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=4575",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=4573",
"results": [
{
"id": "jvasp-119041",
"created_at": "2022-09-04T14:38:49.584629Z",
"updated_at": "2022-09-04T14:38:49.584653Z",
"structure_string": "Ca16 In6\n1.0\n9.323021 -0.004312 -1.813541\n-5.115795 7.945005 -1.479464\n-0.011372 -0.020498 9.636640\nCa In\n16 6\ndirect\n0.921125 0.769163 0.391880 Ca\n0.228013 0.846854 0.202850 Ca\n0.537753 0.705337 0.794260 Ca\n0.961079 0.061272 0.171267 Ca\n0.038921 0.938728 0.828734 Ca\n0.771988 0.153146 0.797151 Ca\n0.879355 0.399494 0.146042 Ca\n0.667612 0.120852 0.388016 Ca\n0.462247 0.294663 0.205740 Ca\n0.332388 0.879147 0.611985 Ca\n0.297923 0.501436 0.387180 Ca\n0.120645 0.600505 0.853959 Ca\n0.533644 0.703002 0.149200 Ca\n0.466357 0.296997 0.850801 Ca\n0.702077 0.498564 0.612820 Ca\n0.078875 0.230836 0.608120 Ca\n0.500000 0.000000 0.000000 In\n0.826775 0.662090 -0.000132 In\n0.676125 0.838881 0.525389 In\n0.000000 0.500000 0.500000 In\n0.173225 0.337910 0.000133 In\n0.323876 0.161119 0.474612 In\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Ca",
"In"
],
"chemical_system": "Ca-In",
"density": 3.0980777549343377,
"density_atomic": 0.03085768340750338,
"volume": 712.9504736136629,
"volume_molar": 19.51585503186429,
"formula_full": "Ca16 In6",
"formula_reduced": "Ca8In3",
"formula_anonymous": "A3B8",
"energy_above_hull": 0.0,
"spacegroup": 2
},
{
"id": "jvasp-12795",
"created_at": "2022-09-04T14:37:50.417920Z",
"updated_at": "2022-09-04T14:37:50.417944Z",
"structure_string": "Na12 Ga4 Se12\n1.0\n7.224569 0.000000 0.000000\n0.000000 7.478247 -0.096382\n0.000000 -0.033924 13.203503\nNa Ga Se\n12 4 12\ndirect\n0.470548 0.725617 0.785130 Na\n0.970548 0.774385 0.714870 Na\n0.529452 0.274384 0.214870 Na\n0.029452 0.225616 0.285130 Na\n0.499690 0.331557 0.607059 Na\n0.999690 0.168444 0.892940 Na\n0.500310 0.668444 0.392941 Na\n0.000310 0.831557 0.107060 Na\n0.499526 0.216192 0.899127 Na\n0.999526 0.283809 0.600872 Na\n0.500474 0.783809 0.100873 Na\n0.000474 0.716192 0.399127 Na\n0.642978 0.086250 0.416015 Ga\n0.142978 0.413750 0.083985 Ga\n0.357022 0.913751 0.583985 Ga\n0.857022 0.586251 0.916015 Ga\n0.703105 0.921940 0.572214 Se\n0.203105 0.578061 0.927786 Se\n0.296895 0.078061 0.427786 Se\n0.796895 0.421940 0.072214 Se\n0.255300 0.074674 0.731426 Se\n0.755300 0.425327 0.768574 Se\n0.744700 0.925327 0.268574 Se\n0.244700 0.574674 0.231426 Se\n0.740560 0.884254 0.926685 Se\n0.240560 0.615748 0.573315 Se\n0.259440 0.115747 0.073315 Se\n0.759440 0.384253 0.426685 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Ga",
"Se"
],
"chemical_system": "Ga-Na-Se",
"density": 3.4971649416826596,
"density_atomic": 0.039252877209467206,
"volume": 713.3235062128597,
"volume_molar": 15.341909149394914,
"formula_full": "Na12 Ga4 Se12",
"formula_reduced": "Na3GaSe3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.1173099178571429,
"spacegroup": 14
},
{
"id": "jvasp-112553",
"created_at": "2022-09-04T14:38:41.346546Z",
