HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 1013513,
"next": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-volume&page=40",
"previous": "https://simmate.org/third-parties/OqmdStructure/?format=api&ordering=-volume&page=38",
"results": [
{
"id": "oqmd-642930",
"created_at": "2022-09-04T15:33:33.843328Z",
"updated_at": "2022-09-04T15:33:33.843361Z",
"structure_string": "Ba16 Ga8 S32\n1.0\n12.841427 0.000000 -0.005223\n0.000000 6.260011 0.000000\n-4.929644 0.000000 19.469609\nBa Ga S\n16 8 32\ndirect\n0.383051 0.235867 0.037166 Ba\n0.145485 0.742700 0.048468 Ba\n0.527258 0.731302 0.187453 Ba\n0.104965 0.235158 0.213610 Ba\n0.895035 0.735157 0.286390 Ba\n0.472742 0.231303 0.312547 Ba\n0.854516 0.242701 0.451533 Ba\n0.616949 0.735868 0.462834 Ba\n0.383051 0.264134 0.537166 Ba\n0.145484 0.757299 0.548468 Ba\n0.527258 0.768697 0.687453 Ba\n0.104964 0.264843 0.713610 Ba\n0.895036 0.764842 0.786390 Ba\n0.472742 0.268698 0.812547 Ba\n0.854516 0.257300 0.951532 Ba\n0.616949 0.764133 0.962834 Ba\n0.883016 0.816876 0.098819 Ga\n0.697121 0.311428 0.100758 Ga\n0.302878 0.811428 0.399242 Ga\n0.116984 0.316875 0.401181 Ga\n0.883016 0.683125 0.598820 Ga\n0.697121 0.188572 0.600758 Ga\n0.302878 0.688572 0.899242 Ga\n0.116984 0.183126 0.901180 Ga\n0.116503 0.245843 0.011995 S\n0.387265 0.733385 0.015463 S\n0.869136 0.183143 0.115727 S\n0.730874 0.676996 0.126939 S\n0.581688 0.225402 0.163918 S\n0.314158 0.064597 0.172599 S\n0.313899 0.402014 0.173203 S\n0.038567 0.735582 0.176654 S\n0.961433 0.235581 0.323346 S\n0.686101 0.902014 0.326797 S\n0.685842 0.564596 0.327401 S\n0.418312 0.725401 0.336081 S\n0.269126 0.176996 0.373061 S\n0.130864 0.683143 0.384273 S\n0.612734 0.233386 0.484537 S\n0.883497 0.745844 0.488005 S\n0.116504 0.254156 0.511995 S\n0.387265 0.766615 0.515463 S\n0.869137 0.316857 0.615727 S\n0.730874 0.823005 0.626940 S\n0.581688 0.274599 0.663918 S\n0.314158 0.435403 0.672599 S\n0.313899 0.097985 0.673203 S\n0.038567 0.764419 0.676654 S\n0.961433 0.264418 0.823346 S\n0.686101 0.597986 0.826797 S\n0.685842 0.935402 0.827401 S\n0.418312 0.774598 0.836082 S\n0.269126 0.323004 0.873060 S\n0.130864 0.816856 0.884273 S\n0.612735 0.266615 0.984537 S\n0.883497 0.754157 0.988005 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"S"
],
"chemical_system": "Ba-Ga-S",
"density": 4.012046105664269,
"density_atomic": 0.035783856267259516,
"volume": 1564.9515128205248,
"volume_molar": 16.829211237107405,
"formula_full": "Ba16 Ga8 S32",
"formula_reduced": "Ba2GaS4",
"formula_anonymous": "AB2C4",
"formation_energy": -1.67751551765049,
"spacegroup": 14
},
{
"id": "oqmd-1340871",
"created_at": "2022-09-04T15:46:31.686103Z",
"updated_at": "2022-09-04T15:46:31.686123Z",
"structure_string": "Ba24 Sb12\n1.0\n18.725162 0.000000 0.000000\n-9.362581 16.216466 0.000000\n0.000000 0.000000 5.151936\nBa Sb\n24 12\ndirect\n0.301710 0.000000 0.000000 Ba\n0.803432 0.000000 0.000000 Ba\n0.701493 0.170451 0.000000 Ba\n0.196568 0.196568 0.000000 Ba\n0.468958 0.298507 0.000000 Ba\n0.000000 0.301710 0.000000 Ba\n0.298507 0.468958 0.000000 Ba\n0.829549 0.531042 0.000000 Ba\n0.698290 0.698290 0.000000 Ba\n0.170451 0.701493 0.000000 Ba\n0.000000 0.803432 0.000000 Ba\n0.531042 0.829549 0.000000 Ba\n0.131956 0.000000 0.500000 Ba\n0.639691 0.000000 0.500000 Ba\n0.000000 0.131956 0.500000 Ba\n0.527180 0.163085 0.500000 Ba\n0.360309 0.360309 0.500000 Ba\n0.836915 0.364095 0.500000 Ba\n0.635905 0.472820 0.500000 Ba\n0.163085 0.527180 0.500000 Ba\n0.472820 0.635905 0.500000 Ba\n0.000000 0.639691 0.500000 Ba\n0.364095 0.836915 0.500000 Ba\n0.868044 0.868044 0.500000 Ba\n0.000000 0.000000 0.000000 Sb\n0.491926 0.000000 0.000000 Sb\n0.666667 0.333333 0.000000 Sb\n0.000000 0.491926 0.000000 Sb\n0.508074 0.508074 0.000000 Sb\n0.333333 0.666667 0.000000 Sb\n0.331465 0.158887 0.500000 Sb\n0.841113 0.172579 0.500000 Sb\n0.158887 0.331465 0.500000 Sb\n0.827421 0.668535 0.500000 Sb\n0.668535 0.827421 0.500000 Sb\n0.172579 0.841113 0.500000 Sb\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ba",
