.355145 O\n0.344278 0.704134 0.100459 O\n0.336519 0.206667 0.849237 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 2.9211283939440773,
"density_atomic": 0.0967230330872732,
"volume": 578.9727452970917,
"volume_molar": 6.226170300683418,
"formula_full": "Li16 Si8 Ni4 O28",
"formula_reduced": "Li4Si2NiO7",
"formula_anonymous": "AB2C4D7",
"energy": -381.92797789,
"energy_per_atom": -6.820142462321429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.52797789,
"band_gap": 3.6686,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.00022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.406000Z",
"spacegroup": 1
},
{
"id": "mp-1066989",
"created_at": "2022-09-04T14:48:05.537059Z",
"structure_string": "H2\n1.0\n1.312194 -2.252960 0.000000\n1.312194 2.252960 0.000000\n0.000000 0.000000 2.608958\nH\n2\ndirect\n0.582655 0.417345 0.000000 H\n0.417345 0.582655 0.000000 H\n",
"nsites": 2,
"nelements": 1,
"elements": [
"H"
],
"chemical_system": "H",
"density": 0.2170027119837974,
"density_atomic": 0.12965264572492172,
"volume": 15.425832529814404,
"volume_molar": 4.644826741736463,
"formula_full": "H2",
"formula_reduced": "H",
"formula_anonymous": "A",
"energy": -6.68052013,
"energy_per_atom": -3.340260065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.68052013,
"band_gap": 6.2332,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.242000Z",
"spacegroup": 65
},
{
"id": "mp-979924",
"created_at": "2022-09-04T14:48:05.945023Z",
"structure_string": "Dy3 Y1\n1.0\n-2.512821 2.512821 5.041203\n2.512821 -2.512821 5.041203\n2.512821 2.512821 -5.041203\nDy Y\n3 1\ndirect\n0.750000 0.250000 0.500000 Dy\n0.250000 0.750000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n0.000000 0.000000 0.000000 Y\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Dy",
"Y"
],
"chemical_system": "Dy-Y",
"density": 7.51727077935001,
"density_atomic": 0.03141540827868075,
"volume": 127.32605492555372,
"volume_molar": 19.1693856294294,
"formula_full": "Dy3 Y1",
"formula_reduced": "Dy3Y",
"formula_anonymous": "AB3",
"energy": -20.18586957,
"energy_per_atom": -5.0464673925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.18586957,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.833000Z",
"spacegroup": 139
},
{
"id": "mp-704669",
"created_at": "2022-09-04T14:48:05.991459Z",
"structure_string": "Ba2 Yb4 Mo8 O32\n1.0\n6.399683 2.640373 0.000000\n-6.399683 2.640373 0.000000\n0.000000 0.569242 19.826984\nBa Yb Mo O\n2 4 8 32\ndirect\n0.967015 0.032985 0.750000 Ba\n0.032985 0.967015 0.250000 Ba\n0.152060 0.855849 0.030441 Yb\n0.847940 0.144151 0.969559 Yb\n0.855849 0.152060 0.530441 Yb\n0.144151 0.847940 0.469559 Yb\n0.256656 0.739223 0.854241 Mo\n0.739223 0.256656 0.354241 Mo\n0.428787 0.546107 0.089357 Mo\n0.546107 0.428787 0.589357 Mo\n0.571213 0.453893 0.910643 Mo\n0.743344 0.260777 0.145759 Mo\n0.260777 0.743344 0.645759 Mo\n0.453893 0.571213 0.410643 Mo\n0.775776 0.678452 0.398184 O\n0.389602 0.088039 0.366499 O\n0.169781 0.507998 0.046088 O\n0.507998 0.169781 0.546088 O\n0.541617 0.709406 0.169159 O\n0.097431 0.488049 0.710310 O\n0.269124 0.998432 0.672676 O\n0.264926 0.231721 0.964828 O\n0.911961 0.610398 0.133501 O\n0.902569 0.511951 0.289690 O\n0.458383 0.290594 0.830841 O\n0.511951 0.902569 0.789690 O\n0.709406 0.541617 0.669159 O\n0.290594 