"updated_at": "2022-09-04T14:38:41.346562Z",
"structure_string": "Ba4 Ho8 S16\n1.0\n4.024385 -0.000000 0.000000\n0.000000 12.242950 0.000000\n-0.000000 -0.000000 14.478717\nBa Ho S\n4 8 16\ndirect\n0.250000 0.757826 0.337702 Ba\n0.250000 0.257826 0.162298 Ba\n0.750001 0.242174 0.662298 Ba\n0.750001 0.742174 0.837702 Ba\n0.750001 0.078560 0.398545 Ho\n0.750001 0.578560 0.101455 Ho\n0.250000 0.421440 0.898545 Ho\n0.250000 0.921440 0.601455 Ho\n0.750001 0.567256 0.608256 Ho\n0.250000 0.932744 0.108256 Ho\n0.250000 0.432744 0.391744 Ho\n0.750001 0.067256 0.891744 Ho\n0.250000 0.022396 0.282854 S\n0.250000 0.918502 0.922931 S\n0.250000 0.418502 0.577070 S\n0.750001 0.477604 0.782854 S\n0.750001 0.977604 0.717147 S\n0.250000 0.522396 0.217146 S\n0.750001 0.375657 0.023142 S\n0.250000 0.707454 0.661923 S\n0.250000 0.624343 0.976858 S\n0.250000 0.124343 0.523142 S\n0.750001 0.292546 0.338077 S\n0.750001 0.792546 0.161923 S\n0.750001 0.581498 0.422930 S\n0.250000 0.207454 0.838077 S\n0.750001 0.875657 0.476858 S\n0.750001 0.081498 0.077070 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Ho",
"S"
],
"chemical_system": "Ba-Ho-S",
"density": 5.544175765745516,
"density_atomic": 0.03925024341305119,
"volume": 713.3713721298772,
"volume_molar": 15.342938632573077,
"formula_full": "Ba4 Ho8 S16",
"formula_reduced": "Ba(HoS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.318589586190476,
"spacegroup": 62
},
{
"id": "jvasp-97751",
"created_at": "2022-09-04T14:38:16.829051Z",
"updated_at": "2022-09-04T14:38:16.829073Z",
"structure_string": "C16 Se8 N16\n1.0\n6.710461 0.000000 0.000000\n0.000000 8.437974 0.000000\n0.000000 0.000000 12.600302\nC Se N\n16 8 16\ndirect\n0.725920 0.686751 0.636368 C\n0.842374 0.485409 0.624059 C\n0.157626 0.514590 0.375941 C\n0.842374 0.985409 0.875941 C\n0.657626 0.985409 0.375941 C\n0.157626 0.014590 0.124059 C\n0.657626 0.485409 0.124059 C\n0.342374 0.514590 0.875941 C\n0.274080 0.813248 0.136368 C\n0.774080 0.686751 0.136368 C\n0.588199 0.893753 0.888662 C\n0.225920 0.813248 0.636368 C\n0.342374 0.014590 0.624059 C\n0.911800 0.893753 0.388662 C\n0.774080 0.186751 0.363632 C\n0.411801 0.106247 0.111338 C\n0.225920 0.313249 0.863632 Se\n0.725920 0.186751 0.863632 Se\n0.274080 0.313249 0.363632 Se\n0.911800 0.393753 0.111338 Se\n0.088199 0.606246 0.888662 Se\n0.411801 0.606246 0.388662 Se\n0.088199 0.106247 0.611338 Se\n0.588199 0.393753 0.611338 Se\n0.344403 0.687483 0.143354 N\n0.564337 0.671313 0.396180 N\n0.655597 0.312517 0.856646 N\n0.435663 0.828686 0.896180 N\n0.064337 0.328686 0.103820 N\n0.655597 0.812516 0.643354 N\n0.844403 0.312517 0.356646 N\n0.155597 0.687483 0.643354 N\n0.064337 0.828686 0.396180 N\n0.935663 0.171314 0.603820 N\n0.844403 0.812516 0.143354 N\n0.344403 0.187483 0.356646 N\n0.155597 0.187483 0.856646 N\n0.435663 0.328686 0.603820 N\n0.564337 0.171314 0.103820 N\n0.935663 0.671313 0.896180 N\n",
"nsites": 40,
"nelements": 3,
"elements": [
"C",
"Se",
"N"
],
"chemical_system": "C-N-Se",
"density": 2.439055298602398,
