HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=4632",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=4630",
"results": [
{
"id": "jvasp-29674",
"created_at": "2022-09-04T14:37:05.925053Z",
"updated_at": "2022-09-04T14:37:05.925079Z",
"structure_string": "Cd10 I20\n1.0\n4.287000 0.000000 -0.000000\n-2.143500 3.712651 0.000000\n-0.000000 -0.000000 68.778080\nCd I\n10 20\ndirect\n0.666667 0.333333 0.224997 Cd\n0.000000 0.000000 0.825004 Cd\n0.000000 0.000000 0.124991 Cd\n0.666667 0.333333 0.424991 Cd\n0.000000 0.000000 0.524972 Cd\n0.666667 0.333333 0.024993 Cd\n0.666667 0.333333 0.624980 Cd\n0.000000 0.000000 0.924979 Cd\n0.000000 0.000000 0.725010 Cd\n0.000000 0.000000 0.324992 Cd\n0.333333 0.666667 0.050217 I\n0.333333 0.666667 0.850218 I\n0.666667 0.333333 0.499780 I\n0.333333 0.666667 0.250221 I\n0.333333 0.666667 0.150217 I\n0.333333 0.666667 0.550198 I\n0.000000 0.000000 0.999798 I\n0.666667 0.333333 0.299797 I\n0.666667 0.333333 0.099799 I\n0.666667 0.333333 0.899784 I\n0.666667 0.333333 0.699809 I\n0.000000 0.000000 0.599787 I\n0.333333 0.666667 0.950205 I\n0.333333 0.666667 0.650208 I\n0.666667 0.333333 0.799800 I\n0.333333 0.666667 0.350217 I\n0.333333 0.666667 0.450216 I\n0.000000 0.000000 0.199802 I\n0.000000 0.000000 0.399798 I\n0.333333 0.666667 0.750226 I\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.555247683567043,
"density_atomic": 0.027405239200246026,
"volume": 1094.681195109973,
"volume_molar": 21.974414147590938,
"formula_full": "Cd10 I20",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0001633333333333,
"spacegroup": 156
},
{
"id": "jvasp-95146",
"created_at": "2022-09-04T14:36:32.139077Z",
"updated_at": "2022-09-04T14:36:32.139105Z",
"structure_string": "Cd10 I20\n1.0\n4.286475 -0.000000 -0.000000\n-2.143237 3.712196 -0.000000\n0.000000 -0.000000 68.800205\nCd I\n10 20\ndirect\n0.333333 0.666668 0.624985 Cd\n0.666666 0.333333 0.425005 Cd\n0.000000 0.000000 0.124991 Cd\n0.000000 0.000000 0.324996 Cd\n0.666666 0.333333 0.024993 Cd\n0.333333 0.666668 0.525012 Cd\n0.000000 0.000000 0.824999 Cd\n0.000000 0.000000 0.924976 Cd\n0.666666 0.333333 0.224996 Cd\n0.666666 0.333333 0.725002 Cd\n0.333333 0.666668 0.050207 I\n0.666666 0.333333 0.550211 I\n0.333333 0.666668 0.850205 I\n0.000000 0.000000 0.699801 I\n0.000000 0.000000 0.999801 I\n0.333333 0.666668 0.250213 I\n0.333333 0.666668 0.150205 I\n0.666666 0.333333 0.299803 I\n0.666666 0.333333 0.799802 I\n0.666666 0.333333 0.899782 I\n0.000000 0.000000 0.199804 I\n0.000000 0.000000 0.599785 I\n0.333333 0.666668 0.350211 I\n0.333333 0.666668 0.750211 I\n0.666666 0.333333 0.099799 I\n0.333333 0.666668 0.950190 I\n0.333333 0.666668 0.450210 I\n0.666666 0.333333 0.650188 I\n0.000000 0.000000 0.399808 I\n0.000000 0.000000 0.499805 I\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.55482215203486,
