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=updated_at&page=1752",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=1750",
"results": [
{
"id": "mp-11275",
"created_at": "2022-09-04T14:40:11.306030Z",
"structure_string": "Be8 Re4\n1.0\n2.188391 -3.790405 0.000000\n2.188391 3.790405 0.000000\n0.000000 0.000000 7.156537\nBe Re\n8 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.000000 0.500000 Be\n0.831169 0.662338 0.250000 Be\n0.168831 0.831169 0.750000 Be\n0.662338 0.831169 0.750000 Be\n0.337662 0.168831 0.250000 Be\n0.831169 0.168831 0.250000 Be\n0.168831 0.337662 0.750000 Be\n0.333333 0.666667 0.061799 Re\n0.666667 0.333333 0.561799 Re\n0.666667 0.333333 0.938201 Re\n0.333333 0.666667 0.438201 Re\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Be",
"Re"
],
"chemical_system": "Be-Re",
"density": 11.425838304666572,
"density_atomic": 0.10107361364263391,
"volume": 118.72534846165107,
"volume_molar": 5.958173001800935,
"formula_full": "Be8 Re4",
"formula_reduced": "Be2Re",
"formula_anonymous": "AB2",
"energy": -84.2623946,
"energy_per_atom": -7.021866216666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.2623946,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.93e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.999000Z",
"spacegroup": 194
},
{
"id": "mp-758143",
"created_at": "2022-09-04T14:40:09.760975Z",
"structure_string": "Li9 Ni15 O24\n1.0\n2.911173 5.068197 0.000000\n-2.911173 5.068197 0.000000\n0.000000 4.983612 14.336961\nLi Ni O\n9 15 24\ndirect\n0.165223 0.165223 0.833604 Li\n0.500000 0.000000 0.500000 Li\n0.163645 0.669514 0.833185 Li\n0.000000 0.500000 0.500000 Li\n0.834777 0.834777 0.166396 Li\n0.669514 0.163645 0.833185 Li\n0.000000 0.000000 0.500000 Li\n0.836355 0.330486 0.166815 Li\n0.330486 0.836355 0.166815 Li\n0.667567 0.667567 0.833348 Ni\n0.915880 0.915880 0.333711 Ni\n0.751717 0.248283 0.000000 Ni\n0.332433 0.332433 0.166652 Ni\n0.415986 0.415986 0.333735 Ni\n0.248283 0.751717 0.000000 Ni\n0.584014 0.584014 0.666265 Ni\n0.415752 0.916156 0.333749 Ni\n0.249786 0.249786 0.998167 Ni\n0.084120 0.084120 0.666289 Ni\n0.916156 0.415752 0.333749 Ni\n0.750214 0.750214 0.001833 Ni\n0.500000 0.500000 0.500000 Ni\n0.083844 0.584248 0.666251 Ni\n0.584248 0.083844 0.666251 Ni\n0.537577 0.537577 0.080019 O\n0.380467 0.871877 0.748677 O\n0.785549 0.785549 0.594122 O\n0.043756 0.043756 0.074371 O\n0.871877 0.380467 0.748677 O\n0.619533 0.128123 0.251323 O\n0.462423 0.462423 0.919981 O\n0.214451 0.214451 0.405878 O\n0.049182 0.535305 0.081561 O\n0.872810 0.872810 0.747852 O\n0.292332 0.292332 0.585996 O\n0.128123 0.619533 0.251323 O\n0.956244 0.956244 0.925629 O\n0.707668 0.707668 0.414004 O\n0.292711 0.785763 0.586131 O\n0.535305 0.049182 0.081561 O\n0.380147 0.380147 0.739887 O\n0.127190 0.127190 0.252148 O\n0.950818 0.464695 0.918439 O\n0.707289 0.214237 0.413869 O\n0.785763 0.292711 0.586131 O\n0.619853 0.619853 0.260113 O\n0.464695 0.950818 0.918439 O\n0.214237 0.707289 0.413869 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 5.2079182392430745,
"density_atomic": 0.11345735001444848,
"volume": 423.06646500986784,
"volume_molar": 5.307845423177164,
"formula_full": "Li9 Ni15 O24",
"formula_reduced": "Li3Ni5O8",
"formula_anonymous": "A3B5C8",
"energy": -290.88270943,
"energy_per_atom": -6.060056446458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.27970943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0200279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.999000Z",
"spacegroup": 12
},
{
"id": "mp-1068239",
"created_at": "2022-09-04T14:40:17.380191Z",
