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=4626",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=4624",
"results": [
{
"id": "jvasp-54370",
"created_at": "2022-09-04T14:37:36.238119Z",
"updated_at": "2022-09-04T14:37:36.238147Z",
"structure_string": "Al4 Tl4 I16\n1.0\n0.000000 8.051339 0.084771\n7.813240 0.000000 0.000000\n0.000000 -1.677126 -15.940949\nAl Tl I\n4 4 16\ndirect\n0.243368 0.141712 0.638682 Al\n0.756631 0.641712 0.861318 Al\n0.243368 0.358288 0.138682 Al\n0.756631 0.858288 0.361318 Al\n0.743466 0.506292 0.141539 Tl\n0.743466 0.993708 0.641539 Tl\n0.256533 0.493708 0.858462 Tl\n0.256534 0.006292 0.358461 Tl\n0.137907 0.655220 0.088966 I\n0.862093 0.155220 0.411034 I\n0.421434 0.233493 0.030170 I\n0.574101 0.893631 0.219881 I\n0.992163 0.855682 0.841350 I\n0.578565 0.733493 0.469830 I\n0.007837 0.144317 0.158650 I\n0.992163 0.644317 0.341350 I\n0.137907 0.844780 0.588966 I\n0.007837 0.355682 0.658650 I\n0.862092 0.344780 0.911034 I\n0.425899 0.106369 0.780119 I\n0.574100 0.606369 0.719881 I\n0.421434 0.266507 0.530170 I\n0.578565 0.766507 0.969830 I\n0.425899 0.393631 0.280119 I\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Al",
"Tl",
"I"
],
"chemical_system": "Al-I-Tl",
"density": 4.9001713328512695,
"density_atomic": 0.023959576413898308,
"volume": 1001.6871577945863,
"volume_molar": 25.134587757180537,
"formula_full": "Al4 Tl4 I16",
"formula_reduced": "AlTlI4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"id": "jvasp-81735",
"created_at": "2022-09-04T14:37:15.643872Z",
"updated_at": "2022-09-04T14:37:15.643903Z",
"structure_string": "Y2 Cu1 Pt1\n1.0\n-9.074350 0.000000 -5.239078\n-9.568772 -0.026233 6.095442\n-6.202008 9.496414 0.264036\nY Cu Pt\n2 1 1\ndirect\n0.739454 -0.000000 -0.000000 Y\n0.260546 -0.000000 -0.000000 Y\n0.000000 0.000000 0.000000 Cu\n0.500000 -0.000000 -0.000000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Cu",
"Pt"
],
"chemical_system": "Cu-Pt-Y",
"density": 0.7230997637148998,
"density_atomic": 0.003991010540119084,
"volume": 1002.2524269957574,
"volume_molar": 150.8926298105019,
"formula_full": "Y2 Cu1 Pt1",
"formula_reduced": "Y2CuPt",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.4814681875,
"spacegroup": 71
},
{
"id": "jvasp-97880",
"created_at": "2022-09-04T14:35:42.993152Z",
"updated_at": "2022-09-04T14:35:42.993184Z",
"structure_string": "Ca12 Te12 O36\n1.0\n5.725459 0.000000 0.000000\n0.000000 8.293594 -0.070276\n0.000000 0.156966 21.106276\nCa Te O\n12 12 36\ndirect\n0.227938 0.960772 0.941658 Ca\n0.166902 0.073031 0.777330 Ca\n0.647913 0.811071 0.817546 Ca\n0.147913 0.688929 0.682454 Ca\n0.666902 0.426969 0.722670 Ca\n0.833098 0.926969 0.222670 Ca\n0.727938 0.539228 0.558342 Ca\n0.333098 0.573031 0.277330 Ca\n0.272062 0.460772 0.441658 Ca\n0.852087 0.311071 0.317546 Ca\n0.772062 0.039228 0.058342 Ca\n0.352087 0.188929 0.182454 Ca\n0.758547 0.164765 0.490481 Te\n0.258547 0.335235 0.009519 Te\n0.730133 0.205716 0.877567 Te\n0.150722 0.569733 0.837181 Te\n0.230133 0.294284 0.622433 Te\n0.349278 