"density_atomic": 0.02740313996109577,
"volume": 1094.7650540263267,
"volume_molar": 21.976097514918482,
"formula_full": "Cd10 I20",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.00017,
"spacegroup": 156
},
{
"id": "jvasp-29681",
"created_at": "2022-09-04T14:37:56.834774Z",
"updated_at": "2022-09-04T14:37:56.834791Z",
"structure_string": "Cd10 I20\n1.0\n4.287139 -0.000000 0.000000\n-2.143570 3.712772 -0.000000\n0.000000 -0.000000 68.779699\nCd I\n10 20\ndirect\n0.333333 0.666667 0.325016 Cd\n0.333333 0.666667 0.225025 Cd\n0.333333 0.666667 0.724990 Cd\n0.333333 0.666667 0.424968 Cd\n0.000000 0.000000 0.124986 Cd\n0.000000 0.000000 0.624984 Cd\n0.000000 0.000000 0.525010 Cd\n0.000000 0.000000 0.824993 Cd\n0.000000 0.000000 0.924982 Cd\n0.333333 0.666667 0.024979 Cd\n0.666667 0.333333 0.050199 I\n0.666667 0.333333 0.250235 I\n0.000000 0.000000 0.699797 I\n0.000000 0.000000 -0.000213 I\n0.333333 0.666667 0.899787 I\n0.666667 0.333333 0.850205 I\n0.333333 0.666667 0.099792 I\n0.666667 0.333333 0.150207 I\n0.666667 0.333333 0.950201 I\n0.666667 0.333333 0.650205 I\n0.000000 0.000000 0.199824 I\n0.666667 0.333333 0.350224 I\n0.000000 0.000000 0.299815 I\n0.333333 0.666667 0.599790 I\n0.666667 0.333333 0.550222 I\n0.333333 0.666667 0.799795 I\n0.666667 0.333333 0.450189 I\n0.000000 0.000000 0.399775 I\n0.666667 0.333333 0.750209 I\n0.333333 0.666667 0.499809 I\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.554755771410451,
"density_atomic": 0.027402812491108146,
"volume": 1094.7781367235427,
"volume_molar": 21.976360134398995,
"formula_full": "Cd10 I20",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0001433333333333,
"spacegroup": 156
},
{
"id": "jvasp-21017",
"created_at": "2022-09-04T14:38:17.561196Z",
"updated_at": "2022-09-04T14:38:17.561204Z",
"structure_string": "Tb8 P8 S32\n1.0\n9.613210 0.000000 -4.707702\n-2.305417 9.332677 -4.707702\n0.011141 0.014229 12.191775\nTb P S\n8 8 32\ndirect\n0.125000 0.375000 0.250000 Tb\n0.875000 0.625000 0.750000 Tb\n0.625000 0.875000 0.250000 Tb\n0.375000 0.625000 0.750000 Tb\n0.625000 0.375000 0.250000 Tb\n0.125000 0.875000 0.250000 Tb\n0.875000 0.125000 0.750000 Tb\n0.375000 0.125000 0.750000 Tb\n0.287586 0.250000 0.500000 P\n0.787586 0.250000 0.500000 P\n0.750000 0.787587 0.000000 P\n0.250000 0.712414 0.000000 P\n0.712413 0.750000 0.500000 P\n0.212413 0.750000 0.500000 P\n0.250000 0.212414 0.000000 P\n0.750000 0.287587 0.000000 P\n0.909413 0.885102 0.993193 S\n0.165044 0.729484 0.821845 S\n0.090586 0.114898 0.006807 S\n0.391910 0.090587 0.506807 S\n0.114898 