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{
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{
"id": "jvasp-98376",
"created_at": "2022-09-04T14:36:12.264092Z",
"updated_at": "2022-09-04T14:36:12.264118Z",
"structure_string": "K8 Pd4 Se40\n1.0\n10.714796 -0.000000 6.140979\n5.348569 11.284944 3.085895\n-0.254061 -0.017738 12.861378\nK Pd Se\n8 4 40\ndirect\n0.981457 0.056159 0.229052 K\n0.518544 0.770948 0.943841 K\n0.037625 0.943841 0.729044 K\n0.733333 0.729052 0.556159 K\n0.210510 0.556159 0.770955 K\n0.462376 0.270955 0.056159 K\n0.766668 0.443841 0.270948 K\n0.289490 0.229044 0.443841 K\n0.124994 0.250000 0.250000 Pd\n0.624996 0.250000 0.250000 Pd\n0.375007 0.750000 0.750000 Pd\n0.875005 0.750000 0.750000 Pd\n0.374674 0.587549 0.898993 Se\n0.811772 0.029905 0.542138 Se\n0.968397 0.309932 0.672413 Se\n0.138785 0.398993 0.087549 Se\n0.495354 0.320701 0.458525 Se\n0.004647 0.541475 0.679298 Se\n0.683939 0.041476 0.320702 Se\n0.125327 0.101007 0.412451 Se\n0.816062 0.679297 0.958523 Se\n0.859194 0.672411 0.190066 Se\n0.917442 0.200624 0.584026 Se\n0.616185 0.042138 0.529905 Se\n0.546118 0.458523 0.179297 Se\n0.297908 0.084026 0.700624 Se\n0.962211 0.412454 0.398993 Se\n0.221673 0.827588 0.309933 Se\n0.841679 0.970095 0.042135 Se\n0.658322 0.957864 0.029904 Se\n0.883816 0.470094 0.957861 Se\n0.774580 0.179298 0.041475 Se\n0.725421 0.958524 0.820701 Se\n0.202093 0.299376 0.915974 Se\n0.537790 0.601006 0.587546 Se\n0.450742 0.190068 0.827587 Se\n0.353910 0.529905 0.457864 Se\n0.640807 0.809933 0.327588 Se\n0.688229 0.457861 0.970095 Se\n0.049259 0.172413 0.809932 Se\n0.531604 0.327587 0.690068 Se\n0.582559 0.415973 0.799376 Se\n0.361216 0.912451 0.601007 Se\n0.278328 0.690066 0.172411 Se\n0.226343 0.898993 0.912454 Se\n0.998527 0.584021 0.299381 Se\n0.146091 0.542135 0.470095 Se\n0.501474 0.700619 0.415979 Se\n0.953884 0.820702 0.541476 Se\n0.273658 0.087546 0.101007 Se\n0.118072 0.799381 0.084021 Se\n0.381929 0.915979 0.200619 Se\n",
"nsites": 52,
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"elements": [
"K",
"Pd",
"Se"
],
"chemical_system": "K-Pd-Se",
"density": 4.114371279104092,
"density_atomic": 0.033062996347318636,
"volume": 1572.7552171543316,
"volume_molar": 18.214140959091832,
"formula_full": "K8 Pd4 Se40",
"formula_reduced": "K2PdSe10",
"formula_anonymous": "AB2C10",
"energy_above_hull": 1.2658596435897436,
"spacegroup": 122
},
{
"id": "jvasp-98377",
"created_at": "2022-09-04T14:36:14.832808Z",
"updated_at": "2022-09-04T14:36:14.832826Z",
"structure_string": "Mg4 Ge2 B4 Rh10\n1.0\n2.929302 0.000000 0.000000\n-0.000000 9.392835 0.000000\n0.000000 0.000000 9.392835\nMg Ge B Rh\n4 2 4 10\ndirect\n0.000000 0.674429 0.174429 Mg\n0.000000 0.825570 0.674429 Mg\n0.000000 0.174429 0.325571 Mg\n0.000000 0.325571 0.825570 Mg\n0.000000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.874856 0.374856 B\n0.000000 0.625143 0.874856 B\n0.000000 0.374856 0.125144 B\n0.000000 0.125144 0.625143 B\n0.500000 0.213034 0.072888 Rh\n0.500000 0.427112 0.286966 Rh\n0.500000 0.572887 0.713034 Rh\n0.500000 0.286966 0.572887 Rh\n0.500000 0.713034 0.427112 Rh\n0.500000 0.786966 0.927112 Rh\n0.500000 0.072888 0.786966 Rh\n0.500000 0.927112 0.213034 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