"Sb"
],
"chemical_system": "Ba-Sb",
"density": 5.049252259993772,
"density_atomic": 0.02301178151094971,
"volume": 1564.4160354499322,
"volume_molar": 26.16981547966845,
"formula_full": "Ba24 Sb12",
"formula_reduced": "Ba2Sb",
"formula_anonymous": "AB2",
"formation_energy": -0.797653836388889,
"spacegroup": 189
},
{
"id": "oqmd-44570",
"created_at": "2022-09-04T15:33:31.249929Z",
"updated_at": "2022-09-04T15:33:31.249946Z",
"structure_string": "K12 P44\n1.0\n10.570329 0.000000 0.000000\n0.000000 13.955586 0.000000\n0.000000 0.000000 10.596983\nK P\n12 44\ndirect\n0.250000 0.288654 0.000000 K\n0.750000 0.711346 0.000000 K\n0.073690 0.008203 0.232416 K\n0.573691 0.991797 0.232416 K\n0.573691 0.491797 0.267584 K\n0.073690 0.508203 0.267584 K\n0.750000 0.211346 0.500000 K\n0.250000 0.788654 0.500000 K\n0.926309 0.491797 0.732416 K\n0.426309 0.508203 0.732416 K\n0.426309 0.008203 0.767585 K\n0.926309 0.991797 0.767585 K\n0.750000 0.473354 0.000000 P\n0.250000 0.526646 0.000000 P\n0.507049 0.152597 0.012625 P\n0.007050 0.847403 0.012625 P\n0.881172 0.369793 0.081030 P\n0.381172 0.630206 0.081030 P\n0.815088 0.123330 0.082657 P\n0.315088 0.876670 0.082657 P\n0.565525 0.289003 0.091702 P\n0.065526 0.710996 0.091702 P\n0.757355 0.261228 0.179876 P\n0.257354 0.738772 0.179876 P\n0.257354 0.238772 0.320124 P\n0.757355 0.761228 0.320124 P\n0.065526 0.210997 0.408298 P\n0.565525 0.789004 0.408298 P\n0.315088 0.376671 0.417342 P\n0.815088 0.623330 0.417342 P\n0.381172 0.130207 0.418970 P\n0.881172 0.869794 0.418970 P\n0.007050 0.347403 0.487375 P\n0.507049 0.652597 0.487375 P\n0.250000 0.026647 0.500000 P\n0.750000 0.973353 0.500000 P\n0.492951 0.347403 0.512625 P\n0.992950 0.652597 0.512625 P\n0.118828 0.130207 0.581030 P\n0.618828 0.869794 0.581030 P\n0.184912 0.376671 0.582657 P\n0.684912 0.623330 0.582657 P\n0.434475 0.210997 0.591701 P\n0.934474 0.789004 0.591701 P\n0.242645 0.238772 0.679876 P\n0.742646 0.761228 0.679876 P\n0.742646 0.261228 0.820124 P\n0.242645 0.738772 0.820124 P\n0.934474 0.289003 0.908298 P\n0.434475 0.710996 0.908298 P\n0.684912 0.123330 0.917342 P\n0.184912 0.876670 0.917342 P\n0.618828 0.369793 0.918970 P\n0.118828 0.630206 0.918970 P\n0.992950 0.152597 0.987374 P\n0.492951 0.847403 0.987374 P\n",
"nsites": 56,
"nelements": 2,
"elements": [
"K",
"P"
],
"chemical_system": "K-P",
"density": 1.9460845451988145,
"density_atomic": 0.03582359835958983,
"volume": 1563.215382159091,
"volume_molar": 16.8105411956415,
"formula_full": "K12 P44",
"formula_reduced": "K3P11",
"formula_anonymous": "A3B11",
"formation_energy": -0.514155712754236,
"spacegroup": 60
},
{
"id": "oqmd-1338936",
"created_at": "2022-09-04T15:46:03.371325Z",
"updated_at": "2022-09-04T15:46:03.371342Z",
"structure_string": "Fe14 Pd88\n1.0\n0.000000 9.210414 9.210414\n9.210414 0.000000 9.210414\n9.210414 9.210414 0.000000\nFe Pd\n14 88\ndirect\n0.169950 0.169950 0.169950 Fe\n0.490150 0.169950 0.169950 Fe\n0.169950 0.490150 0.169950 Fe\n0.899789 0.899789 0.300633 Fe\n0.664001 0.335999 0.335999 Fe\n0.335999 0.664001 0.335999 Fe\n0.664001 0.664001 0.335999 Fe\n0.169950 0.169950 0.490150 Fe\n0.335999 0.335999 0.664001 Fe\n0.664001 0.335999 0.664001 Fe\n0.335999 0.664001 0.664001 Fe\n0.899789 0.300633 0.899789 Fe\n0.300633 0.899789 0.899789 Fe\n0.899789 0.899789 0.899789 Fe\n0.680886 0.033943 0.033943 Pd\n0.251229 0.033943 0.033943 Pd\n0.033943 0.251229 0.033943 Pd\n0.033943 0.680886 0.033943 Pd\n0.680886 0.251229 0.033943 Pd\n0.251229 0.680886 0.033943 Pd\n0.440401 0.059599 0.059599 Pd\n0.059599 0.440401 0.059599 Pd\n0.440401 0.440401 0.059599 Pd\n0.305499 0.305499 0.083504 Pd\n0.893996 0.893996 0.106003 Pd\n0.893996 0.106003 0.106003 Pd\n0.106003 0.893996 0.106003 Pd\n0.769418 0.345300 0.115865 Pd\n0.345300 0.769418 0.115865 Pd\n0.769418 0.769418 0.115865 Pd\n0.781558 0.535594 