0.916221 0.506807 S\n0.108090 0.583780 0.493193 S\n0.409413 0.108090 0.993193 S\n0.907638 0.843199 0.678155 S\n0.385102 0.409414 0.493193 S\n0.916220 0.391910 0.006807 S\n0.583779 0.385102 0.993193 S\n0.770516 0.334956 0.678155 S\n0.843199 0.770517 0.178155 S\n0.334956 0.907639 0.178155 S\n0.608090 0.909414 0.493193 S\n0.885102 0.083780 0.493193 S\n0.416220 0.614898 0.006807 S\n0.590586 0.891910 0.006807 S\n0.891910 0.416221 0.506807 S\n0.614898 0.590587 0.506807 S\n0.343199 0.407639 0.178155 S\n0.083779 0.608091 0.993193 S\n0.270516 0.343199 0.678155 S\n0.665044 0.092361 0.821845 S\n0.156801 0.229484 0.821845 S\n0.229483 0.665044 0.321845 S\n0.092361 0.156801 0.321845 S\n0.656801 0.592362 0.821845 S\n0.729483 0.656801 0.321845 S\n0.592361 0.165044 0.321845 S\n0.407638 0.834956 0.678155 S\n0.834956 0.270516 0.178155 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Tb",
"P",
"S"
],
"chemical_system": "P-S-Tb",
"density": 3.859497849346679,
"density_atomic": 0.04383172779231619,
"volume": 1095.0971457806534,
"volume_molar": 13.739227412011115,
"formula_full": "Tb8 P8 S32",
"formula_reduced": "TbPS4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.028318983333333,
"spacegroup": 142
},
{
"id": "jvasp-82008",
"created_at": "2022-09-04T14:37:13.492159Z",
"updated_at": "2022-09-04T14:37:13.492179Z",
"structure_string": "Hf1 Sc1 Au2\n1.0\n-9.107753 0.000000 -5.258363\n-9.836343 0.127432 6.520320\n-6.374770 9.918238 0.524701\nHf Sc Au\n1 1 2\ndirect\n0.500000 0.000000 -0.000000 Hf\n0.000000 0.000000 0.000000 Sc\n0.751283 0.000000 -0.000000 Au\n0.248716 0.000000 -0.000000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Sc",
"Au"
],
"chemical_system": "Au-Hf-Sc",
"density": 0.9344300040754762,
"density_atomic": 0.0036459086305922145,
"volume": 1097.1201983606127,
"volume_molar": 165.17530662916826,
"formula_full": "Hf1 Sc1 Au2",
"formula_reduced": "HfScAu2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.7871033475,
"spacegroup": 71
},
{
"id": "jvasp-29259",
"created_at": "2022-09-04T14:37:39.478302Z",
"updated_at": "2022-09-04T14:37:39.478316Z",
"structure_string": "Ta12 Br28\n1.0\n9.721299 0.013872 0.000000\n-0.617874 9.701654 -0.000000\n0.000000 -0.000000 11.636146\nTa Br\n12 28\ndirect\n0.546602 0.337296 0.107850 Ta\n0.374084 0.374083 0.911016 Ta\n0.874084 0.874083 0.588984 Ta\n0.625917 0.625916 0.088984 Ta\n0.337296 0.546602 0.107850 Ta\n0.125916 0.125916 0.411016 Ta\n0.046602 0.837295 0.392150 Ta\n0.453398 0.662704 0.892151 Ta\n0.662704 0.453398 0.892151 Ta\n0.837296 0.046602 0.392150 Ta\n0.162705 0.953398 0.607850 Ta\n0.953398 0.162704 0.607850 Ta\n0.719756 0.470091 0.247800 Br\n0.470092 0.719755 0.247800 Br\n0.029908 0.780244 