"Ge",
"B",
"Rh"
],
"chemical_system": "B-Ge-Mg-Rh",
"density": 8.44794208289213,
"density_atomic": 0.07738779292208954,
"volume": 258.43869226423186,
"volume_molar": 7.781770913227637,
"formula_full": "Mg4 Ge2 B4 Rh10",
"formula_reduced": "Mg2GeB2Rh5",
"formula_anonymous": "AB2C2D5",
"energy_above_hull": 2.6354094216666666,
"spacegroup": 127
},
{
"id": "jvasp-98385",
"created_at": "2022-09-04T14:36:16.222867Z",
"updated_at": "2022-09-04T14:36:16.222886Z",
"structure_string": "La2 Nb2 O8\n1.0\n-0.106052 0.000000 5.249102\n5.585903 -0.000000 -0.294635\n-2.739926 5.786858 -2.477234\nLa Nb O\n2 2 8\ndirect\n0.379400 0.129399 0.758800 La\n0.620601 0.870600 0.241201 La\n0.854116 0.604114 0.708230 Nb\n0.145886 0.395885 0.291771 Nb\n0.803437 0.142751 0.087553 O\n0.284116 0.444801 0.087553 O\n0.196564 0.857248 0.912447 O\n0.715885 0.555198 0.912447 O\n0.581951 0.771371 0.564652 O\n0.982702 0.293280 0.564652 O\n0.418050 0.228628 0.435348 O\n0.017299 0.706719 0.435348 O\n",
"nsites": 12,
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"elements": [
"La",
"Nb",
"O"
],
"chemical_system": "La-Nb-O",
"density": 5.796061342646216,
"density_atomic": 0.07079834117078901,
"volume": 169.49549666781078,
"volume_molar": 8.50604782599723,
"formula_full": "La2 Nb2 O8",
"formula_reduced": "LaNbO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.591268066666667,
"spacegroup": 15
},
{
"id": "jvasp-98386",
"created_at": "2022-09-04T14:36:18.246953Z",
"updated_at": "2022-09-04T14:36:18.246988Z",
"structure_string": "K4 Co2 H24 S4 O28\n1.0\n6.120138 -0.007297 0.000000\n-2.210542 8.661828 0.000000\n0.000000 0.000000 12.016664\nK Co H S O\n4 2 24 4 28\ndirect\n0.344087 0.136242 0.337947 K\n0.655913 0.363758 0.837947 K\n0.655913 0.863758 0.662053 K\n0.344088 0.636242 0.162053 K\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.676679 0.280279 0.585495 H\n0.676679 0.780279 0.914504 H\n0.323322 0.719721 0.414505 H\n0.091005 0.256362 0.122717 H\n0.908995 0.243637 0.622717 H\n0.908996 0.743637 0.877283 H\n0.091005 0.756363 0.377283 H\n0.927407 0.727252 0.101200 H\n0.072594 0.772748 0.601200 H\n0.072594 0.272748 0.898799 H\n-0.000518 0.643561 0.694269 H\n0.000519 0.856439 0.194269 H\n0.323322 0.219721 0.085495 H\n-0.000519 0.143561 0.805731 H\n0.000519 0.356439 0.305731 H\n0.340599 0.896472 0.942132 H\n0.659402 0.603528 0.442132 H\n0.659401 0.103528 0.057868 H\n0.340599 0.396472 0.557868 H\n0.334153 0.028512 0.853210 H\n0.665848 0.471488 0.353211 H\n0.927407 0.227252 0.398800 H\n0.665848 0.971488 0.146789 H\n0.334153 0.528512 0.646789 H\n0.722285 0.413988 0.130358 S\n0.277716 