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=-nelements&page=10141",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=10139",
"results": [
{
"id": "mp-760817",
"created_at": "2022-09-04T14:41:22.170890Z",
"structure_string": "Li24 Ag12 F48\n1.0\n5.330202 0.000000 0.000000\n0.000000 9.980865 0.000000\n0.000000 0.000000 18.914930\nLi Ag F\n24 12 48\ndirect\n0.203412 0.423066 0.891692 Li\n0.203412 0.076934 0.391692 Li\n0.233219 0.725573 0.506786 Li\n0.233219 0.774427 0.006786 Li\n0.232285 0.441328 0.551560 Li\n0.232285 0.058672 0.051560 Li\n0.263860 0.752655 0.833181 Li\n0.263860 0.747345 0.333181 Li\n0.296426 0.770878 0.688717 Li\n0.296426 0.729122 0.188717 Li\n0.298995 0.099210 0.708575 Li\n0.298995 0.400790 0.208575 Li\n0.703412 0.923066 0.608308 Li\n0.703412 0.576934 0.108308 Li\n0.733219 0.225573 0.993214 Li\n0.733219 0.274427 0.493214 Li\n0.732285 0.941328 0.948440 Li\n0.732285 0.558672 0.448440 Li\n0.763860 0.252655 0.666819 Li\n0.763860 0.247345 0.166819 Li\n0.796426 0.270878 0.811283 Li\n0.796426 0.229122 0.311283 Li\n0.798995 0.599210 0.791425 Li\n0.798995 0.900790 0.291425 Li\n0.192173 0.105807 0.555533 Ag\n0.192173 0.394193 0.055533 Ag\n0.284864 0.112278 0.890154 Ag\n0.284864 0.387722 0.390154 Ag\n0.326289 0.443223 0.737065 Ag\n0.326289 0.056777 0.237065 Ag\n0.692173 0.605807 0.944467 Ag\n0.692173 0.894193 0.444467 Ag\n0.784864 0.612278 0.609846 Ag\n0.784864 0.887722 0.109846 Ag\n0.826289 0.556777 0.262935 Ag\n0.826289 0.943223 0.762935 Ag\n0.002750 0.731767 0.744400 F\n0.002750 0.768233 0.244400 F\n0.007959 0.434622 0.801005 F\n0.007959 0.065378 0.301005 F\n0.024989 0.644280 0.886814 F\n0.024989 0.855720 0.386814 F\n0.026999 0.964645 0.653233 F\n0.026999 0.535355 0.153233 F\n0.068541 0.946538 0.984449 F\n0.068541 0.553462 0.484449 F\n0.131701 0.523761 0.640922 F\n0.131701 0.976239 0.140922 F\n0.148939 0.950028 0.827087 F\n0.148939 0.549972 0.327087 F\n0.383793 0.940549 0.508555 F\n0.383793 0.559451 0.008555 F\n0.403919 0.282705 0.949875 F\n0.403919 0.217295 0.449875 F\n0.444286 0.725207 0.597197 F\n0.444286 0.774793 0.097197 F\n0.489453 0.683369 0.763821 F\n0.489453 0.816631 0.263821 F\n0.494104 0.788553 0.924803 F\n0.494104 0.711447 0.424803 F\n0.502750 0.231767 0.755600 F\n0.502750 0.268233 0.255600 F\n0.507959 0.565378 0.198995 F\n0.507959 0.934622 0.698995 F\n0.524989 0.144280 0.613186 F\n0.524989 0.355720 0.113186 F\n0.526999 0.464645 0.846767 F\n0.526999 0.035355 0.346767 F\n0.568541 0.446538 0.515551 F\n0.568541 0.053462 0.015551 F\n0.631701 0.023761 0.859078 F\n0.631701 0.476239 0.359078 F\n0.648939 0.049972 0.172913 F\n0.648939 0.450028 0.672913 F\n0.883793 0.440549 0.991445 F\n0.883793 0.059451 0.491445 F\n0.903919 0.717295 0.050125 F\n0.903919 0.782705 0.550125 F\n0.944286 0.225207 0.902803 F\n0.944286 0.274793 0.402803 F\n0.989453 0.183369 0.736179 F\n0.989453 0.316631 0.236179 F\n0.994104 0.211447 0.075197 F\n0.994104 0.288553 0.575197 F\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Li",
"Ag",
"F"
],
"chemical_system": "Ag-F-Li",
"density": 3.9157653543734896,
"density_atomic": 0.08347620527281721,
"volume": 1006.2747788483068,
"volume_molar": 7.21420043031235,
