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{
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"results": [
{
"id": "jvasp-59653",
"created_at": "2022-09-04T14:36:42.637909Z",
"updated_at": "2022-09-04T14:36:42.637938Z",
"structure_string": "Ho4 Mn4 Si4\n1.0\n4.114059 0.000000 0.000000\n-0.000000 6.941145 0.000000\n0.000000 0.000000 7.415147\nHo Mn Si\n4 4 4\ndirect\n0.250000 0.503820 0.187538 Ho\n0.750000 0.496179 0.812462 Ho\n0.250000 0.003820 0.312462 Ho\n0.750000 0.996179 0.687539 Ho\n0.750000 0.858180 0.061253 Mn\n0.250000 0.141820 0.938747 Mn\n0.750000 0.358180 0.438747 Mn\n0.250000 0.641819 0.561253 Mn\n0.250000 0.791028 0.891626 Si\n0.750000 0.208971 0.108374 Si\n0.250000 0.291029 0.608374 Si\n0.750000 0.708971 0.391626 Si\n",
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{
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"structure_string": "Si4 Rh4\n1.0\n3.169788 -0.000000 0.000000\n0.000000 5.592412 0.000000\n0.000000 0.000000 6.387681\nSi Rh\n4 4\ndirect\n0.250000 0.686042 0.059606 Si\n0.750000 0.313957 0.940394 Si\n0.250000 0.186042 0.440394 Si\n0.750000 0.813957 0.559606 Si\n0.250000 0.502561 0.703169 Rh\n0.750000 0.497438 0.296831 Rh\n0.250000 0.002561 0.796831 Rh\n0.750000 0.997438 0.203169 Rh\n",
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{
"id": "jvasp-54781",
"created_at": "2022-09-04T14:36:42.852061Z",
"updated_at": "2022-09-04T14:36:42.852078Z",
"structure_string": "Mn4 H4 O8\n1.0\n2.932468 0.000000 0.000000\n-0.000000 4.576425 0.000000\n0.000000 0.000000 10.523034\nMn H O\n4 4 8\ndirect\n0.250000 0.554298 0.639951 Mn\n0.250000 0.945701 0.139951 Mn\n0.750000 0.445701 0.360049 Mn\n0.750000 0.054298 0.860049 Mn\n0.250000 0.902139 0.397703 H\n0.250000 0.597860 0.897703 H\n0.750000 0.097860 0.602297 H\n0.750000 0.402139 0.102297 H\n0.250000 0.198976 0.308849 O\n0.250000 0.301024 0.808849 O\n0.750000 0.801023 0.691150 O\n0.750000 0.698975 0.191151 O\n0.250000 0.695829 0.433626 O\n0.250000 0.804170 0.933626 O\n0.750000 0.304170 0.566374 O\n0.750000 0.195829 0.066374 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "H-Mn-O",
"density": 4.136362342491076,
"density_atomic": 0.11329725244971771,
"volume": 141.22142994686422,
"volume_molar": 5.315345809178098,
"formula_full": "Mn4 H4 O8",
"formula_reduced": "MnHO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.534446060344828,
"spacegroup": 62
},
{
"id": "jvasp-5203",
"created_at": "2022-09-04T14:36:42.901551Z",
"updated_at": "2022-09-04T14:36:42.901575Z",
"structure_string": "Sb4 S4 I4\n1.0\n4.112822 0.000000 0.000000\n0.000000 8.640639 0.000000\n0.000000 0.000000 10.323999\nSb S I\n4 4 4\ndirect\n0.750000 0.119547 0.124087 Sb\n0.750000 0.619547 0.375913 Sb\n0.250000 0.880453 0.875913 Sb\n0.250000 0.380453 0.624087 Sb\n0.750000 0.343693 0.454481 S\n0.250000 0.656307 0.545519 S\n0.250000 0.156307 0.954481 S\n0.750000 0.843693 0.045519 S\n0.750000 0.510755 0.827838 I\n0.250000 0.489245 0.172162 I\n0.750000 0.010755 0.672162 I\n0.250000 0.989245 0.327838 I\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "I-S-Sb",
"density": 5.082335910312657,
"density_atomic": 0.032707512594330614,
"volume": 366.8881870913055,
"volume_molar": 18.412102548708805,
"formula_full": "Sb4 S4 I4",