0.086012 0.630357 S\n0.277716 0.586012 0.869642 S\n0.722285 0.913988 0.369642 S\n0.831136 0.827983 0.886055 O\n0.572185 0.410295 0.229241 O\n0.427816 0.089705 0.729241 O\n0.427816 0.589705 0.770758 O\n0.572185 0.910295 0.270759 O\n0.745228 0.560574 0.068410 O\n0.254773 0.939426 0.568410 O\n0.254772 0.439426 0.931590 O\n0.745228 0.060574 0.431590 O\n0.614244 0.282224 0.055880 O\n0.385757 0.217776 0.555880 O\n0.385757 0.717776 0.944120 O\n0.614244 0.782224 0.444120 O\n0.948790 0.397754 0.167878 O\n0.051211 0.102246 0.667877 O\n0.051211 0.602246 0.832122 O\n0.948790 0.897754 0.332122 O\n0.168864 0.172017 0.113945 O\n0.831136 0.327983 0.613945 O\n0.299525 0.496556 0.567829 O\n0.700476 0.003444 0.067829 O\n0.700476 0.503444 0.432171 O\n0.299525 0.996556 0.932171 O\n0.039418 0.326751 0.381534 O\n0.960582 0.173249 0.881534 O\n0.960582 0.673249 0.618466 O\n0.168865 0.672017 0.386055 O\n0.039418 0.826751 0.118466 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"K",
"Co",
"H",
"S",
"O"
],
"chemical_system": "Co-H-K-O-S",
"density": 2.280774772468555,
"density_atomic": 0.09735744498770561,
"volume": 636.8285446257286,
"volume_molar": 6.185598606003354,
"formula_full": "K4 Co2 H24 S4 O28",
"formula_reduced": "K2CoH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy_above_hull": 2.859995351612903,
"spacegroup": 14
},
{
"id": "jvasp-98390",
"created_at": "2022-09-04T14:36:21.006200Z",
"updated_at": "2022-09-04T14:36:21.006224Z",
"structure_string": "Rb6 Si10 O23\n1.0\n8.104686 0.000000 0.000000\n0.000000 8.085766 -4.658753\n0.000000 0.078873 9.483127\nRb Si O\n6 10 23\ndirect\n0.500000 0.260094 0.243420 Rb\n0.500000 0.772073 0.000000 Rb\n0.500000 0.016674 0.756581 Rb\n0.000000 0.769594 0.000000 Rb\n0.000000 0.253913 0.238708 Rb\n0.000000 0.015205 0.761292 Rb\n0.812321 0.702547 0.341066 Si\n0.690156 0.030883 0.406296 Si\n0.690156 0.624587 0.593704 Si\n0.701087 0.414490 0.000000 Si\n0.187680 0.361481 0.658935 Si\n0.309844 0.624587 0.593704 Si\n0.309844 0.030883 0.406296 Si\n0.812321 0.361481 0.658935 Si\n0.298914 0.414490 0.000000 Si\n0.187680 0.702547 0.341066 Si\n0.771471 0.439113 0.849128 O\n0.500000 0.640610 0.539878 O\n0.746370 0.009357 0.237194 O\n0.307188 0.436714 0.574023 O\n0.000000 0.774011 0.358872 O\n0.746370 0.772163 0.762806 O\n0.253631 0.772163 0.762806 O\n0.751480 0.250894 0.000000 O\n0.692813 0.436714 0.574023 O\n0.500000 0.443521 0.000000 O\n0.800057 0.161849 0.567636 O\n0.199943 0.594213 0.432364 O\n0.228529 0.439113 0.849128 O\n0.307188 0.862692 0.425978 O\n0.253631 0.009357 0.237194 O\n0.248521 0.250894 0.000000 O\n0.199943 0.161849 0.567636 O\n0.000000 0.415139 0.641129 O\n0.228529 0.589986 0.150873 O\n0.771471 0.589986 0.150873 O\n0.692813 0.862692 0.425978 O\n0.500000 0.100732 0.460123 O\n0.800057 0.594213 0.432364 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Rb",
"Si",
"O"
],
"chemical_system": "O-Rb-Si",
"density": 3.0891465236662303,