0.147253 Pd\n0.535594 0.781558 0.147253 Pd\n0.535594 0.535594 0.147253 Pd\n0.680886 0.033943 0.251229 Pd\n0.033943 0.680886 0.251229 Pd\n0.033943 0.033943 0.251229 Pd\n0.914580 0.268666 0.268666 Pd\n0.914580 0.548088 0.268666 Pd\n0.268666 0.914580 0.268666 Pd\n0.548088 0.914580 0.268666 Pd\n0.548088 0.268666 0.268666 Pd\n0.268666 0.548088 0.268666 Pd\n0.305499 0.083504 0.305499 Pd\n0.083504 0.305499 0.305499 Pd\n0.305499 0.305499 0.305499 Pd\n0.554618 0.554618 0.336145 Pd\n0.769418 0.115865 0.345300 Pd\n0.115865 0.769418 0.345300 Pd\n0.769418 0.769418 0.345300 Pd\n0.761968 0.412677 0.412677 Pd\n0.412677 0.761968 0.412677 Pd\n0.412677 0.412677 0.412677 Pd\n0.440401 0.059599 0.440401 Pd\n0.059599 0.440401 0.440401 Pd\n0.059599 0.059599 0.440401 Pd\n0.910824 0.690789 0.487563 Pd\n0.690789 0.910824 0.487563 Pd\n0.910824 0.910824 0.487563 Pd\n0.781558 0.147253 0.535594 Pd\n0.535594 0.147253 0.535594 Pd\n0.147253 0.535594 0.535594 Pd\n0.781558 0.535594 0.535594 Pd\n0.147253 0.781558 0.535594 Pd\n0.535594 0.781558 0.535594 Pd\n0.268666 0.268666 0.548088 Pd\n0.914580 0.268666 0.548088 Pd\n0.268666 0.914580 0.548088 Pd\n0.554618 0.336145 0.554618 Pd\n0.336145 0.554618 0.554618 Pd\n0.554618 0.554618 0.554618 Pd\n0.033943 0.033943 0.680886 Pd\n0.251229 0.033943 0.680886 Pd\n0.033943 0.251229 0.680886 Pd\n0.910824 0.910824 0.690789 Pd\n0.910824 0.487563 0.690789 Pd\n0.487563 0.910824 0.690789 Pd\n0.692122 0.692122 0.692122 Pd\n0.923635 0.692122 0.692122 Pd\n0.692122 0.923635 0.692122 Pd\n0.412677 0.412677 0.761968 Pd\n0.769418 0.115865 0.769418 Pd\n0.769418 0.345300 0.769418 Pd\n0.115865 0.769418 0.769418 Pd\n0.345300 0.769418 0.769418 Pd\n0.345300 0.115865 0.769418 Pd\n0.115865 0.345300 0.769418 Pd\n0.535594 0.147253 0.781558 Pd\n0.147253 0.535594 0.781558 Pd\n0.535594 0.535594 0.781558 Pd\n0.106003 0.106003 0.893996 Pd\n0.893996 0.106003 0.893996 Pd\n0.106003 0.893996 0.893996 Pd\n0.910824 0.690789 0.910824 Pd\n0.690789 0.910824 0.910824 Pd\n0.690789 0.487563 0.910824 Pd\n0.910824 0.487563 0.910824 Pd\n0.487563 0.690789 0.910824 Pd\n0.487563 0.910824 0.910824 Pd\n0.268666 0.268666 0.914580 Pd\n0.548088 0.268666 0.914580 Pd\n0.268666 0.548088 0.914580 Pd\n0.692122 0.692122 0.923635 Pd\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Fe",
"Pd"
],
"chemical_system": "Fe-Pd",
"density": 10.782272875173359,
"density_atomic": 0.06527287180404086,
"volume": 1562.670634535885,
"volume_molar": 9.226100512444722,
"formula_full": "Fe14 Pd88",
"formula_reduced": "Fe7Pd44",
"formula_anonymous": "A7B44",
"formation_energy": 0.0010387223529409,
"spacegroup": 216
},
{
"id": "oqmd-36142",
"created_at": "2022-09-04T15:33:16.574219Z",
"updated_at": "2022-09-04T15:33:16.574249Z",
"structure_string": "Al8 Hg12 Cl32\n1.0\n7.218929 0.000000 -0.026006\n0.000000 15.282977 0.000000\n-2.308240 0.000000 14.169045\nAl Cl Hg\n8 32 12\ndirect\n0.600811 0.681844 0.094725 Al\n0.193998 0.896957 0.223529 Al\n0.806002 0.396957 0.276471 Al\n0.399188 0.181844 0.405274 Al\n0.600810 0.818157 0.594725 Al\n0.193998 0.603043 0.723529 Al\n0.806002 0.103043 0.776471 Al\n0.399188 0.318157 0.905275 Al\n0.819174 0.614172 0.029241 Cl\n0.594572 0.815083 0.044448 Cl\n0.349398 0.609773 0.045644 Cl\n0.175324 0.977512 0.099376 Cl\n0.996285 0.436466 0.184808 Cl\n0.152260 0.761103 0.189774 Cl\n0.517419 0.410085 0.199144 Cl\n0.677338 0.672207 0.244874 Cl\n0.322661 0.172207 0.255127 Cl\n0.482581 0.910085 0.300856 Cl\n0.847740 0.261103 0.310226 Cl\n0.003714 0.936466 0.315192 Cl\n0.824676 0.477512 0.400625 Cl\n0.650602 0.109772 0.454356 Cl\n0.405428 0.315083 0.455552 Cl\n0.180826 0.114172 0.470758 Cl\n0.819174 0.885828 0.529242 Cl\n0.594572 0.684917 0.544448 Cl\n0.349398 0.890227 0.545644 Cl\n0.175324 0.522488 0.599376 Cl\n0.996285 0.063534 0.684808 Cl\n0.152260 0.738897 0.689774 Cl\n0.517419 0.089915 0.699144 Cl\n0.677338 0.827793 0.744873 Cl\n0.322660 0.327793 0.755126 Cl\n0.482581 0.589915 0.800856 Cl\n0.847740 0.238897 