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=22",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=20",
"results": [
{
"id": "mp-1207415",
"created_at": "2022-09-04T14:46:55.177201Z",
"structure_string": "Zr6 Be15 Co8\n1.0\n0.000000 5.501994 5.501994\n5.501994 0.000000 5.501994\n5.501994 5.501994 0.000000\nZr Be Co\n6 15 8\ndirect\n0.711999 0.288001 0.288001 Zr\n0.288001 0.711999 0.711999 Zr\n0.288001 0.711999 0.288001 Zr\n0.711999 0.288001 0.711999 Zr\n0.288001 0.288001 0.711999 Zr\n0.711999 0.711999 0.288001 Zr\n0.321254 0.321254 0.321254 Be\n0.678746 0.678746 0.678746 Be\n0.321254 0.321254 0.036239 Be\n0.321254 0.036239 0.321254 Be\n0.678746 0.678746 0.963761 Be\n0.678746 0.963761 0.678746 Be\n0.036239 0.321254 0.321254 Be\n0.963761 0.678746 0.678746 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Be\n0.000000 0.500000 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.000000 0.000000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Be\n0.124897 0.124897 0.124896 Co\n0.875104 0.875104 0.875103 Co\n0.124897 0.124897 0.625310 Co\n0.124897 0.625311 0.124896 Co\n0.875104 0.875104 0.374689 Co\n0.875104 0.374689 0.875104 Co\n0.625311 0.124897 0.124896 Co\n0.374689 0.875104 0.875103 Co\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Zr",
"Be",
"Co"
],
"chemical_system": "Be-Co-Zr",
"density": 5.752566815959218,
"density_atomic": 0.08705779534805327,
"volume": 333.11204222504443,
"volume_molar": 6.917405541828557,
"formula_full": "Zr6 Be15 Co8",
"formula_reduced": "Zr6Be15Co8",
"formula_anonymous": "A6B8C15",
"energy": -173.27316168,
"energy_per_atom": -5.974936609655172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.27316168,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.676000Z",
"spacegroup": 225
},
{
"id": "mp-1028122",
"created_at": "2022-09-04T14:46:54.749119Z",
"structure_string": "Ca1 Mg14 Cd1\n1.0\n6.452586 0.000000 0.000000\n-3.226293 5.588102 0.000000\n0.000000 -0.000000 10.498602\nCa Mg Cd\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ca\n0.175350 0.837674 0.125000 Mg\n0.163484 0.831741 0.625000 Mg\n0.662326 0.324650 0.125000 Mg\n0.668259 0.336516 0.625000 Mg\n0.662326 0.837674 0.125000 Mg\n0.668259 0.831741 0.625000 Mg\n0.334617 0.165383 0.382687 Mg\n0.334617 0.165383 0.867313 Mg\n0.334617 0.669235 0.382687 Mg\n0.334617 0.669235 0.867313 Mg\n0.830765 0.165383 0.382687 Mg\n0.830765 0.165383 0.867313 Mg\n0.833333 0.666667 0.370773 Mg\n0.833333 0.666667 0.879227 Mg\n0.166667 0.333333 0.625000 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Cd"
],
"chemical_system": "Ca-Cd-Mg",
"density": 2.1614941496682687,
"density_atomic": 0.04226592561708148,
"volume": 378.555533006799,
"volume_molar": 14.24821690777356,
"formula_full": "Ca1 Mg14 Cd1",
"formula_reduced": "CaMg14Cd",
"formula_anonymous": "ABC14",
"energy": -25.45004131,
"energy_per_atom": -1.590627581875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.45004131,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.550000Z",
"spacegroup": 187
},
{
"id": "mp-936",
"created_at": "2022-09-04T14:46:55.186812Z",