"density_atomic": 0.06245676253118437,
"volume": 624.4319817334028,
"volume_molar": 9.642095612934105,
"formula_full": "Rb6 Si10 O23",
"formula_reduced": "Rb6Si10O23",
"formula_anonymous": "A6B10C23",
"energy_above_hull": 2.627951448717948,
"spacegroup": 38
},
{
"id": "jvasp-984",
"created_at": "2022-09-04T14:37:57.774396Z",
"updated_at": "2022-09-04T14:37:57.774422Z",
"structure_string": "Rh1\n1.0\n2.346739 0.000000 1.354890\n0.782246 2.212526 1.354890\n0.000000 0.000000 2.709781\nRh\n1\ndirect\n-0.000000 0.000000 0.000000 Rh\n",
"nsites": 1,
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"elements": [
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],
"chemical_system": "Rh",
"density": 12.145078256862298,
"density_atomic": 0.07107430684396421,
"volume": 14.069781956444395,
"volume_molar": 8.473020740421633,
"formula_full": "Rh1",
"formula_reduced": "Rh",
"formula_anonymous": "A",
"energy_above_hull": 2.9999999999752447e-06,
"spacegroup": 225
},
{
"id": "jvasp-9840",
"created_at": "2022-09-04T14:38:09.649405Z",
"updated_at": "2022-09-04T14:38:09.649443Z",
"structure_string": "Si4 Mo2 O12\n1.0\n5.226024 0.121577 1.208086\n1.415580 6.418691 0.655216\n0.189476 0.023723 6.602749\nSi Mo O\n4 2 12\ndirect\n0.233777 0.218110 0.392606 Si\n0.266228 0.607393 0.781889 Si\n0.733777 0.392606 0.218111 Si\n0.766229 0.781889 0.607394 Si\n0.249999 0.093726 0.906272 Mo\n0.749998 0.906273 0.093726 Mo\n0.649671 0.953157 0.798456 O\n0.850324 0.201546 0.046842 O\n0.697400 0.624456 0.103472 O\n0.802581 0.896533 0.375547 O\n0.302582 0.375545 0.896533 O\n0.548754 0.640824 0.639421 O\n0.951262 0.360595 0.359163 O\n0.350324 0.046841 0.201547 O\n0.048754 0.639419 0.640825 O\n0.451263 0.359163 0.360594 O\n0.197402 0.103470 0.624456 O\n0.149673 0.798455 0.953158 O\n",
"nsites": 18,
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Mo-O-Si",
"density": 3.7650118712986678,
"density_atomic": 0.082246995913384,
"volume": 218.85297815565409,
"volume_molar": 7.322019112214189,
"formula_full": "Si4 Mo2 O12",
"formula_reduced": "Si2MoO6",
"formula_anonymous": "AB2C6",
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"spacegroup": 15
},
{
"id": "jvasp-98405",
"created_at": "2022-09-04T14:35:42.325865Z",
"updated_at": "2022-09-04T14:35:42.325890Z",
"structure_string": "Cd24 N16\n1.0\n8.950036 0.000000 -3.164316\n-4.475017 7.750958 -3.164316\n-0.000000 -0.000000 9.492947\nCd N\n24 16\ndirect\n0.755455 0.030540 0.476978 Cd\n0.476978 0.755455 0.030540 Cd\n0.969460 0.523022 0.244545 Cd\n0.255455 0.778477 0.724914 Cd\n0.446438 0.469460 0.224914 Cd\n0.023022 0.053562 0.278476 Cd\n0.778477 0.724915 0.255454 Cd\n0.775086 0.553562 0.530540 Cd\n0.553562 0.530540 0.775086 Cd\n0.469460 0.224914 0.446438 Cd\n0.721524 0.976979 0.946438 Cd\n0.976979 0.946438 0.721523 Cd\n0.278477 0.023022 0.053562 Cd\n0.523022 0.244545 0.969460 Cd\n0.724915 0.255455 0.778476 Cd\n0.221524 0.275086 0.744545 Cd\n0.744546 0.221524 0.275085 Cd\n0.030540 