"structure_string": "Sr1 Ge3 Pt1\n1.0\n-2.263395 2.263395 5.180118\n2.263395 -2.263395 5.180118\n2.263395 2.263395 -5.180118\nSr Ge Pt\n1 3 1\ndirect\n0.000432 0.000432 0.000000 Sr\n0.255111 0.755111 0.500000 Ge\n0.755111 0.255111 0.500000 Ge\n0.403768 0.403768 0.000000 Ge\n0.645577 0.645577 0.000000 Pt\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Ge",
"Pt"
],
"chemical_system": "Ge-Pt-Sr",
"density": 7.831418179512769,
"density_atomic": 0.04710311795254222,
"volume": 106.1500855429071,
"volume_molar": 12.785015136508553,
"formula_full": "Sr1 Ge3 Pt1",
"formula_reduced": "SrGe3Pt",
"formula_anonymous": "ABC3",
"energy": -24.73633146,
"energy_per_atom": -4.947266292,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.73633146,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53Z",
"spacegroup": 107
},
{
"id": "mp-1228721",
"created_at": "2022-09-04T14:40:30.869596Z",
"structure_string": "Al4 In1 Ag1 Se8\n1.0\n5.444371 4.141652 0.000000\n-5.444371 4.141652 0.000000\n0.000000 0.053769 8.277844\nAl In Ag Se\n4 1 1 8\ndirect\n0.987948 0.012052 0.500000 Al\n0.511732 0.488268 0.000000 Al\n0.990111 0.489216 0.754364 Al\n0.510784 0.009889 0.245636 Al\n0.502182 0.497818 0.500000 In\n0.999419 0.000581 0.000000 Ag\n0.401344 0.127102 0.999053 Se\n0.904860 0.635307 0.498327 Se\n0.872898 0.598656 0.000947 Se\n0.364693 0.095140 0.501673 Se\n0.867982 0.143286 0.265510 Se\n0.363444 0.634110 0.767147 Se\n0.856714 0.132018 0.734490 Se\n0.365890 0.636556 0.232853 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Al",
"In",
"Ag",
"Se"
],
"chemical_system": "Ag-Al-In-Se",
"density": 4.280431808074083,
"density_atomic": 0.03750243660773717,
"volume": 373.30907712571513,
"volume_molar": 16.057998638833947,
"formula_full": "Al4 In1 Ag1 Se8",
"formula_reduced": "Al4InAgSe8",
"formula_anonymous": "ABC4D8",
"energy": -62.4613489,
"energy_per_atom": -4.4615249214285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.6853489,
"band_gap": 0.6835,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.001000Z",
"spacegroup": 5
},
{
"id": "mp-752787",
"created_at": "2022-09-04T14:40:34.280664Z",
"structure_string": "V4 O4 F12\n1.0\n12.453854 0.000000 0.000000\n0.000000 4.908887 0.000000\n0.000000 0.386457 4.960601\nV O F\n4 4 12\ndirect\n0.159424 0.211673 0.037856 V\n0.340576 0.711673 0.037856 V\n0.659424 0.288327 0.962144 V\n0.840576 0.788327 0.962144 V\n0.577864 0.388083 0.180556 O\n0.922136 0.888083 0.180556 O\n0.077864 0.111917 0.819444 O\n0.422136 0.611917 0.819444 O\n0.793360 0.452532 0.142909 F\n0.706640 0.952532 0.142909 F\n0.308071 0.406957 0.259272 F\n0.075436 0.360615 0.268966 F\n0.191929 0.906957 0.259272 F\n0.424564 0.860615 0.268966 F\n0.575436 0.139385 0.731034 F\n0.808071 0.093043 0.740728 F\n0.924564 0.639385 0.731034 F\n0.691929 0.593043 0.740728 F\n0.293360 0.047468 0.857091 F\n0.206640 0.547468 0.857091 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 2.714475002626318,
"density_atomic": 0.06594910318601051,
"volume": 303.26416939423234,
"volume_molar": 9.131497577782755,
"formula_full": "V4 O4 F12",
"formula_reduced": "VOF3",
"formula_anonymous": "ABC3",
"energy": -132.92402003,
"energy_per_atom": -6.646201001500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.83202003,
"band_gap": 3.2059,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.004000Z",
"spacegroup": 14
},
{
"id": "mp-1191378",
"created_at": "2022-09-04T14:40:31.960302Z",