"density_atomic": 0.05606457025272548,
"volume": 713.463062673801,
"volume_molar": 10.74143747620583,
"formula_full": "C16 Se8 N16",
"formula_reduced": "C2SeN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 5.193919973333333,
"spacegroup": 1
},
{
"id": "jvasp-40171",
"created_at": "2022-09-04T14:38:16.862745Z",
"updated_at": "2022-09-04T14:38:16.862763Z",
"structure_string": "K4 Si4 Bi4 S16\n1.0\n0.000000 6.546008 -0.016297\n6.712770 0.000000 0.000000\n0.000000 -5.215280 -16.227023\nK Si Bi S\n4 4 4 16\ndirect\n0.219886 0.246877 0.965105 K\n0.780114 0.746877 0.534895 K\n0.780114 0.753123 0.034895 K\n0.219886 0.253123 0.465105 K\n0.292665 0.734108 0.844536 Si\n0.707335 0.234108 0.655464 Si\n0.707335 0.265892 0.155464 Si\n0.292665 0.765892 0.344536 Si\n0.739016 0.711938 0.279076 Bi\n0.260984 0.211938 0.220924 Bi\n0.260984 0.288062 0.720924 Bi\n0.739016 0.788062 0.779076 Bi\n0.903478 0.190755 0.781610 S\n0.096523 0.690755 0.718390 S\n0.487650 0.504307 0.360819 S\n0.512351 0.004307 0.139181 S\n0.512351 0.495693 0.639181 S\n0.487650 0.995693 0.860819 S\n0.090242 0.757540 0.421342 S\n0.480961 0.996783 0.630735 S\n0.909758 0.242460 0.578658 S\n0.090242 0.742460 0.921342 S\n0.519039 0.003217 0.369265 S\n0.480961 0.503217 0.130735 S\n0.903478 0.309245 0.281610 S\n0.519039 0.496783 0.869265 S\n0.909758 0.257540 0.078658 S\n0.096523 0.809245 0.218390 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Si",
"Bi",
"S"
],
"chemical_system": "Bi-K-S-Si",
"density": 3.7642782004893944,
"density_atomic": 0.03923679451844472,
"volume": 713.615888954373,
"volume_molar": 15.348197613770582,
"formula_full": "K4 Si4 Bi4 S16",
"formula_reduced": "KSiBiS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.6164529857142855,
"spacegroup": 14
},
{
"id": "jvasp-25025",
"created_at": "2022-09-04T14:38:28.427103Z",
"updated_at": "2022-09-04T14:38:28.427135Z",
"structure_string": "Ba10 P6 Cl2 O24\n1.0\n5.172889 -8.959706 0.000000\n5.172889 8.959706 -0.000000\n0.000000 -0.000000 7.701696\nBa P Cl O\n10 6 2 24\ndirect\n0.333333 0.666667 -0.000604 Ba\n0.015966 0.756239 0.750000 Ba\n0.984034 0.243761 0.250000 Ba\n0.243761 0.259728 0.750000 Ba\n0.259728 0.015966 0.250000 Ba\n0.666667 0.333333 0.499396 Ba\n0.333333 0.666667 0.500604 Ba\n0.740273 0.984034 0.750000 Ba\n0.756239 0.740273 0.250000 Ba\n0.666667 0.333333 0.000604 Ba\n0.406474 0.035212 0.750000 P\n0.371261 0.406474 0.250000 P\n0.593527 0.964788 0.250000 P\n0.964788 0.371261 0.750000 P\n0.628739 0.593527 0.750000 P\n0.035212 0.628739 0.250000 P\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.730136 0.643972 0.913969 O\n0.086164 0.730136 0.413968 O\n0.913836 0.269863 0.913969 O\n0.580530 0.116421 0.750000 O\n0.522879 0.659976 0.750000 O\n0.269863 0.356028 0.413968 O\n0.730136 0.643972 0.586032 O\n0.419470 0.883579 0.250000 O\n0.116421 0.535890 0.250000 O\n0.464110 0.580530 0.250000 O\n0.643972 0.913836 0.086032 O\n0.862903 0.522879 0.250000 O\n0.086164 0.730136 0.086032 O\n0.340024 0.862903 0.750000 O\n0.913836 0.269863 0.586032 O\n0.883579 0.464110 0.750000 O\n0.477121 0.340024 0.250000 O\n0.643972 0.913836 0.413968 O\n0.137097 0.477121 0.750000 O\n0.356028 0.086164 0.913969 O\n0.269863 0.356028 0.086032 O\n0.356028 0.086164 0.586032 O\n0.535890 0.419470 0.750000 O\n0.659976 0.137097 0.250000 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ba",
