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=14",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=12",
"results": [
{
"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-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-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-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-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-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-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-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-29684",
"created_at": "2022-09-04T14:37:51.346429Z",
"updated_at": "2022-09-04T14:37:51.346455Z",
"structure_string": "Cd10 I20\n1.0\n4.287242 0.000000 -0.000000\n-2.143621 3.712861 0.000000\n-0.000000 -0.000000 68.763770\nCd I\n10 20\ndirect\n0.000000 0.000000 0.924982 Cd\n0.000000 0.000000 0.825006 Cd\n0.000000 0.000000 0.125003 Cd\n0.000000 0.000000 0.524979 Cd\n0.000000 0.000000 0.324997 Cd\n0.000000 0.000000 0.624998 Cd\n0.666667 0.333333 0.024987 Cd\n0.000000 0.000000 0.424989 Cd\n0.000000 0.000000 0.725020 Cd\n0.000000 0.000000 0.225016 Cd\n0.333333 0.666667 0.550191 I\n0.333333 0.666667 0.650211 I\n0.333333 0.666667 0.850217 I\n0.666667 0.333333 0.499773 I\n0.333333 0.666667 0.250226 I\n0.666667 0.333333 0.399782 I\n0.333333 0.666667 0.150216 I\n0.666667 0.333333 0.299788 I\n0.000000 0.000000 0.999787 I\n0.333333 0.666667 0.950203 I\n0.333333 0.666667 0.050207 I\n0.666667 0.333333 0.799797 I\n0.666667 0.333333 0.699811 I\n0.666667 0.333333 0.199808 I\n0.666667 0.333333 0.899780 I\n0.666667 0.333333 0.099796 I\n0.333333 0.666667 0.350209 I\n0.333333 0.666667 0.450201 I\n0.666667 0.333333 0.599788 I\n0.333333 0.666667 0.750230 I\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.5557758584475545,
"density_atomic": 0.027407844801249703,
"volume": 1094.577126277076,
"volume_molar": 21.972325090389493,
"formula_full": "Cd10 I20",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0001733333333333,
"spacegroup": 156
},
{
"id": "jvasp-29680",
"created_at": "2022-09-04T14:37:58.306945Z",
"updated_at": "2022-09-04T14:37:58.306967Z",
"structure_string": "Cd10 I20\n1.0\n4.287240 -0.000000 0.000000\n-2.143621 3.712859 -0.000000\n0.000000 0.000000 68.762433\nCd I\n10 20\ndirect\n0.666667 0.333333 0.325003 Cd\n-0.000000 -0.000000 0.824974 Cd\n-0.000000 -0.000000 0.625005 Cd\n0.666667 0.333333 0.424999 Cd\n-0.000000 -0.000000 0.525014 Cd\n0.666667 0.333333 0.925008 Cd\n0.666667 0.333333 0.225005 Cd\n0.666667 0.333333 0.024986 Cd\n-0.000000 -0.000000 0.724969 Cd\n0.666667 0.333333 0.125009 Cd\n0.333333 0.666667 0.050200 I\n0.333333 0.666667 0.150222 I\n0.666667 0.333333 0.499808 I\n0.333333 0.666667 0.250217 I\n0.333333 0.666667 0.850197 I\n0.333333 0.666667 0.550228 I\n-0.000000 -0.000000 0.999778 I\n0.666667 0.333333 0.599798 I\n-0.000000 -0.000000 0.899800 I\n-0.000000 -0.000000 0.299794 I\n-0.000000 -0.000000 0.199797 I\n-0.000000 -0.000000 0.399796 I\n0.666667 0.333333 0.699762 I\n0.333333 0.666667 0.650217 I\n0.333333 0.666667 0.950221 I\n0.333333 0.666667 0.350216 I\n0.333333 0.666667 0.450220 I\n-0.000000 -0.000000 0.099800 I\n0.666667 0.333333 0.799770 I\n0.333333 0.666667 0.750183 I\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.5558894682041,
