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=formation_energy_per_atom&page=104",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=102",
"results": [
{
"id": "mp-2604",
"created_at": "2022-09-04T14:44:58.112083Z",
"structure_string": "Mg4 Te8\n1.0\n7.108897 0.000000 0.000000\n0.000000 7.108897 0.000000\n0.000000 0.000000 7.108897\nMg Te\n4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.386685 0.386685 0.386685 Te\n0.113315 0.613315 0.886685 Te\n0.886685 0.113315 0.613315 Te\n0.613315 0.886685 0.113315 Te\n0.613315 0.613315 0.613315 Te\n0.886685 0.386685 0.113315 Te\n0.113315 0.886685 0.386685 Te\n0.386685 0.113315 0.886685 Te\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Te"
],
"chemical_system": "Mg-Te",
"density": 5.1676370653038575,
"density_atomic": 0.0334021621952462,
"volume": 359.25818005002805,
"volume_molar": 18.029194412022438,
"formula_full": "Mg4 Te8",
"formula_reduced": "MgTe2",
"formula_anonymous": "AB2",
"energy": -41.86133835,
"energy_per_atom": -3.4884448624999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.48533835,
"band_gap": 1.4961000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.485000Z",
"spacegroup": 205
},
{
"id": "mp-757054",
"created_at": "2022-09-04T14:44:57.483527Z",
"structure_string": "Li4 Cr4 P4 O20\n1.0\n11.853191 0.000000 0.000000\n0.000000 5.567804 0.000000\n0.000000 0.641591 5.736423\nLi Cr P O\n4 4 4 20\ndirect\n0.258108 0.822176 0.652963 Li\n0.241892 0.822176 0.152963 Li\n0.758108 0.177824 0.847037 Li\n0.741892 0.177824 0.347037 Li\n0.580631 0.817701 0.571274 Cr\n0.919369 0.817701 0.071274 Cr\n0.080631 0.182299 0.928726 Cr\n0.419369 0.182299 0.428726 Cr\n0.845185 0.642047 0.590697 P\n0.654815 0.642047 0.090697 P\n0.345185 0.357953 0.909303 P\n0.154815 0.357953 0.409303 P\n0.568965 0.735336 0.892800 O\n0.750711 0.836868 0.599109 O\n0.416580 0.874597 0.526014 O\n0.931035 0.735336 0.392800 O\n0.749289 0.836868 0.099109 O\n0.083420 0.874597 0.026014 O\n0.301053 0.608086 0.936525 O\n0.917319 0.636391 0.820023 O\n0.417319 0.363609 0.679977 O\n0.198947 0.608086 0.436525 O\n0.801053 0.391914 0.563475 O\n0.582681 0.636391 0.320023 O\n0.082681 0.363609 0.179977 O\n0.698947 0.391914 0.063475 O\n0.916580 0.125403 0.973986 O\n0.250711 0.163132 0.900891 O\n0.068965 0.264664 0.607200 O\n0.583420 0.125403 0.473986 O\n0.249289 0.163132 0.400891 O\n0.431035 0.264664 0.107200 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.9810013600376517,
"density_atomic": 0.08452585814823332,
"volume": 378.58237350139024,
"volume_molar": 7.1246135702508315,
"formula_full": "Li4 Cr4 P4 O20",
"formula_reduced": "LiCrPO5",
"formula_anonymous": "ABCD5",
"energy": -244.13029959,
"energy_per_atom": -7.6290718621875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.39429959,
"band_gap": 0.4401000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.062000Z",
"spacegroup": 14
},
{
"id": "mp-1018100",
"created_at": "2022-09-04T14:44:57.485969Z",
"structure_string": "Al2 Sb2\n1.0\n2.200212 -3.810879 0.000000\n2.200212 3.810879 0.000000\n0.000000 0.000000 7.220631\nAl Sb\n2 2\ndirect\n0.666667 0.333333 0.499921 Al\n0.333333 0.666667 0.999921 Al\n0.666667 0.333333 0.875179 Sb\n0.333333 0.666667 0.375179 Sb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Al",
"Sb"
],
"chemical_system": "Al-Sb",
"density": 4.079590077867842,
"density_atomic": 0.03303430357350039,