"structure_string": "Hg4 Pt1\n1.0\n-3.193207 3.193207 3.193207\n3.193207 -3.193207 3.193207\n3.193207 3.193207 -3.193207\nHg Pt\n4 1\ndirect\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.500000 Hg\n0.500000 0.000000 0.000000 Hg\n0.000000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Hg",
"Pt"
],
"chemical_system": "Hg-Pt",
"density": 12.717343750372809,
"density_atomic": 0.038390944346007254,
"volume": 130.23904686835377,
"volume_molar": 15.686357453789272,
"formula_full": "Hg4 Pt1",
"formula_reduced": "Hg4Pt",
"formula_anonymous": "AB4",
"energy": -7.7566809,
"energy_per_atom": -1.55133618,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.7566809,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002601,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.858000Z",
"spacegroup": 229
},
{
"id": "mp-866020",
"created_at": "2022-09-04T14:46:55.188389Z",
"structure_string": "Yb1 Sm1 Hg2\n1.0\n0.000000 3.766563 3.766563\n3.766563 0.000000 3.766563\n3.766563 3.766563 0.000000\nYb Sm Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Sm",
"Hg"
],
"chemical_system": "Hg-Sm-Yb",
"density": 11.258220140726168,
"density_atomic": 0.03742779895550511,
"volume": 106.87243470435644,
"volume_molar": 16.090021128838586,
"formula_full": "Yb1 Sm1 Hg2",
"formula_reduced": "YbSmHg2",
"formula_anonymous": "ABC2",
"energy": -9.16485994,
"energy_per_atom": -2.291214985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.16485994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0114675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.462000Z",
"spacegroup": 225
},
{
"id": "mp-23066",
"created_at": "2022-09-04T14:46:55.195154Z",
"structure_string": "Pb5 S2 I6\n1.0\n2.258554 7.533325 0.000000\n-2.258554 7.533325 0.000000\n0.000000 2.213529 14.846183\nPb S I\n5 2 6\ndirect\n0.223914 0.223914 0.242342 Pb\n0.131462 0.131462 0.528436 Pb\n0.868538 0.868538 0.471564 Pb\n0.776086 0.776086 0.757658 Pb\n0.000000 0.000000 0.000000 Pb\n0.284748 0.284748 0.405793 S\n0.715252 0.715252 0.594207 S\n0.629937 0.629937 0.066049 I\n0.418191 0.418191 0.642924 I\n0.878468 0.878468 0.202379 I\n0.370063 0.370063 0.933951 I\n0.581809 0.581809 0.357076 I\n0.121532 0.121532 0.797621 I\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Pb",
"S",
"I"
],
"chemical_system": "I-Pb-S",
"density": 6.118759822077646,
"density_atomic": 0.025732463443846654,
"volume": 505.19842487558884,
"volume_molar": 23.40289251023909,
"formula_full": "Pb5 S2 I6",
"formula_reduced": "Pb5(SI3)2",
"formula_anonymous": "A2B5C6",
"energy": -47.08120103,
"energy_per_atom": -3.6216308484615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.80120103,
"band_gap": 1.8469,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0035018,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.013000Z",
"spacegroup": 12
},
{
"id": "mp-1196367",
"created_at": "2022-09-04T14:46:55.210064Z",