0.810226 Cl\n0.003714 0.563534 0.815192 Cl\n0.824676 0.022488 0.900624 Cl\n0.650602 0.390227 0.954356 Cl\n0.405428 0.184917 0.955552 Cl\n0.180827 0.385828 0.970759 Cl\n0.992350 0.262045 0.033148 Hg\n0.812274 0.137715 0.108558 Hg\n0.627784 0.023880 0.197578 Hg\n0.372216 0.523880 0.302423 Hg\n0.187726 0.637715 0.391441 Hg\n0.007650 0.762045 0.466851 Hg\n0.992350 0.237955 0.533149 Hg\n0.812274 0.362285 0.608559 Hg\n0.627784 0.476120 0.697577 Hg\n0.372216 0.976120 0.802422 Hg\n0.187726 0.862285 0.891441 Hg\n0.007650 0.737955 0.966851 Hg\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Al",
"Cl",
"Hg"
],
"chemical_system": "Al-Cl-Hg",
"density": 3.993681621879966,
"density_atomic": 0.03328411262399,
"volume": 1562.306935667567,
"volume_molar": 18.093138994066063,
"formula_full": "Al8 Hg12 Cl32",
"formula_reduced": "Al2Hg3Cl8",
"formula_anonymous": "A2B3C8",
"formation_energy": -1.34814211729629,
"spacegroup": 14
},
{
"id": "oqmd-21466",
"created_at": "2022-09-04T14:49:15.898429Z",
"updated_at": "2022-09-04T14:49:15.898450Z",
"structure_string": "Si20 H114 C38\n1.0\n9.428354 -0.151862 0.006579\n-4.833250 12.306910 0.156470\n-2.375388 -5.023128 13.472563\nC H Si\n38 114 20\ndirect\n0.988746 0.171940 0.041603 C\n0.338641 0.450400 0.046776 C\n0.289369 0.710314 0.076306 C\n0.433362 0.211881 0.087385 C\n0.990268 0.480257 0.141723 C\n0.713212 0.802810 0.175734 C\n0.417529 0.963344 0.176156 C\n0.062193 0.047038 0.181309 C\n0.667524 0.529676 0.192085 C\n0.114678 0.794903 0.213969 C\n0.795197 0.235940 0.233366 C\n0.485809 0.303539 0.315527 C\n0.863797 0.017050 0.363302 C\n0.019127 0.558123 0.366084 C\n0.844218 0.793503 0.383569 C\n0.095941 0.328518 0.412667 C\n0.471227 0.585550 0.422144 C\n0.315607 0.073716 0.425558 C\n0.678417 0.180094 0.467727 C\n0.321584 0.819905 0.532273 C\n0.684392 0.926284 0.574441 C\n0.528772 0.414449 0.577856 C\n0.904058 0.671482 0.587333 C\n0.155782 0.206496 0.616430 C\n0.980873 0.441878 0.633917 C\n0.136205 0.982950 0.636699 C\n0.514190 0.696460 0.684473 C\n0.204801 0.764059 0.766633 C\n0.885322 0.205097 0.786031 C\n0.332477 0.470323 0.807914 C\n0.937807 0.952962 0.818691 C\n0.582470 0.036656 0.823843 C\n0.286788 0.197189 0.824266 C\n0.009731 0.519742 0.858277 C\n0.566638 0.788118 0.912615 C\n0.710630 0.289686 0.923693 C\n0.661358 0.549600 0.953224 C\n0.011253 0.828059 0.958397 C\n0.630059 0.609841 0.003293 H\n0.958666 0.857099 0.015762 H\n0.238117 0.733685 0.016230 H\n0.341947 0.180401 0.016733 H\n0.864456 0.105977 0.023829 H\n0.369079 0.528526 0.025842 H\n0.208263 0.408002 0.033127 H\n0.985464 0.253109 0.038052 H\n0.403509 0.712204 0.067124 H\n0.207879 0.621295 0.067978 H\n0.548623 0.266082 0.078536 H\n0.044632 0.453052 0.084684 H\n0.442143 0.136343 0.101707 H\n0.335755 0.964299 0.113747 H\n0.866082 0.414022 0.120903 H\n0.681046 0.465792 0.133733 H\n0.121508 0.004549 0.137599 H\n0.986915 0.561700 0.139411 H\n0.618502 0.713530 0.140277 H\n0.678099 0.858165 0.141338 H\n0.025990 0.761332 0.141677 H\n0.755191 0.219765 0.153751 H\n0.527063 0.970829 0.154721 H\n0.933263 0.989561 0.155964 H\n0.824046 0.804738 0.159545 H\n0.731636 0.615352 0.186091 H\n0.449105 0.041095 0.239587 H\n0.741469 0.151778 0.244521 H\n0.075325 0.730617 0.251177 H\n0.113289 0.874899 0.258030 H\n0.106382 0.055905 0.258558 H\n0.727695 0.530033 0.263209 H\n0.745079 0.291238 0.271411 H\n0.495166 0.222211 0.311156 H\n0.831429 0.062651 0.316361 H\n0.607458 0.375271 0.345164 H\n0.313703 0.039050 0.348269 H\n0.896552 0.495313 0.357772 H\n0.015488 0.639581 0.363860 H\n0.780729 0.699125 0.365248 H\n0.989178 0.034352 0.368987 H\n0.419701 0.316974 0.369519 H\n0.961858 0.813579 0.369686 H\n0.665786 0.134213 0.390551 H\n0.466846 0.499085 0.411342 H\n0.049752 0.247234 0.429027 H\n0.307312 0.156414 0.436307 H\n0.227271 0.367760 0.436766 H\n0.208964 0.012012 0.437529 H\n0.857133 0.055532 0.437562 H\n0.091923 0.575407 0.439974 H\n0.597012 0.649996 0.453640 H\n0.058919 0.388472 0.458231 