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"results": [
{
"id": "jvasp-122065",
"created_at": "2022-09-04T14:38:54.900371Z",
"updated_at": "2022-09-04T14:38:54.900398Z",
"structure_string": "Pr12 Co4 Ge8\n1.0\n4.261941 -0.000000 0.000000\n0.000000 11.600100 0.000000\n-0.000000 -0.000000 12.008194\nPr Co Ge\n12 4 8\ndirect\n0.250000 0.054872 0.881181 Pr\n0.750000 0.202826 0.278096 Pr\n0.250000 0.702826 0.221904 Pr\n0.250000 0.797174 0.721904 Pr\n0.750000 0.627648 0.944755 Pr\n0.750000 0.872352 0.444755 Pr\n0.750000 0.297174 0.778096 Pr\n0.250000 0.127648 0.555245 Pr\n0.750000 0.554872 0.618819 Pr\n0.750000 0.945128 0.118819 Pr\n0.250000 0.445128 0.381181 Pr\n0.250000 0.372352 0.055245 Pr\n0.750000 0.634651 0.368248 Co\n0.750000 0.865349 0.868248 Co\n0.250000 0.365349 0.631751 Co\n0.250000 0.134651 0.131752 Co\n0.750000 0.506581 0.195868 Ge\n0.250000 0.814563 0.977623 Ge\n0.250000 0.685437 0.477623 Ge\n0.750000 0.185437 0.022377 Ge\n0.750000 0.314563 0.522376 Ge\n0.250000 0.493419 0.804131 Ge\n0.250000 0.006581 0.304132 Ge\n0.750000 0.993419 0.695868 Ge\n",
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{
"id": "jvasp-97866",
"created_at": "2022-09-04T14:36:00.540546Z",
"updated_at": "2022-09-04T14:36:00.540575Z",
"structure_string": "Cd8 S8 O24\n1.0\n5.620448 0.014840 0.000000\n-1.473066 8.373730 0.000000\n0.000000 0.000000 12.609381\nCd S O\n8 8 24\ndirect\n0.676915 0.881951 0.420127 Cd\n0.132970 0.644203 0.256161 Cd\n0.323084 0.618048 0.920126 Cd\n0.867030 0.355797 0.743839 Cd\n0.867029 0.855797 0.756161 Cd\n0.323084 0.118048 0.579873 Cd\n0.676916 0.381951 0.079873 Cd\n0.132970 0.144203 0.243839 Cd\n0.905589 0.258389 0.475256 S\n0.905589 0.758389 0.024744 S\n0.094410 0.241611 0.975256 S\n0.094410 0.741611 0.524744 S\n0.462904 0.031766 0.828649 S\n0.537096 0.968234 0.171351 S\n0.537096 0.468234 0.328649 S\n0.462904 0.531766 0.671351 S\n0.995416 0.738746 0.409766 O\n0.754558 0.984445 0.250732 O\n0.336753 0.861292 0.525781 O\n0.004584 0.261254 0.590234 O\n0.915009 0.340162 0.921877 O\n0.084990 0.659838 0.078123 O\n0.684589 0.588595 0.745822 O\n0.754559 0.484445 0.249268 O\n0.509927 0.861169 0.852597 O\n0.490072 0.138831 0.147403 O\n0.245441 0.515555 0.750732 O\n0.684589 0.088595 0.754178 O\n0.004583 0.761254 0.909766 O\n0.490072 0.638831 0.352597 O\n0.245441 0.015555 0.749267 O\n0.336754 0.361292 0.974219 O\n0.509928 0.361169 0.647403 O\n0.315411 0.411405 0.254178 O\n0.663246 0.138708 0.474219 O\n0.915009 0.840162 0.578123 O\n0.315410 0.911405 0.245822 O\n0.995416 0.238746 0.090234 O\n0.663246 0.638708 0.025781 O\n0.084991 0.159838 0.421877 O\n",
"nsites": 40,
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"elements": [
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"S",
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],
"chemical_system": "Cd-O-S",
"density": 4.306518118626487,
"density_atomic": 0.06737125886176298,
"volume": 593.7249900892423,
"volume_molar": 8.938738657617556,
"formula_full": "Cd8 S8 O24",
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"formula_anonymous": "ABC3",
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"spacegroup": 14
},
{
"id": "jvasp-85533",
"created_at": "2022-09-04T14:35:41.379957Z",
"updated_at": "2022-09-04T14:35:41.379980Z",