"P",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-O-P",
"density": 4.684531643233837,
"density_atomic": 0.05883096930938477,
"volume": 713.9097059429229,
"volume_molar": 10.236344616948784,
"formula_full": "Ba10 P6 Cl2 O24",
"formula_reduced": "Ba5P3ClO12",
"formula_anonymous": "AB3C5D12",
"energy_above_hull": 2.071844877023809,
"spacegroup": 176
},
{
"id": "jvasp-12821",
"created_at": "2022-09-04T14:38:30.323782Z",
"updated_at": "2022-09-04T14:38:30.323815Z",
"structure_string": "K12 B4 S12\n1.0\n6.231085 0.000000 0.000000\n0.000000 9.143032 -4.037513\n0.000000 -0.130724 12.588965\nK B S\n12 4 12\ndirect\n0.958169 0.891094 0.649758 K\n0.041830 0.108906 0.350243 K\n0.541830 0.891094 0.149757 K\n0.682254 0.220626 0.605419 K\n0.182255 0.779374 0.894582 K\n0.317745 0.779374 0.394582 K\n0.817744 0.220626 0.105419 K\n0.789677 0.541069 0.912486 K\n0.289677 0.458931 0.587515 K\n0.210323 0.458931 0.087515 K\n0.710322 0.541069 0.412485 K\n0.458169 0.108906 0.850243 K\n0.855539 0.731399 0.241756 B\n0.644459 0.731399 0.741756 B\n0.144460 0.268601 0.758245 B\n0.355540 0.268601 0.258245 B\n0.689467 0.850644 0.896314 S\n0.559540 0.215395 0.339975 S\n0.059541 0.784604 0.160026 S\n0.189467 0.149357 0.603687 S\n0.310533 0.149356 0.103686 S\n0.810532 0.850644 0.396314 S\n0.813580 0.569703 0.667533 S\n0.313580 0.430297 0.832468 S\n0.186420 0.430297 0.332468 S\n0.686419 0.569703 0.167533 S\n0.440459 0.784605 0.660026 S\n0.940459 0.215396 0.839975 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"B",
"S"
],
"chemical_system": "B-K-S",
"density": 2.0868546976671585,
"density_atomic": 0.03922023013529287,
"volume": 713.9172795114175,
"volume_molar": 15.354679815050075,
"formula_full": "K12 B4 S12",
"formula_reduced": "K3BS3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.0339937976190476,
"spacegroup": 14
},
{
"id": "jvasp-59070",
"created_at": "2022-09-04T14:38:32.846800Z",
"updated_at": "2022-09-04T14:38:32.846835Z",
"structure_string": "K12 B4 S12\n1.0\n0.000000 9.994618 0.237244\n6.230045 0.000000 0.000000\n0.000000 -4.923002 -11.585480\nK B S\n12 4 12\ndirect\n0.459064 0.710764 0.587620 K\n0.540936 0.210763 0.912380 K\n0.540936 0.289237 0.412380 K\n0.459064 0.789237 0.087620 K\n0.779322 0.818064 0.894727 K\n0.220679 0.318063 0.605273 K\n0.220678 0.181937 0.105273 K\n0.779322 0.681937 0.394727 K\n0.108766 0.542346 0.850166 K\n0.891235 0.042345 0.649834 K\n0.891235 0.457655 0.149834 K\n0.108766 0.957655 0.350166 K\n0.268612 0.643974 0.258259 B\n0.731389 0.143973 0.241742 B\n0.731389 0.356027 0.741742 B\n0.268612 0.856027 0.758259 B\n0.430204 0.686907 0.832450 S\n0.569797 0.186907 0.667551 S\n0.569797 0.313094 0.167551 S\n0.430204 0.813094 0.332450 S\n0.149495 0.810958 0.603742 S\n0.850506 0.310958 0.896259 S\n0.850506 0.189043 0.396259 S\n0.149495 0.689043 0.103742 S\n0.215391 0.439861 0.339963 S\n0.784609 0.939861 0.160038 S\n0.784609 0.560140 0.660038 S\n0.215392 0.060139 0.839963 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"B",
