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{
"id": "jvasp-13064",
"created_at": "2022-09-04T14:36:48.364392Z",
"updated_at": "2022-09-04T14:36:48.364422Z",
"structure_string": "Tl4 Au8 S6\n1.0\n4.819376 0.000000 0.000000\n0.000000 7.609536 0.000000\n0.000000 0.000000 12.077758\nTl Au S\n4 8 6\ndirect\n0.729527 0.777683 0.500000 Tl\n0.729527 0.222317 0.500000 Tl\n0.270473 0.722317 0.000000 Tl\n0.270473 0.277683 0.000000 Tl\n0.441742 0.500000 0.659770 Au\n0.000000 0.250000 0.250000 Au\n0.558259 0.000000 0.840231 Au\n0.441742 0.500000 0.340231 Au\n0.000000 0.750000 0.250000 Au\n0.000000 0.750000 0.750000 Au\n0.000000 0.250000 0.750000 Au\n0.558259 0.000000 0.159769 Au\n0.831508 0.000000 0.000000 S\n0.168492 0.500000 0.500000 S\n0.751468 0.500000 0.189836 S\n0.751468 0.500000 0.810165 S\n0.248533 0.000000 0.689836 S\n0.248533 0.000000 0.310164 S\n",
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"volume": 442.93021789958476,
"volume_molar": 14.818822883604286,
"formula_full": "Tl4 Au8 S6",
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{
"id": "jvasp-107368",
"created_at": "2022-09-04T14:37:01.662515Z",
"updated_at": "2022-09-04T14:37:01.662537Z",
"structure_string": "Ag1 Sb1 Pb2 S4\n1.0\n5.250770 -0.044025 -4.932045\n-1.012590 5.152396 -4.932045\n0.036526 0.044025 7.203771\nAg Sb Pb S\n1 1 2 4\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000001 Sb\n0.250001 0.750001 0.500001 Pb\n0.750000 0.250000 0.500001 Pb\n0.000001 0.500001 0.500001 S\n0.269514 0.269514 0.000000 S\n0.500000 -0.000000 0.500000 S\n0.730486 0.730486 0.000001 S\n",
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"density_atomic": 0.04063675277866459,
"volume": 196.86612371744968,
"volume_molar": 14.819443848775705,
"formula_full": "Ag1 Sb1 Pb2 S4",
"formula_reduced": "AgSb(PbS2)2",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.322094375,
"spacegroup": 139
},
{
"id": "jvasp-117224",
"created_at": "2022-09-04T14:38:47.672822Z",
"updated_at": "2022-09-04T14:38:47.672859Z",
"structure_string": "Ca2 In4 S8\n1.0\n6.879528 -0.010975 -3.790207\n-2.291503 6.367718 -3.986838\n0.009785 0.010975 7.854520\nCa In S\n2 4 8\ndirect\n-0.000000 -0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.387931 0.637931 0.750000 In\n0.612069 0.362069 0.250000 In\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.251842 0.767500 0.015658 S\n0.251841 0.236183 0.484341 S\n0.253386 0.761940 0.491446 S\n0.770494 0.761941 0.008554 S\n0.748158 0.232500 0.984341 S\n0.748159 0.763817 0.515658 S\n0.746614 0.238061 0.508553 S\n0.229506 0.238060 0.991446 S\n",
"nsites": 14,
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"elements": [
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"In",
"S"
],
"chemical_system": "Ca-In-S",
"density": 3.8363876303890203,
"density_atomic": 0.040636540150051685,
"volume": 344.5175191663603,
"volume_molar": 14.819521390755854,
"formula_full": "Ca2 In4 S8",
"formula_reduced": "Ca(InS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 74
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{
"id": "jvasp-59148",
"created_at": "2022-09-04T14:38:32.852624Z",
"updated_at": "2022-09-04T14:38:32.852636Z",
"structure_string": "In10 S10 Cl2\n1.0\n0.000000 9.032580 -0.029589\n3.973750 0.000000 0.000000\n0.000000 -1.006989 -15.080378\nIn S Cl\n10 10 2\ndirect\n0.658682 0.250000 0.446122 In\n0.341318 0.750000 0.553878 In\n0.134731 0.250000 0.063446 In\n0.865269 0.750000 0.936554 In\n0.956348 0.750000 0.354224 In\n0.043652 0.250000 0.645776 In\n0.237836 0.750000 0.290606 In\n0.762164 0.250000 0.709394 In\n0.620073 0.750000 0.155437 In\n0.379927 0.250000 0.844563 In\n0.208239 0.750000 0.704342 S\n0.791761 0.250000 0.295658 S\n0.034481 0.250000 0.898324 S\n0.965519 0.750000 0.101676 S\n0.678066 0.750000 0.802197 S\n0.467759 0.750000 0.399401 S\n0.165180 0.250000 0.498126 S\n0.834820 0.750000 0.501875 S\n0.532240 0.250000 0.600599 S\n0.321934 0.250000 0.197803 S\n0.329814 0.750000 0.004017 Cl\n0.670186 0.250000 0.995983 Cl\n",
"nsites": 22,
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"elements": [
"In",
"S",
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],
"chemical_system": "Cl-In-S",
