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=7",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=5",
"results": [
{
"id": "mp-542826",
"created_at": "2022-09-04T14:45:55.829587Z",
"structure_string": "Sc8 Pb4 Se16\n1.0\n3.943004 0.000000 0.000000\n0.000000 12.353814 0.000000\n0.000000 0.000000 14.403489\nSc Pb Se\n8 4 16\ndirect\n0.750000 0.052695 0.111310 Sc\n0.250000 0.947305 0.888690 Sc\n0.750000 0.552695 0.388690 Sc\n0.250000 0.447305 0.611310 Sc\n0.750000 0.082942 0.593886 Sc\n0.250000 0.917058 0.406114 Sc\n0.750000 0.582942 0.906114 Sc\n0.250000 0.417058 0.093886 Sc\n0.750000 0.740126 0.176637 Pb\n0.250000 0.259874 0.823363 Pb\n0.750000 0.240126 0.323363 Pb\n0.250000 0.759874 0.676637 Pb\n0.750000 0.298026 0.656522 Se\n0.250000 0.701974 0.343478 Se\n0.750000 0.798026 0.843478 Se\n0.250000 0.201974 0.156522 Se\n0.750000 0.376708 0.968721 Se\n0.250000 0.623292 0.031279 Se\n0.750000 0.876708 0.531279 Se\n0.250000 0.123292 0.468721 Se\n0.750000 0.966289 0.284899 Se\n0.250000 0.033711 0.715101 Se\n0.750000 0.466289 0.215101 Se\n0.250000 0.533711 0.784899 Se\n0.750000 0.091585 0.927838 Se\n0.250000 0.908415 0.072162 Se\n0.750000 0.591585 0.572162 Se\n0.250000 0.408415 0.427838 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sc",
"Pb",
"Se"
],
"chemical_system": "Pb-Sc-Se",
"density": 5.802824677938503,
"density_atomic": 0.039908191740296715,
"volume": 701.6103406090286,
"volume_molar": 15.089986535068267,
"formula_full": "Sc8 Pb4 Se16",
"formula_reduced": "Sc2PbSe4",
"formula_anonymous": "AB2C4",
"energy": -167.04291813,
"energy_per_atom": -5.965818504642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.49091813,
"band_gap": 1.2338,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003111,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.925000Z",
"spacegroup": 62
},
{
"id": "mp-1209148",
"created_at": "2022-09-04T14:45:56.095458Z",
"structure_string": "Sm6 Ge18 Rh30\n1.0\n8.018454 -13.888369 0.000000\n8.018454 13.888369 0.000000\n0.000000 0.000000 3.968746\nSm Ge Rh\n6 18 30\ndirect\n0.294207 0.394878 0.750000 Sm\n0.705793 0.605122 0.250000 Sm\n0.605122 0.899328 0.750000 Sm\n0.394878 0.100672 0.250000 Sm\n0.100672 0.705793 0.750000 Sm\n0.899328 0.294207 0.250000 Sm\n0.555897 0.237966 0.750000 Ge\n0.444103 0.762034 0.250000 Ge\n0.762034 0.317931 0.750000 Ge\n0.237966 0.682069 0.250000 Ge\n0.682069 0.444103 0.750000 Ge\n0.317931 0.555897 0.250000 Ge\n0.249505 0.118188 0.750000 Ge\n0.750495 0.881812 0.250000 Ge\n0.881812 0.131317 0.750000 Ge\n0.118188 0.868683 0.250000 Ge\n0.868683 0.750495 0.750000 Ge\n0.131317 0.249505 0.250000 Ge\n0.059380 0.429913 0.750000 Ge\n0.940620 0.570087 0.250000 Ge\n0.570087 0.629466 0.750000 Ge\n0.429913 0.370534 0.250000 Ge\n0.370534 0.940620 0.750000 Ge\n0.629466 0.059380 0.250000 Ge\n0.412709 0.262063 0.750000 Rh\n0.587291 0.737937 0.250000 Rh\n0.737937 0.150646 0.750000 Rh\n0.262063 0.849354 0.250000 Rh\n0.849354 0.587291 0.750000 Rh\n0.150646 0.412709 0.250000 Rh\n0.538356 0.075302 0.750000 Rh\n0.461644 0.924698 0.250000 Rh\n0.924698 0.463054 0.750000 Rh\n0.075302 0.536946 0.250000 Rh\n0.536946 0.461644 0.750000 Rh\n0.463054 0.538356 