"formula_full": "Li24 Ag12 F48",
"formula_reduced": "Li2AgF4",
"formula_anonymous": "AB2C4",
"energy": -368.7341627,
"energy_per_atom": -4.389692413095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.5581627000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1519161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.455000Z",
"spacegroup": 33
},
{
"id": "mp-504924",
"created_at": "2022-09-04T14:41:22.175485Z",
"structure_string": "Cs16 Te16 O40\n1.0\n11.167879 0.000000 0.000000\n0.000000 12.270626 0.000000\n0.000000 0.000000 12.307533\nCs Te O\n16 16 40\ndirect\n0.250571 0.247757 0.752662 Cs\n0.787723 0.004114 0.002789 Cs\n0.250571 0.747757 0.747338 Cs\n0.712277 0.004114 0.502789 Cs\n0.749429 0.252243 0.252662 Cs\n0.249429 0.747757 0.247338 Cs\n0.249429 0.247757 0.252662 Cs\n0.287723 0.995886 0.497211 Cs\n0.750571 0.752243 0.747338 Cs\n0.712277 0.504114 0.997211 Cs\n0.212277 0.495886 0.502789 Cs\n0.787723 0.504114 0.497211 Cs\n0.750571 0.252243 0.752662 Cs\n0.212277 0.995886 0.997211 Cs\n0.749429 0.752243 0.247338 Cs\n0.287723 0.495886 0.002789 Cs\n0.503702 0.989030 0.761370 Te\n0.005565 0.737666 0.986157 Te\n0.494435 0.737666 0.486157 Te\n0.003702 0.010970 0.738630 Te\n0.496298 0.510970 0.261370 Te\n0.503702 0.489030 0.738630 Te\n0.005565 0.237666 0.513843 Te\n0.994435 0.762334 0.486157 Te\n0.996298 0.489030 0.238630 Te\n0.505565 0.262334 0.513843 Te\n0.994435 0.262334 0.013843 Te\n0.494435 0.237666 0.013843 Te\n0.505565 0.762334 0.986157 Te\n0.496298 0.010970 0.238630 Te\n0.003702 0.510970 0.761370 Te\n0.996298 0.989030 0.261370 Te\n0.668711 0.005493 0.773298 O\n0.467789 0.891953 0.890981 O\n0.008158 0.384632 0.348943 O\n0.991842 0.615368 0.651057 O\n0.331289 0.494507 0.273298 O\n0.171246 0.727397 0.996897 O\n0.491842 0.384632 0.848943 O\n0.831289 0.005493 0.273298 O\n0.985826 0.848718 0.883137 O\n0.328754 0.727397 0.496897 O\n0.828754 0.272603 0.003103 O\n0.032211 0.391953 0.109019 O\n0.967789 0.108047 0.609019 O\n0.485826 0.151282 0.616863 O\n0.831289 0.505493 0.226702 O\n0.485826 0.651282 0.883137 O\n0.668711 0.505493 0.726702 O\n0.828754 0.772603 0.496897 O\n0.168711 0.494507 0.773298 O\n0.014174 0.151282 0.116863 O\n0.514174 0.348718 0.116863 O\n0.671246 0.272603 0.503103 O\n0.985826 0.348718 0.616863 O\n0.508158 0.115368 0.348943 O\n0.532211 0.108047 0.109019 O\n0.991842 0.115368 0.848943 O\n0.008158 0.884632 0.151057 O\n0.168711 0.994507 0.726702 O\n0.014174 0.651282 0.383137 O\n0.491842 0.884632 0.651057 O\n0.514174 0.848718 0.383137 O\n0.331289 0.994507 0.226702 O\n0.532211 0.608047 0.390981 O\n0.508158 0.615368 0.151057 O\n0.171246 0.227397 0.503103 O\n0.328754 0.227397 0.003103 O\n0.671246 0.772603 0.996897 O\n0.967789 0.608047 0.890981 O\n0.032211 0.891953 0.390981 O\n0.467789 0.391953 0.609019 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cs",
"Te",
"O"
],
"chemical_system": "Cs-O-Te",
"density": 4.733810185304437,
"density_atomic": 0.04268979490447256,
"volume": 1686.5857557084828,
"volume_molar": 14.10674558984369,
"formula_full": "Cs16 Te16 O40",
"formula_reduced": "Cs2Te2O5",
"formula_anonymous": "A2B2C5",
"energy": -388.28952015,
"energy_per_atom": -5.392910002083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.80952015,