0.476978 0.755455 Cd\n0.275086 0.744545 0.221523 Cd\n0.244545 0.969460 0.523021 Cd\n0.946438 0.721524 0.976978 Cd\n0.224914 0.446438 0.469460 Cd\n0.530540 0.775086 0.553562 Cd\n0.053562 0.278477 0.023022 Cd\n0.500000 0.500000 0.500000 N\n0.278533 0.528533 0.750000 N\n0.750000 0.778533 0.028532 N\n0.528533 0.750000 0.278532 N\n0.721468 0.471468 0.250000 N\n0.028533 0.750000 0.778533 N\n0.750000 0.278533 0.528532 N\n0.778533 0.028533 0.750000 N\n0.250000 0.721468 0.471467 N\n0.471468 0.250000 0.721467 N\n0.971468 0.250000 0.221467 N\n0.250000 0.221467 0.971468 N\n0.221467 0.971468 0.250000 N\n0.500000 -0.000000 -0.000000 N\n0.000000 0.000000 0.500000 N\n-0.000000 0.500000 -0.000000 N\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Cd-N",
"density": 7.367901420777007,
"density_atomic": 0.06074055689126113,
"volume": 658.5385786239784,
"volume_molar": 9.914530040909813,
"formula_full": "Cd24 N16",
"formula_reduced": "Cd3N2",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.0751931499999998,
"spacegroup": 206
},
{
"id": "jvasp-98408",
"created_at": "2022-09-04T14:35:44.852127Z",
"updated_at": "2022-09-04T14:35:44.852163Z",
"structure_string": "Ga12 Cl28\n1.0\n8.851187 0.000000 0.000000\n0.000000 10.364258 0.000000\n0.000000 0.000000 11.661515\nGa Cl\n12 28\ndirect\n0.850720 0.130606 0.393502 Ga\n0.121225 0.263095 0.888401 Ga\n0.649281 0.130606 0.893502 Ga\n0.149281 0.630607 0.606498 Ga\n0.575840 0.496971 0.825902 Ga\n0.878776 0.763096 0.111598 Ga\n0.350720 0.630607 0.106498 Ga\n0.924160 0.496971 0.325902 Ga\n0.621225 0.763096 0.611598 Ga\n0.424160 -0.003029 0.174098 Ga\n0.075840 -0.003029 0.674098 Ga\n0.378776 0.263095 0.388401 Ga\n0.323722 0.936653 0.012351 Cl\n0.697029 0.820844 -0.003303 Cl\n0.248237 0.134152 0.257201 Cl\n0.982205 0.913874 0.213400 Cl\n0.960665 0.130880 0.971156 Cl\n0.460665 0.630880 0.528843 Cl\n0.627965 0.116728 0.157413 Cl\n0.251764 0.134152 0.757200 Cl\n0.446799 0.835296 0.291916 Cl\n0.176278 0.936653 0.512351 Cl\n0.372036 0.616729 0.842587 Cl\n0.872036 0.116728 0.657412 Cl\n0.053201 0.835296 0.791916 Cl\n0.039335 0.630880 0.028843 Cl\n0.539335 0.130880 0.471156 Cl\n0.748237 0.634152 0.242799 Cl\n0.482205 0.413874 0.286600 Cl\n0.802971 0.820844 0.496697 Cl\n0.302971 0.320844 0.003303 Cl\n0.676279 0.436653 0.987648 Cl\n0.823722 0.436653 0.487648 Cl\n0.017795 0.413874 0.786600 Cl\n0.751764 0.634152 0.742799 Cl\n0.197029 0.320844 0.503303 Cl\n0.127965 0.616729 0.342587 Cl\n0.946799 0.335296 0.208084 Cl\n0.517795 0.913874 0.713400 Cl\n0.553201 0.335296 0.708084 Cl\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Ga",
"Cl"
],
"chemical_system": "Cl-Ga",
"density": 2.8395764735317868,
"density_atomic": 0.03739084538483916,
"volume": 1069.7805729800048,
"volume_molar": 16.105922981997608,
"formula_full": "Ga12 Cl28",
"formula_reduced": "Ga3Cl7",
"formula_anonymous": "A3B7",
"energy_above_hull": 0.1005444883333333,
"spacegroup": 33
},
{
"id": "jvasp-98409",