0.250000 Rh\n0.105228 0.132229 0.750000 Rh\n0.894772 0.867771 0.250000 Rh\n0.867771 0.972999 0.750000 Rh\n0.132229 0.027001 0.250000 Rh\n0.027001 0.894772 0.750000 Rh\n0.972999 0.105228 0.250000 Rh\n0.223330 0.570078 0.750000 Rh\n0.776670 0.429922 0.250000 Rh\n0.429922 0.653251 0.750000 Rh\n0.570078 0.346749 0.250000 Rh\n0.346749 0.776670 0.750000 Rh\n0.653251 0.223330 0.250000 Rh\n0.045420 0.267932 0.750000 Rh\n0.954580 0.732068 0.250000 Rh\n0.732068 0.777488 0.750000 Rh\n0.267932 0.222512 0.250000 Rh\n0.222512 0.954580 0.750000 Rh\n0.777488 0.045420 0.250000 Rh\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Sm",
"Ge",
"Rh"
],
"chemical_system": "Ge-Rh-Sm",
"density": 9.950414504153201,
"density_atomic": 0.06108978130176487,
"volume": 883.944889788629,
"volume_molar": 9.857852871092241,
"formula_full": "Sm6 Ge18 Rh30",
"formula_reduced": "SmGe3Rh5",
"formula_anonymous": "AB3C5",
"energy": -371.31356204,
"energy_per_atom": -6.876177074814815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.31356204,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.603000Z",
"spacegroup": 176
},
{
"id": "mp-1001581",
"created_at": "2022-09-04T14:45:55.790727Z",
"structure_string": "Li1 C6\n1.0\n2.161647 -3.744082 0.000000\n2.161647 3.744082 0.000000\n0.000000 0.000000 3.745368\nLi C\n1 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.333550 0.500000 C\n0.666450 0.666450 0.500000 C\n0.333550 0.000000 0.500000 C\n0.000000 0.666450 0.500000 C\n0.333550 0.333550 0.500000 C\n0.666450 0.000000 0.500000 C\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Li",
"C"
],
"chemical_system": "C-Li",
"density": 2.1639646240604624,
"density_atomic": 0.11546315557937004,
"volume": 60.62540006702103,
"volume_molar": 5.215638469070201,
"formula_full": "Li1 C6",
"formula_reduced": "LiC6",
"formula_anonymous": "AB6",
"energy": -57.29369405,
"energy_per_atom": -8.184813435714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.29369405,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003335,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.877000Z",
"spacegroup": 191
},
{
"id": "mp-6474",
"created_at": "2022-09-04T14:45:55.720476Z",
"structure_string": "Ba3 Mg1 Nb2 O9\n1.0\n2.931199 -5.076986 0.000000\n2.931199 5.076986 0.000000\n0.000000 0.000000 7.194502\nBa Mg Nb O\n3 1 2 9\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.668005 Ba\n0.666667 0.333333 0.331995 Ba\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.179299 Nb\n0.666667 0.333333 0.820701 Nb\n0.828710 0.171290 0.673793 O\n0.828710 0.657420 0.673793 O\n0.342580 0.171290 0.673793 O\n0.657420 0.828710 0.326207 O\n0.171290 0.342580 0.326207 O\n0.171290 0.828710 0.326207 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Nb",
"O"
],
"chemical_system": "Ba-Mg-Nb-O",
"density": 5.940852812742581,
"density_atomic": 0.07005018008211439,
"volume": 214.1322118289584,
"volume_molar": 8.596895472560831,
"formula_full": "Ba3 Mg1 Nb2 O9",
"formula_reduced": "Ba3MgNb2O9",
"formula_anonymous": "AB2C3D9",
"energy": -121.11236760000004,
"energy_per_atom": -8.074157840000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.9293676,