"S"
],
"chemical_system": "B-K-S",
"density": 2.0862746875064277,
"density_atomic": 0.03920932945686514,
"volume": 714.1157573429887,
"volume_molar": 15.358948605905292,
"formula_full": "K12 B4 S12",
"formula_reduced": "K3BS3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.0339937976190476,
"spacegroup": 14
},
{
"id": "jvasp-5632",
"created_at": "2022-09-04T14:37:40.063999Z",
"updated_at": "2022-09-04T14:37:40.064035Z",
"structure_string": "Ta6 Te2 I14\n1.0\n3.827041 -6.628628 0.000000\n3.827041 6.628628 0.000000\n0.000000 0.000000 14.080248\nTa Te I\n6 2 14\ndirect\n0.130506 0.869494 0.750105 Ta\n0.261013 0.130506 0.250105 Ta\n0.869494 0.738987 0.250105 Ta\n0.130506 0.261013 0.750105 Ta\n0.738987 0.869494 0.750105 Ta\n0.869494 0.130506 0.250105 Ta\n0.000000 0.000000 0.900395 Te\n0.000000 0.000000 0.400395 Te\n0.830582 0.661164 0.618117 I\n0.169418 0.338836 0.118117 I\n0.661164 0.830582 0.118117 I\n0.830582 0.169418 0.618117 I\n0.666667 0.333333 0.144786 I\n0.333333 0.666667 0.644786 I\n0.996470 0.498234 0.859617 I\n0.003530 0.501765 0.359617 I\n0.498234 0.501765 0.359617 I\n0.338836 0.169418 0.618117 I\n0.501765 0.003530 0.859617 I\n0.498234 0.996470 0.359617 I\n0.501765 0.498234 0.859617 I\n0.169418 0.830582 0.118117 I\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ta",
"Te",
"I"
],
"chemical_system": "I-Ta-Te",
"density": 7.246619254931114,
"density_atomic": 0.030796092751275428,
"volume": 714.376339157144,
"volume_molar": 19.554885772808273,
"formula_full": "Ta6 Te2 I14",
"formula_reduced": "Ta3TeI7",
"formula_anonymous": "AB3C7",
"energy_above_hull": 2.028157208333333,
"spacegroup": 186
},
{
"id": "jvasp-58952",
"created_at": "2022-09-04T14:38:14.573145Z",
"updated_at": "2022-09-04T14:38:14.573169Z",
"structure_string": "Ta6 Te2 I14\n1.0\n3.827042 -6.628630 -0.000000\n3.827042 6.628630 0.000000\n0.000000 -0.000000 14.080255\nTa Te I\n6 2 14\ndirect\n0.130506 0.869494 0.750105 Ta\n0.261012 0.130506 0.250105 Ta\n0.869493 0.738987 0.250105 Ta\n0.130506 0.261012 0.750105 Ta\n0.738987 0.869493 0.750105 Ta\n0.869494 0.130506 0.250105 Ta\n0.000000 0.000000 0.900395 Te\n0.000000 0.000000 0.400395 Te\n0.830582 0.661164 0.618117 I\n0.169418 0.338835 0.118117 I\n0.661164 0.830582 0.118117 I\n0.830582 0.169418 0.618117 I\n0.666667 0.333333 0.144786 I\n0.333333 0.666667 0.644785 I\n0.996470 0.498234 0.859616 I\n0.003530 0.501765 0.359616 I\n0.498234 0.501765 0.359616 I\n0.338835 0.169418 0.618117 I\n0.501765 0.003530 0.859616 I\n0.498234 0.996470 0.359616 I\n0.501765 0.498234 0.859616 I\n0.169418 0.830582 0.118117 I\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ta",
"Te",
"I"
],
"chemical_system": "I-Ta-Te",
"density": 7.246611572285583,
"density_atomic": 0.03079606010219369,
