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=12",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=10",
"results": [
{
"id": "jvasp-79744",
"created_at": "2022-09-04T14:37:18.506956Z",
"updated_at": "2022-09-04T14:37:18.506975Z",
"structure_string": "Ca2 P1 Au1\n1.0\n-9.308445 0.000034 -5.374176\n-9.955187 -0.010635 6.494355\n-6.416216 9.999084 0.364679\nCa P Au\n2 1 1\ndirect\n0.767871 0.000001 0.000001 Ca\n0.232131 0.999999 0.999998 Ca\n0.000000 0.000000 0.000000 P\n0.500000 0.000000 -0.000000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"P",
"Au"
],
"chemical_system": "Au-Ca-P",
"density": 0.4488441695479282,
"density_atomic": 0.0035092956290440594,
"volume": 1139.8298755153921,
"volume_molar": 171.6053988201742,
"formula_full": "Ca2 P1 Au1",
"formula_reduced": "Ca2PAu",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.7849784775,
"spacegroup": 71
},
{
"id": "jvasp-52555",
"created_at": "2022-09-04T14:36:10.811044Z",
"updated_at": "2022-09-04T14:36:10.811073Z",
"structure_string": "Sr3 Ca6 I18\n1.0\n13.628171 -0.000000 -0.000000\n-6.814085 11.802130 0.000124\n-0.000000 0.000069 7.062544\nSr Ca I\n3 6 18\ndirect\n0.333327 0.666664 0.495995 Sr\n-0.000001 -0.000000 -0.000000 Sr\n0.666663 0.333336 0.504004 Sr\n0.676131 0.676133 0.500001 Ca\n0.323859 0.000000 0.500000 Ca\n0.657520 0.000000 0.000000 Ca\n-0.000002 0.323867 0.499998 Ca\n-0.000002 0.657527 0.000000 Ca\n0.342471 0.342473 -0.000001 Ca\n0.771523 0.897116 0.742874 I\n0.785870 0.224037 0.761264 I\n0.897110 0.771527 0.257122 I\n0.775958 0.561836 0.761257 I\n0.542469 0.105304 0.246226 I\n0.562829 0.457527 0.246229 I\n0.438163 0.214124 0.761260 I\n0.457525 0.562836 0.753778 I\n0.214121 0.438164 0.238742 I\n0.561833 0.775963 0.238735 I\n0.125583 0.228473 0.742877 I\n0.894689 0.437164 0.246221 I\n0.437166 0.894696 0.753772 I\n0.105302 0.542473 0.753769 I\n0.224038 0.785876 0.238739 I\n0.102882 0.874412 0.742877 I\n0.228469 0.125588 0.257122 I\n0.874407 0.102884 0.257125 I\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Sr",
"Ca",
"I"
],
"chemical_system": "Ca-I-Sr",
"density": 4.074944860700705,
"density_atomic": 0.02376865622725169,
"volume": 1135.949787899387,
"volume_molar": 25.336479700082418,
"formula_full": "Sr3 Ca6 I18",
"formula_reduced": "SrCa2I6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0012055555555555,
"spacegroup": 150
},
{
"id": "jvasp-29442",
"created_at": "2022-09-04T14:37:54.220511Z",
"updated_at": "2022-09-04T14:37:54.220534Z",