H\n0.864988 0.834416 0.463050 H\n0.681924 0.265312 0.472413 H\n0.406902 0.601036 0.476742 H\n0.205765 0.804634 0.487100 H\n0.794237 0.195367 0.512900 H\n0.593096 0.398964 0.523257 H\n0.318076 0.734689 0.527588 H\n0.135012 0.165583 0.536951 H\n0.941081 0.611528 0.541769 H\n0.402987 0.350005 0.546361 H\n0.908077 0.424592 0.560027 H\n0.142867 0.944468 0.562439 H\n0.791037 0.987990 0.562471 H\n0.772728 0.632239 0.563234 H\n0.692687 0.843586 0.563693 H\n0.950248 0.752765 0.570973 H\n0.533154 0.500914 0.588658 H\n0.334213 0.865787 0.609448 H\n0.038141 0.186420 0.630313 H\n0.580299 0.683027 0.630480 H\n0.010821 0.965648 0.631012 H\n0.219271 0.300875 0.634752 H\n0.984512 0.360418 0.636141 H\n0.103447 0.504687 0.642228 H\n0.686298 0.960950 0.651731 H\n0.392542 0.624730 0.654836 H\n0.168570 0.937348 0.683640 H\n0.504835 0.777789 0.688845 H\n0.254922 0.708763 0.728588 H\n0.272306 0.469967 0.736792 H\n0.893618 0.944096 0.741442 H\n0.886712 0.125102 0.741970 H\n0.924675 0.269383 0.748823 H\n0.258531 0.848222 0.755479 H\n0.550896 0.958905 0.760414 H\n0.268363 0.384648 0.813908 H\n0.175954 0.195262 0.840456 H\n0.066736 0.010438 0.844036 H\n0.472935 0.029172 0.845278 H\n0.244809 0.780233 0.846249 H\n0.974010 0.238668 0.858323 H\n0.321900 0.141836 0.858661 H\n0.381498 0.286470 0.859724 H\n0.013085 0.438301 0.860590 H\n0.878492 0.995450 0.862400 H\n0.318955 0.534209 0.866267 H\n0.133917 0.585976 0.879096 H\n0.664244 0.035701 0.886252 H\n0.557858 0.863657 0.898293 H\n0.955368 0.546947 0.915316 H\n0.451378 0.733919 0.921465 H\n0.792120 0.378705 0.932021 H\n0.596492 0.287797 0.932877 H\n0.014535 0.746890 0.961947 H\n0.791735 0.591997 0.966873 H\n0.630921 0.471474 0.974158 H\n0.135541 0.894021 0.976171 H\n0.658052 0.819599 0.983266 H\n0.761883 0.266316 0.983770 H\n0.041334 0.142900 0.984238 H\n0.369943 0.390159 0.996707 H\n0.104980 0.193700 0.168889 Si\n0.446251 0.479991 0.178482 Si\n0.376354 0.294313 0.190665 Si\n0.318204 0.820132 0.196458 Si\n0.100204 0.493269 0.267482 Si\n0.021526 0.305738 0.277414 Si\n0.379230 0.596489 0.300908 Si\n0.734733 0.855658 0.312325 Si\n0.473499 0.799497 0.326878 Si\n0.493778 0.906041 0.490035 Si\n0.506222 0.093960 0.509964 Si\n0.526501 0.200504 0.673122 Si\n0.265267 0.144342 0.687675 Si\n0.620770 0.403511 0.699092 Si\n0.978475 0.694263 0.722586 Si\n0.899797 0.506731 0.732519 Si\n0.681795 0.179868 0.803542 Si\n0.623645 0.705687 0.809334 Si\n0.553748 0.520009 0.821518 Si\n0.895018 0.806299 0.831111 Si\n",
"nsites": 172,
"nelements": 3,
"elements": [
"C",
"H",
"Si"
],
"chemical_system": "C-H-Si",
"density": 1.2051125606104691,
"density_atomic": 0.11017136030586927,
"volume": 1561.2042868716114,
"volume_molar": 5.466158122474572,
"formula_full": "Si20 H114 C38",
"formula_reduced": "Si10(H3C)19",
"formula_anonymous": "A10B19C57",
"formation_energy": -0.171318690488349,
"spacegroup": 2
},
{
"id": "oqmd-1523107",
"created_at": "2022-09-04T15:54:38.041752Z",
"updated_at": "2022-09-04T15:54:38.041790Z",
"structure_string": "Zn40 In10 Ga10 O70\n1.0\n5.736367 0.000000 0.000000\n-2.865976 8.281193 0.000000\n-0.064291 -3.456607 32.862691\nGa In O Zn\n10 10 70 40\ndirect\n0.081430 0.839408 0.088437 Ga\n0.688665 0.046141 0.098709 Ga\n0.863267 0.721987 0.323683 Ga\n0.462462 0.923139 0.325404 Ga\n0.657571 0.635863 0.592688 Ga\n0.737383 0.474023 0.675367 Ga\n0.881761 0.103736 0.750433 Ga\n0.081482 0.501961 0.750851 Ga\n0.361356 0.733998 0.825464 Ga\n0.312345 0.966059 0.907800 Ga\n0.200886 0.402276 0.000932 In\n0.996899 0.007013 0.002020 In\n0.600755 0.207237 0.005914 In\n0.903205 0.797995 0.499354 In\n0.299026 0.597528 0.499580 In\n0.102528 0.194601 0.499832 In\n0.701594 0.393573 0.499864 In\n0.501669 0.995230 0.499917 In\n0.799336 0.599928 0.996938 In\n0.405491 0.802684 0.999370 In\n0.482110 0.617904 0.030321 O\n0.074846 0.813970 0.030887 O\n0.881990 0.426433 0.031726 O\n0.267198 0.215262 0.033575 O\n0.664741 0.010386 0.034907 O\n0.634245 0.242207 0.098076 