"structure_string": "Ba6 Pb10\n1.0\n7.273578 0.013468 0.000000\n-1.483169 7.120768 -0.000000\n-0.000000 0.000000 11.458990\nBa Pb\n6 10\ndirect\n0.865035 0.865035 0.750000 Ba\n0.706882 0.293118 0.500000 Ba\n0.293118 0.706882 0.500000 Ba\n0.293118 0.706882 0.000000 Ba\n0.134966 0.134966 0.250000 Ba\n0.706882 0.293118 0.000000 Ba\n0.416335 0.013059 0.750000 Pb\n0.986941 0.583666 0.250000 Pb\n0.196630 0.196630 0.553978 Pb\n0.196630 0.196630 0.946022 Pb\n0.536790 0.536790 0.250000 Pb\n0.803371 0.803371 0.446022 Pb\n0.463210 0.463211 0.750000 Pb\n0.583665 0.986942 0.250000 Pb\n0.013059 0.416335 0.750000 Pb\n0.803371 0.803371 0.053978 Pb\n",
"nsites": 16,
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"elements": [
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"density": 8.09940686613057,
"density_atomic": 0.026948291855876355,
"volume": 593.7296540192782,
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"formula_full": "Ba6 Pb10",
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"formula_anonymous": "A3B5",
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"spacegroup": 63
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{
"id": "jvasp-97873",
"created_at": "2022-09-04T14:36:15.010579Z",
"updated_at": "2022-09-04T14:36:15.010614Z",
"structure_string": "Ca8 Mg4 Si8 O28\n1.0\n7.734508 0.000000 0.000000\n0.000000 8.243789 -3.863289\n0.000000 -0.049310 9.335910\nCa Mg Si O\n8 4 8 28\ndirect\n0.441402 0.715584 0.800044 Ca\n0.283248 0.454426 0.025557 Ca\n0.216752 0.954426 0.525557 Ca\n0.941402 0.784416 0.699956 Ca\n0.558598 0.284416 0.199956 Ca\n0.058598 0.215584 0.300044 Ca\n0.783249 0.045574 0.474443 Ca\n0.716752 0.545574 0.974442 Ca\n0.102959 0.824730 0.110799 Mg\n0.397041 0.324729 0.610799 Mg\n0.897041 0.175271 0.889201 Mg\n0.602959 0.675271 0.389201 Mg\n0.456728 0.875464 0.211975 Si\n0.769643 0.968263 0.081380 Si\n0.956728 0.624536 0.288025 Si\n0.230358 0.031737 0.918620 Si\n0.269643 0.531738 0.418620 Si\n0.043272 0.375464 0.711975 Si\n0.730358 0.468263 0.581380 Si\n0.543272 0.124536 0.788025 Si\n0.060560 0.632800 0.140035 O\n0.728122 0.296564 0.423796 O\n0.053200 0.198677 0.555734 O\n0.228122 0.203436 0.076204 O\n0.732466 0.042571 0.724583 O\n0.068111 0.497024 0.342017 O\n0.318040 0.363378 0.432438 O\n0.767534 0.542571 0.224583 O\n0.560560 0.867200 0.359965 O\n0.181960 0.863379 0.932438 O\n0.818040 0.136622 0.067562 O\n0.771879 0.796564 0.923796 O\n0.232466 0.457429 0.775417 O\n0.568111 0.002976 0.157983 O\n0.446800 0.698677 0.055734 O\n0.402896 0.535642 0.283270 O\n0.681960 0.636622 0.567562 O\n0.553200 0.301323 0.944266 O\n0.902896 0.964358 0.216730 O\n0.939441 0.367200 0.859965 O\n0.946800 0.801323 0.444266 O\n0.431889 -0.002976 0.842017 O\n0.271879 0.703436 0.576204 O\n0.931889 0.502976 0.657983 O\n0.439441 0.132800 0.640035 O\n0.267534 0.957429 0.275417 O\n0.097104 0.035642 0.783270 O\n0.597104 0.464358 0.716730 O\n",
"nsites": 48,
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"elements": [
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"Mg",
"Si",
"O"
],
"chemical_system": "Ca-Mg-O-Si",
"density": 3.049574905333486,
"density_atomic": 0.08083534846158083,
"volume": 593.7996299083599,
"volume_molar": 7.449885321966769,
"formula_full": "Ca8 Mg4 Si8 O28",
"formula_reduced": "Ca2MgSi2O7",
"formula_anonymous": "AB2C2D7",
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},
{
"id": "jvasp-96077",
"created_at": "2022-09-04T14:36:07.481732Z",
"updated_at": "2022-09-04T14:36:07.481772Z",