"structure_string": "Bi14 Te13 S8\n1.0\n10.073923 0.076939 6.717690\n3.634512 9.395754 6.717689\n0.111343 0.076941 12.107803\nBi Te S\n14 13 8\ndirect\n0.392555 0.392555 0.392555 Bi\n0.886125 0.186279 0.742352 Bi\n0.536857 0.680959 0.952930 Bi\n0.113874 0.813720 0.257648 Bi\n0.463142 0.319041 0.047071 Bi\n0.680959 0.952929 0.536858 Bi\n0.047070 0.463142 0.319041 Bi\n0.186279 0.742352 0.886126 Bi\n0.813720 0.257648 0.113875 Bi\n0.319041 0.047071 0.463142 Bi\n0.952929 0.536858 0.680959 Bi\n0.607445 0.607445 0.607445 Bi\n0.257648 0.113874 0.813721 Bi\n0.742352 0.886125 0.186280 Bi\n0.485578 0.790129 0.367325 Te\n0.066666 0.358607 0.929439 Te\n0.632675 0.514421 0.209870 Te\n0.358607 0.929439 0.066667 Te\n0.070561 0.933333 0.641393 Te\n0.641392 0.070561 0.933334 Te\n0.514421 0.209870 0.632676 Te\n0.209870 0.632675 0.514422 Te\n0.790129 0.367324 0.485579 Te\n0.933333 0.641392 0.070561 Te\n0.929439 0.066666 0.358607 Te\n0.367324 0.485578 0.790130 Te\n0.000000 0.000000 0.000000 Te\n0.861290 0.707608 0.428630 S\n0.292391 0.571371 0.138710 S\n0.769373 0.769373 0.769374 S\n0.571371 0.138709 0.292392 S\n0.707608 0.428629 0.861291 S\n0.428629 0.861290 0.707609 S\n0.138709 0.292391 0.571371 S\n0.230626 0.230626 0.230626 S\n",
"nsites": 35,
"nelements": 3,
"elements": [
"Bi",
"Te",
"S"
],
"chemical_system": "Bi-S-Te",
"density": 7.099203080525267,
"density_atomic": 0.030909314482253758,
"volume": 1132.344750644498,
"volume_molar": 19.483255649223622,
"formula_full": "Bi14 Te13 S8",
"formula_reduced": "Bi14Te13S8",
"formula_anonymous": "A8B13C14",
"energy_above_hull": 1.4548611761904762,
"spacegroup": 148
},
{
"id": "jvasp-80151",
"created_at": "2022-09-04T14:37:14.430542Z",
"updated_at": "2022-09-04T14:37:14.430563Z",
"structure_string": "Y2 Cu1 Hg1\n1.0\n-9.858394 -0.000000 -5.691748\n-10.060113 -0.017016 6.041134\n-6.631481 9.680620 0.102567\nY Cu Hg\n2 1 1\ndirect\n0.761857 -0.000000 -0.000000 Y\n0.238143 -0.000000 -0.000000 Y\n0.000000 0.000000 0.000000 Cu\n0.500000 -0.000000 -0.000000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Cu",
"Hg"
],
"chemical_system": "Cu-Hg-Y",
"density": 0.6485793427248372,
"density_atomic": 0.0035351115955729825,
"volume": 1131.506005357567,
"volume_molar": 170.35221087621454,
"formula_full": "Y2 Cu1 Hg1",
"formula_reduced": "Y2CuHg",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.4748489875,
"spacegroup": 71
},
{
"id": "jvasp-97440",
"created_at": "2022-09-04T14:35:52.992518Z",
"updated_at": "2022-09-04T14:35:52.992535Z",
"structure_string": "Nd14 S12 Cl18\n1.0\n6.690905 0.000000 0.000000\n0.000000 6.925199 -0.921156\n0.000000 -0.072538 24.406993\nNd S Cl\n14 12 18\ndirect\n0.287028 0.250000 -0.000000 Nd\n0.696062 0.378682 0.143395 Nd\n0.718626 0.507885 0.422895 Nd\n0.303938 0.878682 0.143395 Nd\n0.281375 0.007885 0.422895 Nd\n0.304129 0.137552 0.715234 Nd\n0.695872 0.637552 0.715234 Nd\n0.695872 0.862448 0.284766 Nd\n0.304129 0.362448 0.284766 Nd\n0.303938 0.621318 0.856605 Nd\n0.712973 0.750000 -0.000000 Nd\n0.281375 0.492114 0.577105 Nd\n0.696062 0.121318 0.856605 Nd\n0.718626 0.992114 