"band_gap": 2.6589,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012429,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.198000Z",
"spacegroup": 164
},
{
"id": "mp-1358658",
"created_at": "2022-09-04T14:45:55.840432Z",
"structure_string": "Na16 Cd8 O16\n1.0\n9.388089 0.000000 0.000000\n-3.105371 8.874043 0.000000\n-3.118116 -4.445894 7.684281\nNa Cd O\n16 8 16\ndirect\n0.034815 0.266600 0.455319 Na\n0.233546 0.723973 0.732302 Na\n0.227489 0.489181 0.047418 Na\n0.011169 0.741498 0.034405 Na\n0.225182 0.761533 0.225180 Na\n0.043023 0.033869 0.229817 Na\n0.279709 0.047238 0.466773 Na\n0.728766 0.778619 0.257245 Na\n0.529512 0.987532 0.232742 Na\n0.499898 0.542873 0.736272 Na\n0.489928 0.450274 0.278348 Na\n0.450090 0.224686 0.008696 Na\n0.277976 0.228349 0.737455 Na\n0.732160 0.948638 0.535273 Na\n0.966261 0.969967 0.766796 Na\n0.775334 0.240175 0.773528 Na\n0.264943 0.535138 0.505118 Cd\n0.542004 0.764066 0.996678 Cd\n0.456100 0.004696 0.768039 Cd\n0.001335 0.260972 0.961350 Cd\n0.768064 0.512942 0.953680 Cd\n0.730168 0.468845 0.486824 Cd\n0.753389 0.262885 0.277007 Cd\n0.971612 0.737657 0.542637 Cd\n0.041855 0.264066 0.713661 O\n0.225750 0.967933 0.749849 O\n0.983219 0.488324 0.005526 O\n0.288942 0.536653 0.253773 O\n0.242544 0.769926 0.471779 O\n0.244377 0.283666 0.967936 O\n0.470245 0.758075 0.792315 O\n0.503664 0.995727 0.988474 O\n0.546142 0.256064 0.207659 O\n0.747603 0.714383 0.024895 O\n0.739665 0.225060 0.529889 O\n0.727125 0.477707 0.744377 O\n0.501842 0.504400 0.499784 O\n0.788839 0.047547 0.239122 O\n0.953383 0.735499 0.299534 O\n0.002333 0.992767 0.502523 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Na",
"Cd",
"O"
],
"chemical_system": "Cd-Na-O",
"density": 3.9507517831583536,
"density_atomic": 0.06248244658595921,
"volume": 640.1797974567249,
"volume_molar": 9.638132129981718,
"formula_full": "Na16 Cd8 O16",
"formula_reduced": "Na2CdO2",
"formula_anonymous": "AB2C2",
"energy": -114.80423417,
"energy_per_atom": -2.87010585425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.81223417,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.009254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.065000Z",
"spacegroup": 1
},
{
"id": "mp-1025934",
"created_at": "2022-09-04T14:45:56.051314Z",
"structure_string": "Mo2 W1 Se2 S4\n1.0\n1.616750 -2.800293 0.000000\n1.616750 2.800293 0.000000\n0.000000 0.000000 29.806950\nMo W Se S\n2 1 2 4\ndirect\n0.000000 0.000000 0.115652 Mo\n0.333333 0.666667 0.346963 Mo\n0.000000 0.000000 0.578324 W\n0.333333 0.666667 0.520768 Se\n0.333333 0.666667 0.635884 Se\n0.000000 0.000000 0.398993 S\n0.333333 0.666667 0.063623 S\n0.333333 0.666667 0.167687 S\n0.000000 0.000000 0.294946 S\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.072373469124172,
"density_atomic": 0.03334637504176968,
"volume": 269.89440347643773,
"volume_molar": 18.059356534126017,
"formula_full": "Mo2 W1 Se2 S4",
"formula_reduced": "Mo2W(SeS2)2",
"formula_anonymous": "AB2C2D4",
"energy": -67.89964439,
"energy_per_atom": -7.544404932222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.94364439,
"band_gap": 0.5612000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.657000Z",