O\n0.008406 0.028080 0.098887 O\n0.404489 0.850053 0.102212 O\n0.836729 0.660924 0.104909 O\n0.232449 0.459778 0.108073 O\n0.703217 0.066081 0.160536 O\n0.296895 0.261827 0.164192 O\n0.898300 0.477716 0.179816 O\n0.110853 0.871695 0.182392 O\n0.516529 0.685013 0.182584 O\n0.636676 0.284928 0.240593 O\n0.036476 0.096003 0.242295 O\n0.248757 0.491716 0.243213 O\n0.849635 0.704455 0.261913 O\n0.445306 0.899513 0.262645 O\n0.326156 0.319430 0.317344 O\n0.923730 0.521814 0.318245 O\n0.725530 0.121328 0.321048 O\n0.534119 0.726590 0.324249 O\n0.130473 0.920880 0.324436 O\n0.878381 0.746529 0.386794 O\n0.480419 0.950602 0.387353 O\n0.275246 0.550817 0.393256 O\n0.674946 0.352252 0.394480 O\n0.078598 0.153183 0.394772 O\n0.164758 0.981799 0.467062 O\n0.562849 0.781011 0.467364 O\n0.760342 0.180630 0.468501 O\n0.955513 0.583819 0.468656 O\n0.363221 0.386021 0.470060 O\n0.843308 0.008272 0.533466 O\n0.242559 0.809900 0.533677 O\n0.039952 0.410997 0.533701 O\n0.443556 0.210944 0.534671 O\n0.644157 0.610494 0.536420 O\n0.343139 0.640638 0.608707 O\n0.912648 0.831705 0.609448 O\n0.119589 0.242301 0.611309 O\n0.525372 0.043823 0.612093 O\n0.729147 0.458393 0.613852 O\n0.483500 0.285344 0.682487 O\n0.670495 0.669171 0.683913 O\n0.269627 0.870591 0.684142 O\n0.063933 0.478751 0.685575 O\n0.879491 0.074262 0.688238 O\n0.762027 0.502860 0.745821 O\n0.557832 0.101322 0.747994 O\n0.139715 0.305322 0.748916 O\n0.949211 0.911683 0.754371 O\n0.341937 0.694411 0.755687 O\n0.895106 0.133956 0.812899 O\n0.097437 0.535348 0.815208 O\n0.494631 0.328952 0.815511 O\n0.298688 0.922884 0.817495 O\n0.681389 0.728984 0.819629 O\n0.370560 0.767534 0.887148 O\n0.996179 0.961670 0.889863 O\n0.171743 0.356637 0.890476 O\n0.565154 0.145091 0.890719 O\n0.772437 0.556415 0.891461 O\n0.324944 0.986561 0.964532 O\n0.732225 0.795096 0.965672 O\n0.133567 0.592138 0.966067 O\n0.522022 0.381733 0.967198 O\n0.915464 0.187463 0.968495 O\n0.487771 0.639398 0.090561 Zn\n0.898840 0.444720 0.093514 Zn\n0.289882 0.246855 0.100052 Zn\n0.836995 0.670922 0.168248 Zn\n0.433518 0.868320 0.168403 Zn\n0.237670 0.471526 0.174550 Zn\n0.631284 0.270221 0.177265 Zn\n0.034984 0.075677 0.179299 Zn\n0.515508 0.696887 0.245602 Zn\n0.113351 0.894301 0.246026 Zn\n0.911936 0.495667 0.247188 Zn\n0.314038 0.298861 0.255320 Zn\n0.715532 0.103201 0.257378 Zn\n0.258877 0.523832 0.331146 Zn\n0.661242 0.330991 0.333533 Zn\n0.067960 0.130641 0.333729 Zn\n0.551791 0.757373 0.404853 Zn\n0.148461 0.952986 0.405179 Zn\n0.946305 0.559817 0.407359 Zn\n0.743910 0.155645 0.407561 Zn\n0.345830 0.359929 0.409200 Zn\n0.055193 0.432111 0.592360 Zn\n0.849689 0.036498 0.592590 Zn\n0.259750 0.839494 0.592883 Zn\n0.449358 0.232824 0.594041 Zn\n0.336339 0.670234 0.670328 Zn\n0.937451 0.870092 0.671787 Zn\n0.135461 0.268104 0.672301 Zn\n0.539178 0.070479 0.674120 Zn\n0.281800 0.900126 0.747932 Zn\n0.685939 0.705466 0.750503 Zn\n0.484237 0.303379 0.752376 Zn\n0.964463 0.937178 0.825795 Zn\n0.564397 0.134298 0.828005 Zn\n0.166269 0.334234 0.829986 Zn\n0.758460 0.532330 0.830881 Zn\n0.717611 0.767291 0.906253 Zn\n0.111064 0.563299 0.907360 Zn\n0.508618 0.361770 0.908206 Zn\n0.913246 0.166411 0.909540 Zn\n",
"nsites": 130,
"nelements": 4,
"elements": [
"Ga",
"In",
"O",
"Zn"
],
"chemical_system": "Ga-In-O-Zn",
"density": 5.937242785134677,
"density_atomic": 0.08327418557111894,
"volume": 1561.1080325604103,
"volume_molar": 7.231701779727272,
"formula_full": "Zn40 In10 Ga10 O70",
"formula_reduced": "Zn4InGaO7",
"formula_anonymous": "ABC4D7",
"formation_energy": -1.76632766408856,
"spacegroup": 1
},
{
"id": "oqmd-1206337",
"created_at": "2022-09-04T15:38:41.696838Z",
"updated_at": "2022-09-04T15:38:41.696873Z",