"structure_string": "Tb6 Sb2 O14\n1.0\n3.762053 -5.306885 0.000000\n3.762053 5.306885 0.000000\n0.000000 0.000000 7.558232\nTb Sb O\n6 2 14\ndirect\n0.500000 0.500000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.532107 0.000170 0.750000 Tb\n0.000170 0.532107 0.250000 Tb\n0.467893 0.999830 0.250000 Tb\n0.999830 0.467893 0.750000 Tb\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.678908 0.927930 0.470740 O\n0.927930 0.678908 0.529260 O\n0.678908 0.927930 0.029260 O\n0.927930 0.678908 0.970740 O\n0.321092 0.072070 0.529260 O\n0.072070 0.321092 0.470740 O\n0.321092 0.072070 0.970740 O\n0.072070 0.321092 0.029260 O\n0.930713 0.069287 0.750000 O\n0.069287 0.930713 0.250000 O\n0.369808 0.630192 0.750000 O\n0.630192 0.369808 0.250000 O\n0.636875 0.363125 0.750000 O\n0.363125 0.636875 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tb",
"Sb",
"O"
],
"chemical_system": "O-Sb-Tb",
"density": 7.818939324703383,
"density_atomic": 0.07289670202101259,
"volume": 301.7969179683666,
"volume_molar": 8.261197822453076,
"formula_full": "Tb6 Sb2 O14",
"formula_reduced": "Tb3SbO7",
"formula_anonymous": "AB3C7",
"energy": -180.5361923,
"energy_per_atom": -8.20619055909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.9181923,
"band_gap": 2.752,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.38e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.005000Z",
"spacegroup": 63
},
{
"id": "mp-1204181",
"created_at": "2022-09-04T14:40:07.153848Z",
"structure_string": "Ag2 S16 N18 Cl4 O24\n1.0\n-7.752901 7.752901 6.942107\n7.752901 -7.752901 6.942107\n7.752901 7.752901 -6.942107\nAg S N Cl O\n2 16 18 4 24\ndirect\n0.250000 0.750000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.141640 0.522527 0.254143 S\n0.108360 0.862503 0.880887 S\n0.268384 0.887497 0.745857 S\n0.981616 0.227473 0.119113 S\n0.477473 0.731616 0.619113 S\n0.772527 0.891640 0.754143 S\n0.112503 0.858360 0.380887 S\n0.137497 0.018384 0.245857 S\n0.375287 0.570406 0.262690 S\n0.874713 0.637403 0.695119 S\n0.307716 0.112597 0.737310 S\n0.942284 0.179594 0.304881 S\n0.429594 0.692284 0.804881 S\n0.820406 0.125287 0.762690 S\n0.887403 0.624713 0.195119 S\n0.362597 0.057716 0.237310 S\n0.750000 0.250000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.398748 0.898748 0.500000 N\n0.851252 0.851252 0.000000 N\n0.101252 0.601252 0.500000 N\n0.148748 0.148748 0.000000 N\n0.625000 0.809664 0.684664 N\n0.125000 0.940336 0.315336 N\n0.190336 0.875000 0.815336 N\n0.059664 0.375000 0.184664 N\n0.813367 0.378288 0.801867 N\n0.436633 0.738499 0.064921 N\n0.576421 0.011501 0.198133 N\n0.673579 0.371712 0.935079 N\n0.621712 0.423579 0.435079 N\n0.628288 0.563367 0.301867 N\n0.988499 0.186633 0.564921 N\n0.261501 0.326421 0.698133 N\n0.125000 0.225623 0.600623 Cl\n0.625000 0.524377 0.399377 Cl\n0.774377 0.375000 0.899377 Cl\n0.475623 0.875000 0.100623 Cl\n0.451633 0.705353 0.351681 O\n0.798367 0.650048 0.753720 O\n0.353672 0.099952 0.648319 O\n0.896328 0.044647 0.246280 O\n0.294647 0.646328 0.746280 O\n0.955353 0.201633 0.851681 O\n0.900048 0.548367 0.253720 O\n0.349952 0.103672 0.148319 O\n0.363202 0.476360 0.305197 O\n0.886798 0.691995 0.613158 O\n0.171162 0.058005 0.694803 O\n0.078838 0.273640 0.386842 O\n0.523640 0.828838 0.886842 O\n0.726360 0.113202 0.805197 O\n0.941995 0.636798 0.113158 O\n0.308005 0.921162 0.194803 O\n0.328546 0.532253 0.135192 O\n0.921454 0.556646 0.703708 O\n0.397061 0.193354 0.864808 O\n0.852939 0.217747 0.296292 O\n0.467747 0.602939 0.796292 O\n0.782253 0.078546 0.635192 O\n0.806646 0.671454 0.203708 O\n0.443354 0.147061 0.364808 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Ag",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-N-O-S",
"density": 1.4989755808609855,
"density_atomic": 0.0383442460469095,
"volume": 1669.090061692798,
"volume_molar": 15.705461394736115,
"formula_full": "Ag2 S16 N18 Cl4 O24",
"formula_reduced": "AgS8N9(ClO6)2",