"structure_string": "U4 As8 H48 C48 O32\n1.0\n18.800825 0.000000 0.000000\n0.000000 7.121797 0.000000\n-3.367992 0.000000 12.735412\nU As H C O\n4 8 48 48 32\ndirect\n0.743663 0.277445 0.823515 U\n0.256337 0.777445 0.676485 U\n0.256337 0.722555 0.176485 U\n0.743663 0.222555 0.323515 U\n0.717107 0.974985 0.053904 As\n0.282893 0.474985 0.446096 As\n0.282893 0.025015 0.946096 As\n0.717107 0.525015 0.553904 As\n0.785182 0.718352 0.255249 As\n0.214818 0.218352 0.244751 As\n0.214818 0.281648 0.744751 As\n0.785182 0.781648 0.755249 As\n0.763937 0.551575 0.020745 H\n0.236063 0.051575 0.479255 H\n0.236063 0.448425 0.979255 H\n0.763937 0.948425 0.520745 H\n0.750527 0.347126 0.060832 H\n0.249473 0.847126 0.439168 H\n0.249473 0.652874 0.939168 H\n0.750527 0.152874 0.560832 H\n0.630884 0.843518 0.844479 H\n0.369116 0.343518 0.655521 H\n0.369116 0.156482 0.155521 H\n0.630884 0.656482 0.344479 H\n0.503425 0.709369 0.779292 H\n0.496575 0.209369 0.720708 H\n0.496575 0.290631 0.220708 H\n0.503425 0.790631 0.279292 H\n0.426012 0.657371 0.902446 H\n0.573988 0.157371 0.597554 H\n0.573988 0.342629 0.097554 H\n0.426012 0.842629 0.402446 H\n0.473209 0.733635 0.091734 H\n0.526791 0.233635 0.408266 H\n0.526791 0.266365 0.908266 H\n0.473209 0.766365 0.591734 H\n0.599429 0.871577 0.157768 H\n0.400571 0.371577 0.342232 H\n0.400571 0.128423 0.842232 H\n0.599429 0.628423 0.657768 H\n0.907659 0.534446 0.183519 H\n0.092341 0.034446 0.316481 H\n0.092341 0.465554 0.816481 H\n0.907659 0.965554 0.683519 H\n0.042676 0.511228 0.261638 H\n0.957324 0.011228 0.238362 H\n0.957324 0.488772 0.738362 H\n0.042676 0.988772 0.761638 H\n0.098447 0.648165 0.437922 H\n0.901553 0.148165 0.062078 H\n0.901553 0.351835 0.562078 H\n0.098447 0.851835 0.937922 H\n0.020103 0.805575 0.536872 H\n0.979897 0.305575 0.963128 H\n0.979897 0.194425 0.463128 H\n0.020103 0.694425 0.036872 H\n0.884308 0.838345 0.457143 H\n0.115692 0.338345 0.042857 H\n0.115692 0.161655 0.542857 H\n0.884308 0.661655 0.957143 H\n0.620952 0.862924 0.004078 C\n0.379048 0.362924 0.495922 C\n0.379048 0.137076 0.995922 C\n0.620952 0.637076 0.504078 C\n0.889712 0.692192 0.315499 C\n0.110288 0.192192 0.184501 C\n0.110288 0.307808 0.684501 C\n0.889712 0.807808 0.815499 C\n0.595878 0.818863 0.897557 C\n0.404122 0.318863 0.602443 C\n0.404122 0.181137 0.102443 C\n0.595878 0.681137 0.397557 C\n0.525134 0.743597 0.862001 C\n0.474866 0.243597 0.637999 C\n0.474866 0.256403 0.137999 C\n0.525134 0.756403 0.362001 C\n0.481508 0.713762 0.931730 C\n0.518492 0.213762 0.568270 C\n0.518492 0.286238 0.068270 C\n0.481508 0.786238 0.431730 C\n0.507965 0.757147 0.038205 C\n0.492035 0.257147 0.461795 C\n0.492035 0.242853 0.961795 C\n0.507965 0.742853 0.538205 C\n0.578304 0.833176 0.075427 C\n0.421696 0.333176 0.424573 C\n0.421696 0.166824 0.924573 C\n0.578304 0.666824 0.575427 C\n0.932592 0.596989 0.259850 C\n0.067408 0.096989 0.240150 C\n0.067408 0.403011 0.740150 C\n0.932592 0.903011 0.759850 C\n0.008223 0.582752 0.304323 C\n0.991777 0.082752 0.195677 C\n0.991777 0.417248 0.695677 C\n0.008223 0.917248 0.804323 C\n0.039370 0.659975 0.403251 C\n0.960630 0.159975 0.096749 C\n0.960630 0.340025 0.596749 C\n0.039370 0.840025 0.903251 C\n0.995303 0.750072 0.458854 C\n0.004697 0.250072 0.041146 C\n0.004697 0.249928 0.541146 C\n0.995303 0.749928 0.958854 C\n0.919614 0.767958 0.415154 C\n0.080386 0.267958 0.084846 C\n0.080386 0.232042 0.584846 C\n0.919614 0.732042 0.915154 C\n0.645882 0.279422 0.813032 O\n0.354118 0.779422 0.686968 O\n0.354118 0.720578 