0.747801 Br\n0.219756 0.970091 0.252200 Br\n0.280245 0.529908 0.752200 Br\n0.529908 0.280244 0.752200 Br\n0.970092 0.219755 0.252200 Br\n0.780245 0.029908 0.747801 Br\n0.106720 0.606720 0.250000 Br\n0.743782 0.256217 0.500000 Br\n0.393280 0.893280 0.750000 Br\n0.893280 0.393280 0.750000 Br\n0.606720 0.106720 0.250000 Br\n0.137950 0.388716 0.013473 Br\n0.362050 0.111283 0.513473 Br\n0.888717 0.637949 0.486527 Br\n0.611284 0.862050 0.986527 Br\n0.243783 0.756217 0.000000 Br\n0.862051 0.611283 0.986527 Br\n0.111284 0.362050 0.513473 Br\n0.388717 0.137950 0.013473 Br\n0.358874 0.358874 0.270393 Br\n0.141126 0.141126 0.770393 Br\n0.858874 0.858874 0.229608 Br\n0.641126 0.641126 0.729608 Br\n0.756218 0.243782 0.000000 Br\n0.637950 0.888716 0.486527 Br\n0.256218 0.743782 0.500000 Br\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Ta",
"Br"
],
"chemical_system": "Br-Ta",
"density": 6.670211567403794,
"density_atomic": 0.03644527904180823,
"volume": 1097.5358414491482,
"volume_molar": 16.523788315879532,
"formula_full": "Ta12 Br28",
"formula_reduced": "Ta3Br7",
"formula_anonymous": "A3B7",
"energy_above_hull": 2.2521316335,
"spacegroup": 64
},
{
"id": "jvasp-27801",
"created_at": "2022-09-04T14:37:08.093913Z",
"updated_at": "2022-09-04T14:37:08.093930Z",
"structure_string": "Ta12 Br28\n1.0\n9.721871 0.014116 0.000000\n-0.617668 9.702240 0.000000\n0.000000 0.000000 11.636650\nTa Br\n12 28\ndirect\n0.546616 0.337314 0.107857 Ta\n0.374091 0.374092 0.911043 Ta\n0.874091 0.874092 0.588957 Ta\n0.625908 0.625909 0.088957 Ta\n0.337314 0.546616 0.107857 Ta\n0.125908 0.125909 0.411043 Ta\n0.046616 0.837314 0.392143 Ta\n0.453384 0.662686 0.892143 Ta\n0.662686 0.453384 0.892143 Ta\n0.837314 0.046617 0.392143 Ta\n0.162686 0.953384 0.607857 Ta\n0.953384 0.162686 0.607857 Ta\n0.719784 0.470118 0.247767 Br\n0.470118 0.719784 0.247767 Br\n0.029882 0.780216 0.747767 Br\n0.219784 0.970118 0.252233 Br\n0.280216 0.529882 0.752233 Br\n0.529882 0.280216 0.752233 Br\n0.970118 0.219785 0.252233 Br\n0.780216 0.029882 0.747767 Br\n0.106763 0.606763 0.250000 Br\n0.743789 0.256211 0.500000 Br\n0.393236 0.893237 0.750000 Br\n0.893236 0.393237 0.750000 Br\n0.606763 0.106764 0.250000 Br\n0.137975 0.388728 0.013503 Br\n0.362025 0.111273 0.513503 Br\n0.888727 0.637975 0.486497 Br\n0.611272 0.862025 0.986497 Br\n0.243789 0.756211 0.000000 Br\n0.862025 0.611273 0.986497 Br\n0.111272 0.362025 0.513503 Br\n0.388728 0.137975 0.013503 Br\n0.358903 0.358903 0.270393 Br\n0.141097 0.141097 0.770393 Br\n0.858903 0.858904 0.229607 Br\n0.641097 0.641097 0.729607 Br\n0.756210 0.243790 0.000000 Br\n0.637975 0.888728 0.486497 Br\n0.256210 0.743790 0.500000 Br\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Ta",
