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_magnetic&page=27",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=25",
"results": [
{
"id": "mp-28147",
"created_at": "2022-09-04T14:45:05.499627Z",
"structure_string": "Er4 Ni13 C4\n1.0\n5.842836 -5.973149 0.000000\n5.842836 5.973149 0.000000\n0.000000 0.000000 3.838185\nEr Ni C\n4 13 4\ndirect\n0.348374 0.348374 0.500000 Er\n0.651626 0.651626 0.500000 Er\n0.187237 0.812763 0.500000 Er\n0.812763 0.187237 0.500000 Er\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.430177 0.784377 0.000000 Ni\n0.569823 0.215623 0.000000 Ni\n0.784377 0.430177 0.000000 Ni\n0.215623 0.569823 0.000000 Ni\n0.709052 0.925588 0.000000 Ni\n0.290948 0.074412 0.000000 Ni\n0.925588 0.709052 0.000000 Ni\n0.074412 0.290948 0.000000 Ni\n0.876627 0.876627 0.500000 Ni\n0.123373 0.123373 0.500000 Ni\n0.000000 0.500000 0.000000 C\n0.500000 0.000000 0.000000 C\n0.557030 0.442970 0.000000 C\n0.442970 0.557030 0.000000 C\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Er",
"Ni",
"C"
],
"chemical_system": "C-Er-Ni",
"density": 9.1739244194843,
"density_atomic": 0.07838561145086045,
"volume": 267.90631100919325,
"volume_molar": 7.682711978046187,
"formula_full": "Er4 Ni13 C4",
"formula_reduced": "Er4Ni13C4",
"formula_anonymous": "A4B4C13",
"energy": -137.81062819,
"energy_per_atom": -6.562410866190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.81062819,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0399246,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.129000Z",
"spacegroup": 65
},
{
"id": "mp-30228",
"created_at": "2022-09-04T14:45:04.513284Z",
"structure_string": "Li8 H2 N2\n1.0\n-2.427820 2.427820 4.969362\n2.427820 -2.427820 4.969362\n2.427820 2.427820 -4.969362\nLi H N\n8 2 2\ndirect\n0.901331 0.800105 0.517593 Li\n0.133738 0.151331 0.601226 Li\n0.550105 0.532512 0.398774 Li\n0.282512 0.383738 0.482407 Li\n0.848669 0.449895 0.982407 Li\n0.616262 0.098669 0.898774 Li\n0.199895 0.717488 0.101226 Li\n0.467488 0.866262 0.017593 Li\n0.000000 0.000000 0.000000 H\n0.750000 0.250000 0.500000 H\n0.500000 0.500000 0.000000 N\n0.250000 0.750000 0.500000 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"H",
"N"
],
"chemical_system": "H-Li-N",
"density": 1.2125857806276341,
"density_atomic": 0.10242067897021925,
"volume": 117.16383957471349,
"volume_molar": 5.87980944917486,
"formula_full": "Li8 H2 N2",
"formula_reduced": "Li4HN",
"formula_anonymous": "ABC4",
"energy": -44.38068941,
"energy_per_atom": -3.698390784166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.30068941,
"band_gap": 2.0727,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.293000Z",
"spacegroup": 88
},
{
"id": "mp-1025318",
"created_at": "2022-09-04T14:45:03.292063Z",
"structure_string": "Co1 Ni2 Se4\n1.0\n1.817379 5.916146 0.000000\n-1.817379 5.916146 0.000000\n0.000000 2.999305 5.386187\nCo Ni Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.735926 0.735926 0.289643 Ni\n0.264074 0.264074 0.710357 Ni\n0.885784 0.885784 0.451075 Se\n0.114216 0.114216 0.548925 Se\n0.632740 0.632740 0.020557 Se\n0.367260 0.367260 0.979443 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Co",
"Ni",
"Se"
],
"chemical_system": "Co-Ni-Se",
"density": 7.056016623717936,
"density_atomic": 0.06043690676104153,
"volume": 115.82326719130334,
"volume_molar": 9.964343118701695,
"formula_full": "Co1 Ni2 Se4",
"formula_reduced": "Co(NiSe2)2",
"formula_anonymous": "AB2C4",
"energy": -36.43309406,
"energy_per_atom": -5.204727722857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.54509406,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0293521,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.460000Z",