0.069733 0.337181 Te\n0.849278 0.430267 0.162819 Te\n0.650722 0.930267 0.662819 Te\n0.241453 0.835235 0.509519 Te\n0.769868 0.705716 0.377566 Te\n0.741454 0.664765 0.990481 Te\n0.269867 0.794284 0.122433 Te\n0.356857 0.226633 0.701811 O\n0.507681 0.304576 0.510373 O\n0.856857 0.273367 0.798189 O\n0.577956 0.126116 0.275299 O\n0.596535 0.510603 0.374216 O\n0.903465 0.010604 0.874216 O\n0.096535 0.989396 0.125784 O\n0.946804 0.402484 0.645052 O\n0.053197 0.597516 0.354948 O\n0.234291 0.362427 0.097755 O\n0.422044 0.873884 0.724701 O\n0.992319 0.804575 0.010373 O\n0.242099 0.278226 0.360060 O\n0.980169 0.330803 0.499350 O\n0.922044 0.626116 0.775299 O\n0.112236 0.053356 0.275051 O\n0.403465 0.489397 0.625784 O\n0.765710 0.637573 0.902245 O\n0.734291 0.137573 0.402245 O\n0.492319 0.695424 0.489627 O\n0.446803 0.097517 0.854948 O\n0.143143 0.726633 0.201811 O\n0.887765 0.946644 0.724949 O\n0.612236 0.446644 0.224949 O\n0.553197 0.902483 0.145052 O\n0.757901 0.721774 0.639940 O\n0.480169 0.169197 0.000650 O\n0.519831 0.830803 0.999350 O\n0.019831 0.669197 0.500650 O\n0.077956 0.373884 0.224701 O\n0.257901 0.778226 0.860060 O\n0.742100 0.221774 0.139940 O\n0.387765 0.553356 0.775051 O\n0.643143 0.773367 0.298189 O\n0.265710 0.862427 0.597755 O\n0.007681 0.195425 0.989627 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ca",
"Te",
"O"
],
"chemical_system": "Ca-O-Te",
"density": 4.287859102419312,
"density_atomic": 0.05986309820633877,
"volume": 1002.2869146062129,
"volume_molar": 10.059854802774524,
"formula_full": "Ca12 Te12 O36",
"formula_reduced": "CaTeO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.213049737333333,
"spacegroup": 14
},
{
"id": "jvasp-21043",
"created_at": "2022-09-04T14:38:14.888837Z",
"updated_at": "2022-09-04T14:38:14.888861Z",
"structure_string": "Ca12 Ge12 Mo8 O48\n1.0\n10.296961 -0.000000 -3.640525\n-5.148479 8.917429 -3.640525\n0.000000 0.000000 10.921576\nCa Ge Mo O\n12 12 8 48\ndirect\n0.625000 0.250000 0.875000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.750000 0.125000 0.375000 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.750000 0.125000 Ca\n0.250000 0.375000 0.125000 Ca\n0.875000 0.625000 0.249999 Ca\n0.250000 0.875000 0.625000 Ca\n0.750000 0.625000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.625000 0.875000 0.750000 Ca\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.625000 0.750000 0.375000 Ge\n0.125000 0.875000 0.250000 Ge\n0.750000 0.875000 0.124999 Ge\n0.125000 0.750000 0.875000 Ge\n0.250000 0.625000 0.375000 Ge\n0.875000 0.125000 0.750000 Ge\n0.375000 0.250000 0.625000 Ge\n-0.000000 -0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 -0.000000 Mo\n0.500000 0.000000 -0.000000 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.500000 0.500000 -0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n0.911417 0.121086 0.600314 O\n0.311103 0.899686 0.020773 O\n0.290331 0.479227 0.378914 O\n0.290331 0.311103 0.911417 O\n0.479227 0.378914 0.290331 O\n0.899686 0.378914 0.588582 O\n0.378914 0.290331 0.479227 