"formula_reduced": "SbSI",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-54782",
"created_at": "2022-09-04T14:36:43.366109Z",
"updated_at": "2022-09-04T14:36:43.366129Z",
"structure_string": "Mn4 H4 O8\n1.0\n3.008021 -0.000000 0.000000\n-0.000000 4.554145 0.000000\n0.000000 0.000000 10.174767\nMn H O\n4 4 8\ndirect\n0.250000 0.554992 0.640831 Mn\n0.250000 0.945007 0.140831 Mn\n0.750000 0.445007 0.359170 Mn\n0.750000 0.054992 0.859170 Mn\n0.250000 0.905197 0.404929 H\n0.250000 0.594801 0.904929 H\n0.750000 0.094802 0.595072 H\n0.750000 0.405198 0.095072 H\n0.250000 0.199443 0.302952 O\n0.250000 0.300557 0.802952 O\n0.750000 0.800556 0.697048 O\n0.750000 0.699442 0.197048 O\n0.250000 0.698476 0.441194 O\n0.250000 0.801522 0.941194 O\n0.750000 0.301523 0.558807 O\n0.750000 0.198477 0.058807 O\n",
"nsites": 16,
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"density": 4.1908970224915985,
"density_atomic": 0.11479098749894524,
"volume": 139.38376477636814,
"volume_molar": 5.246179069637618,
"formula_full": "Mn4 H4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 62
},
{
"id": "jvasp-4346",
"created_at": "2022-09-04T14:36:43.941775Z",
"updated_at": "2022-09-04T14:36:43.941807Z",
"structure_string": "P16 S12\n1.0\n6.454982 0.000000 0.000000\n0.000000 9.717414 0.000000\n0.000000 0.000000 10.906181\nP S\n16 12\ndirect\n0.274015 0.367732 0.930652 P\n0.274015 0.132267 0.930652 P\n0.774015 0.867732 0.569348 P\n0.725984 0.632267 0.069348 P\n0.893789 0.750000 0.919772 P\n0.393789 0.250000 0.580227 P\n0.106210 0.250000 0.080228 P\n0.606210 0.750000 0.419772 P\n0.225984 0.367732 0.430652 P\n0.676317 0.250000 0.323885 P\n0.823682 0.250000 0.823885 P\n0.323682 0.750000 0.676115 P\n0.225984 0.132267 0.430652 P\n0.725984 0.867732 0.069348 P\n0.774015 0.632267 0.569348 P\n0.176317 0.750000 0.176115 P\n0.705172 0.250000 0.518496 S\n0.205173 0.750000 0.981504 S\n0.535691 0.917014 0.695821 S\n0.035691 0.082986 0.804179 S\n0.464309 0.082986 0.304179 S\n0.535691 0.582986 0.695821 S\n0.035691 0.417014 0.804179 S\n0.964309 0.917014 0.195821 S\n0.464309 0.417014 0.304179 S\n0.794827 0.250000 0.018496 S\n0.964309 0.582986 0.195821 S\n0.294827 0.750000 0.481504 S\n",
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"elements": [
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],
"chemical_system": "P-S",
"density": 2.136933717407984,
"density_atomic": 0.04092979684309813,
"volume": 684.0981915286872,
"volume_molar": 14.713341439454265,
"formula_full": "P16 S12",
"formula_reduced": "P4S3",
"formula_anonymous": "A3B4",
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"spacegroup": 62
},
{
"id": "jvasp-56890",
"created_at": "2022-09-04T14:36:43.960037Z",
"updated_at": "2022-09-04T14:36:43.960054Z",
"structure_string": "Sr4 Br8\n1.0\n4.688560 -0.000000 0.000000\n-0.000000 7.770300 0.000000\n0.000000 0.000000 11.306242\nSr Br\n4 8\ndirect\n0.250000 0.138793 0.831977 Sr\n0.750000 0.861207 0.168023 Sr\n0.250000 0.361207 0.331977 Sr\n0.750000 0.638793 0.668023 Sr\n0.750000 0.617605 0.390138 Br\n0.250000 0.382395 0.609862 Br\n0.250000 0.615371 0.121687 Br\n0.250000 0.117605 0.109862 Br\n0.250000 0.884629 0.621687 Br\n0.750000 0.384629 0.878313 Br\n0.750000 0.882395 0.890138 Br\n0.750000 0.115371 0.378313 Br\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"Br"