"spacegroup": 12
},
{
"id": "mp-1214907",
"created_at": "2022-09-04T14:45:05.326396Z",
"structure_string": "As4 C72 F68\n1.0\n9.015037 0.000000 0.000000\n0.000000 11.328418 0.000000\n0.000000 0.000000 18.525281\nAs C F\n4 72 68\ndirect\n0.000000 0.130995 0.250000 As\n0.000000 0.869005 0.750000 As\n0.500000 0.369005 0.750000 As\n0.500000 0.630995 0.250000 As\n0.029894 0.364184 0.313207 C\n0.970106 0.635816 0.686793 C\n0.470106 0.135816 0.813207 C\n0.970106 0.364184 0.186793 C\n0.529894 0.864184 0.186793 C\n0.029894 0.635816 0.813207 C\n0.529894 0.135816 0.686793 C\n0.470106 0.864184 0.313207 C\n0.028206 0.121858 0.583316 C\n0.971794 0.878142 0.416684 C\n0.471794 0.378142 0.083316 C\n0.971794 0.121858 0.916684 C\n0.528206 0.621858 0.916684 C\n0.028206 0.878142 0.083316 C\n0.528206 0.378142 0.416684 C\n0.471794 0.621858 0.583316 C\n0.511600 0.439374 0.145700 C\n0.488400 0.560626 0.854300 C\n0.988400 0.060626 0.645700 C\n0.488400 0.439374 0.354300 C\n0.011600 0.939374 0.354300 C\n0.511600 0.560626 0.645700 C\n0.011600 0.060626 0.854300 C\n0.988400 0.939374 0.145700 C\n0.212020 0.028841 0.056700 C\n0.787980 0.971159 0.943300 C\n0.287980 0.471159 0.556700 C\n0.787980 0.028841 0.443300 C\n0.712020 0.528841 0.443300 C\n0.212020 0.971159 0.556700 C\n0.712020 0.471159 0.943300 C\n0.287980 0.528841 0.056700 C\n0.000000 0.548996 0.250000 C\n0.000000 0.451004 0.750000 C\n0.500000 0.951004 0.750000 C\n0.500000 0.048996 0.250000 C\n0.170566 0.088438 0.119454 C\n0.829434 0.911562 0.880546 C\n0.329434 0.411562 0.619454 C\n0.829434 0.088438 0.380546 C\n0.670566 0.588438 0.380546 C\n0.170566 0.911562 0.619454 C\n0.670566 0.411562 0.880546 C\n0.329434 0.588438 0.119454 C\n0.359280 0.422849 0.039141 C\n0.640720 0.577151 0.960859 C\n0.140720 0.077151 0.539141 C\n0.640720 0.422849 0.460859 C\n0.859280 0.922849 0.460859 C\n0.359280 0.577151 0.539141 C\n0.859280 0.077151 0.960859 C\n0.140720 0.922849 0.039141 C\n0.059230 0.044754 0.164423 C\n0.940770 0.955246 0.835577 C\n0.440770 0.455246 0.664423 C\n0.940770 0.044754 0.335577 C\n0.559230 0.544754 0.335577 C\n0.059230 0.955246 0.664423 C\n0.559230 0.455246 0.835577 C\n0.440770 0.544754 0.164423 C\n0.000000 0.301600 0.250000 C\n0.000000 0.698400 0.750000 C\n0.500000 0.198400 0.750000 C\n0.500000 0.801600 0.250000 C\n0.029473 0.487349 0.313798 C\n0.970527 0.512651 0.686202 C\n0.470527 0.012651 0.813798 C\n0.970527 0.487349 0.186202 C\n0.529473 0.987349 0.186202 C\n0.029473 0.512651 0.813798 C\n0.529473 0.012651 0.686202 C\n0.470527 0.987349 0.313798 C\n0.238198 0.192167 0.134652 F\n0.761802 0.807833 0.865348 F\n0.261802 0.307833 0.634652 F\n0.761802 0.192167 0.365348 F\n0.738198 0.692167 0.365348 F\n0.238198 0.807833 0.634652 F\n0.738198 0.307833 0.865348 F\n0.261802 0.692167 0.134652 F\n0.000000 0.667092 0.250000 F\n0.000000 0.332908 0.750000 F\n0.500000 0.832908 0.750000 F\n0.500000 0.167092 0.250000 F\n0.541640 0.277606 0.065036 F\n0.458360 0.722394 0.934964 F\n0.958360 0.222394 0.565036 F\n0.458360 0.277606 0.434964 F\n0.041640 0.777606 0.434964 F\n0.541640 0.722394 0.565036 F\n0.041640 0.222394 0.934964 F\n0.958360 0.777606 0.065036 F\n0.178340 0.134910 0.478546 F\n0.821660 0.865090 0.521454 F\n0.321660 0.365090 0.978546 F\n0.821660 0.134910 0.021454 F\n0.678340 0.634910 0.021454 F\n0.178340 0.865090 0.978546 F\n0.678340 0.365090 0.521454 F\n0.321660 0.634910 0.478546 F\n0.057720 0.306929 0.375765 F\n0.942280 0.693071 0.624235 F\n0.442280 0.193071 0.875765 F\n0.942280 0.306929 0.124235 F\n0.557720 0.806929 0.124235 F\n0.057720 0.693071 0.875765 F\n0.557720 0.193071 