"volume": 121.08625178369854,
"volume_molar": 18.229961308555843,
"formula_full": "Al2 Sb2",
"formula_reduced": "AlSb",
"formula_anonymous": "AB",
"energy": -16.73797007,
"energy_per_atom": -4.1844925175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.35397007,
"band_gap": 0.9179000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.345000Z",
"spacegroup": 186
},
{
"id": "mp-778123",
"created_at": "2022-09-04T14:44:57.486715Z",
"structure_string": "Li4 Mn6 P8 H8 O32\n1.0\n8.248561 0.000000 0.000000\n0.000000 8.903959 0.000000\n0.000000 1.515363 9.100769\nLi Mn P H O\n4 6 8 8 32\ndirect\n0.330408 0.016485 0.027977 Li\n0.169592 0.016485 0.527977 Li\n0.830408 0.983515 0.472023 Li\n0.669592 0.983515 0.972023 Li\n0.500000 0.500000 0.000000 Mn\n0.139079 0.651126 0.005278 Mn\n0.639079 0.348874 0.494722 Mn\n0.000000 0.500000 0.500000 Mn\n0.360921 0.651126 0.505278 Mn\n0.860921 0.348874 0.994722 Mn\n0.565520 0.175090 0.227145 P\n0.803309 0.617426 0.204476 P\n0.303309 0.382574 0.295524 P\n0.065520 0.824910 0.272855 P\n0.934480 0.175090 0.727145 P\n0.696691 0.617426 0.704476 P\n0.196691 0.382574 0.795524 P\n0.434480 0.824910 0.772855 P\n0.999893 0.110704 0.217201 H\n0.040960 0.276146 0.234021 H\n0.540960 0.723854 0.265979 H\n0.499893 0.889296 0.282799 H\n0.500107 0.110704 0.717201 H\n0.459040 0.276146 0.734021 H\n0.959040 0.723854 0.765979 H\n0.000107 0.889296 0.782799 H\n0.633796 0.313941 0.123351 O\n0.002764 0.214493 0.159024 O\n0.926028 0.547998 0.110251 O\n0.539413 0.040205 0.144699 O\n0.290805 0.480340 0.142159 O\n0.640492 0.658089 0.130007 O\n0.161869 0.860734 0.128866 O\n0.380332 0.217612 0.271161 O\n0.880332 0.782388 0.228839 O\n0.661869 0.139266 0.371134 O\n0.140492 0.341911 0.369993 O\n0.790805 0.519660 0.357841 O\n0.039413 0.959795 0.355301 O\n0.426028 0.452002 0.389749 O\n0.502764 0.785507 0.340976 O\n0.133796 0.686059 0.376649 O\n0.866204 0.313941 0.623351 O\n0.497236 0.214493 0.659024 O\n0.573972 0.547998 0.610251 O\n0.960587 0.040205 0.644699 O\n0.209195 0.480340 0.642159 O\n0.859508 0.658089 0.630007 O\n0.338131 0.860734 0.628866 O\n0.119668 0.217612 0.771161 O\n0.619668 0.782388 0.728839 O\n0.838131 0.139266 0.871134 O\n0.359508 0.341911 0.869993 O\n0.709195 0.519660 0.857841 O\n0.460587 0.959795 0.855301 O\n0.073972 0.452002 0.889749 O\n0.997236 0.785507 0.840976 O\n0.366204 0.686059 0.876649 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.795436862842482,
"density_atomic": 0.08677378881625436,
"volume": 668.4046045611358,
"volume_molar": 6.940045884998789,
"formula_full": "Li4 Mn6 P8 H8 O32",
"formula_reduced": "Li2Mn3P4(HO4)4",
"formula_anonymous": "A2B3C4D4E16",
"energy": -426.32134647,
"energy_per_atom": -7.350368042586206,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -394.32934647,
"band_gap": 3.6289,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0001959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.827000Z",
"spacegroup": 14
},
{
"id": "mp-1214420",
"created_at": "2022-09-04T14:44:57.550939Z",
"structure_string": "Ba2 Hf2 F12\n1.0\n3.849481 -5.729462 0.000000\n3.849481 5.729462 0.000000\n0.000000 0.000000 5.601027\nBa Hf F\n2 2 12\ndirect\n0.250000 0.750000 0.445557 Ba\n0.750000 0.250000 0.554443 Ba\n0.750000 0.750000 0.000000 Hf\n0.250000 0.250000 0.000000 Hf\n0.682752 0.930662 0.247624 F\n0.317248 0.069338 0.752376 F\n0.817248 0.569338 0.247624 F\n0.569338 0.817248 0.752376 F\n0.182752 0.430662 0.752376 F\n0.430662 0.182752 0.247624 F\n0.930662 0.682752 0.752376 F\n0.069338 0.317248 0.247624 F\n0.430129 0.569871 0.147753 F\n0.569871 0.430129 0.852247 F\n0.069871 0.930129 0.147753 F\n0.930129 0.069871 0.852247 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Hf",