0.458383 0.330841 O\n0.488049 0.097431 0.210310 O\n0.001568 0.730876 0.827324 O\n0.224224 0.321548 0.601816 O\n0.231721 0.264926 0.464828 O\n0.998432 0.269124 0.172676 O\n0.830219 0.492002 0.953912 O\n0.768279 0.735074 0.535172 O\n0.321548 0.224224 0.101816 O\n0.088039 0.389602 0.866499 O\n0.492002 0.830219 0.453912 O\n0.407699 0.931052 0.931978 O\n0.735074 0.768279 0.035172 O\n0.068948 0.592301 0.568022 O\n0.610398 0.911961 0.633501 O\n0.592301 0.068948 0.068022 O\n0.678452 0.775776 0.898184 O\n0.931052 0.407699 0.431978 O\n0.730876 0.001568 0.327324 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Ba",
"Yb",
"Mo",
"O"
],
"chemical_system": "Ba-Mo-O-Yb",
"density": 5.566847429809503,
"density_atomic": 0.06865108959232909,
"volume": 670.0549149789449,
"volume_molar": 8.772097858550085,
"formula_full": "Ba2 Yb4 Mo8 O32",
"formula_reduced": "BaYb2(MoO4)4",
"formula_anonymous": "AB2C4D16",
"energy": -364.35724665,
"energy_per_atom": -7.920809709782608,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.75724665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999748,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.829000Z",
"spacegroup": 15
},
{
"id": "mp-25837",
"created_at": "2022-09-04T14:48:05.993428Z",
"structure_string": "Li12 Cr8 P12 O48\n1.0\n8.702882 0.000000 0.000000\n0.000000 8.428616 0.000000\n0.000000 0.471549 12.203384\nLi Cr P O\n12 8 12 48\ndirect\n0.809071 0.713460 0.948307 Li\n0.190929 0.286540 0.051693 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.895201 0.000000 0.250000 Li\n0.599019 0.500000 0.250000 Li\n0.104799 0.000000 0.750000 Li\n0.190929 0.713460 0.448307 Li\n0.500000 0.500000 0.500000 Li\n0.400981 0.500000 0.750000 Li\n0.809071 0.286540 0.551693 Li\n0.000000 0.000000 0.500000 Li\n0.999232 0.718549 0.141938 Cr\n0.999232 0.281451 0.358062 Cr\n0.497443 0.217632 0.143774 Cr\n0.497443 0.782368 0.356226 Cr\n0.502557 0.217632 0.643774 Cr\n0.502557 0.782368 0.856226 Cr\n0.000768 0.718549 0.641938 Cr\n0.000768 0.281451 0.858062 Cr\n0.360228 0.154066 0.893035 P\n0.797585 0.000000 0.750000 P\n0.853110 0.649977 0.397301 P\n0.146890 0.350023 0.602699 P\n0.639772 0.845934 0.106965 P\n0.639772 0.154066 0.393035 P\n0.853110 0.350023 0.102699 P\n0.287452 0.500000 0.250000 P\n0.712548 0.500000 0.750000 P\n0.146890 0.649977 0.897301 P\n0.360228 0.845934 0.606965 P\n0.202415 0.000000 0.250000 P\n0.411814 0.252582 0.992071 O\n0.190469 0.378083 0.313866 O\n0.675929 0.345703 0.087084 O\n0.190469 0.621917 0.186134 O\n0.397038 0.429451 0.161812 O\n0.091123 0.067903 0.337819 O\n0.581548 0.014833 0.108932 O\n0.295537 0.128514 0.187518 O\n0.704463 0.871486 0.812482 O\n0.418452 0.985167 0.891068 O\n0.908877 0.932097 0.662181 O\n0.602962 0.570549 0.838188 O\n0.809531 0.378083 0.813866 O\n0.324071 0.654297 0.912916 O\n0.809531 0.621917 0.686134 O\n0.057198 0.747411 0.983306 O\n0.908877 0.067903 0.837819 O\n0.942802 0.252589 0.016694 O\n0.942802 0.747411 0.483306 O\n0.408359 0.746997 0.710497 O\n0.108434 0.471496 0.906916 O\n0.095680 0.731211 0.787885 O\n0.602962 0.429451 0.661812 O\n0.581548 0.985167 0.391068 O\n0.408359 0.253003 0.789503 O\n0.180285 0.858469 0.593847 O\n0.704463 0.128514 0.687518 O\n0.904320 0.731211 0.287885 O\n0.891566 0.471496 0.406916 O\n0.411814 0.747418 0.507929 O\n0.675929 0.654297 0.412916 