"band_gap": 2.6609000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.711000Z",
"spacegroup": 61
},
{
"id": "mp-1104429",
"created_at": "2022-09-04T14:41:22.181007Z",
"structure_string": "Mg2 Al2 H10\n1.0\n2.253869 -6.505984 0.000000\n2.253869 6.505984 0.000000\n0.000000 0.000000 4.273191\nMg Al H\n2 2 10\ndirect\n0.679261 0.320739 0.750000 Mg\n0.320739 0.679261 0.250000 Mg\n0.090917 0.909083 0.250000 Al\n0.909083 0.090917 0.750000 Al\n0.217027 0.401210 0.529603 H\n0.598790 0.782973 0.970397 H\n0.782973 0.598790 0.029603 H\n0.401210 0.217027 0.470397 H\n0.960801 0.350170 0.970518 H\n0.649830 0.039199 0.529482 H\n0.039199 0.649830 0.470518 H\n0.350170 0.960801 0.029482 H\n0.164424 0.164424 0.000000 H\n0.835576 0.835576 0.500000 H\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Al",
"H"
],
"chemical_system": "Al-H-Mg",
"density": 1.4926771401857961,
"density_atomic": 0.11171309236647116,
"volume": 125.32103179163151,
"volume_molar": 5.390720668840286,
"formula_full": "Mg2 Al2 H10",
"formula_reduced": "MgAlH5",
"formula_anonymous": "ABC5",
"energy": -47.34852851,
"energy_per_atom": -3.382037750714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.55852851,
"band_gap": 3.4207,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002747,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.870000Z",
"spacegroup": 20
},
{
"id": "mp-19007",
"created_at": "2022-09-04T14:41:22.181683Z",
"structure_string": "V4 P2 O10\n1.0\n5.086870 0.000000 -2.022006\n-0.803737 5.022972 -2.022006\n-0.008254 -0.009680 7.388895\nV P O\n4 2 10\ndirect\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.875000 0.125000 0.750000 P\n0.125000 0.875000 0.250000 P\n0.375000 0.625000 0.750000 O\n0.625000 0.375000 0.250000 O\n0.191897 0.704811 0.383794 O\n0.821016 0.808103 0.116206 O\n0.295189 0.808103 0.116206 O\n0.808103 0.295189 0.616206 O\n0.191897 0.178984 0.383794 O\n0.704811 0.191897 0.883794 O\n0.178984 0.191897 0.883794 O\n0.808103 0.821016 0.616206 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"P",
"O"
],
"chemical_system": "O-P-V",
"density": 3.748243864607288,
"density_atomic": 0.08483740931305513,
"volume": 188.59604659730994,
"volume_molar": 7.098449621178247,
"formula_full": "V4 P2 O10",
"formula_reduced": "V2PO5",
"formula_anonymous": "AB2C5",
"energy": -138.32795907000002,
"energy_per_atom": -8.645497441875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.65795907,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9948697,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.428000Z",
"spacegroup": 141
},
{
"id": "mp-1238855",
"created_at": "2022-09-04T14:41:22.187828Z",
"structure_string": "K1 Cr2 S4\n1.0\n1.599418 7.989895 0.000000\n-1.599418 7.989895 0.000000\n0.000000 1.404462 5.360914\nK Cr S\n1 2 4\ndirect\n0.500000 0.500000 0.500000 K\n0.753295 0.753295 0.195021 Cr\n0.246705 0.246705 0.804979 Cr\n0.352041 0.352041 0.008443 S\n0.647959 0.647959 0.991557 S\n0.827630 0.827630 0.522431 S\n0.172370 0.172370 0.477569 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"K",
"Cr",
"S"
],
"chemical_system": "Cr-K-S",
"density": 3.2885756466427267,
"density_atomic": 0.05108885303540666,