O\n0.209669 0.121086 0.020773 O\n0.121086 0.600314 0.911417 O\n0.188897 0.209669 0.588583 O\n0.020773 0.311103 0.899686 O\n0.209669 0.588583 0.188896 O\n0.899686 0.020773 0.311103 O\n0.600314 0.911417 0.121086 O\n0.188897 0.479227 0.600314 O\n0.588583 0.899686 0.378913 O\n0.311103 0.911417 0.290331 O\n0.479227 0.600314 0.188896 O\n0.378914 0.588583 0.899686 O\n0.911417 0.290331 0.311103 O\n0.020773 0.209669 0.121086 O\n0.588583 0.188897 0.209669 O\n0.790331 0.878914 0.979226 O\n0.621086 0.709669 0.520773 O\n0.811103 0.790331 0.411417 O\n0.790331 0.411417 0.811103 O\n0.088583 0.878914 0.399686 O\n0.688897 0.100314 0.979227 O\n0.709669 0.520773 0.621086 O\n0.709669 0.688897 0.088582 O\n0.520773 0.621086 0.709669 O\n0.100314 0.621086 0.411417 O\n0.121086 0.020773 0.209669 O\n0.399686 0.811103 0.520773 O\n0.878914 0.979227 0.790331 O\n0.979227 0.790331 0.878913 O\n0.088583 0.709669 0.688897 O\n0.621086 0.411417 0.100314 O\n0.520773 0.399686 0.811103 O\n0.688897 0.088583 0.709669 O\n0.411417 0.100314 0.621086 O\n0.811103 0.520773 0.399686 O\n0.399686 0.088583 0.878914 O\n0.100314 0.979227 0.688897 O\n0.600314 0.188897 0.479227 O\n0.979227 0.688897 0.100313 O\n0.878914 0.399686 0.088582 O\n0.411417 0.811103 0.790331 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Ge",
"Mo",
"O"
],
"chemical_system": "Ca-Ge-Mo-O",
"density": 4.782206951354795,
"density_atomic": 0.0797730040338154,
"volume": 1002.8455236070635,
"volume_molar": 7.549096129622049,
"formula_full": "Ca12 Ge12 Mo8 O48",
"formula_reduced": "Ca3Ge3(MoO6)2",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 2.5402711455,
"spacegroup": 230
},
{
"id": "jvasp-25605",
"created_at": "2022-09-04T14:37:42.533691Z",
"updated_at": "2022-09-04T14:37:42.533718Z",
"structure_string": "K6 Ca6 Al12 F54\n1.0\n7.146807 0.020792 0.000000\n-3.535986 6.210804 -0.000000\n-0.000000 0.000000 22.630399\nK Ca Al F\n6 6 12 54\ndirect\n0.009533 0.990465 0.000000 K\n0.961544 0.007003 0.833538 K\n0.990466 0.009534 0.500000 K\n0.007002 0.961543 0.666462 K\n0.992997 0.038456 0.166462 K\n0.038455 0.992996 0.333538 K\n0.498848 0.011784 0.083098 Ca\n0.011784 0.498847 0.416902 Ca\n0.483106 0.483106 0.750000 Ca\n0.988215 0.501152 0.916902 Ca\n0.516894 0.516893 0.250000 Ca\n0.501152 0.988215 0.583098 Ca\n0.516206 0.997383 0.413503 Al\n0.504558 0.487325 0.580048 Al\n0.512674 0.495441 0.419952 Al\n0.487325 0.504558 0.919952 Al\n0.019421 0.522053 0.246815 Al\n0.477946 0.980578 0.753185 Al\n0.997384 0.516206 0.086497 Al\n0.495441 0.512674 0.080048 Al\n0.483794 0.002616 0.913503 Al\n0.980578 0.477946 0.746815 Al\n0.522053 0.019421 0.253185 Al\n0.002616 0.483793 0.586497 Al\n0.452057 0.012133 0.333579 F\n0.325352 0.112636 0.770981 F\n0.987867 0.547942 0.666421 F\n0.965554 0.401191 0.823433 F\n0.132110 0.796861 0.105911 F\n0.291437 0.751355 0.237750 F\n0.034446 0.598808 0.323433 F\n0.550555 0.262710 0.433867 F\n0.874003 0.232771 0.070792 F\n0.774928 0.671487 0.913607 F\n0.708562 0.248644 0.737750 F\n0.023572 0.416305 0.510802 F\n0.583694 0.976427 0.489198 F\n0.671487 