"created_at": "2022-09-04T14:35:46.195832Z",
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{
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"structure_string": "Rb4 Au4 C8 S8 N8\n1.0\n6.133351 -0.000000 1.132315\n2.992248 6.348219 0.969304\n-0.005404 0.124122 17.206524\nRb Au C S N\n4 4 8 8 8\ndirect\n0.190737 0.702650 0.938953 Rb\n0.832340 0.797350 0.561046 Rb\n0.167660 0.202650 0.438954 Rb\n0.809264 0.297350 0.061046 Rb\n0.665198 0.250000 0.750000 Au\n0.334802 0.750000 0.250000 Au\n0.163276 0.250000 0.750000 Au\n0.836725 0.750000 0.250000 Au\n0.712588 0.109381 0.356195 C\n0.287413 0.890619 0.643804 C\n0.408463 0.133283 0.913900 C\n0.455646 0.366716 0.586100 C\n0.178164 0.390619 0.143805 C\n0.821837 0.609381 0.856195 C\n0.591538 0.866717 0.086100 C\n0.544355 0.633284 0.413900 C\n0.991060 0.609875 0.769708 S\n0.659786 0.167304 0.887124 S\n0.629357 0.109875 0.269708 S\n0.370644 0.890125 0.730291 S\n0.340214 0.832696 0.112876 S\n0.008941 0.390125 0.230291 S\n0.714215 0.332695 0.612876 S\n0.285786 0.667305 0.387124 S\n0.709480 0.614720 0.919366 N\n0.770097 0.888355 0.064622 N\n0.290521 0.385280 0.080634 N\n0.723073 0.611645 0.435378 N\n0.756435 0.114720 0.419366 N\n0.243566 0.885280 0.580634 N\n0.276927 0.388354 0.564622 N\n0.229904 0.111645 0.935378 N\n",
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{
"id": "jvasp-98413",
"created_at": "2022-09-04T14:35:49.210438Z",
"updated_at": "2022-09-04T14:35:49.210449Z",
"structure_string": "Fe4 C18 O18\n1.0\n6.218102 0.000000 -0.000000\n-3.109051 5.385034 0.000000\n-0.000000 -0.000000 15.942303\nFe C O\n4 18 18\ndirect\n0.666667 0.333333 0.828862 Fe\n0.333333 0.666667 0.328862 Fe\n0.333333 0.666667 0.171137 Fe\n0.666667 0.333333 0.671137 Fe\n0.417153 0.331495 0.750000 C\n0.085658 0.417153 0.250000 C\n0.419693 0.080468 0.612371 C\n0.339225 0.419693 0.112371 C\n0.919531 0.339225 0.887628 C\n0.914342 0.582846 0.750000 C\n0.580306 0.919531 0.112371 C\n0.580306 0.919531 0.387629 C\n0.419693 0.080468 0.887628 C\n0.582846 0.668504 0.250000 C\n0.668504 0.085658 0.750000 C\n0.660774 0.580306 0.612371 C\n0.339225 0.419693 0.387629 C\n0.660774 0.580306 0.887628 C\n0.080468 0.660774 0.112371 C\n0.080468 0.660774 0.387629 C\n0.331495 0.914341 0.250000 C\n0.919531 0.339225 0.612371 C\n0.076643 0.345624 0.928040 O\n0.345624 0.268981 0.428040 O\n0.731019 0.076643 0.071960 O\n0.923356 0.654375 0.428040 O\n0.654375 0.731018 0.571960 O\n0.268981 0.923356 0.928040 O\n0.668659 0.896452 0.750000 O\n0.268981 0.923356 0.571960 O\n0.896452 0.227793 0.250000 O\n0.654375 0.731018 0.928040 O\n0.923356 0.654375 0.071960 O\n0.103547 0.772206 0.750000 O\n0.076643 0.345624 0.571960 O\n0.227793 0.331340 0.750000 O\n0.345624 0.268981 0.071960 O\n0.331340 0.103547 0.250000 O\n0.731019 0.076643 0.428040 O\n0.772207 0.668659 0.250000 O\n",
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}
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}