0.186968 O\n0.645882 0.220578 0.313032 O\n0.841863 0.284343 0.835818 O\n0.158137 0.784343 0.664182 O\n0.158137 0.715657 0.164182 O\n0.841863 0.215657 0.335818 O\n0.767516 0.417778 0.006652 O\n0.232484 0.917778 0.493348 O\n0.232484 0.582222 0.993348 O\n0.767516 0.082222 0.506652 O\n0.756001 0.042711 0.957436 O\n0.243999 0.542711 0.542564 O\n0.243999 0.957289 0.042564 O\n0.756001 0.457289 0.457436 O\n0.718589 0.153642 0.140412 O\n0.281411 0.653642 0.359588 O\n0.281411 0.846358 0.859588 O\n0.718589 0.346358 0.640412 O\n0.778028 0.789891 0.119983 O\n0.221972 0.289891 0.380017 O\n0.221972 0.210109 0.880017 O\n0.778028 0.710109 0.619983 O\n0.738274 0.512374 0.237575 O\n0.261726 0.012374 0.262425 O\n0.261726 0.487626 0.762425 O\n0.738274 0.987626 0.737575 O\n0.744513 0.884415 0.313683 O\n0.255487 0.384415 0.186317 O\n0.255487 0.115585 0.686317 O\n0.744513 0.615585 0.813683 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"U",
"As",
"H",
"C",
"O"
],
"chemical_system": "As-C-H-O-U",
"density": 2.6179278033011495,
"density_atomic": 0.08210101741961859,
"volume": 1705.2163834274977,
"volume_molar": 7.3350379194703725,
"formula_full": "U4 As8 H48 C48 O32",
"formula_reduced": "UAs2H12(C3O2)4",
"formula_anonymous": "AB2C8D12E12",
"energy": -953.7973309,
"energy_per_atom": -6.812838077857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -931.8133309,
"band_gap": 2.2142,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1417519,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.876000Z",
"spacegroup": 14
},
{
"id": "mp-27258",
"created_at": "2022-09-04T14:46:55.227219Z",
"structure_string": "P6 Au4\n1.0\n7.295305 2.969458 0.000000\n-7.295305 2.969458 0.000000\n0.000000 1.466664 4.532272\nP Au\n6 4\ndirect\n0.682850 0.682850 0.529272 P\n0.317150 0.317150 0.470728 P\n0.207636 0.450168 0.179696 P\n0.549832 0.792364 0.820304 P\n0.450168 0.207636 0.179696 P\n0.792364 0.549832 0.820304 P\n0.108312 0.891688 0.000000 Au\n0.891688 0.108312 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n",
"nsites": 10,
"nelements": 2,
"elements": [
"P",
"Au"
],
"chemical_system": "Au-P",
"density": 8.234014207257003,
"density_atomic": 0.05092527678569218,
"volume": 196.36613939444646,
"volume_molar": 11.825445319311378,
"formula_full": "P6 Au4",
"formula_reduced": "P3Au2",
"formula_anonymous": "A2B3",
"energy": -46.67896882,
"energy_per_atom": -4.667896882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.67896882,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001886,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.243000Z",
"spacegroup": 12
},
{
"id": "mp-1211229",
"created_at": "2022-09-04T14:46:55.244185Z",
"structure_string": "La2 Zn6 P6\n1.0\n2.040679 -3.534559 0.000000\n2.040679 3.534559 0.000000\n0.000000 0.000000 20.204615\nLa Zn P\n2 6 6\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 La\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.129933 Zn\n0.666667 0.333333 0.870067 Zn\n0.666667 0.333333 0.629933 Zn\n0.333333 0.666667 0.370067 Zn\n0.333333 0.666667 0.588204 P\n0.666667 0.333333 0.411796 P\n0.666667 0.333333 0.088204 P\n0.333333 0.666667 0.911796 P\n0.333333 0.666667 0.250000 P\n0.666667 0.333333 0.750000 P\n",