0.774928 0.586393 F\n0.357150 0.140893 0.238491 F\n0.328513 0.225071 0.086393 F\n0.859107 0.642850 0.761509 F\n0.449444 0.737289 0.933867 F\n0.335112 0.200771 0.570732 F\n0.112636 0.325352 0.729019 F\n0.140893 0.357149 0.261509 F\n0.203137 0.867888 0.894089 F\n0.416305 0.023572 0.989198 F\n0.664888 0.799228 0.070732 F\n0.767229 0.125997 0.929208 F\n0.474675 0.725612 0.400572 F\n0.274387 0.525324 0.599428 F\n0.737289 0.449444 0.566133 F\n0.449748 0.534407 0.843236 F\n0.225071 0.328512 0.413607 F\n0.799229 0.664888 0.429268 F\n0.534407 0.449747 0.656764 F\n0.248644 0.708562 0.762250 F\n0.401190 0.965553 0.676567 F\n0.477368 0.522631 0.500000 F\n0.887363 0.674647 0.229019 F\n0.465592 0.550252 0.156764 F\n0.200771 0.335112 0.929268 F\n0.796862 0.132111 0.394089 F\n0.867889 0.203138 0.605911 F\n0.550252 0.465592 0.343236 F\n0.642850 0.859106 0.738491 F\n0.547942 0.987866 0.833579 F\n0.012133 0.452057 0.166421 F\n0.725612 0.474675 0.099428 F\n0.598809 0.034446 0.176567 F\n0.232770 0.874002 0.429208 F\n0.522632 0.477368 0.000000 F\n0.525324 0.274387 0.900572 F\n0.674648 0.887363 0.270981 F\n0.125997 0.767228 0.570792 F\n0.976427 0.583694 0.010802 F\n0.751355 0.291437 0.262250 F\n0.262710 0.550555 0.066133 F\n",
"nsites": 78,
"nelements": 4,
"elements": [
"K",
"Ca",
"Al",
"F"
],
"chemical_system": "Al-Ca-F-K",
"density": 3.011491551122765,
"density_atomic": 0.07752178665664575,
"volume": 1006.168760602388,
"volume_molar": 7.768320390592722,
"formula_full": "K6 Ca6 Al12 F54",
"formula_reduced": "KCaAl2F9",
"formula_anonymous": "ABC2D9",
"energy_above_hull": 0.0,
"spacegroup": 20
},
{
"id": "jvasp-60156",
"created_at": "2022-09-04T14:38:18.065431Z",
"updated_at": "2022-09-04T14:38:18.065448Z",
"structure_string": "Zn12 Ge12 Sb8 O48\n1.0\n10.308412 0.000000 -3.644574\n-5.154206 8.927346 -3.644574\n-0.000000 -0.000000 10.933721\nZn Ge Sb O\n12 12 8 48\ndirect\n0.625000 0.250000 0.875000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.750000 0.125000 0.375000 Zn\n0.125000 0.250000 0.375000 Zn\n0.375000 0.750000 0.125000 Zn\n0.250000 0.375000 0.125000 Zn\n0.875000 0.625000 0.250000 Zn\n0.250000 0.875000 0.625000 Zn\n0.750000 0.625000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.625000 0.875000 0.750000 Zn\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.625000 0.750000 0.375000 Ge\n0.125000 0.875000 0.250000 Ge\n0.750000 0.875000 0.125001 Ge\n0.125000 0.750000 0.875000 Ge\n0.250000 0.625000 0.375000 Ge\n0.875000 0.125000 0.750000 Ge\n0.375000 0.250000 0.625000 Ge\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n-0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.907390 0.133813 0.601543 O\n0.305847 0.898457 0.032271 O\n0.273578 0.467729 0.366187 O\n0.273578 0.305848 0.907391 O\n0.467729 0.366187 0.273578 O\n0.898457 0.366187 0.592610 O\n0.366187 0.273578 0.467729 O\n0.226422 0.133813 0.032271 O\n0.133813 0.601543 0.907391 O\n0.194152 0.226422 0.592609 O\n0.032271 0.305848 0.898457 O\n0.226422 0.592610 0.194153 O\n0.898457 0.032271 0.305848 O\n0.601543 0.907391 