"density": 4.722541558733324,
"density_atomic": 0.04063526607628462,
"volume": 541.401647492584,
"volume_molar": 14.819986040437463,
"formula_full": "In10 S10 Cl2",
"formula_reduced": "In5S5Cl",
"formula_anonymous": "AB5C5",
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"spacegroup": 11
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{
"id": "jvasp-35891",
"created_at": "2022-09-04T14:37:29.701099Z",
"updated_at": "2022-09-04T14:37:29.701128Z",
"structure_string": "Hf2 Sb4\n1.0\n4.153244 0.000000 0.000000\n0.000000 4.153244 0.000000\n-0.000000 0.000000 8.560973\nHf Sb\n2 4\ndirect\n0.500000 0.000000 0.733879 Hf\n0.000000 0.500000 0.266120 Hf\n0.500000 0.000000 0.380838 Sb\n0.000000 0.500000 0.619162 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"chemical_system": "Hf-Sb",
"density": 9.49082171547641,
"density_atomic": 0.04063059950125484,
"volume": 147.67195349442716,
"volume_molar": 14.821688170793571,
"formula_full": "Hf2 Sb4",
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"spacegroup": 129
},
{
"id": "jvasp-119179",
"created_at": "2022-09-04T14:38:50.170111Z",
"updated_at": "2022-09-04T14:38:50.170136Z",
"structure_string": "K3 Ag9 Sb4 S12\n1.0\n8.980499 0.040403 -3.534032\n-4.153214 7.962525 -3.534032\n-0.024370 -0.040403 9.650810\nK Ag Sb S\n3 9 4 12\ndirect\n0.000000 0.000000 0.000000 K\n0.669426 0.669425 0.000000 K\n0.330574 0.330574 0.000000 K\n0.359823 0.504898 0.521704 Ag\n0.983195 0.838119 0.478296 Ag\n0.516605 0.004033 0.173765 Ag\n0.830268 0.342840 0.826235 Ag\n0.657160 0.483394 0.487428 Ag\n0.995967 0.169732 0.512572 Ag\n0.495102 0.016805 0.854925 Ag\n0.161881 0.640176 0.145075 Ag\n0.250000 0.750000 0.500000 Ag\n0.108411 0.601123 0.734565 Sb\n0.866559 0.373845 0.265435 Sb\n0.398877 0.133442 0.507288 Sb\n0.626155 0.891589 0.492712 Sb\n0.581504 0.808178 0.695717 S\n0.112462 0.885786 0.304283 S\n0.799917 0.082746 0.203696 S\n0.879050 0.596220 0.796304 S\n0.403779 0.200083 0.282829 S\n0.917254 0.120950 0.717171 S\n0.191822 0.887538 0.773326 S\n0.114213 0.418496 0.226675 S\n0.340996 0.682476 0.017170 S\n0.665308 0.323826 0.982830 S\n0.676174 0.659004 0.341481 S\n0.317524 0.334692 0.658519 S\n",
"nsites": 28,
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"elements": [
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"Ag",
"Sb",
"S"
],
"chemical_system": "Ag-K-S-Sb",
"density": 4.722425661388967,
"density_atomic": 0.0406287809346205,
"volume": 689.1666290715779,
"volume_molar": 14.82235159772768,
"formula_full": "K3 Ag9 Sb4 S12",
"formula_reduced": "K3Ag9(SbS3)4",
"formula_anonymous": "A3B4C9D12",
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},
{
"id": "jvasp-109936",
"created_at": "2022-09-04T14:38:16.928932Z",
"updated_at": "2022-09-04T14:38:16.928957Z",
"structure_string": "Ce1 Mg1 Cd2\n1.0\n4.488620 0.000000 2.591506\n1.496207 4.231912 2.591506\n0.000000 0.000000 5.183012\nCe Mg Cd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Mg\n0.750001 0.750000 0.750001 Cd\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 4,
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"Mg",
"Cd"
],
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"density": 6.565052837711458,
"density_atomic": 0.040628267996288714,
"volume": 98.45361855852161,
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"formula_full": "Ce1 Mg1 Cd2",
"formula_reduced": "CeMgCd2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-93293",
"created_at": "2022-09-04T14:36:03.212858Z",
"updated_at": "2022-09-04T14:36:03.212884Z",
"structure_string": "Y1 Mg5\n1.0\n3.992049 -0.000000 -0.000000\n-1.996024 2.604249 5.076417\n0.000000 -4.804086 4.840753\nY Mg\n1 5\ndirect\n0.361110 0.722218 0.777762 Y\n0.033195 0.066389 0.948410 Mg\n0.686084 0.372167 0.118410 Mg\n0.361096 0.722190 0.277786 Mg\n0.036183 0.072367 0.437071 Mg\n0.689000 0.378002 0.607226 Mg\n",
"nsites": 6,
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"elements": [
"Y",
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"density": 2.3660860202549543,
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"volume": 147.6821401468711,
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"formula_full": "Y1 Mg5",