0.624235 F\n0.442280 0.806929 0.375765 F\n0.192399 0.130364 0.282068 F\n0.807601 0.869636 0.717932 F\n0.307601 0.369636 0.782068 F\n0.807601 0.130364 0.217932 F\n0.692399 0.630364 0.217932 F\n0.192399 0.869636 0.782068 F\n0.692399 0.369636 0.717932 F\n0.307601 0.630364 0.282068 F\n0.381096 0.393676 0.311901 F\n0.618904 0.606324 0.688099 F\n0.118904 0.106324 0.811901 F\n0.618904 0.393676 0.188099 F\n0.881096 0.893676 0.188099 F\n0.381096 0.606324 0.811901 F\n0.881096 0.106324 0.688099 F\n0.118904 0.893676 0.311901 F\n0.443259 0.046154 0.375404 F\n0.556741 0.953846 0.624596 F\n0.056741 0.453846 0.875404 F\n0.556741 0.046154 0.124596 F\n0.943259 0.546154 0.124596 F\n0.443259 0.953846 0.875404 F\n0.943259 0.453846 0.624596 F\n0.056741 0.546154 0.375404 F\n0.315730 0.073832 0.012404 F\n0.684270 0.926168 0.987596 F\n0.184270 0.426168 0.512404 F\n0.684270 0.073832 0.487596 F\n0.815730 0.573832 0.487596 F\n0.315730 0.926168 0.512404 F\n0.815730 0.426168 0.987596 F\n0.184270 0.573832 0.012404 F\n",
"nsites": 144,
"nelements": 3,
"elements": [
"As",
"C",
"F"
],
"chemical_system": "As-C-F",
"density": 2.155943859535933,
"density_atomic": 0.07611336258478767,
"volume": 1891.9148374188428,
"volume_molar": 7.912067678381101,
"formula_full": "As4 C72 F68",
"formula_reduced": "AsC18F17",
"formula_anonymous": "AB17C18",
"energy": -955.99422941,
"energy_per_atom": -6.638848815347222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -924.57822941,
"band_gap": 3.2096,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.571000Z",
"spacegroup": 60
},
{
"id": "mp-1520500",
"created_at": "2022-09-04T14:45:03.391739Z",
"structure_string": "Sr8 Ce4 Hf4 O24\n1.0\n8.483542 0.000000 -0.000000\n-0.000000 8.483542 0.000000\n-0.000000 0.000000 8.483542\nSr Ce Hf O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 0.000000 -0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.750000 0.250000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.250000 0.250000 Hf\n0.250000 0.750000 0.750000 Hf\n0.750000 0.250000 0.750000 Hf\n0.750000 0.750000 0.250000 Hf\n0.214362 0.293124 0.491051 O\n0.214362 0.706876 0.508949 O\n0.785638 0.293124 0.508949 O\n0.785638 0.706876 0.491051 O\n0.293124 0.491051 0.214362 O\n0.706876 0.508949 0.214362 O\n0.293124 0.508949 0.785638 O\n0.706876 0.491051 0.785638 O\n0.491051 0.214362 0.293124 O\n0.508949 0.214362 0.706876 O\n0.508949 0.785638 0.293124 O\n0.491051 0.785638 0.706876 O\n0.285638 0.206876 0.008949 O\n0.285638 0.793124 0.991051 O\n0.714362 0.206876 0.991051 O\n0.714362 0.793124 0.008949 O\n0.206876 0.008949 0.285638 O\n0.793124 0.991051 0.285638 O\n0.206876 0.991051 0.714362 O\n0.793124 0.008949 0.714362 O\n0.008949 0.285638 0.206876 O\n0.991051 0.285638 0.793124 O\n0.991051 0.714362 0.206876 O\n0.008949 0.714362 0.793124 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Ce",
"Hf",
"O"
],
"chemical_system": "Ce-Hf-O-Sr",
"density": 6.416725099466751,
"density_atomic": 0.06551312991498708,
"volume": 610.5646311190732,
"volume_molar": 9.192265379191339,
"formula_full": "Sr8 Ce4 Hf4 O24",
"formula_reduced": "Sr2CeHfO6",
"formula_anonymous": "ABC2D6",
"energy": -342.54977941999994,
"energy_per_atom": -8.5637444855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.06177942,
"band_gap": 2.3311,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.456000Z",
"spacegroup": 201
},
{
"id": "mp-1056920",
"created_at": "2022-09-04T14:45:05.358259Z",
"structure_string": "Cs1 I1\n1.0\n4.665212 0.000000 0.000000\n0.000000 4.665212 0.000000\n0.000000 0.000000 4.665212\nCs I\n1 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 I\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cs",