0.133813 O\n0.194152 0.467729 0.601543 O\n0.592609 0.898457 0.366188 O\n0.305847 0.907391 0.273578 O\n0.467729 0.601543 0.194153 O\n0.366187 0.592610 0.898457 O\n0.907390 0.273578 0.305848 O\n0.032271 0.226422 0.133813 O\n0.592609 0.194153 0.226422 O\n0.773578 0.866188 0.967730 O\n0.633813 0.726422 0.532271 O\n0.805847 0.773578 0.407391 O\n0.773578 0.407391 0.805848 O\n0.092609 0.866188 0.398457 O\n0.694152 0.101543 0.967729 O\n0.726422 0.532271 0.633813 O\n0.726422 0.694153 0.092610 O\n0.532271 0.633813 0.726422 O\n0.101543 0.633813 0.407391 O\n0.133813 0.032271 0.226422 O\n0.398457 0.805848 0.532271 O\n0.866187 0.967730 0.773578 O\n0.967729 0.773578 0.866188 O\n0.092609 0.726422 0.694153 O\n0.633813 0.407391 0.101543 O\n0.532271 0.398457 0.805848 O\n0.694152 0.092609 0.726422 O\n0.407391 0.101543 0.633813 O\n0.805847 0.532271 0.398457 O\n0.398457 0.092609 0.866187 O\n0.101543 0.967730 0.694153 O\n0.601543 0.194153 0.467729 O\n0.967729 0.694153 0.101544 O\n0.866187 0.398457 0.092610 O\n0.407390 0.805848 0.773578 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Zn",
"Ge",
"Sb",
"O"
],
"chemical_system": "Ge-O-Sb-Zn",
"density": 5.608826901137828,
"density_atomic": 0.07950745724064916,
"volume": 1006.1949253119747,
"volume_molar": 7.574309340282999,
"formula_full": "Zn12 Ge12 Sb8 O48",
"formula_reduced": "Zn3Ge3(SbO6)2",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 1.8148786625,
"spacegroup": 230
},
{
"id": "jvasp-77062",
"created_at": "2022-09-04T14:37:14.574047Z",
"updated_at": "2022-09-04T14:37:14.574075Z",
"structure_string": "Li2 In1 Sb1\n1.0\n-9.681573 0.001252 -5.587615\n-9.740866 0.055806 5.690193\n-6.501079 9.219309 0.078716\nLi In Sb\n2 1 1\ndirect\n0.736044 0.000005 0.000005 Li\n0.263956 0.999995 0.999995 Li\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 -0.000000 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"In",
"Sb"
],
"chemical_system": "In-Li-Sb",
"density": 0.4127750149229294,
"density_atomic": 0.003969958065856452,
"volume": 1007.5673177512688,
"volume_molar": 151.69280531684467,
"formula_full": "Li2 In1 Sb1",
"formula_reduced": "Li2InSb",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.8712540175,
"spacegroup": 71
},
{
"id": "jvasp-98063",
"created_at": "2022-09-04T14:36:20.020841Z",
"updated_at": "2022-09-04T14:36:20.020868Z",
"structure_string": "Nd12 S8 Cl20\n1.0\n6.563870 0.000000 0.000000\n0.000000 7.016178 -0.962460\n0.000000 0.025772 21.898778\nNd S Cl\n12 8 20\ndirect\n0.044052 0.662713 0.099469 Nd\n0.454880 0.292232 0.404478 Nd\n0.955948 0.337287 0.900531 Nd\n0.456251 0.639115 0.250772 Nd\n0.455948 0.162713 0.099469 Nd\n0.956251 0.860885 0.749228 Nd\n0.043749 0.139114 0.250772 Nd\n0.543749 0.360885 0.749228 Nd\n0.045120 0.792232 0.404478 Nd\n0.545120 0.707768 0.595522 Nd\n0.544052 0.837287 0.900531 Nd\n0.954880 0.207767 0.595522 Nd\n0.814481 0.536624 0.667848 S\n0.185378 0.400273 0.173751 S\n0.185519 0.463376 0.332152 S\n0.314622 0.900273 0.173751 S\n0.685519 0.036624 0.667848 S\n0.814621 0.599727 0.826249 S\n0.685378 0.099727 