"structure_string": "K12 Pb4 O10\n1.0\n6.357996 -0.020753 0.664292\n0.109437 7.470440 1.471097\n-0.008186 -0.025274 12.495587\nK Pb O\n12 4 10\ndirect\n0.781015 0.701710 0.124766 K\n0.588796 0.867219 0.625940 K\n0.411204 0.132782 0.374060 K\n0.218985 0.298291 0.875234 K\n0.435440 0.609904 0.364773 K\n0.564561 0.390096 0.635228 K\n0.920242 0.407940 0.384289 K\n0.079759 0.592060 0.615711 K\n0.315826 0.950149 0.122717 K\n0.684174 0.049852 0.877283 K\n0.304481 0.484735 0.123597 K\n0.695519 0.515266 0.876403 K\n0.915370 0.873001 0.355346 Pb\n0.237098 0.788747 0.865368 Pb\n0.762903 0.211254 0.134632 Pb\n0.084631 0.127000 0.644655 Pb\n0.646288 0.946705 0.244271 O\n0.353712 0.053296 0.755729 O\n0.516236 0.243799 0.024111 O\n0.483764 0.756202 0.975889 O\n0.746163 0.673840 0.480771 O\n0.253837 0.326161 0.519229 O\n0.622256 0.385212 0.242835 O\n0.377745 0.614789 0.757165 O\n0.084016 0.693395 0.258013 O\n0.915984 0.306606 0.741987 O\n",
"nsites": 26,
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"elements": [
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"Pb",
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],
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"density": 4.077119194249213,
"density_atomic": 0.04378526661801967,
"volume": 593.8070499107065,
"volume_molar": 13.753806303240848,
"formula_full": "K12 Pb4 O10",
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"formula_anonymous": "A2B5C6",
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"spacegroup": 2
},
{
"id": "jvasp-38488",
"created_at": "2022-09-04T14:38:30.461465Z",
"updated_at": "2022-09-04T14:38:30.461496Z",
"structure_string": "K6 Rb2\n1.0\n4.723080 -8.180615 -0.000000\n4.723080 8.180615 0.000000\n-0.000000 -0.000000 7.685711\nK Rb\n6 2\ndirect\n0.835503 0.164497 0.250000 K\n0.835503 0.671006 0.250000 K\n0.328994 0.164497 0.250000 K\n0.164497 0.835503 0.750000 K\n0.164497 0.328994 0.750000 K\n0.671006 0.835503 0.750000 K\n0.666667 0.333333 0.750000 Rb\n0.333333 0.666667 0.250000 Rb\n",
"nsites": 8,
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"elements": [
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],
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"volume": 593.916377885966,
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"formula_full": "K6 Rb2",
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"spacegroup": 194
},
{
"id": "jvasp-112901",
"created_at": "2022-09-04T14:38:45.363470Z",
"updated_at": "2022-09-04T14:38:45.363500Z",
"structure_string": "Rb4 Ge4 Cl12\n1.0\n7.166605 -0.000000 0.000000\n0.000000 7.766774 0.000000\n-0.000000 -0.000000 10.670260\nRb Ge Cl\n4 4 12\ndirect\n0.971087 0.422123 0.750917 Rb\n0.471087 0.077877 0.250917 Rb\n0.528914 0.922123 0.750917 Rb\n0.028914 0.577876 0.250917 Rb\n0.486984 0.476025 0.515699 Ge\n0.513017 0.523974 0.015699 Ge\n0.013016 0.976025 0.515699 Ge\n0.986984 0.023974 0.015699 Ge\n0.574446 0.499256 0.239752 Cl\n0.925555 -0.000744 0.239752 Cl\n0.700971 0.181239 0.968036 Cl\n0.425555 0.500743 0.739752 Cl\n0.799030 0.681238 0.968036 Cl\n0.172109 0.287781 0.040794 Cl\n0.299029 0.818761 0.468036 Cl\n0.827892 0.712218 0.540794 Cl\n0.074445 0.000744 0.739752 Cl\n0.327892 0.787781 0.040794 Cl\n0.200971 0.318761 0.468036 Cl\n0.672109 0.212219 0.540794 Cl\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.03367447684643324,
"volume": 593.9216247131802,
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"formula_full": "Rb4 Ge4 Cl12",
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"spacegroup": 33
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{
"id": "jvasp-59008",
"created_at": "2022-09-04T14:38:38.621508Z",