0.577105 Nd\n0.444225 0.687784 0.360837 S\n0.556465 0.118775 0.217415 S\n0.555776 0.312216 0.639163 S\n0.443535 0.881225 0.782585 S\n0.444225 0.812216 0.639163 S\n0.461709 0.924650 0.928443 S\n0.461709 0.575349 0.071556 S\n0.538292 0.424650 0.928443 S\n0.443535 0.618775 0.217415 S\n0.538292 0.075349 0.071557 S\n0.556465 0.381225 0.782585 S\n0.555776 0.187784 0.360837 S\n0.066754 0.231484 0.189359 Cl\n0.043162 0.941932 0.059923 Cl\n0.082393 0.033090 0.320302 Cl\n0.885419 0.886106 0.443839 Cl\n0.556257 0.250000 0.500000 Cl\n0.082393 0.466910 0.679698 Cl\n0.114582 0.113894 0.556161 Cl\n0.956839 0.441932 0.059923 Cl\n0.043162 0.558068 0.940077 Cl\n0.443744 0.750000 0.500000 Cl\n0.917607 0.533090 0.320302 Cl\n0.917607 0.966910 0.679698 Cl\n0.114582 0.386106 0.443839 Cl\n0.933247 0.731484 0.189359 Cl\n0.066754 0.268516 0.810641 Cl\n0.956839 0.058068 0.940077 Cl\n0.885419 0.613894 0.556161 Cl\n0.933247 0.768516 0.810641 Cl\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Nd",
"S",
"Cl"
],
"chemical_system": "Cl-Nd-S",
"density": 4.468837864478088,
"density_atomic": 0.038921807394596046,
"volume": 1130.4716544614785,
"volume_molar": 15.472407791720693,
"formula_full": "Nd14 S12 Cl18",
"formula_reduced": "Nd7(S2Cl3)3",
"formula_anonymous": "A6B7C9",
"energy_above_hull": 1.2642935048863635,
"spacegroup": 13
},
{
"id": "jvasp-29327",
"created_at": "2022-09-04T14:37:04.259622Z",
"updated_at": "2022-09-04T14:37:04.259649Z",
"structure_string": "Ti4 Tl16 Se16\n1.0\n8.503971 0.000000 0.000000\n0.000000 8.374029 -2.029812\n0.000000 -0.041417 15.833034\nTi Tl Se\n4 16 16\ndirect\n0.388127 0.207825 0.877340 Ti\n0.611873 0.792175 0.122660 Ti\n0.111873 0.207825 0.377340 Ti\n0.888126 0.792175 0.622660 Ti\n-0.001980 0.968599 0.873941 Tl\n0.498020 0.031400 0.626058 Tl\n0.001980 0.031400 0.126059 Tl\n0.501979 0.968600 0.373941 Tl\n0.177354 0.598329 0.889408 Tl\n0.677354 0.401670 0.610592 Tl\n0.707904 0.390352 0.360361 Tl\n0.322646 0.598329 0.389408 Tl\n0.606171 0.807768 0.870852 Tl\n0.106171 0.192232 0.629148 Tl\n0.393829 0.192232 0.129148 Tl\n0.893829 0.807768 0.370852 Tl\n0.792096 0.390352 0.860360 Tl\n0.292096 0.609648 0.639639 Tl\n0.207904 0.609648 0.139639 Tl\n0.822646 0.401671 0.110592 Tl\n0.324960 0.950518 0.784791 Se\n0.824960 0.049481 0.715209 Se\n0.553469 0.605024 0.208863 Se\n0.053469 0.394976 0.291137 Se\n0.446531 0.394975 0.791137 Se\n0.946531 0.605024 0.708863 Se\n0.836895 0.703636 0.033278 Se\n0.385055 0.823495 0.036875 Se\n0.163105 0.296364 0.966722 Se\n0.663105 0.703636 0.533277 Se\n0.885055 0.176505 0.463125 Se\n0.614945 0.176505 0.963125 Se\n0.114945 0.823495 0.536875 Se\n0.175040 0.950518 0.284791 Se\n0.336895 0.296364 0.466722 Se\n0.675040 0.049482 0.215209 Se\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ti",
"Tl",