"I"
],
"chemical_system": "Cs-I",
"density": 4.249038611978414,
"density_atomic": 0.019697714727538895,
"volume": 101.53462102910083,
"volume_molar": 30.572788992525066,
"formula_full": "Cs1 I1",
"formula_reduced": "CsI",
"formula_anonymous": "AB",
"energy": -5.8253591,
"energy_per_atom": -2.91267955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.4463591,
"band_gap": 3.6776,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.255000Z",
"spacegroup": 221
},
{
"id": "mp-536",
"created_at": "2022-09-04T14:45:05.493750Z",
"structure_string": "Th1 Zn4\n1.0\n-2.148517 2.148517 5.150470\n2.148517 -2.148517 5.150470\n2.148517 2.148517 -5.150470\nTh Zn\n1 4\ndirect\n0.000000 0.000000 0.000000 Th\n0.617942 0.617942 0.000000 Zn\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.382058 0.382058 0.000000 Zn\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Th",
"Zn"
],
"chemical_system": "Th-Zn",
"density": 8.619954301901288,
"density_atomic": 0.052575760379992696,
"volume": 95.10085948091607,
"volume_molar": 11.454215243821144,
"formula_full": "Th1 Zn4",
"formula_reduced": "ThZn4",
"formula_anonymous": "AB4",
"energy": -13.88856386,
"energy_per_atom": -2.777712772,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.88856386,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002458,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.402000Z",
"spacegroup": 139
},
{
"id": "mp-1178564",
"created_at": "2022-09-04T14:45:05.496616Z",
"structure_string": "Ag4 Te2 O8\n1.0\n-0.009812 6.509198 5.309254\n3.288013 -0.017981 5.325938\n3.299270 6.527807 -0.030322\nAg Te O\n4 2 8\ndirect\n0.221479 0.228735 0.528985 Ag\n0.528441 0.533780 0.220817 Ag\n0.777826 0.780858 0.470973 Ag\n0.475115 0.472598 0.773579 Ag\n0.127117 0.127049 0.123587 Te\n0.872323 0.878498 0.876393 Te\n0.151820 0.318625 0.256048 O\n0.781059 0.260752 0.309765 O\n0.256993 0.781305 0.150211 O\n0.318327 0.149013 0.776688 O\n0.681531 0.856717 0.223611 O\n0.742163 0.225016 0.850875 O\n0.220646 0.739454 0.685390 O\n0.843682 0.689414 0.747144 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ag",
"Te",
"O"
],
"chemical_system": "Ag-O-Te",
"density": 5.8909583201209275,
"density_atomic": 0.060965512722053215,
"volume": 229.63802607266098,
"volume_molar": 9.87794654898653,
"formula_full": "Ag4 Te2 O8",
"formula_reduced": "Ag2TeO4",
"formula_anonymous": "AB2C4",
"energy": -69.52433961999999,
"energy_per_atom": -4.966024258571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.02833962,
"band_gap": 0.0220999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.787000Z",
"spacegroup": 70
},
{
"id": "mp-1187118",
"created_at": "2022-09-04T14:45:03.428967Z",
"structure_string": "Sn2 Pb6\n1.0\n3.498496 -6.059573 0.000000\n3.498496 6.059573 0.000000\n0.000000 0.000000 5.789706\nSn Pb\n2 6\ndirect\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n0.169304 0.338608 0.250000 Pb\n0.661392 0.830696 0.250000 Pb\n0.169304 0.830696 0.250000 Pb\n0.830696 0.661392 0.750000 Pb\n0.338608 0.169304 0.750000 Pb\n0.830696 0.169304 0.750000 Pb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sn",
"Pb"
],
"chemical_system": "Pb-Sn",
"density": 10.015734390250655,
"density_atomic": 0.032589678558282986,
"volume": 245.47649298513014,
"volume_molar": 18.47867492534508,
"formula_full": "Sn2 Pb6",
"formula_reduced": "SnPb3",
"formula_anonymous": "AB3",
"energy": -29.98857553,
"energy_per_atom": -3.74857194125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.98857553,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007447,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.991000Z",