"updated_at": "2022-09-04T14:38:38.621543Z",
"structure_string": "Cu12 Sb4 Se12\n1.0\n7.065150 0.000000 0.000000\n0.000000 7.981656 0.000000\n0.000000 0.000000 10.535971\nCu Sb Se\n12 4 12\ndirect\n0.072015 0.667256 0.250000 Cu\n0.572015 0.832745 0.750000 Cu\n0.927985 0.332745 0.750000 Cu\n0.427985 0.167255 0.250000 Cu\n0.227606 0.096361 0.044268 Cu\n0.727606 0.403639 0.955732 Cu\n0.272394 0.596361 0.455732 Cu\n0.772394 0.903639 0.544267 Cu\n0.772394 0.903639 0.955732 Cu\n0.272394 0.596361 0.044268 Cu\n0.727606 0.403639 0.544267 Cu\n0.227606 0.096361 0.455732 Cu\n0.905793 0.242116 0.250000 Sb\n0.405793 0.257884 0.750000 Sb\n0.594207 0.742117 0.250000 Sb\n0.094207 0.757884 0.750000 Sb\n0.341847 0.846597 0.931672 Se\n0.841847 0.653404 0.068328 Se\n0.658153 0.153404 0.431672 Se\n0.158153 0.346596 0.568328 Se\n0.138811 0.984673 0.250000 Se\n0.638811 0.515327 0.750000 Se\n0.361189 0.484673 0.250000 Se\n0.861189 0.015327 0.750000 Se\n0.658153 0.153404 0.068328 Se\n0.158153 0.346596 0.931672 Se\n0.841847 0.653404 0.431672 Se\n0.341847 0.846597 0.568328 Se\n",
"nsites": 28,
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],
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"density": 6.140621571800275,
"density_atomic": 0.04712692157784794,
"volume": 594.1402294598727,
"volume_molar": 12.778557474950185,
"formula_full": "Cu12 Sb4 Se12",
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"formula_anonymous": "AB3C3",
"energy_above_hull": 0.7163096500000001,
"spacegroup": 62
},
{
"id": "jvasp-12925",
"created_at": "2022-09-04T14:37:12.118024Z",
"updated_at": "2022-09-04T14:37:12.118050Z",
"structure_string": "Rb4 Sn2 Te10\n1.0\n7.823149 -0.000000 -3.826935\n-1.872063 7.595857 -3.826935\n0.027198 0.034715 9.965240\nRb Sn Te\n4 2 10\ndirect\n0.246625 0.246625 0.493251 Rb\n0.746625 0.746625 0.493252 Rb\n0.996642 0.996641 0.993283 Rb\n0.496642 0.496641 0.993283 Rb\n0.746662 0.246662 0.493325 Sn\n0.246663 0.746662 0.493325 Sn\n0.454081 0.954080 0.266393 Te\n0.312313 0.454080 0.266393 Te\n0.954081 0.812313 0.266394 Te\n0.812313 0.312312 0.266393 Te\n0.180908 0.680907 0.720141 Te\n0.039233 0.180907 0.720140 Te\n0.680908 0.539233 0.720141 Te\n0.539233 0.039233 0.720140 Te\n0.496639 0.996639 0.993279 Te\n0.996639 0.496638 0.993278 Te\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.184337178948586,
"density_atomic": 0.02692477234816308,
"volume": 594.2482927285209,
"volume_molar": 22.366542907505234,
"formula_full": "Rb4 Sn2 Te10",
"formula_reduced": "Rb2SnTe5",
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"spacegroup": 140
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{
"id": "jvasp-22903",
"created_at": "2022-09-04T14:38:29.279037Z",
"updated_at": "2022-09-04T14:38:29.279062Z",
"structure_string": "K4 Hf4 Pd4 F28\n1.0\n6.267455 0.000000 0.000000\n-0.000000 8.917744 0.000000\n0.000000 0.000000 10.636579\nK Hf Pd F\n4 4 4 28\ndirect\n0.266078 0.000000 0.250000 K\n0.233922 0.500000 0.250000 K\n0.733923 0.000000 0.750000 K\n0.766078 0.500000 0.750000 K\n0.750001 0.750000 0.404927 Hf\n0.750001 0.250000 0.095073 Hf\n0.250000 0.250000 0.595073 Hf\n0.250000 0.750000 0.904927 Hf\n0.750001 0.750000 0.089087 Pd\n0.750001 0.250000 0.410913 Pd\n0.250000 0.750000 0.589087 Pd\n0.250000 0.250000 0.910913 Pd\n0.418849 0.677335 0.736898 F\n0.581152 0.677335 0.236898 F\n0.081151 0.177336 0.763102 F\n0.081151 0.822664 0.736898 F\n0.418849 0.322664 0.763102 F\n0.390620 0.053586 0.612680 F\n0.609381 0.946413 0.387320 