"Br"
],
"chemical_system": "Br-Ta",
"density": 6.6691170268747495,
"density_atomic": 0.0364392985965704,
"volume": 1097.715969861306,
"volume_molar": 16.526500212511753,
"formula_full": "Ta12 Br28",
"formula_reduced": "Ta3Br7",
"formula_anonymous": "A3B7",
"energy_above_hull": 2.2521316335,
"spacegroup": 64
},
{
"id": "jvasp-98873",
"created_at": "2022-09-04T14:35:40.992739Z",
"updated_at": "2022-09-04T14:35:40.992754Z",
"structure_string": "Fe4 Te4 S8 N8 Cl20\n1.0\n7.308607 0.000000 -0.946326\n0.000000 12.148112 0.000000\n-0.003109 0.000000 12.377628\nFe Te S N Cl\n4 4 8 8 20\ndirect\n0.727501 0.857004 0.461605 Fe\n0.272500 0.357004 0.038395 Fe\n0.272500 0.142996 0.538395 Fe\n0.727500 0.642995 0.961605 Fe\n0.135034 0.939738 0.261077 Te\n0.864966 0.439738 0.238923 Te\n0.864966 0.060262 0.738923 Te\n0.135034 0.560262 0.761077 Te\n0.378838 0.018712 0.158175 S\n0.705945 0.196730 0.914800 S\n0.705945 0.303269 0.414800 S\n0.621163 0.518712 0.341825 S\n0.294055 0.696730 0.585200 S\n0.378838 0.481288 0.658175 S\n0.621162 0.981288 0.841825 S\n0.294055 0.803269 0.085200 S\n0.596677 0.085985 0.920593 N\n0.156478 0.694342 0.671697 N\n0.156478 0.805658 0.171697 N\n0.843522 0.194342 0.828303 N\n0.843522 0.305658 0.328303 N\n0.403323 0.585985 0.579407 N\n0.403323 0.914015 0.079407 N\n0.596677 0.414015 0.420593 N\n0.266300 0.328468 0.861165 Cl\n0.862006 0.496610 0.648960 Cl\n0.467352 0.796574 0.372536 Cl\n0.945433 0.762529 0.396834 Cl\n0.733700 0.828468 0.638835 Cl\n0.236859 0.968362 0.570570 Cl\n0.763141 0.468362 0.929430 Cl\n0.945433 0.737471 0.896834 Cl\n0.236860 0.531638 0.070570 Cl\n0.763141 0.031638 0.429430 Cl\n0.733701 0.671531 0.138835 Cl\n0.137994 0.503390 0.351040 Cl\n0.862006 0.003390 0.148960 Cl\n0.266300 0.171532 0.361165 Cl\n0.054568 0.262529 0.103165 Cl\n0.054568 0.237471 0.603165 Cl\n0.137994 0.996610 0.851040 Cl\n0.532649 0.203426 0.627463 Cl\n0.467352 0.703426 0.872537 Cl\n0.532649 0.296574 0.127463 Cl\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Fe",
"Te",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-Fe-N-S-Te",
"density": 2.7371589828034075,
"density_atomic": 0.040039254096139267,
"volume": 1098.9215706753798,
"volume_molar": 15.040591779107784,
"formula_full": "Fe4 Te4 S8 N8 Cl20",
"formula_reduced": "FeTeS2N2Cl5",
"formula_anonymous": "ABC2D2E5",
"energy_above_hull": 2.0605109185606065,
"spacegroup": 14
},
{
"id": "jvasp-21022",
"created_at": "2022-09-04T14:37:45.572364Z",
"updated_at": "2022-09-04T14:37:45.572391Z",
