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{
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"results": [
{
"id": "jvasp-10816",
"created_at": "2022-09-04T14:37:17.698746Z",
"updated_at": "2022-09-04T14:37:17.698770Z",
"structure_string": "Mg1 Ni4 S8\n1.0\n6.803075 0.015820 0.011186\n3.415238 5.915366 -0.000000\n3.415238 1.971789 5.577061\nMg Ni S\n1 4 8\ndirect\n0.500000 -0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.265824 0.259978 0.259978 S\n0.265824 0.259978 0.714221 S\n0.265824 0.714221 0.259978 S\n0.716649 0.261117 0.261118 S\n0.283352 0.738883 0.738883 S\n0.734177 0.740022 0.285780 S\n0.734177 0.285780 0.740022 S\n0.734177 0.740023 0.740022 S\n",
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],
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"volume": 223.98389379754238,
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"formula_full": "Mg1 Ni4 S8",
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{
"id": "jvasp-11198",
"created_at": "2022-09-04T14:37:10.270947Z",
"updated_at": "2022-09-04T14:37:10.270975Z",
"structure_string": "Li4 Rh4 O8\n1.0\n5.224776 0.000000 3.016526\n1.741592 4.925966 3.016526\n0.000000 0.000000 6.033051\nLi Rh O\n4 4 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 -0.000000 0.500000 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n-0.000000 0.500000 0.000000 Rh\n0.500000 -0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.229056 0.756982 0.756982 O\n0.243019 0.243019 0.243019 O\n0.756982 0.229056 0.756982 O\n0.756982 0.756982 0.229056 O\n0.756982 0.756982 0.756982 O\n0.243019 0.243019 0.770944 O\n0.770945 0.243019 0.243019 O\n0.243018 0.770945 0.243019 O\n",
"nsites": 16,
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"elements": [
"Li",
"Rh",
"O"
],
"chemical_system": "Li-O-Rh",
"density": 6.067753879300842,
"density_atomic": 0.10304428266798676,
"volume": 155.27304946702097,
"volume_molar": 5.844226000780271,
"formula_full": "Li4 Rh4 O8",
"formula_reduced": "LiRhO2",
"formula_anonymous": "ABC2",
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"spacegroup": 227
},
{
"id": "jvasp-9426",
"created_at": "2022-09-04T14:37:17.709004Z",
"updated_at": "2022-09-04T14:37:17.709014Z",
"structure_string": "Li2 Ta2 O6\n1.0\n4.567605 0.009650 3.078611\n1.642636 4.262025 3.078611\n0.014029 0.009650 5.508236\nLi Ta O\n2 2 6\ndirect\n0.281083 0.281083 0.281083 Li\n0.781083 0.781082 0.781084 Li\n0.999383 0.999382 0.999384 Ta\n0.499383 0.499383 0.499383 Ta\n0.613206 0.225930 0.868599 O\n0.725930 0.113206 0.368599 O\n0.113206 0.368598 0.725931 O\n0.368599 0.725930 0.113206 O\n0.868598 0.613205 0.225931 O\n0.225931 0.868597 0.613206 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Ta",
"O"
],
"chemical_system": "Li-O-Ta",
"density": 7.330236927875943,
"density_atomic": 0.09356959821426851,
"volume": 106.87231954443823,
"volume_molar": 6.436001516443061,
"formula_full": "Li2 Ta2 O6",
"formula_reduced": "LiTaO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.53298594,
"spacegroup": 161
},
{
"id": "jvasp-80251",
"created_at": "2022-09-04T14:37:08.180536Z",
"updated_at": "2022-09-04T14:37:08.180561Z",