"F"
],
"chemical_system": "Ba-F-Hf",
"density": 5.777491502000077,
"density_atomic": 0.06475991901960534,
"volume": 247.06639912808075,
"volume_molar": 9.299178953847772,
"formula_full": "Ba2 Hf2 F12",
"formula_reduced": "BaHfF6",
"formula_anonymous": "ABC6",
"energy": -114.08148853,
"energy_per_atom": -7.130093033125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.53748853,
"band_gap": 7.123200000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.54e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.644000Z",
"spacegroup": 67
},
{
"id": "mp-754082",
"created_at": "2022-09-04T14:44:57.562685Z",
"structure_string": "Li6 Mn2 O1 F11\n1.0\n5.077578 0.013114 0.013694\n-2.522241 1.569546 4.663122\n2.532245 -7.219958 4.475742\nLi Mn O F\n6 2 1 11\ndirect\n0.139439 0.344996 0.063662 Li\n0.360882 0.407371 0.694307 Li\n0.639302 0.600013 0.330500 Li\n0.858214 0.143976 0.402964 Li\n0.816840 0.606759 0.941229 Li\n0.624945 0.124635 0.832287 Li\n0.169904 0.901761 0.567778 Mn\n0.336942 0.858674 0.180466 Mn\n0.410203 0.872219 0.379893 O\n0.066412 0.023645 0.222566 F\n0.091603 0.573755 0.690251 F\n0.549213 0.636906 0.137575 F\n0.238230 0.249703 0.473781 F\n0.253626 0.789307 0.983066 F\n0.787403 0.725438 0.533461 F\n0.751822 0.214275 0.024720 F\n0.458275 0.381802 0.874053 F\n0.539360 0.102430 0.614833 F\n0.929833 0.465984 0.278518 F\n0.959880 0.970777 0.764831 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.0185838008617165,
"density_atomic": 0.09656386207007389,
"volume": 207.11681959744442,
"volume_molar": 6.236433206896685,
"formula_full": "Li6 Mn2 O1 F11",
"formula_reduced": "Li6Mn2OF11",
"formula_anonymous": "AB2C6D11",
"energy": -113.63209509,
"energy_per_atom": -5.6816047545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.52709509,
"band_gap": 1.1246,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.005000Z",
"spacegroup": 1
},
{
"id": "mp-1221870",
"created_at": "2022-09-04T14:44:57.590887Z",
"structure_string": "Mn8 Fe4 Sb6\n1.0\n3.973737 0.000000 0.000000\n0.000000 3.973737 0.000000\n0.000000 0.000000 18.782318\nMn Fe Sb\n8 4 6\ndirect\n0.000000 0.000000 0.331950 Mn\n0.000000 0.000000 0.668050 Mn\n0.000000 0.500000 0.085809 Mn\n0.000000 0.500000 0.426666 Mn\n0.000000 0.500000 0.762290 Mn\n0.500000 0.000000 0.237710 Mn\n0.500000 0.000000 0.573334 Mn\n0.500000 0.000000 0.914191 Mn\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.331933 Fe\n0.500000 0.500000 0.668067 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.235787 Sb\n0.000000 0.500000 0.571813 Sb\n0.000000 0.500000 0.909848 Sb\n0.500000 0.000000 0.090152 Sb\n0.500000 0.000000 0.428187 Sb\n0.500000 0.000000 0.764213 Sb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"Sb"
],
"chemical_system": "Fe-Mn-Sb",
"density": 7.801736893608496,
"density_atomic": 0.060691109311072446,
"volume": 296.5838028720311,
"volume_molar": 9.92260782239702,
"formula_full": "Mn8 Fe4 Sb6",
"formula_reduced": "Mn4Fe2Sb3",
"formula_anonymous": "A2B3C4",
"energy": -131.652142,