"spacegroup": 194
},
{
"id": "mp-8840",
"created_at": "2022-09-04T14:45:05.699233Z",
"structure_string": "Na10 In2 O8\n1.0\n5.534370 0.000000 0.000000\n0.000000 7.464685 0.000000\n0.000000 0.000000 7.706079\nNa In O\n10 2 8\ndirect\n0.255336 0.739568 0.694196 Na\n0.744664 0.239568 0.805804 Na\n0.803569 0.000000 0.500000 Na\n0.196431 0.500000 0.000000 Na\n0.255336 0.260432 0.694196 Na\n0.255336 0.739568 0.305804 Na\n0.744664 0.760432 0.805804 Na\n0.744664 0.239568 0.194196 Na\n0.744664 0.760432 0.194196 Na\n0.255336 0.260432 0.305804 Na\n0.221616 0.000000 0.000000 In\n0.778384 0.500000 0.500000 In\n0.018111 0.000000 0.232668 O\n0.018111 0.000000 0.767332 O\n0.422177 0.761680 0.000000 O\n0.422177 0.238320 0.000000 O\n0.577823 0.261680 0.500000 O\n0.577823 0.738320 0.500000 O\n0.981889 0.500000 0.267332 O\n0.981889 0.500000 0.732668 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"In",
"O"
],
"chemical_system": "In-Na-O",
"density": 3.0645392841932515,
"density_atomic": 0.06282273830785498,
"volume": 318.3560688168749,
"volume_molar": 9.585925291077336,
"formula_full": "Na10 In2 O8",
"formula_reduced": "Na5InO4",
"formula_anonymous": "AB4C5",
"energy": -91.92215184999998,
"energy_per_atom": -4.596107592499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.42615185,
"band_gap": 1.7741999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.857000Z",
"spacegroup": 59
},
{
"id": "mp-1212965",
"created_at": "2022-09-04T14:45:03.438633Z",
"structure_string": "Er2 Zr2 F14\n1.0\n0.000000 -5.701291 0.000000\n-5.933728 0.000000 1.352520\n-0.070133 0.000000 -8.270772\nEr Zr F\n2 2 14\ndirect\n0.698157 0.654045 0.683043 Er\n0.198157 0.345955 0.316957 Er\n0.707899 0.811626 0.223928 Zr\n0.207899 0.188374 0.776072 Zr\n0.890218 0.453723 0.477522 F\n0.390218 0.546277 0.522478 F\n0.427883 0.920833 0.765892 F\n0.927883 0.079167 0.234108 F\n0.941946 0.957420 0.760307 F\n0.441946 0.042580 0.239693 F\n0.992510 0.458497 0.786674 F\n0.492510 0.541503 0.213326 F\n0.702474 0.754531 0.973217 F\n0.202474 0.245469 0.026783 F\n0.709885 0.860265 0.475929 F\n0.209885 0.139735 0.524071 F\n0.505389 0.381035 0.780456 F\n0.005389 0.618965 0.219544 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Er",
"Zr",
"F"
],
"chemical_system": "Er-F-Zr",
"density": 4.63760872161828,
"density_atomic": 0.06420768451439976,
"volume": 280.34027602978216,
"volume_molar": 9.379158905270012,
"formula_full": "Er2 Zr2 F14",
"formula_reduced": "ErZrF7",
"formula_anonymous": "ABC7",
"energy": -129.2182793,
"energy_per_atom": -7.178793294444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.7502793,
"band_gap": 5.8927,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003457,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.167000Z",
"spacegroup": 4
},
{
"id": "mp-1094449",
"created_at": "2022-09-04T14:45:05.901164Z",
"structure_string": "Y3 Mg1\n1.0\n-1.811383 2.966112 5.647155\n1.811383 -2.966112 5.647155\n1.811383 2.966112 -5.647155\nY Mg\n3 1\ndirect\n0.847846 0.500000 0.347846 Y\n0.250166 0.256559 0.993608 Y\n0.737049 0.743441 0.993608 Y\n0.331605 0.000000 0.331605 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 3.9818803532952782,
"density_atomic": 0.03295888100122754,
"volume": 121.36334361142363,
"volume_molar": 18.271678458305995,
"formula_full": "Y3 Mg1",
"formula_reduced": "Y3Mg",
"formula_anonymous": "AB3",
"energy": -21.02858823,
"energy_per_atom": -5.2571470575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.02858823,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001176,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.474000Z",
"spacegroup": 44
}
]
}