O\n0.180285 0.141531 0.906153 O\n0.819715 0.858469 0.093847 O\n0.324071 0.345703 0.587084 O\n0.588186 0.252582 0.492071 O\n0.108434 0.528504 0.593084 O\n0.095680 0.268789 0.712115 O\n0.295537 0.871486 0.312482 O\n0.819715 0.141531 0.406153 O\n0.591641 0.746997 0.210497 O\n0.091123 0.932097 0.162181 O\n0.397038 0.570549 0.338188 O\n0.904320 0.268789 0.212115 O\n0.891566 0.528504 0.093084 O\n0.591641 0.253003 0.289503 O\n0.057198 0.252589 0.516694 O\n0.588186 0.747418 0.007929 O\n0.418452 0.014833 0.608932 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.0402301043889426,
"density_atomic": 0.08936970952936374,
"volume": 895.1578831496014,
"volume_molar": 6.738458468438164,
"formula_full": "Li12 Cr8 P12 O48",
"formula_reduced": "Li3Cr2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -613.1304187999999,
"energy_per_atom": -7.664130234999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.1624188,
"band_gap": 2.9463000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9983113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.545000Z",
"spacegroup": 13
},
{
"id": "mp-556164",
"created_at": "2022-09-04T14:48:06.018752Z",
"structure_string": "Si2 Ag8 O8\n1.0\n7.461899 0.000000 0.000000\n0.000000 7.461899 0.000000\n0.000000 0.000000 4.967752\nSi Ag O\n2 8 8\ndirect\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.318912 0.886774 0.953797 Ag\n0.818912 0.386774 0.546203 Ag\n0.181088 0.613226 0.546203 Ag\n0.386774 0.181088 0.453797 Ag\n0.613226 0.818912 0.453797 Ag\n0.113226 0.318912 0.046203 Ag\n0.681088 0.113226 0.953797 Ag\n0.886774 0.681088 0.046203 Ag\n0.561467 0.327711 0.189295 O\n0.172289 0.061467 0.689295 O\n0.672289 0.561467 0.810705 O\n0.938533 0.172289 0.310705 O\n0.827711 0.938533 0.689295 O\n0.438533 0.672289 0.189295 O\n0.327711 0.438533 0.810705 O\n0.061467 0.827711 0.310705 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Si",
"Ag",
"O"
],
"chemical_system": "Ag-O-Si",
"density": 6.286132219966964,
"density_atomic": 0.06507495335249797,
"volume": 276.6041168327484,
"volume_molar": 9.254160702012756,
"formula_full": "Si2 Ag8 O8",
"formula_reduced": "Si(AgO)4",
"formula_anonymous": "AB4C4",
"energy": -96.24969912,
"energy_per_atom": -5.347205506666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.75369912,
"band_gap": 0.6733000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.446000Z",
"spacegroup": 86
},
{
"id": "mp-1196965",
"created_at": "2022-09-04T14:48:06.059637Z",
"structure_string": "Dy12 Re5 C15\n1.0\n5.368323 -9.298207 0.000000\n5.368323 9.298207 0.000000\n0.000000 0.000000 5.104195\nDy Re C\n12 5 15\ndirect\n0.729902 0.185687 0.000000 Dy\n0.814313 0.544215 0.000000 Dy\n0.455785 0.270098 0.000000 Dy\n0.185687 0.729902 0.000000 Dy\n0.544215 0.814313 0.000000 Dy\n0.270098 0.455785 0.000000 Dy\n0.573731 0.573731 0.500000 Dy\n0.426269 0.000000 0.500000 Dy\n0.000000 0.426269 0.500000 Dy\n0.205324 0.205324 0.500000 Dy\n0.794676 0.000000 0.500000 Dy\n0.000000 0.794676 0.500000 Dy\n0.848259 0.848259 0.000000 Re\n0.151741 0.000000 0.000000 Re\n0.000000 0.151741 0.000000 Re\n0.666667 0.333333 0.500000 Re\n0.333333 0.666667 0.500000 Re\n0.721771 0.189451 0.500000 C\n0.810549 0.532320 0.500000 C\n0.467680 0.278229 0.500000 C\n0.189451 0.721771 0.500000 C\n0.532320 0.810549 0.500000 C\n0.278229 0.467680 0.500000 C\n0.666970 0.666970 0.000000 C\n0.333030 0.000000 0.000000 C\n0.000000 0.333030 0.000000 C\n0.540699 0.540699 0.000000 C\n0.459301 0.000000 0.000000 C\n0.000000 0.459301 0.000000 C\n0.215689 0.215689 0.000000 C\n0.784311 0.000000 0.000000 C\n0.000000 0.784311 0.000000 C\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Dy",