"formula_anonymous": "AB2C8D9E12",
"energy": -332.25473474,
"energy_per_atom": -5.1914802303125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.31073474,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.928681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.008000Z",
"spacegroup": 122
},
{
"id": "mp-1078634",
"created_at": "2022-09-04T14:40:15.371376Z",
"structure_string": "La2 Fe2 O6\n1.0\n2.819822 1.628030 4.515426\n-2.819834 1.628028 4.515434\n-0.000008 -3.256069 4.515433\nLa Fe O\n2 2 6\ndirect\n0.250009 0.250010 0.250009 La\n0.750008 0.750007 0.750011 La\n0.000007 0.000008 0.000007 Fe\n0.500008 0.500007 0.500007 Fe\n0.325642 0.174371 0.750004 O\n0.174375 0.750003 0.325644 O\n0.750006 0.325644 0.174372 O\n0.825641 0.250006 0.674369 O\n0.250003 0.674371 0.825639 O\n0.674369 0.825642 0.250005 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Fe",
"O"
],
"chemical_system": "Fe-La-O",
"density": 6.481861665733535,
"density_atomic": 0.08040143608487117,
"volume": 124.37588788145615,
"volume_molar": 7.490091039721071,
"formula_full": "La2 Fe2 O6",
"formula_reduced": "LaFeO3",
"formula_anonymous": "ABC3",
"energy": -85.02906978,
"energy_per_atom": -8.502906978,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.39506978,
"band_gap": 1.9509,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.009000Z",
"spacegroup": 167
},
{
"id": "mp-1302545",
"created_at": "2022-09-04T14:40:16.880602Z",
"structure_string": "Li6 Co8 O16\n1.0\n2.862199 4.992224 -0.008193\n-2.890690 -1.663326 9.681723\n5.770041 -0.026249 -0.008039\nLi Co O\n6 8 16\ndirect\n0.497640 0.996803 0.997608 Li\n0.002359 0.503197 0.502391 Li\n0.000633 0.003262 0.505053 Li\n0.499367 0.496738 0.994947 Li\n0.494518 0.999854 0.505765 Li\n0.005482 0.500145 0.994236 Li\n0.250000 0.750000 0.750000 Co\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.750000 Co\n0.750000 0.250000 0.750000 Co\n0.250000 0.750000 0.250000 Co\n0.750000 0.250000 0.250000 Co\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.250000 Co\n0.368938 0.136596 0.398372 O\n0.900113 0.636468 0.867494 O\n0.131062 0.363404 0.101628 O\n0.599886 0.863532 0.632506 O\n0.877489 0.143107 0.388418 O\n0.367096 0.644560 0.889222 O\n0.111157 0.354675 0.634662 O\n0.614540 0.854322 0.121464 O\n0.889512 0.143740 0.865203 O\n0.364205 0.644707 0.392197 O\n0.610488 0.356260 0.634797 O\n0.135795 0.855292 0.107803 O\n0.388844 0.145325 0.865338 O\n0.885460 0.645677 0.378535 O\n0.622511 0.356893 0.111582 O\n0.132904 0.855440 0.610777 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.570040615105775,
"density_atomic": 0.10735154493402192,
"volume": 279.4556894214978,
"volume_molar": 5.609738326263677,
"formula_full": "Li6 Co8 O16",
"formula_reduced": "Li3(CoO2)4",
"formula_anonymous": "A3B4C8",
"energy": -195.0414975,
"energy_per_atom": -6.50138325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.9454975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.009000Z",
"spacegroup": 15
},
{
"id": "mp-1192102",
"created_at": "2022-09-04T14:40:31.683122Z",
"structure_string": "Co4 Sb4 O14\n1.0\n0.000000 5.084278 5.084278\n5.084278 0.000000 5.084278\n5.084278 5.084278 0.000000\nCo Sb O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.125000 0.125000 0.125000 Co\n0.125000 0.625000 0.625000 Sb\n0.625000 0.125000 0.625000 Sb\n0.625000 0.625000 0.125000 Sb\n0.625000 0.625000 0.625000 Sb\n0.706331 0.706331 0.293669 O\n0.293669 0.293669 0.706331 O\n0.706331 0.293669 0.706331 O\n0.293669 0.706331 0.293669 O\n0.293669 0.706331 0.706331 O\n0.706331 0.293669 0.293669 O\n0.543669 0.543669 0.956331 O\n0.956331 0.956331 0.543669 O\n0.543669 0.956331 0.543669 O\n0.956331 0.543669 0.956331 O\n0.956331 0.543669 0.543669 O\n0.543669 0.956331 0.956331 O\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Co",