],
"chemical_system": "Br-Sr",
"density": 3.9899034992471414,
"density_atomic": 0.029133033245533634,
"volume": 411.90355631230784,
"volume_molar": 20.671176630477536,
"formula_full": "Sr4 Br8",
"formula_reduced": "SrBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-55617",
"created_at": "2022-09-04T14:36:44.625828Z",
"updated_at": "2022-09-04T14:36:44.625848Z",
"structure_string": "Lu4 Se4 Cl4 O12\n1.0\n6.804044 0.000000 0.000000\n-0.000000 7.051703 0.000000\n0.000000 0.000000 8.698801\nLu Se Cl O\n4 4 4 12\ndirect\n0.250000 0.599609 0.960959 Lu\n0.750000 0.400390 0.039041 Lu\n0.250000 0.099609 0.539041 Lu\n0.750000 0.900390 0.460959 Lu\n0.250000 0.698202 0.366775 Se\n0.250000 0.198202 0.133225 Se\n0.750000 0.801797 0.866775 Se\n0.750000 0.301798 0.633225 Se\n0.750000 0.057166 0.182285 Cl\n0.250000 0.442834 0.682285 Cl\n0.250000 0.942833 0.817715 Cl\n0.750000 0.557166 0.317715 Cl\n0.250000 0.249126 0.323978 O\n0.929933 0.145185 0.564894 O\n0.429933 0.854815 0.435106 O\n0.570066 0.645185 0.935106 O\n0.070067 0.354815 0.064894 O\n0.070067 0.854815 0.435106 O\n0.570066 0.145185 0.564894 O\n0.429933 0.354815 0.064894 O\n0.750000 0.750874 0.676022 O\n0.250000 0.749126 0.176022 O\n0.750000 0.250874 0.823978 O\n0.929933 0.645185 0.935106 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Cl",
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],
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"density": 5.3691505769515055,
"density_atomic": 0.05750302873252222,
"volume": 417.3693199994216,
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"formula_full": "Lu4 Se4 Cl4 O12",
"formula_reduced": "LuSeClO3",
"formula_anonymous": "ABCD3",
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"spacegroup": 62
},
{
"id": "jvasp-50202",
"created_at": "2022-09-04T14:36:45.006082Z",
"updated_at": "2022-09-04T14:36:45.006099Z",
"structure_string": "Zr8 N8 O4\n1.0\n3.137978 -0.000000 0.000000\n0.000000 8.499664 0.000000\n0.000000 0.000000 8.559994\nZr N O\n8 8 4\ndirect\n0.250000 0.001095 0.181869 Zr\n0.750001 0.178751 0.494842 Zr\n0.750001 0.321250 0.994841 Zr\n0.250000 0.498904 0.681869 Zr\n0.750001 0.501095 0.318130 Zr\n0.250000 0.678750 0.005158 Zr\n0.250000 0.821250 0.505158 Zr\n0.750001 0.998904 0.818130 Zr\n0.750001 0.944213 0.375939 N\n0.750001 0.866987 0.047414 N\n0.750001 0.633012 0.547414 N\n0.750001 0.555786 0.875939 N\n0.250000 0.133013 0.952585 N\n0.250000 0.366987 0.452585 N\n0.250000 0.055786 0.624061 N\n0.250000 0.444213 0.124061 N\n0.250000 0.690389 0.273583 O\n0.750001 0.190389 0.226416 O\n0.750001 0.309611 0.726416 O\n0.250000 0.809610 0.773583 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.5883553196014555,
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"volume": 228.31009392264363,
"volume_molar": 6.874577612654902,
"formula_full": "Zr8 N8 O4",
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"energy_above_hull": 4.0890578,
"spacegroup": 62
},
{
"id": "jvasp-36442",
"created_at": "2022-09-04T14:36:46.190099Z",
"updated_at": "2022-09-04T14:36:46.190120Z",