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"spacegroup": 12
},
{
"id": "jvasp-31890",
"created_at": "2022-09-04T14:37:31.514685Z",
"updated_at": "2022-09-04T14:37:31.514710Z",
"structure_string": "Mo6 Cl24\n1.0\n12.152366 -0.000000 0.000000\n-6.076183 10.524257 -0.000000\n-0.000000 0.000000 5.773871\nMo Cl\n6 24\ndirect\n0.825581 0.651161 0.000000 Mo\n0.174420 0.825580 0.000000 Mo\n0.174420 0.348840 0.000000 Mo\n0.825581 0.174420 0.000000 Mo\n0.348840 0.174420 0.000000 Mo\n0.651161 0.825580 0.000000 Mo\n0.322204 0.830885 0.753622 Cl\n0.171050 0.171050 0.224892 Cl\n0.322204 0.491319 0.246378 Cl\n0.668081 0.000000 0.760595 Cl\n0.491319 0.322204 0.246378 Cl\n0.828950 0.828950 0.775108 Cl\n0.677797 0.169116 0.246378 Cl\n0.508681 0.830885 0.246378 Cl\n0.677797 0.508681 0.753622 Cl\n0.508681 0.677797 0.753622 Cl\n0.331920 0.331919 0.760595 Cl\n0.491319 0.169116 0.753622 Cl\n0.169116 0.677797 0.246378 Cl\n0.828950 0.000000 0.224892 Cl\n0.000000 0.171050 0.775108 Cl\n0.000000 0.828950 0.224892 Cl\n0.668081 0.668081 0.239405 Cl\n0.830885 0.508681 0.246378 Cl\n0.171050 0.000000 0.775108 Cl\n0.830885 0.322204 0.753622 Cl\n0.000000 0.668081 0.760595 Cl\n0.169116 0.491319 0.753622 Cl\n0.331919 0.000000 0.239405 Cl\n0.000000 0.331919 0.239405 Cl\n",
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"volume": 738.4470544611065,
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"formula_full": "Mo6 Cl24",
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"spacegroup": 162
},
{
"id": "jvasp-40202",
"created_at": "2022-09-04T14:38:29.971120Z",
"updated_at": "2022-09-04T14:38:29.971155Z",
"structure_string": "Ca4 Sn2 S8\n1.0\n0.000000 6.784634 -0.014485\n6.878693 0.000000 0.000000\n0.000000 -2.251303 -7.379244\nCa Sn S\n4 2 8\ndirect\n0.713809 0.250000 0.056433 Ca\n0.286190 0.750000 0.943566 Ca\n0.722656 0.250000 0.552916 Ca\n0.277343 0.750000 0.447083 Ca\n0.241913 0.250000 0.187110 Sn\n0.758086 0.750000 0.812889 Sn\n0.035088 0.250000 0.880853 S\n0.964912 0.750000 0.119145 S\n0.042223 0.250000 0.392026 S\n0.957777 0.750000 0.607973 S\n0.498882 0.507149 0.251571 S\n0.501117 0.007149 0.748428 S\n0.501117 0.492850 0.748428 S\n0.498882 0.992850 0.251571 S\n",
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"formula_full": "Ca4 Sn2 S8",
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"spacegroup": 11
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{
"id": "jvasp-18642",
"created_at": "2022-09-04T14:36:57.142327Z",
"updated_at": "2022-09-04T14:36:57.142338Z",
"structure_string": "Li3 Ca3 Sn3\n1.0\n2.438828 -4.224174 0.000000\n2.438828 4.224174 -0.000000\n-0.000000 -0.000000 10.752227\nLi Ca Sn\n3 3 3\ndirect\n0.333334 0.666667 0.199897 Li\n0.666667 0.333334 0.504925 Li\n0.333334 0.666667 0.809944 Li\n0.000000 0.000000 0.672190 Ca\n0.000000 0.000000 0.337581 Ca\n0.000000 0.000000 0.004863 Ca\n0.333334 0.666667 0.504869 Sn\n0.666667 0.333334 0.854796 Sn\n0.666667 0.333334 0.154939 Sn\n",
"nsites": 9,
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"elements": [
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],
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"density": 3.726640248925186,
"density_atomic": 0.04062478893011695,
"volume": 221.5396125622182,
"volume_molar": 14.823808119617137,
"formula_full": "Li3 Ca3 Sn3",
"formula_reduced": "LiCaSn",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 187
},
{
"id": "jvasp-118357",
"created_at": "2022-09-04T14:38:49.559589Z",
"updated_at": "2022-09-04T14:38:49.559612Z",
"structure_string": "Ca1 Al1 H1\n1.0\n3.293037 0.000000 0.000000\n-0.000000 3.293037 -0.000000\n0.000000 -0.000000 6.810371\nCa Al H\n1 1 1\ndirect\n0.000000 0.000000 -0.002028 Ca\n0.000000 0.000000 0.440947 Al\n0.000000 0.000000 0.683868 H\n",
"nsites": 3,
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"elements": [
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],
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"volume": 73.85229433212842,
"volume_molar": 14.824963730567585,
"formula_full": "Ca1 Al1 H1",
"formula_reduced": "CaAlH",
"formula_anonymous": "ABC",
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"spacegroup": 99
}
]
}