F\n0.890621 0.553586 0.387320 F\n0.890621 0.446413 0.112680 F\n0.390620 0.946413 0.887320 F\n0.581152 0.322664 0.263102 F\n0.609381 0.053586 0.112680 F\n0.918849 0.177336 0.263102 F\n0.439651 0.664695 0.451502 F\n0.750001 0.750000 0.589983 F\n0.750001 0.250000 0.910018 F\n0.250000 0.250000 0.410018 F\n0.250000 0.750000 0.089982 F\n0.109380 0.446413 0.612680 F\n0.439651 0.335305 0.048498 F\n0.060349 0.164695 0.048498 F\n0.060349 0.835304 0.451502 F\n0.560350 0.335305 0.548498 F\n0.560350 0.664695 0.951502 F\n0.939651 0.835304 0.951502 F\n0.939651 0.164695 0.548498 F\n0.918849 0.822664 0.236898 F\n0.109380 0.553586 0.887320 F\n",
"nsites": 40,
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"elements": [
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"density": 5.105924148042577,
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"volume": 594.494985092876,
"volume_molar": 8.950331203358502,
"formula_full": "K4 Hf4 Pd4 F28",
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{
"id": "jvasp-12524",
"created_at": "2022-09-04T14:36:47.411378Z",
"updated_at": "2022-09-04T14:36:47.411394Z",
"structure_string": "In2 Sn4 I10\n1.0\n7.909456 0.000000 -3.960517\n-1.983157 7.656801 -3.960517\n-0.017959 -0.023204 9.842289\nIn Sn I\n2 4 10\ndirect\n0.250000 0.250000 0.500000 In\n0.750000 0.750000 0.500000 In\n0.168439 0.668439 -0.000000 Sn\n0.331561 0.168439 -0.000000 Sn\n0.668439 0.831561 -0.000001 Sn\n0.831561 0.331561 -0.000000 Sn\n0.000000 0.000000 0.000000 I\n0.500000 0.500000 -0.000000 I\n0.515623 0.015623 0.716791 I\n0.701168 0.515623 0.716790 I\n0.015623 0.201168 0.716791 I\n0.298832 0.484378 0.283209 I\n0.984378 0.798832 0.283209 I\n0.798832 0.298832 0.283209 I\n0.484377 0.984377 0.283209 I\n0.201168 0.701168 0.716790 I\n",
"nsites": 16,
"nelements": 3,
"elements": [
"In",
"Sn",
"I"
],
"chemical_system": "I-In-Sn",
"density": 5.5113906210559795,
"density_atomic": 0.026908555954695837,
"volume": 594.606415406986,
"volume_molar": 22.380022064874392,
"formula_full": "In2 Sn4 I10",
"formula_reduced": "InSn2I5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 0.0,
"spacegroup": 140
},
{
"id": "jvasp-57109",
"created_at": "2022-09-04T14:38:31.468371Z",
"updated_at": "2022-09-04T14:38:31.468407Z",
"structure_string": "K4 Ge4 Pb2 S12\n1.0\n8.546502 -0.006100 -0.046185\n-3.515192 7.790132 -0.046185\n-0.000408 -0.000631 8.941315\nK Ge Pb S\n4 4 2 12\ndirect\n0.457949 0.735721 0.517154 K\n0.542051 0.264279 0.482847 K\n0.264278 0.542051 0.982847 K\n0.735721 0.457949 0.017154 K\n0.342605 0.025495 0.061866 Ge\n0.657395 0.974505 0.938134 Ge\n0.974505 0.657395 0.438134 Ge\n0.025494 0.342605 0.561866 Ge\n0.981005 0.018995 0.250000 Pb\n0.018995 0.981005 0.750000 Pb\n0.918156 0.523187 0.667629 S\n0.523187 0.918156 0.167629 S\n0.083821 0.816986 0.039030 S\n0.916178 0.183014 0.960971 S\n0.816985 0.083821 0.539029 S\n0.258536 0.347505 0.668232 S\n0.081844 0.476813 0.332372 S\n0.652495 0.741464 0.831768 S\n0.476813 0.081844 0.832371 S\n0.183014 0.916179 0.460971 S\n0.741464 0.652495 0.331768 S\n0.347505 0.258536 0.168233 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Ge",
"Pb",
"S"
],
"chemical_system": "Ge-K-Pb-S",
"density": 3.4771162595903227,
"density_atomic": 0.036968201982759664,
"volume": 595.1060322127603,
"volume_molar": 16.29005587777426,
"formula_full": "K4 Ge4 Pb2 S12",
"formula_reduced": "K2Ge2PbS6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 1.176514429090909,
"spacegroup": 15
}
]
}