"volume": 137.01619010997788,
"volume_molar": 11.787582617731523,
"formula_full": "K1 Cr2 S4",
"formula_reduced": "K(CrS2)2",
"formula_anonymous": "AB2C4",
"energy": -44.21485623,
"energy_per_atom": -6.316408032857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.20285623,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.000011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.063000Z",
"spacegroup": 12
},
{
"id": "mp-1229122",
"created_at": "2022-09-04T14:41:22.165888Z",
"structure_string": "Ag2 Hg1 I4\n1.0\n-3.312139 3.312139 6.577737\n3.312139 -3.312139 6.577737\n3.312139 3.312139 -6.577737\nAg Hg I\n2 1 4\ndirect\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Hg\n0.373604 0.876049 0.000000 I\n0.123951 0.123951 0.497555 I\n0.876049 0.373604 0.000000 I\n0.626396 0.626396 0.502445 I\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ag",
"Hg",
"I"
],
"chemical_system": "Ag-Hg-I",
"density": 5.315465129379419,
"density_atomic": 0.024251825507853816,
"volume": 288.6380655234836,
"volume_molar": 24.83170084680745,
"formula_full": "Ag2 Hg1 I4",
"formula_reduced": "Ag2HgI4",
"formula_anonymous": "AB2C4",
"energy": -15.67638289,
"energy_per_atom": -2.23948327,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.16038289,
"band_gap": 1.2763999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.886000Z",
"spacegroup": 121
},
{
"id": "mp-30791",
"created_at": "2022-09-04T14:41:22.169989Z",
"structure_string": "Ho6 Al4 Ni12\n1.0\n-4.441543 4.441543 4.441543\n4.441543 -4.441543 4.441543\n4.441543 4.441543 -4.441543\nHo Al Ni\n6 4 12\ndirect\n0.292845 0.000000 0.292845 Ho\n0.707155 0.000000 0.707155 Ho\n0.707155 0.707155 0.000000 Ho\n0.292845 0.292845 0.000000 Ho\n0.000000 0.707155 0.707155 Ho\n0.000000 0.292845 0.292845 Ho\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.665274 0.334726 0.000000 Ni\n0.665274 0.000000 0.334726 Ni\n0.000000 0.665274 0.334726 Ni\n0.669451 0.334726 0.334726 Ni\n0.330549 0.665274 0.665274 Ni\n0.334726 0.334726 0.669451 Ni\n0.334726 0.000000 0.665274 Ni\n0.665274 0.665274 0.330549 Ni\n0.000000 0.334726 0.665274 Ni\n0.334726 0.669451 0.334726 Ni\n0.334726 0.665274 0.000000 Ni\n0.665274 0.330549 0.665274 Ni\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ho",
"Al",
"Ni"
],
"chemical_system": "Al-Ho-Ni",
"density": 8.536916534437955,
"density_atomic": 0.06277129327035215,
"volume": 350.4786798839294,
"volume_molar": 9.593781562000014,
"formula_full": "Ho6 Al4 Ni12",
"formula_reduced": "Ho3(AlNi3)2",
"formula_anonymous": "A2B3C6",
"energy": -124.55387905,
"energy_per_atom": -5.661539956818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.55387905,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018269,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.524000Z",
"spacegroup": 229
},
{
"id": "mp-1217584",
"created_at": "2022-09-04T14:41:22.169911Z",
"structure_string": "Tb2 Cu2 Ge2\n1.0\n2.150534 -3.724834 0.000000\n2.150534 3.724834 0.000000\n0.000000 0.000000 7.545233\nTb Cu Ge\n2 2 2\ndirect\n0.000000 0.000000 0.237928 Tb\n0.000000 0.000000 0.762072 Tb\n0.333333 0.666667 0.002916 Cu\n0.666667 0.333333 0.997084 Cu\n0.666667 0.333333 0.519873 Ge\n0.333333 0.666667 0.480127 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tb",