0.826249 S\n0.314481 0.963376 0.332152 S\n0.864446 0.770196 0.244604 Cl\n0.734160 0.402000 0.510761 Cl\n0.667481 0.616637 0.373655 Cl\n0.822975 0.662831 0.981627 Cl\n0.677025 0.162831 0.981627 Cl\n0.322975 0.837169 0.018373 Cl\n0.635554 0.270196 0.244604 Cl\n0.832519 0.116637 0.373655 Cl\n0.332519 0.383363 0.626345 Cl\n0.350932 0.477345 0.881812 Cl\n0.850932 0.022655 0.118188 Cl\n0.177025 0.337169 0.018373 Cl\n0.649068 0.522655 0.118188 Cl\n0.765840 0.902000 0.510761 Cl\n0.135554 0.229803 0.755396 Cl\n0.234160 0.098000 0.489239 Cl\n0.265840 0.598000 0.489239 Cl\n0.167481 0.883363 0.626346 Cl\n0.364446 0.729804 0.755396 Cl\n0.149068 0.977345 0.881812 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nd",
"S",
"Cl"
],
"chemical_system": "Cl-Nd-S",
"density": 4.43911491675799,
"density_atomic": 0.03965604822839022,
"volume": 1008.6733748564371,
"volume_molar": 15.185932610624274,
"formula_full": "Nd12 S8 Cl20",
"formula_reduced": "Nd3S2Cl5",
"formula_anonymous": "A2B3C5",
"energy_above_hull": 0.8646494837499998,
"spacegroup": 14
},
{
"id": "jvasp-29341",
"created_at": "2022-09-04T14:37:50.581511Z",
"updated_at": "2022-09-04T14:37:50.581529Z",
"structure_string": "Bi4 Au4 Br24\n1.0\n7.266249 -0.009382 -0.544875\n-3.839038 9.580459 -2.790226\n-0.006312 -0.099484 14.532175\nBi Au Br\n4 4 24\ndirect\n0.590789 0.921489 0.620164 Bi\n0.409212 0.078512 0.379837 Bi\n0.977141 0.312427 0.869749 Bi\n0.022859 0.687573 0.130252 Bi\n0.299778 0.635096 0.765486 Au\n0.700223 0.364905 0.234515 Au\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.243941 0.895389 0.030530 Br\n0.734286 0.800164 0.025059 Br\n0.265714 0.199836 0.974941 Br\n0.590053 0.184694 0.738838 Br\n0.759700 0.046573 0.482920 Br\n0.993929 0.057903 0.723948 Br\n0.006071 0.942097 0.276053 Br\n0.756060 0.104611 0.969470 Br\n0.240300 0.953428 0.517080 Br\n0.409948 0.815306 0.261163 Br\n0.214415 0.285822 0.489717 Br\n0.654887 0.581828 0.227853 Br\n0.275998 0.627292 0.493156 Br\n0.724002 0.372709 0.506844 Br\n0.727387 0.436857 0.978518 Br\n0.345113 0.418173 0.772148 Br\n0.049503 0.467723 0.218512 Br\n0.950497 0.532278 0.781488 Br\n0.752646 0.154477 0.249506 Br\n0.247355 0.845523 0.750494 Br\n0.350535 0.258176 0.247748 Br\n0.649466 0.741825 0.752252 Br\n0.785586 0.714179 0.510283 Br\n0.272613 0.563144 0.021482 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Bi",
"Au",
"Br"
],
"chemical_system": "Au-Bi-Br",
"density": 5.829119217938623,
"density_atomic": 0.0317189315471026,
"volume": 1008.8612207028478,
"volume_molar": 18.985950869931177,
"formula_full": "Bi4 Au4 Br24",
"formula_reduced": "BiAuBr6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0638958124999999,
"spacegroup": 2
},
{
"id": "jvasp-87859",
"created_at": "2022-09-04T14:35:40.845385Z",
"updated_at": "2022-09-04T14:35:40.845395Z",