"structure_string": "K5 Bi17 Se28\n1.0\n17.865581 0.000000 0.000000\n0.000000 4.237238 0.000000\n-7.242992 0.000000 20.612798\nBi K Se\n17 5 28\ndirect\n0.354736 0.500000 0.032056 Bi\n0.113169 0.500000 0.067701 Bi\n0.871756 0.500000 0.110142 Bi\n0.082395 0.000000 0.224612 Bi\n0.665949 0.500000 0.357850 Bi\n0.479999 0.000000 0.408978 Bi\n0.275155 0.500000 0.435590 Bi\n0.085045 0.000000 0.482888 Bi\n0.910649 0.500000 0.524564 Bi\n0.718595 0.000000 0.563461 Bi\n0.518238 0.500000 0.593421 Bi\n0.327992 0.000000 0.627341 Bi\n0.153043 0.500000 0.727933 Bi\n0.920614 0.500000 0.772314 Bi\n0.126398 0.000000 0.891618 Bi\n0.892903 0.000000 0.934809 Bi\n0.650124 0.000000 0.964047 Bi\n0.580995 0.000000 0.142846 K\n0.342064 0.000000 0.206821 K\n0.857030 0.000000 0.296344 K\n0.659770 0.500000 0.790789 K\n0.429979 0.500000 0.861594 K\n0.579513 0.500000 0.007660 Se\n0.208530 0.000000 0.038684 Se\n0.997214 0.000000 0.083422 Se\n0.780242 0.000000 0.128363 Se\n0.442239 0.500000 0.154482 Se\n0.188774 0.500000 0.200179 Se\n0.976984 0.500000 0.240666 Se\n0.709460 0.500000 0.256517 Se\n0.549998 0.000000 0.311894 Se\n0.372396 0.500000 0.346909 Se\n0.167935 0.000000 0.371700 Se\n0.972599 0.500000 0.419979 Se\n0.791009 0.000000 0.459064 Se\n0.597643 0.500000 0.491707 Se\n0.393705 0.000000 0.516759 Se\n0.207838 0.500000 0.545391 Se\n0.028356 0.000000 0.588910 Se\n0.825720 0.500000 0.629778 Se\n0.623629 0.000000 0.656979 Se\n0.433855 0.500000 0.690503 Se\n0.264100 0.000000 0.736398 Se\n0.033977 0.000000 0.754127 Se\n0.822135 0.000000 0.797020 Se\n0.558476 0.000000 0.840685 Se\n0.221594 0.500000 0.862485 Se\n0.012464 0.500000 0.911278 Se\n0.795879 0.500000 0.951628 Se\n0.427141 0.000000 0.989114 Se\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Bi",
"K",
"Se"
],
"chemical_system": "Bi-K-Se",
"density": 6.341446373142702,
"density_atomic": 0.03204299147922423,
"volume": 1560.4036231267169,
"volume_molar": 18.79394052176616,
"formula_full": "K5 Bi17 Se28",
"formula_reduced": "K5Bi17Se28",
"formula_anonymous": "A5B17C28",
"formation_energy": -0.5363299856,
"spacegroup": 6
},
{
"id": "oqmd-645007",
"created_at": "2022-09-04T15:33:14.790717Z",
"updated_at": "2022-09-04T15:33:14.790738Z",
"structure_string": "K24 Al8 As16\n1.0\n9.170631 -0.049449 0.011836\n3.816510 11.665163 -0.010865\n4.593717 3.451239 14.559047\nAl As K\n8 16 24\ndirect\n0.360841 0.732165 0.053107 Al\n0.851772 0.218225 0.076510 Al\n0.842730 0.611292 0.489818 Al\n0.592071 0.857130 0.491453 Al\n0.407930 0.142870 0.508547 Al\n0.157271 0.388708 0.510182 Al\n0.148228 0.781774 0.923490 Al\n0.639160 0.267834 0.946893 Al\n0.153428 0.631382 0.069295 As\n0.634232 0.126237 0.094317 As\n0.517563 0.703904 0.156841 As\n0.010667 0.165024 0.184927 As\n0.779804 0.780485 0.354961 As\n0.412621 0.340636 0.392991 As\n0.907396 0.408091 0.459223 As\n0.326916 0.986756 0.461374 As\n0.673084 0.013243 0.538626 As\n0.092604 0.591908 0.540777 As\n0.587379 0.659363 0.607010 As\n0.220197 0.219515 0.645039 As\n0.989332 0.834977 0.815073 As\n0.482437 0.296096 0.843159 As\n0.365767 0.873763 0.905683 As\n0.846572 0.368618 0.930705 As\n0.315201 0.083967 0.020085 K\n0.175434 0.375227 0.025686 K\n0.970791 0.901682 0.149056 K\n0.520206 0.426098 0.156475 K\n0.837871 0.576888 0.243293 K\n0.461486 0.917478 0.255260 K\n0.179976 0.600817 0.307451 K\n0.655619 0.081942 0.308410 K\n0.196647 0.237493 0.318524 K\n0.781040 0.250040 0.381229 K\n0.013987 0.892690 0.412391 K\n0.484946 0.624961 0.416724 K\n0.515055 0.375038 0.583276 K\n0.986013 0.107310 0.587609 K\n0.218960 0.749960 0.618771 K\n0.803352 0.762507 0.681476 K\n0.344381 0.918059 0.691590 K\n0.820024 0.399182 0.692549 K\n0.538514 0.082523 0.744741 K\n0.162128 0.423112 0.756707 K\n0.479795 0.573902 0.843525 K\n0.029209 0.098318 0.850944 K\n0.824567 0.624772 0.974314 K\n0.684799 0.916034 0.979914 K\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Al",
"As",
"K"
],
"chemical_system": "Al-As-K",
"density": 2.5044443838401054,
"density_atomic": 0.030767309552151692,
"volume": 1560.097411788258,
"volume_molar": 19.573179610626195,
"formula_full": "K24 Al8 As16",
"formula_reduced": "K3AlAs2",
"formula_anonymous": "AB2C3",
"formation_energy": -0.520747656666667,