"structure_string": "Cr1 Sn1 Rh2\n1.0\n-7.342965 0.007803 -4.226408\n-5.108845 0.179577 0.383618\n-4.231392 2.661555 -1.136288\nCr Sn Rh\n1 1 2\ndirect\n0.828281 0.171705 0.171705 Cr\n0.320165 0.179845 0.179845 Sn\n0.919422 0.824210 0.824212 Rh\n0.432131 0.824236 0.824239 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cr",
"Sn",
"Rh"
],
"chemical_system": "Cr-Rh-Sn",
"density": 9.893576166017697,
"density_atomic": 0.06329647000057044,
"volume": 63.194677364534726,
"volume_molar": 9.51418105930035,
"formula_full": "Cr1 Sn1 Rh2",
"formula_reduced": "CrSnRh2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.746418775,
"spacegroup": 44
},
{
"id": "jvasp-9737",
"created_at": "2022-09-04T14:37:17.725302Z",
"updated_at": "2022-09-04T14:37:17.725331Z",
"structure_string": "Li6 Sb2 O8\n1.0\n0.000000 5.150957 -0.022458\n6.131521 0.000000 0.000000\n0.000000 -1.630937 -4.863307\nLi Sb O\n6 2 8\ndirect\n0.250000 0.430161 0.500000 Li\n0.750000 0.569839 0.500001 Li\n0.250000 0.610875 0.000000 Li\n0.750001 0.389124 0.000000 Li\n0.750000 0.148526 0.500001 Li\n0.250000 0.851474 0.500000 Li\n0.250000 0.145527 0.000000 Sb\n0.750001 0.854473 0.000000 Sb\n0.507596 0.102934 0.773597 O\n0.521684 0.636512 0.753600 O\n0.021684 0.363488 0.753600 O\n0.478316 0.363488 0.246401 O\n0.492405 0.897066 0.226404 O\n0.007595 0.897066 0.773597 O\n0.978317 0.636512 0.246401 O\n0.992405 0.102934 0.226404 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Sb",
"O"
],
"chemical_system": "Li-O-Sb",
"density": 4.460117112380335,
"density_atomic": 0.10401539376348473,
"volume": 153.82338537679894,
"volume_molar": 5.789662993242555,
"formula_full": "Li6 Sb2 O8",
"formula_reduced": "Li3SbO4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 1.6879737625,
"spacegroup": 13
},
{
"id": "jvasp-11204",
"created_at": "2022-09-04T14:37:17.730492Z",
"updated_at": "2022-09-04T14:37:17.730519Z",
"structure_string": "Zn2 Sn2 O6\n1.0\n4.712815 -0.014612 3.119079\n1.668479 4.407609 3.119079\n-0.021226 -0.014612 5.651445\nZn Sn O\n2 2 6\ndirect\n0.366160 0.366161 0.366160 Zn\n0.633840 0.633841 0.633840 Zn\n0.149110 0.149110 0.149110 Sn\n0.850890 0.850891 0.850890 Sn\n0.050040 0.758562 0.446235 O\n0.758563 0.446235 0.050040 O\n0.446234 0.050041 0.758562 O\n0.949960 0.241439 0.553765 O\n0.553766 0.949960 0.241438 O\n0.241437 0.553766 0.949960 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zn",
"Sn",
"O"
],
"chemical_system": "O-Sn-Zn",
"density": 6.534952131285139,
"density_atomic": 0.08477269587962707,
"volume": 117.96251017190124,
"volume_molar": 7.103868406581211,
"formula_full": "Zn2 Sn2 O6",
"formula_reduced": "ZnSnO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.96056652,
"spacegroup": 148
},
{
"id": "jvasp-11019",
"created_at": "2022-09-04T14:37:17.735666Z",
"updated_at": "2022-09-04T14:37:17.735687Z",
"structure_string": "Mn4 Zn2 O10\n1.0\n3.465551 0.000000 0.000000\n0.000000 4.505183 0.000000\n0.000000 0.000000 11.562543\nMn Zn O\n4 2 10\ndirect\n0.500000 0.536007 0.350552 Mn\n0.000000 0.463993 0.149448 Mn\n0.000000 0.463993 0.850552 Mn\n0.500000 0.536007 0.649447 Mn\n0.000000 0.045511 0.500000 Zn\n0.500000 0.954488 0.000000 Zn\n0.000000 0.607086 0.000000 O\n0.500000 0.392914 0.500000 O\n0.000000 0.428501 0.322507 O\n0.500000 0.571498 0.177493 O\n0.000000 0.428501 0.677493 O\n0.500000 0.571498 0.822506 O\n0.500000 0.910183 0.614433 O\n0.000000 0.089816 0.885566 O\n0.000000 0.089816 0.114433 O\n0.500000 0.910183 0.385567 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 4.696359649187528,