"structure_string": "Ba12 Al8 Si12 O48\n1.0\n10.320051 0.000000 -3.648689\n-5.160026 8.937427 -3.648689\n-0.000000 0.000000 10.946068\nBa Al Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ba\n0.250000 0.875000 0.625000 Ba\n0.875000 0.625000 0.250000 Ba\n0.625000 0.875000 0.750000 Ba\n0.875000 0.750000 0.625000 Ba\n0.625000 0.250000 0.875000 Ba\n0.375000 0.750000 0.125000 Ba\n0.750000 0.125000 0.375000 Ba\n0.125000 0.375000 0.750000 Ba\n0.375000 0.125000 0.250000 Ba\n0.125000 0.250000 0.375000 Ba\n0.750000 0.625000 0.875000 Ba\n-0.000000 0.500000 0.500000 Al\n0.500000 -0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 -0.000000 -0.000000 Al\n0.000000 0.000000 0.500000 Al\n-0.000000 0.500000 -0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 -0.000000 Al\n0.625000 0.750000 0.375000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.875000 0.250000 0.125000 Si\n0.875000 0.125000 0.750000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.250000 0.625000 0.375000 Si\n0.195091 0.184532 0.582450 O\n0.315468 0.510560 0.397918 O\n0.989440 0.304909 0.887358 O\n0.102082 0.612642 0.917550 O\n0.184532 0.582451 0.195091 O\n0.184532 0.102082 0.989441 O\n0.582450 0.195091 0.184532 O\n0.612642 0.195091 0.510559 O\n0.684532 0.695091 0.082450 O\n0.917549 0.315468 0.304909 O\n0.804909 0.815469 0.417550 O\n0.112642 0.602083 0.417550 O\n0.695091 0.082450 0.684532 O\n0.082450 0.684532 0.695091 O\n0.010559 0.815469 0.897918 O\n0.804909 0.489441 0.387358 O\n0.417550 0.112642 0.602082 O\n0.387358 0.804909 0.489441 O\n0.897918 0.010559 0.815468 O\n0.602082 0.417550 0.112642 O\n0.112642 0.010559 0.695091 O\n0.387358 0.082450 0.897918 O\n0.082450 0.897918 0.387358 O\n0.489440 0.602083 0.684532 O\n0.602082 0.684532 0.489441 O\n0.695091 0.112642 0.010559 O\n0.489441 0.387358 0.804909 O\n0.304909 0.917550 0.315468 O\n0.417549 0.804909 0.815468 O\n0.815468 0.417550 0.804909 O\n0.989441 0.184532 0.102082 O\n0.195091 0.510560 0.612642 O\n0.582450 0.887359 0.397918 O\n0.102082 0.989441 0.184532 O\n0.510559 0.612642 0.195091 O\n0.397917 0.582451 0.887358 O\n0.887358 0.989441 0.304909 O\n0.815468 0.897918 0.010559 O\n0.612641 0.917550 0.102082 O\n0.510559 0.397918 0.315468 O\n0.397917 0.315468 0.510559 O\n0.304909 0.887359 0.989441 O\n0.315468 0.304909 0.917550 O\n0.684532 0.489441 0.602082 O\n0.010559 0.695091 0.112642 O\n0.897917 0.387358 0.082450 O\n0.917550 0.102082 0.612642 O\n0.887358 0.397918 0.582450 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ba",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ba-O-Si",
"density": 4.8828532334835755,
"density_atomic": 0.07923872779235858,
"volume": 1009.6073249640795,
"volume_molar": 7.599996779075935,
"formula_full": "Ba12 Al8 Si12 O48",
"formula_reduced": "Ba3Al2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 2.4411030655,
"spacegroup": 230
},
{
"id": "jvasp-22926",
"created_at": "2022-09-04T14:37:31.177542Z",
"updated_at": "2022-09-04T14:37:31.177561Z",