"volume": 714.377096518034,
"volume_molar": 19.55490650432594,
"formula_full": "Ta6 Te2 I14",
"formula_reduced": "Ta3TeI7",
"formula_anonymous": "AB3C7",
"energy_above_hull": 2.028157208333333,
"spacegroup": 186
},
{
"id": "jvasp-59006",
"created_at": "2022-09-04T14:38:36.464956Z",
"updated_at": "2022-09-04T14:38:36.464977Z",
"structure_string": "Rb12 Cl8 O2\n1.0\n8.940063 0.026104 0.176091\n0.173169 8.938424 0.176091\n0.026538 0.026104 8.941758\nRb Cl O\n12 8 2\ndirect\n0.930318 0.058898 0.712201 Rb\n0.558899 0.430318 0.212201 Rb\n0.941101 0.287799 0.069682 Rb\n0.069682 0.941101 0.287799 Rb\n0.287800 0.069681 0.941101 Rb\n0.787799 0.441100 0.569682 Rb\n0.569682 0.787798 0.441101 Rb\n0.441101 0.569681 0.787799 Rb\n0.058899 0.712200 0.930318 Rb\n0.712200 0.930317 0.058899 Rb\n0.212201 0.558898 0.430318 Rb\n0.430318 0.212200 0.558899 Rb\n0.873389 0.626610 0.250000 Cl\n0.250000 0.873388 0.626611 Cl\n0.626611 0.249999 0.873389 Cl\n0.126611 0.373389 0.750000 Cl\n0.750000 0.126610 0.373389 Cl\n0.373389 0.749999 0.126611 Cl\n0.250000 0.250000 0.250000 Cl\n0.750000 0.749999 0.750000 Cl\n0.000000 0.000000 0.000000 O\n0.500000 0.499999 0.500000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Rb",
"Cl",
"O"
],
"chemical_system": "Cl-O-Rb",
"density": 3.117484958241014,
"density_atomic": 0.030794461835986223,
"volume": 714.4141734696897,
"volume_molar": 19.55592142533422,
"formula_full": "Rb12 Cl8 O2",
"formula_reduced": "Rb6Cl4O",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0,
"spacegroup": 167
},
{
"id": "jvasp-51654",
"created_at": "2022-09-04T14:38:17.157679Z",
"updated_at": "2022-09-04T14:38:17.157706Z",
"structure_string": "Bi8 Pb4 S16\n1.0\n4.112157 0.000000 0.000000\n0.000000 11.841581 0.000000\n0.000000 0.000000 14.671629\nBi Pb S\n8 4 16\ndirect\n0.250000 0.397917 0.402018 Bi\n0.750001 0.602083 0.597982 Bi\n0.750001 0.066989 0.391531 Bi\n0.250000 0.897917 0.097982 Bi\n0.750001 0.102083 0.902018 Bi\n0.250000 0.433011 0.891532 Bi\n0.250000 0.933011 0.608469 Bi\n0.750001 0.566989 0.108469 Bi\n0.750001 0.747433 0.847531 Pb\n0.250000 0.752567 0.347531 Pb\n0.250000 0.252567 0.152469 Pb\n0.750001 0.247433 0.652469 Pb\n0.750001 0.262992 0.299933 S\n0.750001 0.517015 0.786428 S\n0.250000 0.663642 0.987240 S\n0.750001 0.017015 0.713572 S\n0.250000 0.482985 0.213572 S\n0.250000 0.982985 0.286428 S\n0.250000 0.163642 0.512760 S\n0.250000 0.237008 0.799933 S\n0.750001 0.762992 0.200067 S\n0.750001 0.555155 0.408889 S\n0.750001 0.336358 0.012760 S\n0.250000 0.444845 0.591111 S\n0.250000 0.737008 0.700067 S\n0.750001 0.836358 0.487240 S\n0.250000 0.944845 0.908889 S\n0.750001 0.055155 0.091111 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Bi",
"Pb",
"S"
],
"chemical_system": "Bi-Pb-S",
"density": 7.00469097922594,
"density_atomic": 0.03919226088560992,
"volume": 714.4267609802695,
"volume_molar": 15.365637561907352,
"formula_full": "Bi8 Pb4 S16",
"formula_reduced": "Bi2PbS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.4978513457142857,
"spacegroup": 62
}
]
}