"density_atomic": 0.08863023293726627,
"volume": 180.52530688173894,
"volume_molar": 6.794680054900179,
"formula_full": "Mn4 Zn2 O10",
"formula_reduced": "Mn2ZnO5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 2.571825297844827,
"spacegroup": 59
},
{
"id": "jvasp-58373",
"created_at": "2022-09-04T14:37:17.746531Z",
"updated_at": "2022-09-04T14:37:17.746550Z",
"structure_string": "Na1 Al1 F4\n1.0\n3.595049 0.000000 0.000000\n0.000000 3.595049 -0.000000\n0.000000 0.000000 6.132554\nNa Al F\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n0.500000 0.500000 0.205984 F\n0.500000 0.500000 0.794015 F\n",
"nsites": 6,
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"elements": [
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"Al",
"F"
],
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"density": 2.6390505295074678,
"density_atomic": 0.07570076024885895,
"volume": 79.259441784674,
"volume_molar": 7.955191916438875,
"formula_full": "Na1 Al1 F4",
"formula_reduced": "NaAlF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0215899999999999,
"spacegroup": 123
},
{
"id": "jvasp-52137",
"created_at": "2022-09-04T14:37:17.748551Z",
"updated_at": "2022-09-04T14:37:17.748579Z",
"structure_string": "Nd4 U2 Te8\n1.0\n8.197060 0.005710 -0.009890\n-2.726971 7.730167 0.009890\n-2.743120 -3.862228 6.689575\nNd U Te\n4 2 8\ndirect\n0.250000 0.622794 0.372794 Nd\n0.750000 0.877207 0.127207 Nd\n0.627207 0.377207 0.250000 Nd\n0.872794 0.122794 0.750001 Nd\n0.125000 0.750000 0.875001 U\n0.375000 0.250000 0.625000 U\n0.004346 0.851286 0.503551 Te\n0.003551 0.351286 0.504346 Te\n0.496450 0.000795 0.347735 Te\n0.153061 0.148714 0.152266 Te\n0.346940 0.499205 0.995655 Te\n0.495655 0.999205 0.846940 Te\n0.652266 0.648715 0.653061 Te\n0.847735 0.500796 0.996450 Te\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Nd",
"U",
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],
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"density": 8.122133016016473,
"density_atomic": 0.03301997640048516,
"volume": 423.9857663797209,
"volume_molar": 18.23787118125111,
"formula_full": "Nd4 U2 Te8",
"formula_reduced": "Nd2UTe4",
"formula_anonymous": "AB2C4",
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"spacegroup": 122
},
{
"id": "jvasp-10933",
"created_at": "2022-09-04T14:37:17.751117Z",
"updated_at": "2022-09-04T14:37:17.751148Z",
"structure_string": "Ca2 Co4 O8\n1.0\n5.194647 -0.000075 2.999064\n1.731485 4.897584 2.999052\n-0.000018 -0.000027 5.998160\nCa Co O\n2 4 8\ndirect\n0.875008 0.875007 0.874994 Ca\n0.124992 0.124994 0.125005 Ca\n0.500000 0.000000 0.500000 Co\n0.000001 0.499999 0.500000 Co\n0.500001 0.500000 -0.000001 Co\n0.500001 0.500000 0.499999 Co\n0.728082 0.728080 0.728080 O\n0.271920 0.271921 0.684243 O\n0.271925 0.684239 0.271919 O\n0.684238 0.271925 0.271919 O\n0.728078 0.315760 0.728078 O\n0.315762 0.728076 0.728079 O\n0.271920 0.271919 0.271918 O\n0.728081 0.728079 0.315757 O\n",
"nsites": 14,