"Re",
"C"
],
"chemical_system": "C-Dy-Re",
"density": 9.975738620186213,
"density_atomic": 0.06279931058462909,
"volume": 509.55973404957086,
"volume_molar": 9.589501387733376,
"formula_full": "Dy12 Re5 C15",
"formula_reduced": "Dy12(ReC3)5",
"formula_anonymous": "A5B12C15",
"energy": -267.54719751,
"energy_per_atom": -8.3608499221875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.54719751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030565,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.856000Z",
"spacegroup": 189
},
{
"id": "mp-774635",
"created_at": "2022-09-04T14:48:05.572114Z",
"structure_string": "V3 Co1 P4 O16\n1.0\n5.891836 0.000000 0.000000\n0.000000 4.893577 0.000000\n0.000000 0.087167 10.022005\nV Co P O\n3 1 4 16\ndirect\n0.000000 0.479695 0.770467 V\n0.500000 0.544109 0.222970 V\n0.500000 0.976846 0.731120 V\n0.000000 0.036798 0.276498 Co\n0.500000 0.107256 0.400639 P\n0.500000 0.409269 0.906014 P\n0.000000 0.560421 0.094825 P\n0.000000 0.914350 0.595815 P\n0.500000 0.147746 0.550953 O\n0.300739 0.265431 0.328331 O\n0.699261 0.265431 0.328331 O\n0.000000 0.220026 0.623434 O\n0.000000 0.255451 0.110874 O\n0.296621 0.263132 0.832430 O\n0.703379 0.263132 0.832430 O\n0.500000 0.337694 0.056122 O\n0.000000 0.651887 0.949265 O\n0.790881 0.702287 0.170248 O\n0.209119 0.702287 0.170248 O\n0.500000 0.716488 0.882895 O\n0.500000 0.799552 0.370756 O\n0.796415 0.766637 0.672794 O\n0.203585 0.766637 0.672794 O\n0.000000 0.847437 0.449743 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"V",
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P-V",
"density": 3.39998688577278,
"density_atomic": 0.0830576330652216,
"volume": 288.95598290350785,
"volume_molar": 7.2505566770378245,
"formula_full": "V3 Co1 P4 O16",
"formula_reduced": "V3Co(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -196.10967268,
"energy_per_atom": -8.171236361666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.37967268,
"band_gap": 0.7652999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.488000Z",
"spacegroup": 6
},
{
"id": "mp-1180803",
"created_at": "2022-09-04T14:48:05.780553Z",
"structure_string": "Li18 C18 O36\n1.0\n7.795628 -13.502424 0.000000\n7.795628 13.502424 0.000000\n0.000000 0.000000 5.574097\nLi C O\n18 18 36\ndirect\n0.196666 0.535573 0.270990 Li\n0.338908 0.803334 0.270990 Li\n0.464427 0.661092 0.270990 Li\n0.803334 0.464427 0.770990 Li\n0.661092 0.196666 0.770990 Li\n0.535573 0.338908 0.770990 Li\n0.021785 0.296591 0.553397 Li\n0.274805 0.978215 0.553397 Li\n0.703409 0.725195 0.553397 Li\n0.978215 0.703409 0.053397 Li\n0.725195 0.021785 0.053397 Li\n0.296591 0.274805 0.053397 Li\n0.859822 0.665185 0.522439 Li\n0.805363 0.140178 0.522439 Li\n0.334815 0.194637 0.522439 Li\n0.140178 0.334815 0.022439 Li\n0.194637 0.859822 0.022439 Li\n0.665185 0.805363 0.022439 Li\n0.146185 0.493289 0.750742 C\n0.347104 0.853815 0.750742 C\n0.506711 0.652896 0.750742 C\n0.853815 0.506711 0.250742 