"structure_string": "Ba8 Tb4 Cd6 S20\n1.0\n4.173042 0.000000 -0.000000\n-2.086522 9.057908 -0.000000\n-0.000000 -0.000000 26.737411\nTb Ba Cd S\n4 8 6 20\ndirect\n0.079663 0.159326 0.253563 Tb\n0.496102 0.992203 0.499429 Tb\n0.920337 0.840675 0.753563 Tb\n0.503898 0.007797 0.999429 Tb\n0.160763 0.321527 0.390919 Ba\n0.839237 0.678474 0.890919 Ba\n0.163104 0.326208 0.110787 Ba\n0.836896 0.673792 0.610787 Ba\n0.575350 0.150701 0.655988 Ba\n0.424650 0.849299 0.155988 Ba\n0.405165 0.810331 0.339547 Ba\n0.594835 0.189669 0.839547 Ba\n0.155494 0.310990 0.543806 Cd\n0.844506 0.689011 0.043807 Cd\n0.162324 0.324647 0.961436 Cd\n0.837676 0.675353 0.461436 Cd\n0.217236 0.434472 0.732592 Cd\n0.782764 0.565528 0.232592 Cd\n0.989685 0.979370 0.070493 S\n0.576725 0.153452 0.321046 S\n0.983426 0.966851 0.432193 S\n0.423275 0.846548 0.821046 S\n0.590859 0.181718 0.184211 S\n0.409141 0.818283 0.684211 S\n0.650339 0.300679 0.488696 S\n0.349661 0.699321 0.988696 S\n0.655264 0.310528 0.018554 S\n0.344736 0.689472 0.518554 S\n0.768582 0.537163 0.768164 S\n0.231418 0.462837 0.268164 S\n0.787523 0.575047 0.376633 S\n0.212477 0.424954 0.876633 S\n0.792679 0.585358 0.131661 S\n0.207321 0.414642 0.631661 S\n0.927637 0.855275 0.247199 S\n0.072363 0.144726 0.747199 S\n0.016574 0.033149 0.932193 S\n0.010315 0.020631 0.570493 S\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Tb",
"Ba",
"Cd",
"S"
],
"chemical_system": "Ba-Cd-S-Tb",
"density": 5.0114199682613245,
"density_atomic": 0.0375996310703309,
"volume": 1010.6482143114703,
"volume_molar": 16.01648896164821,
"formula_full": "Ba8 Tb4 Cd6 S20",
"formula_reduced": "Ba4Tb2Cd3S10",
"formula_anonymous": "A2B3C4D10",
"energy_above_hull": 0.9094889436842106,
"spacegroup": 36
},
{
"id": "jvasp-60927",
"created_at": "2022-09-04T14:36:05.100381Z",
"updated_at": "2022-09-04T14:36:05.100409Z",
"structure_string": "K12 As4 Se16\n1.0\n9.382438 0.000000 0.000000\n0.000000 9.847314 0.000000\n0.000000 0.000000 10.943059\nK As Se\n12 4 16\ndirect\n0.858380 0.086411 0.750000 K\n0.641621 0.586411 0.250000 K\n0.141621 0.913589 0.250000 K\n0.358380 0.413589 0.750000 K\n0.933356 0.307701 0.454615 K\n0.566644 0.807701 0.545385 K\n0.066644 0.692299 0.954615 K\n0.433356 0.192299 0.045385 K\n0.066644 0.692299 0.545385 K\n0.433356 0.192299 0.454615 K\n0.933356 0.307701 0.045385 K\n0.566644 0.807701 0.954615 K\n0.223217 0.475097 0.250000 As\n0.276783 0.975097 0.750000 As\n0.776783 0.524902 0.750000 As\n0.723218 0.024902 0.250000 As\n0.503283 0.903466 0.250000 Se\n0.996718 0.403466 0.750000 Se\n0.324974 0.740758 0.750000 Se\n0.175026 0.240758 0.250000 Se\n0.675026 0.259242 0.250000 Se\n0.824974 0.759241 0.750000 Se\n0.853660 0.971506 0.429359 Se\n0.646340 0.471506 0.570641 Se\n0.353660 0.528493 0.070641 Se\n0.146340 0.028493 0.570641 Se\n0.353660 0.528493 0.429359 Se\n0.853660 0.971506 0.070641 Se\n0.646340 0.471506 0.929359 Se\n0.003282 0.596534 0.250000 Se\n0.146340 0.028493 0.929359 Se\n0.496718 0.096534 0.750000 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"As",
"Se"
],
"chemical_system": "As-K-Se",
"density": 3.3377120789347305,
"density_atomic": 0.03165029395375258,
"volume": 1011.0490615587461,
"volume_molar": 19.027124262414606,
"formula_full": "K12 As4 Se16",
"formula_reduced": "K3AsSe4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.6343524020833333,
"spacegroup": 62
}
]
}