"structure_string": "Rb4 Sb12 Se20\n1.0\n0.000000 8.735551 0.093966\n13.020719 0.000000 0.000000\n0.000000 -7.629945 -9.745382\nRb Sb Se\n4 12 20\ndirect\n0.322328 0.750488 0.700197 Rb\n0.677672 0.250487 0.799802 Rb\n0.677672 0.249513 0.299803 Rb\n0.322328 0.749513 0.200197 Rb\n0.735319 0.899398 0.125545 Sb\n0.264681 0.399398 0.374454 Sb\n0.264681 0.100602 0.874454 Sb\n0.134755 0.437312 0.957165 Sb\n0.865245 0.937312 0.542834 Sb\n0.735319 0.600602 0.625545 Sb\n0.134755 0.062688 0.457165 Sb\n0.181220 0.460290 0.677951 Sb\n0.818780 0.960290 0.822049 Sb\n0.818780 0.539710 0.322049 Sb\n0.181220 0.039710 0.177951 Sb\n0.865244 0.562688 0.042835 Sb\n0.897476 0.127014 0.643732 Se\n0.597003 0.982293 0.283877 Se\n0.402997 0.482293 0.216123 Se\n0.370666 0.357731 0.911901 Se\n0.629334 0.857731 0.588098 Se\n0.629333 0.642269 0.088098 Se\n0.370666 0.142269 0.411901 Se\n0.102524 0.627014 0.856268 Se\n0.897476 0.372986 0.143732 Se\n0.178210 0.309278 0.536399 Se\n0.813600 0.408495 0.600243 Se\n0.186400 0.908495 0.899756 Se\n0.186399 0.591505 0.399756 Se\n0.813600 0.091505 0.100243 Se\n0.821790 0.690722 0.463601 Se\n0.178210 0.190722 0.036399 Se\n0.597003 0.517707 0.783877 Se\n0.821790 0.809278 0.963601 Se\n0.102524 0.872986 0.356268 Se\n0.402997 0.017707 0.716123 Se\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"Se"
],
"chemical_system": "Rb-Sb-Se",
"density": 5.1097085417295816,
"density_atomic": 0.032753021984509245,
"volume": 1099.1352192486677,
"volume_molar": 18.386519457191493,
"formula_full": "Rb4 Sb12 Se20",
"formula_reduced": "RbSb3Se5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 1.373477237037037,
"spacegroup": 14
},
{
"id": "jvasp-13998",
"created_at": "2022-09-04T14:36:30.754288Z",
"updated_at": "2022-09-04T14:36:30.754320Z",
"structure_string": "Rb12 As4 Se16\n1.0\n9.648050 -0.000000 0.000000\n0.000000 10.048310 0.000000\n0.000000 0.000000 11.344404\nRb As Se\n12 4 16\ndirect\n0.649028 0.910609 0.250000 Rb\n0.149028 0.589391 0.250000 Rb\n0.850972 0.410609 0.750000 Rb\n0.350972 0.089391 0.750000 Rb\n0.054061 0.807523 0.956969 Rb\n0.554061 0.692477 0.543031 Rb\n0.445939 0.307523 0.043031 Rb\n0.945939 0.192477 0.456969 Rb\n0.945939 0.192477 0.043031 Rb\n0.445939 0.307523 0.456969 Rb\n0.554061 0.692477 0.956969 Rb\n0.054061 0.807523 0.543031 Rb\n0.729040 0.474299 0.250000 As\n0.270960 0.525701 0.750000 As\n0.770960 0.974299 0.750000 As\n0.229040 0.025701 0.250000 As\n0.309083 0.756945 0.750000 Se\n0.809083 0.743055 0.750000 Se\n0.148111 0.469408 0.576099 Se\n0.851889 0.530592 0.076100 Se\n0.351889 0.969408 0.423900 Se\n0.648111 0.030592 0.923900 Se\n0.989261 0.085378 0.750000 Se\n0.489261 0.414622 0.750000 Se\n0.010739 0.914622 0.250000 Se\n0.648111 0.030592 0.576099 Se\n0.148111 0.469408 0.923900 Se\n0.851889 0.530592 0.423900 Se\n0.351889 0.969408 0.076100 Se\n0.690917 0.243055 0.250000 Se\n0.510739 0.585378 0.250000 Se\n0.190917 0.256945 0.250000 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Rb",