C\n0.652896 0.146185 0.250742 C\n0.493289 0.347104 0.250742 C\n0.867790 0.338355 0.713641 C\n0.470565 0.132210 0.713641 C\n0.661645 0.529435 0.713641 C\n0.132210 0.661645 0.213641 C\n0.529435 0.867790 0.213641 C\n0.338355 0.470565 0.213641 C\n0.977148 0.201730 0.040971 C\n0.224582 0.022852 0.040971 C\n0.798270 0.775418 0.040971 C\n0.022852 0.798270 0.540971 C\n0.775418 0.977148 0.540971 C\n0.201730 0.224582 0.540971 C\n0.123971 0.448413 0.553807 O\n0.324442 0.876029 0.553807 O\n0.551587 0.675558 0.553807 O\n0.876029 0.551587 0.053807 O\n0.675558 0.123971 0.053807 O\n0.448413 0.324442 0.053807 O\n0.859193 0.537455 0.461064 O\n0.678262 0.140807 0.461064 O\n0.462545 0.321738 0.461064 O\n0.140807 0.462545 0.961064 O\n0.321738 0.859193 0.961064 O\n0.537455 0.678262 0.961064 O\n0.787536 0.330534 0.779361 O\n0.542999 0.212464 0.779361 O\n0.669466 0.457001 0.779361 O\n0.212464 0.669466 0.279361 O\n0.457001 0.787536 0.279361 O\n0.330534 0.542999 0.279361 O\n0.888625 0.277301 0.624576 O\n0.388676 0.111375 0.624576 O\n0.722699 0.611324 0.624576 O\n0.111375 0.722699 0.124576 O\n0.611324 0.888625 0.124576 O\n0.277301 0.388676 0.124576 O\n0.798760 0.022158 0.344363 O\n0.223397 0.201240 0.344363 O\n0.977842 0.776603 0.344363 O\n0.201240 0.977842 0.844363 O\n0.776603 0.798760 0.844363 O\n0.022158 0.223397 0.844363 O\n0.009085 0.239130 0.243517 O\n0.230045 0.990915 0.243517 O\n0.760870 0.769955 0.243517 O\n0.990915 0.760870 0.743517 O\n0.769955 0.009085 0.743517 O\n0.239130 0.230045 0.743517 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Li",
"C",
"O"
],
"chemical_system": "C-Li-O",
"density": 1.2977848107917123,
"density_atomic": 0.06135714318390209,
"volume": 1173.457502481801,
"volume_molar": 9.814897577532577,
"formula_full": "Li18 C18 O36",
"formula_reduced": "LiCO2",
"formula_anonymous": "ABC2",
"energy": -488.17690156,
"energy_per_atom": -6.780234743888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -463.44490156,
"band_gap": 0.3933999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.072696,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.565000Z",
"spacegroup": 173
},
{
"id": "mp-1102885",
"created_at": "2022-09-04T14:48:05.795139Z",
"structure_string": "K2 U1 Br4 O4\n1.0\n6.849435 -0.295912 -1.381555\n-3.492850 6.465437 0.008517\n-0.232846 0.553791 8.199523\nK U Br O\n2 1 4 4\ndirect\n0.602987 0.286662 0.833526 K\n0.397013 0.713338 0.166474 K\n0.000000 0.000000 0.000000 U\n0.851932 0.614406 0.162699 Br\n0.148068 0.385594 0.837301 Br\n0.822313 0.776179 0.687678 Br\n0.177687 0.223821 0.312322 Br\n0.731382 0.989512 0.992724 O\n0.268618 0.010488 0.007276 O\n0.436311 0.924427 0.536423 O\n0.563689 0.075573 0.463577 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"K",
"U",
"Br",
"O"
],
"chemical_system": "Br-K-O-U",
"density": 3.271720805375408,
"density_atomic": 0.030968602978790564,
"volume": 355.1984572095021,
"volume_molar": 19.445955518640535,
"formula_full": "K2 U1 Br4 O4",
"formula_reduced": "K2U(BrO)4",
"formula_anonymous": "AB2C4D4",
"energy": -58.76621415,
"energy_per_atom": -5.342383104545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.12221415,
"band_gap": 1.2993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999174,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.172000Z",
"spacegroup": 2
}
]
}