"Se"
],
"chemical_system": "Se-Ti-Tl",
"density": 6.963096137648485,
"density_atomic": 0.03194902321538017,
"volume": 1126.795012082551,
"volume_molar": 18.849217140075066,
"formula_full": "Ti4 Tl16 Se16",
"formula_reduced": "Ti(TlSe)4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 0.8210124666666665,
"spacegroup": 14
},
{
"id": "jvasp-31918",
"created_at": "2022-09-04T14:37:08.123808Z",
"updated_at": "2022-09-04T14:37:08.123839Z",
"structure_string": "Al8 Cr4 Cl32\n1.0\n6.007857 0.000000 0.000000\n0.000000 12.655101 -0.000000\n0.000000 -0.000000 14.817147\nAl Cr Cl\n8 4 32\ndirect\n0.876251 0.091260 0.737865 Al\n0.618029 0.908699 0.010610 Al\n0.381971 0.408699 0.989390 Al\n0.876251 0.591259 0.762135 Al\n0.618029 0.408699 0.489390 Al\n0.123750 0.091260 0.237865 Al\n0.123750 0.591259 0.262135 Al\n0.381971 0.908699 0.510611 Al\n0.247782 0.499922 0.625865 Cr\n0.752219 -0.000078 0.374135 Cr\n0.247782 -0.000078 0.874135 Cr\n0.752219 0.499922 0.125865 Cr\n0.015419 0.430167 0.744282 Cl\n0.515428 0.831337 0.624343 Cl\n0.480875 0.845335 0.882588 Cl\n0.480875 0.345335 0.617413 Cl\n-0.006124 0.169174 0.123809 Cl\n0.014727 0.154515 0.865774 Cl\n0.484572 0.331337 0.375657 Cl\n0.984581 0.430167 0.244282 Cl\n0.985273 0.654515 0.134226 Cl\n0.519126 0.345335 0.117413 Cl\n0.006124 0.169174 0.623809 Cl\n0.984581 0.930167 0.255718 Cl\n0.520460 0.091385 0.740939 Cl\n0.519155 0.070020 0.492249 Cl\n0.515428 0.331337 0.875657 Cl\n0.479540 0.591385 0.259061 Cl\n0.484572 0.831337 0.124343 Cl\n0.026306 0.908977 0.508140 Cl\n0.480846 0.070020 0.992249 Cl\n0.015419 0.930167 0.755718 Cl\n0.973695 0.908977 0.008140 Cl\n0.006124 0.669174 0.876191 Cl\n0.014727 0.654515 0.634226 Cl\n0.519126 0.845335 0.382587 Cl\n0.026306 0.408977 -0.008140 Cl\n0.480846 0.570020 0.507751 Cl\n0.520460 0.591385 0.759062 Cl\n0.479540 0.091385 0.240939 Cl\n0.973695 0.408977 0.491861 Cl\n-0.006124 0.669174 0.376191 Cl\n0.519155 0.570020 0.007751 Cl\n0.985273 0.154515 0.365774 Cl\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Al",
"Cr",
"Cl"
],
"chemical_system": "Al-Cl-Cr",
"density": 2.296992048604383,
"density_atomic": 0.03905735997135439,
"volume": 1126.548236549287,
"volume_molar": 15.41870921233996,
"formula_full": "Al8 Cr4 Cl32",
"formula_reduced": "Al2CrCl8",
"formula_anonymous": "AB2C8",
"energy_above_hull": 0.8574723218181813,
"spacegroup": 29
},
{
"id": "jvasp-20934",
"created_at": "2022-09-04T14:38:18.976129Z",
"updated_at": "2022-09-04T14:38:18.976147Z",