"As",
"Se"
],
"chemical_system": "As-Rb-Se",
"density": 3.9084976546357804,
"density_atomic": 0.029096163166401894,
"volume": 1099.8013661454595,
"volume_molar": 20.697370734275797,
"formula_full": "Rb12 As4 Se16",
"formula_reduced": "Rb3AsSe4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.6295844020833333,
"spacegroup": 62
},
{
"id": "jvasp-99143",
"created_at": "2022-09-04T14:36:18.837899Z",
"updated_at": "2022-09-04T14:36:18.837919Z",
"structure_string": "K12 Sb4 Te12\n1.0\n10.322702 -0.000000 0.000000\n0.000000 10.322702 -0.000000\n-0.000000 0.000000 10.322702\nK Sb Te\n12 4 12\ndirect\n0.576367 0.576367 0.576367 K\n0.923632 0.423632 0.076367 K\n0.076367 0.923632 0.423632 K\n0.423632 0.076367 0.923632 K\n0.327109 0.327109 0.327109 K\n0.172891 0.672891 0.827109 K\n0.827109 0.172891 0.672891 K\n0.672891 0.827109 0.172891 K\n0.817538 0.817538 0.817538 K\n0.682462 0.182462 0.317538 K\n0.317538 0.682462 0.182462 K\n0.182462 0.317538 0.682462 K\n0.966681 0.533319 0.466681 Sb\n0.533319 0.466681 0.966681 Sb\n0.466681 0.966681 0.533319 Sb\n0.033319 0.033319 0.033319 Sb\n0.227401 0.615540 0.501102 Te\n0.501102 0.227401 0.615540 Te\n0.615540 0.501102 0.227401 Te\n0.884459 0.498897 0.727401 Te\n0.001103 0.272599 0.384459 Te\n0.384459 0.001103 0.272599 Te\n-0.001103 0.772599 0.115540 Te\n0.498897 0.727401 0.884459 Te\n0.115540 -0.001103 0.772599 Te\n0.727401 0.884459 0.498897 Te\n0.772599 0.115540 -0.001103 Te\n0.272599 0.384459 0.001103 Te\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Sb",
"Te"
],
"chemical_system": "K-Sb-Te",
"density": 3.7550694973778027,
"density_atomic": 0.02545527897138776,
"volume": 1099.9683025070185,
"volume_molar": 23.657728390126877,
"formula_full": "K12 Sb4 Te12",
"formula_reduced": "K3SbTe3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.1348247714285715,
"spacegroup": 198
},
{
"id": "jvasp-96946",
"created_at": "2022-09-04T14:36:31.062046Z",
"updated_at": "2022-09-04T14:36:31.062072Z",
"structure_string": "Ba4 Li8 Ti24 O56\n1.0\n10.093503 0.004226 0.000000\n-3.706096 9.388486 -0.000000\n0.000000 0.000000 11.619882\nBa Li Ti O\n4 8 24 56\ndirect\n0.855088 0.855089 0.379551 Ba\n0.355088 0.355089 0.120449 Ba\n0.644911 0.644912 0.879551 Ba\n0.144911 0.144912 0.620449 Ba\n0.065546 0.444796 0.620732 Li\n0.565546 0.944796 0.879267 Li\n0.944795 0.565547 0.879267 Li\n0.055204 0.434454 0.120732 Li\n0.444795 0.065547 0.620732 Li\n0.934453 0.555205 0.379268 Li\n0.434453 0.055205 0.120732 Li\n0.555204 0.934454 0.379268 Li\n0.493844 0.274920 0.386040 Ti\n0.737536 0.262464 0.000000 Ti\n0.518933 0.740882 0.142946 Ti\n0.742911 0.242912 0.250000 