"Cu",
"Ge"
],
"chemical_system": "Cu-Ge-Tb",
"density": 8.107913724292684,
"density_atomic": 0.049635838541452176,
"volume": 120.88039965294924,
"volume_molar": 12.132646363918592,
"formula_full": "Tb2 Cu2 Ge2",
"formula_reduced": "TbCuGe",
"formula_anonymous": "ABC",
"energy": -28.96308231,
"energy_per_atom": -4.827180385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.96308231,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.223000Z",
"spacegroup": 164
},
{
"id": "mp-1206439",
"created_at": "2022-09-04T14:41:22.171200Z",
"structure_string": "Th2 Bi1 Te2\n1.0\n3.299206 0.000000 0.000000\n0.000000 3.299206 0.000000\n0.000000 0.000000 17.295076\nTh Bi Te\n2 1 2\ndirect\n0.500000 0.500000 0.187423 Th\n0.500000 0.500000 0.812577 Th\n0.500000 0.500000 0.000000 Bi\n0.500000 0.500000 0.637507 Te\n0.500000 0.500000 0.362493 Te\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Th",
"Bi",
"Te"
],
"chemical_system": "Bi-Te-Th",
"density": 8.187960977190098,
"density_atomic": 0.026560036205868005,
"volume": 188.25275542716813,
"volume_molar": 22.67369183280521,
"formula_full": "Th2 Bi1 Te2",
"formula_reduced": "Th2BiTe2",
"formula_anonymous": "AB2C2",
"energy": -24.79960923,
"energy_per_atom": -4.959921846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.95560923,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0074695,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.575000Z",
"spacegroup": 123
},
{
"id": "mp-865841",
"created_at": "2022-09-04T14:41:22.186388Z",
"structure_string": "Yb1 Pa1 Pt2\n1.0\n0.000000 3.482317 3.482317\n3.482317 0.000000 3.482317\n3.482317 3.482317 0.000000\nYb Pa Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Pa\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Pa",
"Pt"
],
"chemical_system": "Pa-Pt-Yb",
"density": 15.615937779281566,
"density_atomic": 0.04736146053211469,
"volume": 84.4568548997279,
"volume_molar": 12.715276708826428,
"formula_full": "Yb1 Pa1 Pt2",
"formula_reduced": "YbPaPt2",
"formula_anonymous": "ABC2",
"energy": -26.98508736,
"energy_per_atom": -6.74627184,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.98508736,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0458153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.312000Z",
"spacegroup": 225
},
{
"id": "mp-530524",
"created_at": "2022-09-04T14:41:22.186340Z",
"structure_string": "Zr12 Tl4 F60\n1.0\n8.119966 0.000000 0.000000\n-1.399600 8.005993 0.000000\n-2.811152 -3.364718 15.660528\nZr Tl F\n12 4 60\ndirect\n0.248248 0.679983 0.909847 Zr\n0.179152 0.750235 0.660176 Zr\n0.324570 0.179603 0.872653 Zr\n0.251697 0.678288 0.410964 Zr\n0.175597 0.752478 0.162065 Zr\n0.321442 0.176204 0.376268 Zr\n0.250357 0.250630 0.125199 Zr\n0.679428 0.820482 0.625248 Zr\n0.820873 0.249595 0.839039 Zr\n0.749696 0.320623 0.589805 Zr\n0.677858 0.819015 0.123703 Zr\n0.822241 0.252507 0.341060 Zr\n0.249753 0.250122 0.624726 Tl\n0.747484 0.747998 0.874730 Tl\n0.752384 0.750176 0.376206 Tl\n0.749969 0.322037 0.088249 Tl\n0.026668 0.790117 0.894507 F\n0.033394 0.470446 0.872337 F\n0.054688 0.158195 0.842409 F\n0.031022 