"energy_per_atom": -7.314007888888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.500142,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.3177285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.429000Z",
"spacegroup": 115
},
{
"id": "mp-1096810",
"created_at": "2022-09-04T14:44:57.629038Z",
"structure_string": "Al2 Zn1 S4\n1.0\n-2.671891 2.671891 5.214401\n2.671891 -2.671891 5.214401\n2.671891 2.671891 -5.214401\nAl Zn S\n2 1 4\ndirect\n0.500000 0.500000 0.000000 Al\n0.250000 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 Zn\n0.126615 0.128879 0.515436 S\n0.613443 0.611178 0.484564 S\n0.388822 0.873385 0.002265 S\n0.871121 0.386557 0.997735 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Al",
"Zn",
"S"
],
"chemical_system": "Al-S-Zn",
"density": 2.761557600730076,
"density_atomic": 0.04701063831295148,
"volume": 148.9024665736456,
"volume_molar": 12.810165903109837,
"formula_full": "Al2 Zn1 S4",
"formula_reduced": "Al2ZnS4",
"formula_anonymous": "AB2C4",
"energy": -34.37228986,
"energy_per_atom": -4.910327122857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.36028986,
"band_gap": 3.0979,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.709000Z",
"spacegroup": 82
},
{
"id": "mp-1186052",
"created_at": "2022-09-04T14:44:57.630315Z",
"structure_string": "Na3 Mn1\n1.0\n-2.383575 2.383575 5.113191\n2.383575 -2.383575 5.113191\n2.383575 2.383575 -5.113191\nNa Mn\n3 1\ndirect\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Mn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Mn"
],
"chemical_system": "Mn-Na",
"density": 1.770665500885589,
"density_atomic": 0.03442312871509133,
"volume": 116.20094248569488,
"volume_molar": 17.494460802337972,
"formula_full": "Na3 Mn1",
"formula_reduced": "Na3Mn",
"formula_anonymous": "AB3",
"energy": -11.04511903,
"energy_per_atom": -2.7612797575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.04511903,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3837669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.676000Z",
"spacegroup": 139
},
{
"id": "mp-1103709",
"created_at": "2022-09-04T14:44:57.665477Z",
"structure_string": "Rb4 Cd2 I4 Br4\n1.0\n4.303074 -6.098248 0.000000\n4.303074 6.098248 0.000000\n0.000000 0.000000 12.010118\nRb Cd I Br\n4 2 4 4\ndirect\n0.612554 0.612554 0.500000 Rb\n0.612554 0.612554 0.000000 Rb\n0.250159 0.894007 0.250000 Rb\n0.894007 0.250159 0.750000 Rb\n0.847388 0.298901 0.250000 Cd\n0.298901 0.847388 0.750000 Cd\n0.050327 0.473329 0.441468 I\n0.473329 0.050327 0.558532 I\n0.050327 0.473329 0.058532 I\n0.473329 0.050327 0.941468 I\n0.516980 0.362034 0.250000 Br\n0.362034 0.516980 0.750000 Br\n0.771061 0.925049 0.250000 Br\n0.925049 0.771061 0.750000 Br\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Rb",
"Cd",
"I",
"Br"
],
"chemical_system": "Br-Cd-I-Rb",
"density": 3.672214033491801,
"density_atomic": 0.02221093641817206,
"volume": 630.3201151188648,
"volume_molar": 27.113403265037203,
"formula_full": "Rb4 Cd2 I4 Br4",
"formula_reduced": "Rb2Cd(IBr)2",
"formula_anonymous": "AB2C2D2",
"energy": -40.01194395,
"energy_per_atom": -2.8579959964285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.35994395,
"band_gap": 3.1710000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.002826,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.674000Z",
"spacegroup": 40
},
{
"id": "mp-1330388",
"created_at": "2022-09-04T14:44:57.513424Z",