"structure_string": "Sm8 P8 S32\n1.0\n9.704437 0.000000 -4.756515\n-2.331350 9.420239 -4.756515\n0.013149 0.016800 12.304780\nSm P S\n8 8 32\ndirect\n0.125000 0.375000 0.250000 Sm\n0.875000 0.625000 0.750000 Sm\n0.625000 0.875000 0.250000 Sm\n0.375000 0.625000 0.750000 Sm\n0.625000 0.375000 0.250000 Sm\n0.125000 0.875000 0.250000 Sm\n0.875000 0.125000 0.750000 Sm\n0.375000 0.125000 0.750000 Sm\n0.287541 0.250000 0.500000 P\n0.787541 0.250000 0.500000 P\n0.750000 0.787541 -0.000000 P\n0.250000 0.712459 -0.000000 P\n0.712459 0.750000 0.500000 P\n0.212459 0.750000 0.500000 P\n0.250000 0.212459 -0.000000 P\n0.750000 0.287541 -0.000000 P\n0.907943 0.886068 0.994583 S\n0.165139 0.731226 0.824212 S\n0.092058 0.113932 0.005416 S\n0.391484 0.092058 0.505416 S\n0.113933 0.913359 0.505416 S\n0.108516 0.586641 0.494583 S\n0.407943 0.108516 0.994583 S\n0.907014 0.840926 0.675787 S\n0.386068 0.407942 0.494583 S\n0.913359 0.391484 0.005416 S\n0.586641 0.386068 0.994583 S\n0.768774 0.334861 0.675787 S\n0.840926 0.768774 0.175787 S\n0.334861 0.907014 0.175787 S\n0.608516 0.907943 0.494583 S\n0.886068 0.086641 0.494583 S\n0.413359 0.613933 0.005416 S\n0.592058 0.891484 0.005416 S\n0.891484 0.413359 0.505416 S\n0.613933 0.592058 0.505416 S\n0.340926 0.407014 0.175787 S\n0.086641 0.608516 0.994583 S\n0.268774 0.340926 0.675787 S\n0.665139 0.092986 0.824213 S\n0.159074 0.231226 0.824213 S\n0.231226 0.665139 0.324212 S\n0.092986 0.159074 0.324213 S\n0.659074 0.592987 0.824212 S\n0.731227 0.659074 0.324212 S\n0.592987 0.165139 0.324213 S\n0.407014 0.834861 0.675787 S\n0.834862 0.268774 0.175787 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Sm",
"P",
"S"
],
"chemical_system": "P-S-Sm",
"density": 3.6511257244144373,
"density_atomic": 0.042612473023560124,
"volume": 1126.430751237112,
"volume_molar": 14.132342792380069,
"formula_full": "Sm8 P8 S32",
"formula_reduced": "SmPS4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.044202395833333,
"spacegroup": 142
},
{
"id": "jvasp-97782",
"created_at": "2022-09-04T14:35:52.801674Z",
"updated_at": "2022-09-04T14:35:52.801706Z",
"structure_string": "Rb8 Tc12 S26\n1.0\n9.658463 -0.070566 -0.824221\n-4.874681 8.338367 -0.824221\n0.018340 0.031697 14.011694\nRb Tc S\n8 12 26\ndirect\n0.696169 0.754413 0.336927 Rb\n0.626934 0.902069 0.617215 Rb\n0.097932 0.373067 0.882785 Rb\n0.373066 0.097932 0.382785 Rb\n0.902068 0.626933 0.117215 Rb\n0.754413 0.696169 0.836927 Rb\n0.303832 0.245587 0.663073 Rb\n0.245587 0.303832 0.163073 Rb\n0.317313 0.014509 0.978451 Tc\n0.398950 0.842466 0.075547 Tc\n0.682688 0.985491 0.021549 Tc\n0.014509 0.317313 0.478451 Tc\n0.426041 0.844788 0.891269 Tc\n0.155213 0.573959 0.608731 Tc\n0.573959 0.155212 0.108731 Tc\n0.844787 0.426041 0.391269 Tc\n0.842466 0.398950 0.575547 Tc\n0.601050 0.157534 0.924453 Tc\n0.985491 0.682688 0.521549 Tc\n0.157535 0.601050 0.424453 Tc\n0.303129 0.004093 0.148058 S\n0.503019 0.694974 0.991417 S\n0.305027 0.496982 0.508583 S\n0.639462 0.360538 0.250000 S\n0.004094 0.303129 0.648058 S\n0.360538 0.639462 0.750000 S\n0.254332 0.639179 0.177595 S\n0.360821 