"nsites": 14,
"nelements": 3,
"elements": [
"La",
"Zn",
"P"
],
"chemical_system": "La-P-Zn",
"density": 4.877383441408018,
"density_atomic": 0.048032758634085924,
"volume": 291.4677482226693,
"volume_molar": 12.537570048551101,
"formula_full": "La2 Zn6 P6",
"formula_reduced": "La(ZnP)3",
"formula_anonymous": "AB3C3",
"energy": -58.64040152,
"energy_per_atom": -4.188600108571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.64040152,
"band_gap": 0.2362000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0121719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.899000Z",
"spacegroup": 194
},
{
"id": "mp-4007",
"created_at": "2022-09-04T14:46:54.785904Z",
"structure_string": "Nd1 Si2 Ni2\n1.0\n-2.024539 2.024539 4.807098\n2.024539 -2.024539 4.807098\n2.024539 2.024539 -4.807098\nNd Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.630116 0.630116 0.000000 Si\n0.369884 0.369884 0.000000 Si\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Ni"
],
"chemical_system": "Nd-Ni-Si",
"density": 6.695876813188488,
"density_atomic": 0.06344168985407833,
"volume": 78.81252866215348,
"volume_molar": 9.492402825100456,
"formula_full": "Nd1 Si2 Ni2",
"formula_reduced": "Nd(SiNi)2",
"formula_anonymous": "AB2C2",
"energy": -31.08906812,
"energy_per_atom": -6.217813624,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.23106812,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013637,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.430000Z",
"spacegroup": 139
},
{
"id": "mp-19810",
"created_at": "2022-09-04T14:46:55.778670Z",
"structure_string": "Ta4 Ni4 Te8\n1.0\n6.264060 0.000000 0.000000\n0.000000 7.533060 0.000000\n0.000000 0.000000 7.976556\nTa Ni Te\n4 4 8\ndirect\n0.500000 0.000000 0.793843 Ta\n0.000000 0.000000 0.706157 Ta\n0.000000 0.000000 0.293843 Ta\n0.500000 0.000000 0.206157 Ta\n0.855449 0.885380 0.000000 Ni\n0.644551 0.885380 0.500000 Ni\n0.355449 0.114620 0.500000 Ni\n0.144551 0.114620 0.000000 Ni\n0.252936 0.780165 0.000000 Te\n0.750000 0.688530 0.250000 Te\n0.752936 0.219835 0.500000 Te\n0.747064 0.219835 0.000000 Te\n0.250000 0.311470 0.250000 Te\n0.250000 0.311470 0.750000 Te\n0.750000 0.688530 0.750000 Te\n0.247064 0.780165 0.500000 Te\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ta",
"Ni",
"Te"
],
"chemical_system": "Ni-Ta-Te",
"density": 8.732372562010342,
"density_atomic": 0.04250864176518277,
"volume": 376.39405390517555,
"volume_molar": 14.166862336524968,
"formula_full": "Ta4 Ni4 Te8",
"formula_reduced": "TaNiTe2",
"formula_anonymous": "ABC2",
"energy": -105.21691874,
"energy_per_atom": -6.57605742125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.84091874,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0081644,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.755000Z",
"spacegroup": 53
},
{
"id": "mp-558751",
"created_at": "2022-09-04T14:46:55.806432Z",