"spacegroup": 156
},
{
"id": "mp-1208391",
"created_at": "2022-09-04T14:45:55.936357Z",
"structure_string": "Ti12 Nb4 Zn4 Bi12 O56\n1.0\n10.445101 0.000000 0.000000\n0.000000 10.445101 0.000000\n0.000000 0.000000 10.445101\nTi Nb Zn Bi O\n12 4 4 12 56\ndirect\n0.125000 0.886322 0.136322 Ti\n0.375000 0.113678 0.636322 Ti\n0.875000 0.386322 0.363678 Ti\n0.136322 0.125000 0.886322 Ti\n0.636322 0.375000 0.113678 Ti\n0.625000 0.613678 0.863678 Ti\n0.863678 0.625000 0.613678 Ti\n0.363678 0.875000 0.386322 Ti\n0.886322 0.136322 0.125000 Ti\n0.386322 0.363678 0.875000 Ti\n0.613678 0.863678 0.625000 Ti\n0.113678 0.636322 0.375000 Ti\n0.875000 0.875000 0.875000 Nb\n0.625000 0.125000 0.375000 Nb\n0.125000 0.375000 0.625000 Nb\n0.375000 0.625000 0.125000 Nb\n0.375000 0.375000 0.375000 Zn\n0.125000 0.625000 0.875000 Zn\n0.625000 0.875000 0.125000 Zn\n0.875000 0.125000 0.625000 Zn\n0.125000 0.146284 0.396284 Bi\n0.375000 0.853716 0.896284 Bi\n0.875000 0.646284 0.103716 Bi\n0.396284 0.125000 0.146284 Bi\n0.896284 0.375000 0.853716 Bi\n0.625000 0.353716 0.603716 Bi\n0.603716 0.625000 0.353716 Bi\n0.103716 0.875000 0.646284 Bi\n0.146284 0.396284 0.125000 Bi\n0.646284 0.103716 0.875000 Bi\n0.353716 0.603716 0.625000 Bi\n0.853716 0.896284 0.375000 Bi\n0.005160 0.303287 0.492039 O\n0.494840 0.696713 0.992039 O\n0.994840 0.803287 0.007961 O\n0.492039 0.005160 0.303287 O\n0.053287 0.255160 0.757961 O\n0.505160 0.196713 0.507961 O\n0.992039 0.494840 0.696713 O\n0.446713 0.744840 0.257961 O\n0.007961 0.994840 0.803287 O\n0.553287 0.244840 0.242039 O\n0.507961 0.505160 0.196713 O\n0.946713 0.755160 0.742039 O\n0.303287 0.492039 0.005160 O\n0.755160 0.742039 0.946713 O\n0.803287 0.007961 0.994840 O\n0.744840 0.257961 0.446713 O\n0.196713 0.507961 0.505160 O\n0.255160 0.757961 0.053287 O\n0.696713 0.992039 0.494840 O\n0.244840 0.242039 0.553287 O\n0.757961 0.053287 0.255160 O\n0.257961 0.446713 0.744840 O\n0.742039 0.946713 0.755160 O\n0.242039 0.553287 0.244840 O\n0.270133 0.270133 0.270133 O\n0.229867 0.729867 0.770133 O\n0.729867 0.770133 0.229867 O\n0.020133 0.520133 0.979867 O\n0.770133 0.229867 0.729867 O\n0.479867 0.479867 0.479867 O\n0.520133 0.979867 0.020133 O\n0.979867 0.020133 0.520133 O\n0.997577 0.000349 0.194714 O\n0.502423 0.999651 0.694714 O\n0.002423 0.500349 0.305286 O\n0.194714 0.997577 0.000349 O\n0.750349 0.247577 0.055286 O\n0.497577 0.499651 0.805286 O\n0.694714 0.502423 0.999651 O\n0.749651 0.752423 0.555286 O\n0.305286 0.002423 0.500349 O\n0.250349 0.252423 0.944714 O\n0.805286 0.497577 0.499651 O\n0.249651 0.747577 0.444714 O\n0.000349 0.194714 0.997577 O\n0.747577 0.444714 0.249651 O\n0.500349 0.305286 0.002423 O\n0.752423 0.555286 0.749651 O\n0.499651 0.805286 0.497577 O\n0.247577 0.055286 0.750349 O\n0.999651 0.694714 0.502423 O\n0.252423 0.944714 0.250349 O\n0.055286 0.750349 0.247577 O\n0.555286 0.749651 0.752423 O\n0.444714 0.249651 0.747577 O\n0.944714 0.250349 0.252423 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Ti",
"Nb",
"Zn",
"Bi",
"O"
],
"chemical_system": "Bi-Nb-O-Ti-Zn",
"density": 6.7196035739871895,
"density_atomic": 0.07722265708117636,
"volume": 1139.561928146224,