0.745668 0.322405 S\n0.745668 0.360821 0.822405 S\n0.639179 0.254332 0.677595 S\n0.923385 0.955951 0.054314 S\n0.044049 0.076615 0.445686 S\n0.076615 0.044049 0.945686 S\n0.955951 0.923385 0.554314 S\n0.645267 0.984722 0.188763 S\n0.015278 0.354734 0.311237 S\n0.354733 0.015278 0.811237 S\n0.984722 0.645267 0.688763 S\n0.833922 0.274884 0.050160 S\n0.725115 0.166077 0.449840 S\n0.166078 0.725116 0.949840 S\n0.274885 0.833923 0.550160 S\n0.496981 0.305027 0.008583 S\n0.694973 0.503018 0.491417 S\n0.696871 0.995907 0.851942 S\n0.995907 0.696871 0.351942 S\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Rb",
"Tc",
"S"
],
"chemical_system": "Rb-S-Tc",
"density": 3.978676344812462,
"density_atomic": 0.04092053150397464,
"volume": 1124.1300713685007,
"volume_molar": 14.71667287463034,
"formula_full": "Rb8 Tc12 S26",
"formula_reduced": "Rb4Tc6S13",
"formula_anonymous": "A4B6C13",
"energy_above_hull": 2.928874739130435,
"spacegroup": 15
},
{
"id": "jvasp-29480",
"created_at": "2022-09-04T14:38:30.355137Z",
"updated_at": "2022-09-04T14:38:30.355150Z",
"structure_string": "Nb4 P8 S32\n1.0\n9.430791 -0.000000 -0.000000\n-0.000000 10.116862 -5.801337\n0.000000 0.018080 11.753517\nNb P S\n4 8 32\ndirect\n0.500000 0.570703 0.141406 Nb\n0.500000 0.429297 0.858594 Nb\n0.000000 0.070703 0.141406 Nb\n0.000000 0.929297 0.858594 Nb\n0.516828 0.124967 0.622485 P\n0.983172 0.624967 0.622485 P\n0.016828 0.997516 0.622485 P\n0.483172 0.497517 0.622485 P\n0.516828 0.502483 0.377515 P\n0.016828 0.375032 0.377515 P\n0.483172 0.875032 0.377515 P\n0.983172 0.002483 0.377515 P\n0.880319 0.077171 0.774260 S\n0.829077 0.091502 0.332913 S\n0.778502 0.013741 -0.000000 S\n0.370951 0.643774 -0.000000 S\n0.577850 0.364139 0.435225 S\n0.619681 0.802912 0.225740 S\n0.170923 0.241410 0.332913 S\n0.880319 0.302912 0.225740 S\n0.922150 0.864139 0.435225 S\n0.870951 0.856226 -0.000000 S\n0.670923 0.258590 0.667087 S\n0.129049 0.143774 -0.000000 S\n0.329077 0.408498 0.667087 S\n0.221498 0.986259 -0.000000 S\n0.380319 0.197088 0.774260 S\n0.119681 0.922829 0.225740 S\n0.278502 0.486259 -0.000000 S\n0.077850 0.135861 0.564775 S\n0.577850 0.928914 0.564775 S\n0.629049 0.356226 -0.000000 S\n0.077850 0.571086 0.435225 S\n0.422150 0.071086 0.435225 S\n0.721498 0.513741 -0.000000 S\n0.170923 0.908498 0.667087 S\n0.829077 0.758590 0.667087 S\n0.329077 0.741410 0.332912 S\n0.670923 0.591502 0.332912 S\n0.380319 0.422829 0.225740 S\n0.619681 0.577171 0.774260 S\n0.422150 0.635861 0.564775 S\n0.119681 0.697088 0.774260 S\n0.922150 0.428914 0.564775 S\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Nb",
"P",
"S"
],
"chemical_system": "Nb-P-S",
"density": 2.434451478317852,
"density_atomic": 0.039201977257593,
"volume": 1122.3923658462322,
"volume_molar": 15.361829125171424,