"spacegroup": 2
},
{
"id": "oqmd-1237628",
"created_at": "2022-09-04T15:40:44.694327Z",
"updated_at": "2022-09-04T15:40:44.694354Z",
"structure_string": "Rb4 Pm2\n1.0\n6.505341 3.755861 10.623178\n-6.505341 3.755861 10.623178\n0.000000 -7.511721 10.623178\nPm Rb\n2 4\ndirect\n0.500000 0.500000 0.500000 Pm\n0.750000 0.750000 0.750000 Pm\n0.625000 0.625000 0.125000 Rb\n0.625000 0.125000 0.625000 Rb\n0.125000 0.625000 0.625000 Rb\n0.625000 0.625000 0.625000 Rb\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pm",
"Rb"
],
"chemical_system": "Pm-Rb",
"density": 0.6737401215456479,
"density_atomic": 0.003852707180523059,
"volume": 1557.3464888098285,
"volume_molar": 156.30932946174252,
"formula_full": "Rb4 Pm2",
"formula_reduced": "Rb2Pm",
"formula_anonymous": "AB2",
"formation_energy": 1.67628257916667,
"spacegroup": 227
},
{
"id": "oqmd-1238299",
"created_at": "2022-09-04T15:40:45.985283Z",
"updated_at": "2022-09-04T15:40:45.985294Z",
"structure_string": "Rb4 Sm2\n1.0\n6.505163 3.755758 10.622887\n-6.505163 3.755758 10.622887\n0.000000 -7.511515 10.622887\nRb Sm\n4 2\ndirect\n0.375000 0.375000 0.375000 Rb\n0.875001 0.375000 0.375000 Rb\n0.375000 0.875001 0.375000 Rb\n0.375000 0.375000 0.875001 Rb\n0.250000 0.250000 0.250000 Sm\n0.500000 0.500000 0.500000 Sm\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Rb",
"Sm"
],
"chemical_system": "Rb-Sm",
"density": 0.6852267576353468,
"density_atomic": 0.003853023809001279,
"volume": 1557.2185113372625,
"volume_molar": 156.29648448917754,
"formula_full": "Rb4 Sm2",
"formula_reduced": "Rb2Sm",
"formula_anonymous": "AB2",
"formation_energy": 1.3786812275,
"spacegroup": 227
},
{
"id": "oqmd-649214",
"created_at": "2022-09-04T15:33:17.623124Z",
"updated_at": "2022-09-04T15:33:17.623151Z",
"structure_string": "Bi8 Se16 Cl28\n1.0\n10.614155 0.002375 0.043742\n4.460479 11.017738 0.021864\n0.952462 3.249121 13.296751\nBi Cl Se\n8 28 16\ndirect\n0.212639 0.958483 0.003888 Bi\n0.360003 0.157807 0.182643 Bi\n0.001194 0.830913 0.306558 Bi\n0.677786 0.058409 0.491313 Bi\n0.322215 0.941591 0.508687 Bi\n0.998805 0.169088 0.693442 Bi\n0.639997 0.842193 0.817357 Bi\n0.787361 0.041518 0.996112 Bi\n0.201475 0.228162 0.027271 Cl\n0.602874 0.201065 0.087701 Cl\n0.975591 0.064604 0.112383 Cl\n0.190108 0.760811 0.123253 Cl\n0.423516 0.919270 0.128200 Cl\n0.294901 0.391388 0.176885 Cl\n0.798502 0.849628 0.197207 Cl\n0.171689 0.121042 0.302653 Cl\n0.830384 0.097316 0.338843 Cl\n0.094806 0.592701 0.340002 Cl\n0.533150 0.989135 0.370163 Cl\n0.484632 0.272535 0.426991 Cl\n0.234529 0.790467 0.426991 Cl\n0.869717 0.796322 0.471094 Cl\n0.130282 0.203679 0.528906 Cl\n0.765470 0.209534 0.573009 Cl\n0.515368 0.727466 0.573009 Cl\n0.466849 0.010866 0.629837 Cl\n0.905194 0.407298 0.659998 Cl\n0.169616 0.902683 0.661157 Cl\n0.828312 0.878958 0.697347 Cl\n0.201498 0.150372 0.802793 Cl\n0.705098 0.608612 0.823115 Cl\n0.576484 0.080730 0.871800 Cl\n0.809891 0.239190 0.876746 Cl\n0.024409 0.935397 0.887618 Cl\n0.397126 0.798935 0.912300 Cl\n0.798525 0.771837 0.972728 Cl\n0.640744 0.530799 0.080169 Se\n0.872013 0.398326 0.083267 Se\n0.937449 0.485382 0.198106 Se\n0.591701 0.418634 0.236312 Se\n0.604205 0.696022 0.288181 Se\n0.460623 0.582311 0.313257 Se\n0.855438 0.382608 0.343335 Se\n0.746438 0.547120 0.422981 Se\n0.253562 0.452880 0.577019 Se\n0.144562 0.617392 0.656666 Se\n0.539376 0.417690 0.686742 Se\n0.395795 0.303978 0.711819 Se\n0.408299 0.581366 0.763688 Se\n0.062551 0.514618 0.801894 Se\n0.127986 0.601673 0.916733 Se\n0.359256 0.469201 0.919831 Se\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Bi",
"Cl",
"Se"
],
"chemical_system": "Bi-Cl-Se",
"density": 4.196486379469277,
"density_atomic": 0.03345654242648945,
"volume": 1554.2550493451063,
"volume_molar": 17.99988977710957,
"formula_full": "Bi8 Se16 Cl28",
"formula_reduced": "Bi2Se4Cl7",
"formula_anonymous": "A2B4C7",
"formation_energy": -0.830199381294912,
"spacegroup": 2
}
]
}