Ti\n0.225080 0.006156 0.886040 Ti\n0.240881 0.018933 0.357054 Ti\n0.762464 0.237537 0.500000 Ti\n0.006156 0.225080 0.886040 Ti\n0.759118 0.981067 0.642946 Ti\n0.274920 0.493844 0.386040 Ti\n0.774920 0.993845 0.113960 Ti\n0.506156 0.725080 0.613960 Ti\n0.237536 0.762464 0.500000 Ti\n0.481067 0.259119 0.857054 Ti\n0.018933 0.240881 0.357054 Ti\n0.242911 0.742912 0.250000 Ti\n0.981066 0.759119 0.642946 Ti\n0.725080 0.506156 0.613960 Ti\n0.262464 0.737537 0.000000 Ti\n0.259119 0.481067 0.857054 Ti\n0.257088 0.757089 0.750000 Ti\n0.740881 0.518934 0.142946 Ti\n0.993844 0.774921 0.113960 Ti\n0.757088 0.257089 0.750000 Ti\n0.869673 0.133737 0.751534 O\n0.121234 0.651677 0.627768 O\n0.369673 0.633737 0.748466 O\n0.859089 0.629746 0.740951 O\n0.145559 0.623905 0.378011 O\n0.136556 0.364750 0.980918 O\n0.096016 0.096016 0.869905 O\n0.403984 0.403985 0.369905 O\n0.866124 0.133876 0.000000 O\n0.354441 0.876096 0.878011 O\n0.876095 0.354441 0.878011 O\n0.126992 0.873008 0.500000 O\n0.097485 0.097485 0.372632 O\n0.363444 0.135250 0.480918 O\n0.854441 0.376096 0.621988 O\n0.870254 0.640911 0.240951 O\n0.402514 0.402515 0.872632 O\n0.133875 0.866125 0.000000 O\n0.366263 0.630328 0.251534 O\n0.902514 0.902515 0.627367 O\n0.370255 0.140911 0.259049 O\n0.130327 0.866264 0.248466 O\n0.878766 0.348324 0.372232 O\n0.636556 0.864751 0.519082 O\n0.378766 0.848324 0.127768 O\n0.373008 0.626992 0.000000 O\n0.635250 0.863445 0.019082 O\n0.376095 0.854441 0.621988 O\n0.864750 0.636557 0.519082 O\n0.348323 0.878767 0.372232 O\n0.597485 0.597486 0.127368 O\n0.633875 0.366125 0.500000 O\n0.151676 0.621234 0.872232 O\n0.629745 0.859090 0.740951 O\n0.364750 0.136556 0.980918 O\n0.633736 0.369673 0.748466 O\n0.645559 0.123905 0.121988 O\n0.596015 0.596016 0.630094 O\n0.129745 0.359090 0.759049 O\n0.903984 0.903985 0.130094 O\n0.135250 0.363444 0.480918 O\n0.133736 0.869673 0.751534 O\n0.866264 0.130328 0.248466 O\n0.630327 0.366264 0.251534 O\n0.366124 0.633876 0.500000 O\n0.140910 0.370255 0.259049 O\n0.640910 0.870255 0.240951 O\n0.863444 0.635251 0.019082 O\n0.873008 0.126992 0.500000 O\n0.123904 0.645559 0.121988 O\n0.626992 0.373008 0.000000 O\n0.651676 0.121234 0.627768 O\n0.621234 0.151677 0.872232 O\n0.359089 0.129746 0.759049 O\n0.848323 0.378767 0.127768 O\n0.623904 0.145559 0.378011 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Ti",
"O"
],
"chemical_system": "Ba-Li-O-Ti",
"density": 3.995030944866036,
"density_atomic": 0.08353661203528248,
"volume": 1101.3135170138685,
"volume_molar": 7.208983717769752,
"formula_full": "Ba4 Li8 Ti24 O56",
"formula_reduced": "BaLi2Ti6O14",
"formula_anonymous": "AB2C6D14",
"energy_above_hull": 3.0641206508695653,
"spacegroup": 64
}
]
}