"structure_string": "Ba4 Br4 Cl4\n1.0\n4.823546 -0.000000 0.000000\n-0.000000 8.180288 0.000000\n0.000000 0.000000 9.555886\nBa Br Cl\n4 4 4\ndirect\n0.750001 0.736669 0.122165 Ba\n0.250000 0.263331 0.877836 Ba\n0.750001 0.236669 0.377835 Ba\n0.250000 0.763331 0.622165 Ba\n0.750001 0.970277 0.827945 Br\n0.250000 0.029723 0.172056 Br\n0.750001 0.470277 0.672056 Br\n0.250000 0.529724 0.327945 Br\n0.750001 0.856367 0.432513 Cl\n0.250000 0.143633 0.567488 Cl\n0.750001 0.356367 0.067488 Cl\n0.250000 0.643633 0.932513 Cl\n",
"nsites": 12,
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],
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"formula_full": "Ba4 Br4 Cl4",
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"spacegroup": 62
},
{
"id": "jvasp-32689",
"created_at": "2022-09-04T14:36:46.186243Z",
"updated_at": "2022-09-04T14:36:46.186267Z",
"structure_string": "C4 S4 N4 F20\n1.0\n5.874457 -0.000000 0.000000\n-0.000000 7.751324 0.000000\n0.000000 0.000000 9.687529\nC S N F\n4 4 4 20\ndirect\n0.750000 0.552080 0.045733 C\n0.250000 0.447920 0.954267 C\n0.250000 0.052080 0.454267 C\n0.750000 0.947919 0.545733 C\n0.250000 0.582713 0.678995 S\n0.750000 0.417286 0.321005 S\n0.250000 0.917286 0.178995 S\n0.750000 0.082713 0.821005 S\n0.250000 0.502581 0.840262 N\n0.750000 0.497418 0.159739 N\n0.250000 -0.002581 0.340261 N\n0.750000 0.002581 0.659739 N\n0.521838 0.584139 0.678160 F\n0.250000 0.775214 0.738547 F\n0.978163 0.915860 0.178160 F\n0.021838 0.415860 0.321840 F\n0.978163 0.584139 0.678160 F\n0.250000 0.724785 0.238547 F\n0.478162 0.084140 0.821840 F\n0.021838 0.084140 0.821840 F\n0.250000 0.391332 0.617760 F\n0.750000 0.891331 0.882240 F\n0.750000 0.224785 0.261453 F\n0.250000 0.658171 0.525494 F\n0.250000 0.841828 0.025494 F\n0.750000 0.275214 0.761454 F\n0.750000 0.608668 0.382240 F\n0.250000 0.108668 0.117760 F\n0.521838 0.915860 0.178160 F\n0.750000 0.158172 0.974506 F\n0.750000 0.341828 0.474506 F\n0.478162 0.415860 0.321840 F\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "C-F-N-S",
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"density_atomic": 0.07254263774694823,
"volume": 441.1198847169876,
"volume_molar": 8.3015188681271,
"formula_full": "C4 S4 N4 F20",
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},
{
"id": "jvasp-32778",
"created_at": "2022-09-04T14:36:46.193638Z",
"updated_at": "2022-09-04T14:36:46.193658Z",
"structure_string": "Bi4 Se4 Br4\n1.0\n4.149688 -0.000000 0.000000\n-0.000000 8.295876 0.000000\n0.000000 0.000000 10.589071\nBi Se Br\n4 4 4\ndirect\n0.250000 0.866637 0.133380 Bi\n0.250000 0.366637 0.366620 Bi\n0.750000 0.633364 0.633380 Bi\n0.750000 0.133363 0.866620 Bi\n0.750000 0.316556 0.549251 Se\n0.250000 0.183444 0.049251 Se\n0.250000 0.683444 0.450749 Se\n0.750000 0.816556 0.950749 Se\n0.750000 0.020281 0.313280 Br\n0.750000 0.520281 0.186720 Br\n0.250000 0.979720 0.686720 Br\n0.250000 0.479720 0.813280 Br\n",
"nsites": 12,
"nelements": 3,
"elements": [
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],
"chemical_system": "Bi-Br-Se",
"density": 6.702513238669137,
"density_atomic": 0.03291892836996657,
"volume": 364.53191504703244,
"volume_molar": 18.29385419937993,
"formula_full": "Bi4 Se4 Br4",
"formula_reduced": "BiSeBr",
"formula_anonymous": "ABC",
"energy_above_hull": 0.4629439238888888,
"spacegroup": 62
}
]
}