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{
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"results": [
{
"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",
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"density": 6.140621571800275,
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"volume": 594.1402294598727,
"volume_molar": 12.778557474950185,
"formula_full": "Cu12 Sb4 Se12",
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"spacegroup": 62
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{
"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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"Ge",
"Cl"
],
"chemical_system": "Cl-Ge-Rb",
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"density_atomic": 0.03367447684643324,
"volume": 593.9216247131802,
"volume_molar": 17.88339812215333,
"formula_full": "Rb4 Ge4 Cl12",
"formula_reduced": "RbGeCl3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 33
},
{
"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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"density": 1.1338141096487575,
"density_atomic": 0.013469909734558673,
"volume": 593.916377885966,
"volume_molar": 44.70810034123298,
"formula_full": "K6 Rb2",
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"spacegroup": 194
},
{
"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",
"O"
],
"chemical_system": "K-O-Pb",
"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
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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"
],
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"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",
"energy_above_hull": 1.9111351325,
"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": [
"Ba",
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],
"chemical_system": "Ba-Pb",
"density": 8.09940686613057,
"density_atomic": 0.026948291855876355,
"volume": 593.7296540192782,
"volume_molar": 22.347022186813703,
"formula_full": "Ba6 Pb10",
"formula_reduced": "Ba3Pb5",
"formula_anonymous": "A3B5",
"energy_above_hull": 0.2457789549999999,
"spacegroup": 63
},
{
"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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],
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"density": 4.306518118626487,
"density_atomic": 0.06737125886176298,
"volume": 593.7249900892423,
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"formula_full": "Cd8 S8 O24",
"formula_reduced": "CdSO3",
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"spacegroup": 14
},
{
"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",
"nsites": 24,
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"elements": [
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],
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"density": 7.014319369666131,
"density_atomic": 0.040426335853698384,
"volume": 593.6724042182609,
"volume_molar": 14.896578264708271,
"formula_full": "Pr12 Co4 Ge8",
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"formula_anonymous": "AB2C3",
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"spacegroup": 62
},
{
"id": "jvasp-32248",
"created_at": "2022-09-04T14:38:04.570215Z",
"updated_at": "2022-09-04T14:38:04.570229Z",
"structure_string": "Al4 Pd2 Cl16\n1.0\n6.502390 0.000000 -0.670967\n0.000000 7.290048 0.000000\n0.067837 0.000000 12.500959\nAl Pd Cl\n4 2 16\ndirect\n0.342730 0.709812 0.101216 Al\n0.657270 0.209812 0.398784 Al\n0.657271 0.290188 0.898784 Al\n0.342730 0.790188 0.601216 Al\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.343693 0.202253 0.428087 Cl\n0.656308 0.702253 0.071913 Cl\n0.250819 0.993188 0.706451 Cl\n0.749182 0.493188 0.793549 Cl\n0.749182 0.006812 0.293549 Cl\n0.250819 0.506813 0.206451 Cl\n0.239413 0.513363 0.652516 Cl\n0.239412 0.986637 0.152516 Cl\n0.760588 0.486637 0.347484 Cl\n0.343693 0.297747 0.928087 Cl\n0.146001 0.772871 0.445225 Cl\n0.853999 0.272871 0.054774 Cl\n0.853999 0.227129 0.554774 Cl\n0.146001 0.727129 0.945225 Cl\n0.760588 0.013363 0.847484 Cl\n0.656308 0.797747 0.571913 Cl\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.4870191916948574,
"density_atomic": 0.03710503381909159,
"volume": 592.9114660631404,
"volume_molar": 16.229983212955432,
"formula_full": "Al4 Pd2 Cl16",
"formula_reduced": "Al2PdCl8",
"formula_anonymous": "AB2C8",
"energy_above_hull": 0.5273494400000001,
"spacegroup": 14
},
{
"id": "jvasp-36516",
"created_at": "2022-09-04T14:37:31.783309Z",
"updated_at": "2022-09-04T14:37:31.783339Z",