"formula_full": "Nb4 P8 S32",
"formula_reduced": "Nb(PS4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 2.886027309090909,
"spacegroup": 64
},
{
"id": "jvasp-98494",
"created_at": "2022-09-04T14:35:43.179571Z",
"updated_at": "2022-09-04T14:35:43.179601Z",
"structure_string": "Nd12 S8 Br20\n1.0\n6.865306 0.000000 0.000000\n0.000000 7.239248 0.000000\n0.000000 0.000000 22.575989\nNd S Br\n12 8 20\ndirect\n0.055559 0.953437 0.250000 Nd\n0.444442 0.453437 0.250000 Nd\n0.944442 0.046563 0.750000 Nd\n0.054256 0.379902 0.103063 Nd\n0.554256 0.120098 0.896937 Nd\n0.445744 0.879902 0.396937 Nd\n0.945745 0.620099 0.603063 Nd\n0.945745 0.620099 0.896937 Nd\n0.445744 0.879902 0.103063 Nd\n0.554256 0.120098 0.603063 Nd\n0.054256 0.379902 0.396937 Nd\n0.555559 0.546563 0.750000 Nd\n0.694252 0.833637 0.825769 S\n0.194251 0.666364 0.325769 S\n0.694252 0.833637 0.674231 S\n0.305749 0.166364 0.174231 S\n0.805749 0.333636 0.825769 S\n0.805749 0.333636 0.674231 S\n0.305749 0.166364 0.325769 S\n0.194251 0.666364 0.174231 S\n0.352373 0.482040 0.880810 Br\n0.632830 0.831937 0.250000 Br\n0.132830 0.668063 0.750000 Br\n0.867171 0.331937 0.250000 Br\n0.163723 0.682649 0.480058 Br\n0.352373 0.482040 0.619190 Br\n0.663723 0.817352 0.519942 Br\n0.836278 0.317352 0.980058 Br\n0.836278 0.317352 0.519942 Br\n0.336278 0.182649 0.480058 Br\n0.663723 0.817352 0.980058 Br\n0.163723 0.682649 0.019942 Br\n0.367170 0.168063 0.750000 Br\n0.147628 0.982041 0.619190 Br\n0.647628 0.517960 0.380810 Br\n0.647628 0.517960 0.119190 Br\n0.147628 0.982041 0.880810 Br\n0.852373 0.017960 0.380810 Br\n0.336278 0.182649 0.019942 Br\n0.852373 0.017960 0.119190 Br\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nd",
"S",
"Br"
],
"chemical_system": "Br-Nd-S",
"density": 5.306390048630534,
"density_atomic": 0.03565002611778938,
"volume": 1122.0188133337715,
"volume_molar": 16.89238807316034,
"formula_full": "Nd12 S8 Br20",
"formula_reduced": "Nd3S2Br5",
"formula_anonymous": "A2B3C5",
"energy_above_hull": 0.7823785024999997,
"spacegroup": 62
},
{
"id": "jvasp-76891",
"created_at": "2022-09-04T14:38:04.947432Z",
"updated_at": "2022-09-04T14:38:04.947457Z",
"structure_string": "Y2 In1 Cu1\n1.0\n-9.939707 -0.008301 -5.752250\n-10.037603 -0.062627 5.923302\n-6.625234 9.589003 0.012910\nY In Cu\n2 1 1\ndirect\n0.759457 0.000075 0.000075 Y\n0.240543 0.999925 0.999925 Y\n0.500000 0.000000 0.000000 In\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"In",
"Cu"
],
"chemical_system": "Cu-In-Y",
"density": 0.5276327941472895,
"density_atomic": 0.003568439909904185,
"volume": 1120.9380292205628,
"volume_molar": 168.76116488008057,
"formula_full": "Y2 In1 Cu1",
"formula_reduced": "Y2InCu",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.78664283,
"spacegroup": 71
}
]
}