"Sb",
"O"
],
"chemical_system": "Co-O-Sb",
"density": 5.980990943931518,
"density_atomic": 0.08369602222930451,
"volume": 262.8559806549221,
"volume_molar": 7.195253250508082,
"formula_full": "Co4 Sb4 O14",
"formula_reduced": "Co2Sb2O7",
"formula_anonymous": "A2B2C7",
"energy": -149.11987885000002,
"energy_per_atom": -6.778176311363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.94987885,
"band_gap": 0.7709999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.998989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.010000Z",
"spacegroup": 227
},
{
"id": "mp-669445",
"created_at": "2022-09-04T14:40:11.469606Z",
"structure_string": "Cu2 Bi8 Pb6 S19\n1.0\n4.063169 0.000000 0.000000\n-2.025390 -14.060591 0.000000\n-2.020519 0.108822 -15.813337\nCu Bi Pb S\n2 8 6 19\ndirect\n0.545777 0.988373 0.090657 Cu\n0.454223 0.011627 0.909343 Cu\n0.897304 0.753678 0.044744 Bi\n0.293276 0.136157 0.461376 Bi\n0.090868 0.896929 0.293301 Bi\n0.706724 0.863843 0.538624 Bi\n0.909132 0.103071 0.706699 Bi\n0.102696 0.246322 0.955256 Bi\n0.779117 0.453897 0.104958 Bi\n0.220883 0.546103 0.895042 Bi\n0.684232 0.159983 0.221297 Pb\n0.315768 0.840017 0.778703 Pb\n0.099132 0.608205 0.592815 Pb\n0.507883 0.363784 0.654224 Pb\n0.492117 0.636216 0.345776 Pb\n0.900868 0.391795 0.407185 Pb\n0.504149 0.791284 0.223830 S\n0.303925 0.977018 0.624741 S\n0.090679 0.013145 0.161741 S\n0.112755 0.765962 0.453702 S\n0.909321 0.986855 0.838259 S\n0.887245 0.234038 0.546298 S\n0.327112 0.588907 0.066747 S\n0.903974 0.526446 0.273047 S\n0.096026 0.473554 0.726953 S\n0.495851 0.208716 0.776170 S\n0.567748 0.133231 0.006674 S\n0.211657 0.310808 0.114640 S\n0.292467 0.254657 0.333445 S\n0.500000 0.500000 0.500000 S\n0.432252 0.866769 0.993326 S\n0.696075 0.022982 0.375259 S\n0.672888 0.411093 0.933253 S\n0.707533 0.745343 0.666555 S\n0.788343 0.689192 0.885360 S\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Cu",
"Bi",
"Pb",
"S"
],
"chemical_system": "Bi-Cu-Pb-S",
"density": 6.711397720622206,
"density_atomic": 0.03874146648938546,
"volume": 903.4247583165042,
"volume_molar": 15.54443160185991,
"formula_full": "Cu2 Bi8 Pb6 S19",
"formula_reduced": "Cu2Bi8Pb6S19",
"formula_anonymous": "A2B6C8D19",
"energy": -163.44526756,
"energy_per_atom": -4.669864787428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.88826756,
"band_gap": 0.4416000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.010000Z",
"spacegroup": 2
},
{
"id": "mp-1187234",
"created_at": "2022-09-04T14:40:13.587261Z",
"structure_string": "Sr2 Pr6\n1.0\n3.864927 -6.694249 0.000000\n3.864927 6.694249 0.000000\n0.000000 0.000000 6.124811\nSr Pr\n2 6\ndirect\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n0.160401 0.320801 0.250000 Pr\n0.679199 0.839599 0.250000 Pr\n0.160401 0.839599 0.250000 Pr\n0.839599 0.679199 0.750000 Pr\n0.320801 0.160401 0.750000 Pr\n0.839599 0.160401 0.750000 Pr\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sr",
"Pr"
],
"chemical_system": "Pr-Sr",
"density": 5.347802594117772,
"density_atomic": 0.02524202204780123,
"volume": 316.9318204718413,
"volume_molar": 23.857600427555976,
"formula_full": "Sr2 Pr6",
"formula_reduced": "SrPr3",
"formula_anonymous": "AB3",
"energy": -30.99600867,
"energy_per_atom": -3.87450108375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.99600867,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2764773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.011000Z",
"spacegroup": 194
}
]
}