"density_atomic": 0.027408405262768425,
"volume": 1094.5547437870089,
"volume_molar": 21.971875788703677,
"formula_full": "Cd10 I20",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.00016,
"spacegroup": 156
},
{
"id": "jvasp-29686",
"created_at": "2022-09-04T14:38:04.319386Z",
"updated_at": "2022-09-04T14:38:04.319411Z",
"structure_string": "Cd10 I20\n1.0\n4.287158 0.000000 -0.000000\n-2.143579 3.712788 -0.000000\n-0.000000 -0.000000 68.763801\nCd I\n10 20\ndirect\n0.000000 0.000000 0.725009 Cd\n0.000000 0.000000 0.825003 Cd\n0.000000 0.000000 0.125006 Cd\n0.000000 0.000000 0.524988 Cd\n0.000000 0.000000 0.324985 Cd\n0.000000 0.000000 0.624986 Cd\n0.666667 0.333333 0.024996 Cd\n0.666667 0.333333 0.424993 Cd\n0.000000 0.000000 0.924976 Cd\n0.000000 0.000000 0.225011 Cd\n0.000000 0.000000 0.999796 I\n0.333333 0.666667 0.650201 I\n0.333333 0.666667 0.850217 I\n0.666667 0.333333 0.499784 I\n0.333333 0.666667 0.250225 I\n0.333333 0.666667 0.150220 I\n0.666667 0.333333 0.599777 I\n0.333333 0.666667 0.550202 I\n0.666667 0.333333 0.299784 I\n0.666667 0.333333 0.899776 I\n0.666667 0.333333 0.799796 I\n0.666667 0.333333 0.699800 I\n0.333333 0.666667 0.950200 I\n0.666667 0.333333 0.199803 I\n0.666667 0.333333 0.099800 I\n0.333333 0.666667 0.350209 I\n0.333333 0.666667 0.450216 I\n0.000000 0.000000 0.399795 I\n0.333333 0.666667 0.050219 I\n0.333333 0.666667 0.750223 I\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.555991448790648,
"density_atomic": 0.02740890835507453,
"volume": 1094.5346531630746,
"volume_molar": 21.971472493486054,
"formula_full": "Cd10 I20",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.00016,
"spacegroup": 156
},
{
"id": "jvasp-95145",
"created_at": "2022-09-04T14:36:31.553091Z",
"updated_at": "2022-09-04T14:36:31.553114Z",
"structure_string": "Cd10 I20\n1.0\n4.286487 0.000000 -0.000000\n-2.143244 3.712207 0.000000\n-0.000000 -0.000000 68.783737\nCd I\n10 20\ndirect\n0.666668 0.333333 0.524992 Cd\n0.000000 0.000000 0.124988 Cd\n0.000000 0.000000 0.324988 Cd\n0.666668 0.333333 0.024994 Cd\n0.000000 0.000000 0.924979 Cd\n0.000000 0.000000 0.624983 Cd\n0.000000 0.000000 0.825001 Cd\n0.666668 0.333333 0.724991 Cd\n0.666668 0.333333 0.224988 Cd\n0.666668 0.333333 0.425008 Cd\n0.666668 0.333333 0.599789 I\n0.666668 0.333333 0.799800 I\n0.333334 0.666668 0.650208 I\n0.333334 0.666668 0.850218 I\n0.000000 0.000000 0.699797 I\n0.000000 0.000000 -0.000202 I\n0.333334 0.666668 0.250214 I\n0.333334 0.666668 0.150212 I\n0.333334 0.666668 0.550216 I\n0.666668 0.333333 0.899781 I\n0.333334 0.666668 0.050218 I\n0.000000 0.000000 0.399807 I\n0.333334 0.666668 0.350213 I\n0.333334 0.666668 0.750216 I\n0.666668 0.333333 0.099793 I\n0.333334 0.666668 0.950204 I\n0.333334 0.666668 0.450225 I\n0.000000 0.000000 0.199794 I\n0.666668 0.333333 0.299792 I\n0.000000 0.000000 0.499795 I\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.556120052868759,
"density_atomic": 0.027409542786826908,
"volume": 1094.509318645697,
"volume_molar": 21.970963933386933,
"formula_full": "Cd10 I20",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0001466666666666,
"spacegroup": 156
}
]
}