"structure_string": "Ca8 Bi16 O32\n1.0\n5.920348 8.512196 0.000000\n-5.920348 8.512196 0.000000\n0.000000 7.192553 10.275748\nCa Bi O\n8 16 32\ndirect\n0.007886 0.582087 0.837358 Ca\n0.052024 0.852694 0.918669 Ca\n0.992114 0.417913 0.162642 Ca\n0.582087 0.007886 0.337358 Ca\n0.147306 0.947976 0.581331 Ca\n0.947976 0.147306 0.081331 Ca\n0.852694 0.052024 0.418669 Ca\n0.417913 0.992114 0.662642 Ca\n0.655607 0.468736 0.061360 Bi\n0.243476 0.051913 0.233838 Bi\n0.756524 0.948087 0.766162 Bi\n0.350814 0.268947 0.782207 Bi\n0.825288 0.345577 0.507287 Bi\n0.174712 0.654423 0.492713 Bi\n0.531264 0.344393 0.438640 Bi\n0.344393 0.531264 0.938640 Bi\n0.468736 0.655607 0.561360 Bi\n0.654423 0.174712 0.992713 Bi\n0.649186 0.731053 0.217793 Bi\n0.051913 0.243476 0.733838 Bi\n0.731053 0.649186 0.717793 Bi\n0.948087 0.756524 0.266162 Bi\n0.345577 0.825288 0.007287 Bi\n0.268947 0.350814 0.282207 Bi\n0.580139 0.962264 0.165836 O\n0.572636 0.323256 0.600767 O\n0.310400 0.290890 0.620102 O\n0.961778 0.835756 0.783983 O\n0.895499 0.111002 0.574786 O\n0.219215 0.652895 0.641886 O\n0.104501 0.888998 0.425214 O\n0.835756 0.961778 0.283983 O\n0.038222 0.164244 0.216017 O\n0.652895 0.219215 0.141886 O\n0.264231 0.109774 0.367311 O\n0.419861 0.037736 0.834164 O\n0.109774 0.264231 0.867311 O\n0.890226 0.735769 0.132689 O\n0.037736 0.419861 0.334164 O\n0.416755 0.876069 0.542629 O\n0.676744 0.427364 0.899233 O\n0.962264 0.580139 0.665836 O\n0.735769 0.890226 0.632689 O\n0.888998 0.104501 0.925214 O\n0.876069 0.416755 0.042629 O\n0.427364 0.676744 0.399233 O\n0.290890 0.310400 0.120102 O\n0.164244 0.038222 0.716017 O\n0.123931 0.583245 0.957371 O\n0.583245 0.123931 0.457371 O\n0.689600 0.709110 0.379898 O\n0.709110 0.689600 0.879898 O\n0.111002 0.895499 0.074786 O\n0.780785 0.347105 0.358114 O\n0.347105 0.780785 0.858114 O\n0.323256 0.572636 0.100767 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O",
"density": 6.6958787255880425,
"density_atomic": 0.05406992107814873,
"volume": 1035.6959818576704,
"volume_molar": 11.137691048773744,
"formula_full": "Ca8 Bi16 O32",
"formula_reduced": "Ca(BiO2)2",
"formula_anonymous": "AB2C4",
"energy": -356.47450198,
"energy_per_atom": -6.365616106785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.49050198,
"band_gap": 2.4507,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008364,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.136000Z",
"spacegroup": 15
},
{
"id": "mp-1019508",
"created_at": "2022-09-04T14:46:55.880604Z",
"structure_string": "Al1 Ga3 N4\n1.0\n4.506955 0.000000 0.000000\n0.000000 4.506955 0.000000\n0.000000 0.000000 4.506955\nAl Ga N\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.755560 0.755560 0.244440 N\n0.755560 0.244440 0.755560 N\n0.244440 0.755560 0.755560 N\n0.244440 0.244440 0.244440 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Al",
"Ga",
"N"
],
"chemical_system": "Al-Ga-N",
"density": 5.2996350139376815,
"density_atomic": 0.0873856903331694,
"volume": 91.54816960876491,
"volume_molar": 6.891449546304205,
"formula_full": "Al1 Ga3 N4",
"formula_reduced": "AlGa3N4",
"formula_anonymous": "AB3C4",
"energy": -53.19501671,
"energy_per_atom": -6.64937708875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.75101671,
"band_gap": 2.1808,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003396,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.332000Z",
"spacegroup": 215
}
]
}