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"elements": [
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"Co",
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],
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"density": 4.830130016703828,
"density_atomic": 0.0917420178210558,
"volume": 152.60183209952078,
"volume_molar": 6.5642122366942885,
"formula_full": "Ca2 Co4 O8",
"formula_reduced": "Ca(CoO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.322008031428571,
"spacegroup": 227
},
{
"id": "jvasp-59903",
"created_at": "2022-09-04T14:37:17.753048Z",
"updated_at": "2022-09-04T14:37:17.753069Z",
"structure_string": "Ca2 Mn4 S8\n1.0\n7.236290 -0.021433 -0.049386\n-3.544412 -6.431464 0.020542\n-3.562175 1.862870 -6.145669\nCa Mn S\n2 4 8\ndirect\n0.000019 0.000015 -0.000021 Ca\n0.500028 0.499977 0.500024 Ca\n-0.000055 0.499979 -0.000037 Mn\n0.500113 0.000021 0.000107 Mn\n0.499941 0.499955 -0.000019 Mn\n0.000099 0.500094 0.500022 Mn\n0.955185 0.698649 0.223021 S\n0.988553 0.270790 0.239794 S\n0.544664 0.276879 0.801334 S\n0.488527 0.739784 0.770773 S\n0.455219 0.723020 0.198652 S\n0.011485 0.729238 0.760203 S\n0.511495 0.260190 0.229257 S\n0.044684 0.301321 0.776889 S\n",
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"elements": [
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"Mn",
"S"
],
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"density": 3.211933197109293,
"density_atomic": 0.04866719612214964,
"volume": 287.66810327148175,
"volume_molar": 12.374127214736285,
"formula_full": "Ca2 Mn4 S8",
"formula_reduced": "Ca(MnS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.4036692718226598,
"spacegroup": 74
},
{
"id": "jvasp-21107",
"created_at": "2022-09-04T14:37:17.757133Z",
"updated_at": "2022-09-04T14:37:17.757152Z",
"structure_string": "Mn3 P6 Pd20\n1.0\n7.403708 -0.000000 4.274533\n2.467903 6.980283 4.274533\n0.000000 0.000000 8.549065\nMn P Pd\n3 6 20\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.266124 0.266123 0.733877 P\n0.266123 0.733876 0.733877 P\n0.266123 0.733876 0.266124 P\n0.733877 0.733876 0.266123 P\n0.733877 0.266123 0.266123 P\n0.733877 0.266123 0.733877 P\n-0.000000 0.657988 0.000000 Pd\n0.619512 0.619512 0.141464 Pd\n0.141464 0.619512 0.619512 Pd\n0.619512 0.141464 0.619512 Pd\n0.858536 0.380488 0.380488 Pd\n0.657989 0.000000 -0.000000 Pd\n0.000000 0.000000 0.657989 Pd\n0.657989 0.000000 0.342011 Pd\n0.657989 0.342011 -0.000000 Pd\n0.380488 0.380488 0.858536 Pd\n-0.000000 0.342011 0.000000 Pd\n-0.000000 0.657988 0.342012 Pd\n0.380488 0.380488 0.380488 Pd\n0.342011 0.657988 -0.000000 Pd\n0.000000 0.000000 0.342012 Pd\n0.342011 0.000000 -0.000000 Pd\n0.619512 0.619512 0.619512 Pd\n0.380488 0.858536 0.380488 Pd\n0.342011 0.000000 0.657989 Pd\n-0.000000 0.342011 0.657989 Pd\n",
"nsites": 29,
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"elements": [
"Mn",
"P",
"Pd"
],
"chemical_system": "Mn-P-Pd",
"density": 9.317397568804564,
"density_atomic": 0.06563826097959413,
"volume": 441.8154833354837,
"volume_molar": 9.17474148480592,
"formula_full": "Mn3 P6 Pd20",
"formula_reduced": "Mn3(P3Pd10)2",
"formula_anonymous": "A3B6C20",
"energy_above_hull": 2.818035128418549,
"spacegroup": 225
}
]
}