0.789186 0.392169 F\n0.170742 0.658571 0.774810 F\n0.250327 0.966821 0.766043 F\n0.036890 0.467561 0.378062 F\n0.221440 0.216932 0.996122 F\n0.212279 0.972072 0.605130 F\n0.322939 0.951341 0.921077 F\n0.156502 0.672882 0.525424 F\n0.052563 0.157617 0.335257 F\n0.337198 0.447882 0.914876 F\n0.176632 0.652342 0.274695 F\n0.285174 0.290706 0.764022 F\n0.288942 0.528553 0.643368 F\n0.249943 0.963178 0.269137 F\n0.211136 0.214701 0.485377 F\n0.222219 0.989574 0.112111 F\n0.329732 0.949337 0.423808 F\n0.159794 0.683189 0.028224 F\n0.468148 0.711135 0.854163 F\n0.449891 0.829072 0.671623 F\n0.345490 0.444861 0.407718 F\n0.280268 0.276276 0.255320 F\n0.278213 0.509621 0.140755 F\n0.465560 0.745025 0.516691 F\n0.529508 0.249880 0.974880 F\n0.473903 0.714899 0.356115 F\n0.550109 0.169662 0.821800 F\n0.443619 0.816142 0.170539 F\n0.528087 0.288088 0.644787 F\n0.464051 0.752472 0.014310 F\n0.533672 0.249050 0.483251 F\n0.708072 0.469816 0.855891 F\n0.712157 0.710480 0.735662 F\n0.656653 0.550244 0.585780 F\n0.548426 0.174557 0.328117 F\n0.506038 0.275313 0.144559 F\n0.862842 0.327366 0.970823 F\n0.670307 0.050008 0.578428 F\n0.781037 0.025523 0.893121 F\n0.790491 0.788864 0.515085 F\n0.756720 0.033225 0.732610 F\n0.710824 0.473219 0.359490 F\n0.719956 0.716048 0.237082 F\n0.828646 0.343888 0.724192 F\n0.635767 0.555098 0.086747 F\n0.949902 0.842716 0.664250 F\n0.844533 0.327752 0.475746 F\n0.669009 0.040436 0.077121 F\n0.787362 0.028502 0.393811 F\n0.790367 0.780026 0.013731 F\n0.966156 0.533681 0.624848 F\n0.744186 0.033934 0.233453 F\n0.830569 0.344700 0.230453 F\n0.971396 0.210201 0.606322 F\n0.952414 0.856272 0.163610 F\n0.970438 0.549128 0.125783 F\n0.994242 0.211640 0.112430 F\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Zr",
"Tl",
"F"
],
"chemical_system": "F-Tl-Zr",
"density": 4.978237962575119,
"density_atomic": 0.07465136876624141,
"volume": 1018.0657268051119,
"volume_molar": 8.06701988125275,
"formula_full": "Zr12 Tl4 F60",
"formula_reduced": "Zr3TlF15",
"formula_anonymous": "AB3C15",
"energy": -500.52272381,
"energy_per_atom": -6.585825313289473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.80272381,
"band_gap": 3.4196,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004629,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.842000Z",
"spacegroup": 1
},
{
"id": "mp-1096193",
"created_at": "2022-09-04T14:41:22.199812Z",
"structure_string": "Zr2 Cr1 Tc1\n1.0\n-5.214872 5.701060 8.032812\n5.214872 -5.701060 8.032812\n5.214872 5.701060 -8.032812\nZr Cr Tc\n2 1 1\ndirect\n0.000000 0.284536 0.284536 Zr\n0.000000 0.715464 0.715464 Zr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"Tc"
],
"chemical_system": "Cr-Tc-Zr",
"density": 0.5778842635803584,
"density_atomic": 0.004187290891277672,
"volume": 955.2715834317105,
"volume_molar": 143.8194984863461,
"formula_full": "Zr2 Cr1 Tc1",
"formula_reduced": "Zr2CrTc",
"formula_anonymous": "ABC2",
"energy": -22.8779706,
"energy_per_atom": -5.71949265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.8779706,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9999624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.962000Z",
"spacegroup": 71
}
]
}