"volume_molar": 7.798411745492691,
"formula_full": "Ti12 Nb4 Zn4 Bi12 O56",
"formula_reduced": "Ti3NbZnBi3O14",
"formula_anonymous": "ABC3D3E14",
"energy": -696.96546272,
"energy_per_atom": -7.920062076363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -658.49346272,
"band_gap": 2.9545,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.002000Z",
"spacegroup": 213
},
{
"id": "mp-1017628",
"created_at": "2022-09-04T14:45:55.800967Z",
"structure_string": "Mg1 Be2 P2\n1.0\n1.823425 -3.158264 0.000000\n1.823425 3.158264 0.000000\n0.000000 0.000000 6.224063\nMg Be P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.375207 Be\n0.333333 0.666667 0.624793 Be\n0.666667 0.333333 0.732747 P\n0.333333 0.666667 0.267253 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mg",
"Be",
"P"
],
"chemical_system": "Be-Mg-P",
"density": 2.415443308092115,
"density_atomic": 0.06974766836232013,
"volume": 71.68698420177091,
"volume_molar": 8.634182190459216,
"formula_full": "Mg1 Be2 P2",
"formula_reduced": "Mg(BeP)2",
"formula_anonymous": "AB2C2",
"energy": -22.26844035,
"energy_per_atom": -4.45368807,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.26844035,
"band_gap": 0.6341000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00035,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.008000Z",
"spacegroup": 164
},
{
"id": "mp-30668",
"created_at": "2022-09-04T14:45:55.948461Z",
"structure_string": "Ta10 Ga6\n1.0\n3.870273 -6.703509 0.000000\n3.870273 6.703509 0.000000\n0.000000 0.000000 5.283512\nTa Ga\n10 6\ndirect\n0.333333 0.666667 0.000000 Ta\n0.666667 0.333333 0.500000 Ta\n0.666667 0.333333 0.000000 Ta\n0.333333 0.666667 0.500000 Ta\n0.246944 0.000000 0.250000 Ta\n0.246944 0.246944 0.750000 Ta\n0.000000 0.753056 0.750000 Ta\n0.000000 0.246944 0.250000 Ta\n0.753056 0.753056 0.250000 Ta\n0.753056 0.000000 0.750000 Ta\n0.605684 0.000000 0.250000 Ga\n0.605684 0.605684 0.750000 Ga\n0.000000 0.394316 0.750000 Ga\n0.000000 0.605684 0.250000 Ga\n0.394316 0.394316 0.250000 Ga\n0.394316 0.000000 0.750000 Ga\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ta",
"Ga"
],
"chemical_system": "Ga-Ta",
"density": 13.49373202948427,
"density_atomic": 0.05836110307623635,
"volume": 274.15520195187895,
"volume_molar": 10.318757601502762,
"formula_full": "Ta10 Ga6",
"formula_reduced": "Ta5Ga3",
"formula_anonymous": "A3B5",
"energy": -139.39879923,
"energy_per_atom": -8.712424951875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.39879923,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0228189,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.040000Z",
"spacegroup": 193
},
{
"id": "mp-22600",
"created_at": "2022-09-04T14:45:55.989390Z",
"structure_string": "Sc12 P8\n1.0\n3.783601 0.000000 0.000000\n0.000000 6.926436 0.000000\n0.000000 0.000000 14.435274\nSc P\n12 8\ndirect\n0.750000 0.634196 0.567797 Sc\n0.250000 0.365804 0.432203 Sc\n0.750000 0.134196 0.932203 Sc\n0.250000 0.865804 0.067797 Sc\n0.250000 0.163681 0.222415 Sc\n0.750000 0.836319 0.777585 Sc\n0.250000 0.663681 0.277585 Sc\n0.750000 0.336319 0.722415 Sc\n0.250000 0.007673 0.604206 Sc\n0.750000 0.992327 0.395794 Sc\n0.250000 0.507673 0.895794 Sc\n0.750000 0.492327 0.104206 Sc\n0.250000 0.258984 0.041778 P\n0.750000 0.741016 0.958222 P\n0.250000 0.758984 0.458222 P\n0.750000 0.241016 0.541778 P\n0.250000 0.128113 0.795348 P\n0.750000 0.871887 0.204652 P\n0.250000 0.628113 0.704652 P\n0.750000 0.371887 0.295348 P\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Sc",