"structure_string": "Sn10 S8 Cl4\n1.0\n7.301429 -0.020632 -0.067627\n3.609032 8.404092 0.134541\n3.529208 2.968418 9.675847\nSn S Cl\n10 8 4\ndirect\n0.181312 0.733370 0.700259 Sn\n0.818688 0.266631 0.299741 Sn\n0.265896 0.145883 0.423861 Sn\n0.272149 0.354632 0.053979 Sn\n0.734104 0.854117 0.576139 Sn\n0.727851 0.645369 0.946021 Sn\n0.109573 0.717703 0.241215 Sn\n0.890427 0.282297 0.758785 Sn\n0.571404 0.790092 0.244208 Sn\n0.428596 0.209908 0.755792 Sn\n0.031552 0.652143 0.039797 S\n0.332965 0.964885 0.679007 S\n0.224535 0.873339 0.416962 S\n0.492909 0.477121 0.804089 S\n0.507091 0.522879 0.195911 S\n0.667035 0.035115 0.320993 S\n0.775465 0.126661 0.583038 S\n0.968448 0.347857 0.960202 S\n0.753681 0.549698 0.446172 Cl\n0.261318 0.947327 0.052605 Cl\n0.738682 0.052673 0.947395 Cl\n0.246319 0.450303 0.553828 Cl\n",
"nsites": 22,
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"elements": [
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"S",
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],
"chemical_system": "Cl-S-Sn",
"density": 4.441048067620916,
"density_atomic": 0.03711175030379061,
"volume": 592.8041609439507,
"volume_molar": 16.227045910537118,
"formula_full": "Sn10 S8 Cl4",
"formula_reduced": "Sn5(S2Cl)2",
"formula_anonymous": "A2B4C5",
"energy_above_hull": 1.0293724213636364,
"spacegroup": 2
},
{
"id": "jvasp-33871",
"created_at": "2022-09-04T14:38:13.895615Z",
"updated_at": "2022-09-04T14:38:13.895626Z",
"structure_string": "Te12 Rh2 Cl6\n1.0\n7.229053 4.173695 3.273823\n-7.229053 4.173695 3.273823\n0.000000 -8.347389 3.273823\nTe Rh Cl\n12 2 6\ndirect\n0.806560 0.826667 0.082758 Te\n0.582759 0.326667 0.306560 Te\n0.306560 0.582759 0.326668 Te\n0.173333 0.917240 0.193438 Te\n0.917240 0.193440 0.173332 Te\n0.193440 0.173332 0.917239 Te\n0.326667 0.306560 0.582759 Te\n0.693440 0.417239 0.673331 Te\n0.673331 0.693439 0.417239 Te\n0.826667 0.082759 0.806559 Te\n0.082759 0.806559 0.826666 Te\n0.417239 0.673332 0.693438 Te\n0.750000 0.750000 0.749999 Rh\n0.250000 0.250000 0.250000 Rh\n0.250000 0.519878 0.980122 Cl\n0.019877 0.750000 0.480120 Cl\n0.750000 0.480122 0.019876 Cl\n0.480120 0.019877 0.749999 Cl\n0.980122 0.250000 0.519877 Cl\n0.519878 0.980122 0.249998 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Rh",
"Cl"
],
"chemical_system": "Cl-Rh-Te",
"density": 5.462793950401801,
"density_atomic": 0.033745935074633304,
"volume": 592.6639743651356,
"volume_molar": 17.84552938503939,
"formula_full": "Te12 Rh2 Cl6",
"formula_reduced": "Te6RhCl3",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.9997191802500004,
"spacegroup": 167
},
{
"id": "jvasp-26750",
"created_at": "2022-09-04T14:38:28.225996Z",
"updated_at": "2022-09-04T14:38:28.226007Z",
"structure_string": "Zn4 Bi8 B8 O28\n1.0\n4.942165 0.000000 0.000000\n0.000000 10.896086 0.000000\n0.000000 0.000000 11.005410\nZn Bi B O\n4 8 8 28\ndirect\n0.069651 0.741158 0.242750 Zn\n0.069651 0.241158 0.257250 Zn\n0.069651 0.258843 0.757250 Zn\n0.069651 0.758843 0.742750 Zn\n0.583017 0.321990 0.027932 Bi\n0.579229 0.512715 0.315273 Bi\n0.579229 0.487285 0.684727 Bi\n0.583017 0.678010 0.972068 Bi\n0.579229 0.987286 0.815273 Bi\n0.583017 0.178010 0.527932 Bi\n0.583017 0.821990 0.472068 Bi\n0.579229 0.012715 0.184727 Bi\n0.126176 0.486179 0.127602 B\n0.078113 0.615981 0.521569 B\n0.078113 0.115981 0.978431 B\n0.126176 0.013822 0.627602 B\n0.126176 0.986179 0.372398 B\n0.078113 0.384019 0.478431 B\n0.126176 0.513822 0.872398 B\n0.078113 0.884019 0.021569 B\n0.268563 0.128212 0.674295 O\n0.336423 0.634272 0.483311 O\n0.336423 0.865729 0.983311 O\n0.336423 0.134271 0.016689 O\n0.249310 0.587830 0.201252 O\n0.249310 0.912171 0.701252 O\n0.336423 0.365729 0.516689 O\n0.738146 0.699819 0.328149 O\n0.249310 0.412171 0.798748 O\n0.830380 0.019768 0.639523 O\n0.738146 0.800182 0.828149 O\n0.830380 0.980233 0.360477 O\n0.268563 0.871789 0.325705 O\n0.925232 0.696891 0.585971 O\n0.925232 0.803109 0.085971 O\n0.738146 0.300181 0.671851 O\n0.218527 0.000000 0.500000 O\n0.830380 0.519768 0.860477 O\n0.249310 0.087830 0.298748 O\n0.830380 0.480232 0.139523 O\n0.954905 0.000000 0.000000 O\n0.738146 0.199819 0.171851 O\n0.268563 0.371789 0.174295 O\n0.925232 0.196891 0.914029 O\n0.218527 0.500000 0.000000 O\n0.954905 0.500000 0.500000 O\n0.925232 0.303109 0.414029 O\n0.268563 0.628212 0.825705 O\n",
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"elements": [
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"B",
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],
"chemical_system": "B-Bi-O-Zn",
"density": 6.9149896584182935,
"density_atomic": 0.08099295562762732,
"volume": 592.6441334069161,
"volume_molar": 7.435388316593057,
"formula_full": "Zn4 Bi8 B8 O28",
"formula_reduced": "ZnBi2B2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.485564055555556,
"spacegroup": 32
}
]
}