"structure_string": "Zn4 Sn8 O16\n1.0\n3.288393 0.000000 0.000000\n0.000000 10.011305 0.000000\n0.000000 0.000000 11.727791\nZn Sn O\n4 8 16\ndirect\n0.750000 0.740889 0.346034 Zn\n0.250000 0.259111 0.653966 Zn\n0.750000 0.240889 0.153966 Zn\n0.250000 0.759111 0.846034 Zn\n0.250000 0.916160 0.105759 Sn\n0.750000 0.583840 0.605759 Sn\n0.250000 0.416160 0.394241 Sn\n0.750000 0.083840 0.894241 Sn\n0.750000 0.065612 0.385527 Sn\n0.250000 0.934388 0.614473 Sn\n0.750000 0.565612 0.114473 Sn\n0.250000 0.434388 0.885527 Sn\n0.250000 0.433546 0.073143 O\n0.750000 0.566454 0.926857 O\n0.250000 0.933546 0.426857 O\n0.750000 0.066454 0.573143 O\n0.250000 0.531285 0.716744 O\n0.750000 0.468715 0.283256 O\n0.250000 0.031285 0.783256 O\n0.750000 0.968715 0.216744 O\n0.250000 0.109513 0.009757 O\n0.750000 0.890487 0.990243 O\n0.250000 0.609513 0.490243 O\n0.750000 0.390487 0.509757 O\n0.750000 0.297829 0.867479 O\n0.250000 0.702171 0.132521 O\n0.250000 0.202171 0.367479 O\n0.750000 0.797829 0.632521 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"Sn",
"O"
],
"chemical_system": "O-Sn-Zn",
"density": 6.310725411072043,
"density_atomic": 0.07252160480025896,
"volume": 386.0918422464366,
"volume_molar": 8.30392650105627,
"formula_full": "Zn4 Sn8 O16",
"formula_reduced": "Zn(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -157.79953242,
"energy_per_atom": -5.635697586428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.80753242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.385000Z",
"spacegroup": 62
},
{
"id": "mp-1219556",
"created_at": "2022-09-04T14:44:50.938869Z",
"structure_string": "Sb8 Te16 Pd12\n1.0\n6.666125 0.000000 0.000000\n0.021308 6.671508 0.000000\n0.160228 0.064752 19.974898\nSb Te Pd\n8 16 12\ndirect\n0.369212 0.874090 0.709876 Sb\n0.368904 0.873500 0.376922 Sb\n0.367853 0.872048 0.042820 Sb\n0.129687 0.369890 0.957508 Sb\n0.130643 0.368769 0.624544 Sb\n0.132745 0.370677 0.291464 Sb\n0.873976 0.129889 0.789682 Sb\n0.873557 0.131836 0.456356 Sb\n0.872423 0.131890 0.122653 Te\n0.631102 0.631729 0.876528 Te\n0.630799 0.631233 0.543735 Te\n0.629724 0.631743 0.210779 Te\n0.622729 0.123650 0.957713 Te\n0.624756 0.124030 0.624916 Te\n0.623655 0.122956 0.291872 Te\n0.874498 0.623839 0.708124 Te\n0.875751 0.623213 0.374769 Te\n0.873152 0.622778 0.041249 Te\n0.123536 0.874258 0.874754 Te\n0.122253 0.875845 0.541198 Te\n0.125247 0.871004 0.208382 Te\n0.374065 0.373367 0.791595 Te\n0.373043 0.372501 0.457905 Te\n0.374555 0.372181 0.123941 Te\n0.002431 0.495840 0.833434 Pd\n0.001614 0.496457 0.500611 Pd\n0.004575 0.499887 0.167694 Pd\n0.500389 0.001510 0.831738 Pd\n0.500666 0.002255 0.499055 Pd\n0.497202 0.000095 0.165573 Pd\n0.495963 0.500861 0.667401 Pd\n0.496977 0.500771 0.334345 Pd\n0.495306 0.501242 0.000014 Pd\n0.002314 0.000764 0.999696 Pd\n0.002378 0.001700 0.667530 Pd\n0.002322 0.001703 0.333627 Pd\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sb",
"Te",
"Pd"
],
"chemical_system": "Pd-Sb-Te",
"density": 8.024160829685211,
"density_atomic": 0.040524761375116757,
"volume": 888.3457614164984,
"volume_molar": 14.860397829998696,
"formula_full": "Sb8 Te16 Pd12",
"formula_reduced": "Sb2Te4Pd3",
"formula_anonymous": "A2B3C4",
"energy": -164.61002129000002,
"energy_per_atom": -4.57250059138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.85802129,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.712000Z",
"spacegroup": 1
}
]
}