"P"
],
"chemical_system": "P-Sc",
"density": 3.455633440066326,
"density_atomic": 0.052867625707056554,
"volume": 378.30335167350785,
"volume_molar": 11.390980168788229,
"formula_full": "Sc12 P8",
"formula_reduced": "Sc3P2",
"formula_anonymous": "A2B3",
"energy": -144.90876834,
"energy_per_atom": -7.245438417,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.90876834,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1049999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.066000Z",
"spacegroup": 62
},
{
"id": "mp-749",
"created_at": "2022-09-04T14:45:56.012886Z",
"structure_string": "Sm1 N1\n1.0\n0.000000 2.537114 2.537114\n2.537114 0.000000 2.537114\n2.537114 2.537114 0.000000\nSm N\n1 1\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sm",
"N"
],
"chemical_system": "N-Sm",
"density": 8.35628016436124,
"density_atomic": 0.06123222696223721,
"volume": 32.66253898022407,
"volume_molar": 9.83492036589481,
"formula_full": "Sm1 N1",
"formula_reduced": "SmN",
"formula_anonymous": "AB",
"energy": -16.369161560000002,
"energy_per_atom": -8.184580780000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.00816156,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.075000Z",
"spacegroup": 225
},
{
"id": "mp-1207646",
"created_at": "2022-09-04T14:45:56.131617Z",
"structure_string": "Y2 Tl2 W4 O16\n1.0\n5.335843 5.480200 0.000000\n-5.335843 5.480200 0.000000\n0.000000 4.845967 5.712305\nY Tl W O\n2 2 4 16\ndirect\n0.775994 0.224006 0.750000 Y\n0.224006 0.775994 0.250000 Y\n0.205944 0.794056 0.750000 Tl\n0.794056 0.205944 0.250000 Tl\n0.700669 0.690082 0.782052 W\n0.299331 0.309918 0.217948 W\n0.309918 0.299331 0.717948 W\n0.690082 0.700669 0.282052 W\n0.620466 0.753713 0.559483 O\n0.379534 0.246287 0.440517 O\n0.246287 0.379534 0.940517 O\n0.753713 0.620466 0.059483 O\n0.374740 0.062043 0.875579 O\n0.625260 0.937957 0.124421 O\n0.937957 0.625260 0.624421 O\n0.062043 0.374740 0.375579 O\n0.590132 0.370330 0.966753 O\n0.409868 0.629670 0.033247 O\n0.629670 0.409868 0.533247 O\n0.370330 0.590132 0.466753 O\n0.782828 0.955248 0.690007 O\n0.217172 0.044752 0.309993 O\n0.044752 0.217172 0.809993 O\n0.955248 0.782828 0.190007 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Y",
"Tl",
"W",
"O"
],
"chemical_system": "O-Tl-W-Y",
"density": 7.843242418162665,
"density_atomic": 0.07184067549815315,
"volume": 334.0725826083996,
"volume_molar": 8.382633818852128,
"formula_full": "Y2 Tl2 W4 O16",
"formula_reduced": "YTl(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -208.63900921000004,
"energy_per_atom": -8.693292050416668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.89500921,
"band_gap": 2.9371,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.03e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.293000Z",
"spacegroup": 15
}
]
}