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{
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{
"id": "jvasp-87844",
"created_at": "2022-09-04T14:36:15.598439Z",
"updated_at": "2022-09-04T14:36:15.598466Z",
"structure_string": "Cd8 P16\n1.0\n5.345925 -0.000000 0.000000\n-0.000000 5.345925 -0.000000\n-0.000000 -0.000000 20.012140\nCd P\n8 16\ndirect\n0.151810 0.625207 0.047653 Cd\n0.125208 0.348189 0.797653 Cd\n0.651810 0.874791 0.702347 Cd\n0.348189 0.125208 0.202347 Cd\n0.848189 0.374792 0.547653 Cd\n0.625207 0.151810 0.952347 Cd\n0.374792 0.848189 0.452347 Cd\n0.874791 0.651810 0.297653 Cd\n0.714755 0.192317 0.434823 P\n0.285244 0.807682 0.934823 P\n0.192317 0.714755 0.565177 P\n0.692316 0.785244 0.184823 P\n0.021707 0.020771 0.374149 P\n0.214756 0.307683 0.315177 P\n0.807682 0.285244 0.065177 P\n0.979228 0.978292 0.125851 P\n0.521707 0.479228 0.375851 P\n0.478292 0.520771 0.875851 P\n0.479228 0.521707 0.624149 P\n0.520771 0.478292 0.124149 P\n0.020771 0.021707 0.625851 P\n0.978292 0.979228 0.874149 P\n0.785244 0.692316 0.815177 P\n0.307683 0.214756 0.684823 P\n",
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{
"id": "jvasp-86338",
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"updated_at": "2022-09-04T14:36:15.581337Z",
"structure_string": "Dy4 Si4\n1.0\n3.840262 0.000000 0.000000\n-0.000000 5.697048 0.000000\n0.000000 0.000000 7.920895\nDy Si\n4 4\ndirect\n0.250000 0.385415 0.679169 Dy\n0.750000 0.614585 0.320832 Dy\n0.750000 0.885415 0.820832 Dy\n0.250000 0.114585 0.179169 Dy\n0.250000 0.868876 0.538744 Si\n0.750000 0.131124 0.461257 Si\n0.750000 0.368876 0.961257 Si\n0.250000 0.631124 0.038744 Si\n",
"nsites": 8,
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"elements": [
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],
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"density": 7.304894614297284,
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"volume": 173.2945839673491,
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"formula_full": "Dy4 Si4",
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"spacegroup": 62
},
{
"id": "jvasp-91626",
"created_at": "2022-09-04T14:36:15.674152Z",
"updated_at": "2022-09-04T14:36:15.674174Z",
"structure_string": "K4 Ga4\n1.0\n0.000000 4.507629 -0.000000\n0.000000 0.000000 6.388405\n9.882662 0.000000 0.000000\nK Ga\n4 4\ndirect\n0.250000 0.429102 0.674662 K\n0.250000 0.070898 0.174663 K\n0.750000 0.570898 0.325337 K\n0.750000 0.929103 0.825337 K\n0.250000 0.569848 0.021248 Ga\n0.250000 0.930153 0.521248 Ga\n0.750000 0.430152 0.978751 Ga\n0.750000 0.069848 0.478751 Ga\n",
"nsites": 8,
"nelements": 2,
"elements": [
"K",
"Ga"
],
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"density": 2.5398522377332498,
"density_atomic": 0.02811094462300369,
"volume": 284.58666570220686,
"volume_molar": 21.422761990971924,
"formula_full": "K4 Ga4",
"formula_reduced": "KGa",
"formula_anonymous": "AB",
"energy_above_hull": 0.214115,
"spacegroup": 62
},
{
"id": "jvasp-105757",
"created_at": "2022-09-04T14:36:15.402799Z",
"updated_at": "2022-09-04T14:36:15.402830Z",
"structure_string": "Ga1 Pd3\n1.0\n3.813673 -0.000000 2.201825\n1.271224 3.595565 2.201825\n-0.000000 -0.000000 4.403650\nGa Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.249999 0.250000 0.250001 Pd\n0.749998 0.750001 0.750002 Pd\n0.499999 0.500001 0.500001 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ga",
"Pd"
],
"chemical_system": "Ga-Pd",
"density": 10.69686040846461,
"density_atomic": 0.06624248267107455,
"volume": 60.384210233512896,
"volume_molar": 9.091055342691178,
"formula_full": "Ga1 Pd3",
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"formula_anonymous": "AB3",
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"spacegroup": 225
},
{
"id": "jvasp-14968",
"created_at": "2022-09-04T14:36:15.411771Z",
"updated_at": "2022-09-04T14:36:15.411799Z",
"structure_string": "Ti2 Si4\n1.0\n4.676382 -0.000653 -1.185266\n-2.768735 3.768641 -1.185266\n-0.003973 -0.007847 4.931802\nTi Si\n2 4\ndirect\n0.875000 0.125000 0.249999 Ti\n0.125001 0.874999 0.749999 Ti\n0.538974 0.461027 0.249999 Si\n0.211027 0.788973 0.249999 Si\n0.788974 0.211027 0.749999 Si\n0.461027 0.538973 0.749999 Si\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ti",
"Si"
],
"chemical_system": "Si-Ti",
"density": 3.979698899233428,
"density_atomic": 0.0691083266553077,
"volume": 86.82021820505453,
"volume_molar": 8.714059580745882,
"formula_full": "Ti2 Si4",
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"spacegroup": 70
},
{
"id": "jvasp-14865",
"created_at": "2022-09-04T14:36:15.781090Z",
"updated_at": "2022-09-04T14:36:15.781108Z",
"structure_string": "Er1 Tl1\n1.0\n3.743995 0.000000 -0.000000\n0.000000 3.743995 0.000000\n0.000000 0.000000 3.743995\nEr Tl\n1 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.499999 0.499999 0.499999 Tl\n",
"nsites": 2,
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"elements": [
"Er",
"Tl"
],
"chemical_system": "Er-Tl",
"density": 11.758947635317233,
"density_atomic": 0.03810870714868644,
"volume": 52.4814445212408,
"volume_molar": 15.802532309752149,
"formula_full": "Er1 Tl1",
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"spacegroup": 221
},
{
"id": "jvasp-87964",
"created_at": "2022-09-04T14:36:15.608794Z",
"updated_at": "2022-09-04T14:36:15.608815Z",
"structure_string": "Cu4 N12\n1.0\n5.332220 0.000000 2.437523\n2.666114 5.998961 1.218753\n0.172036 0.000010 6.674688\nCu N\n4 12\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.500000 -0.000000 -0.000000 Cu\n0.811012 0.451127 0.548896 N\n0.359908 0.951103 0.451126 N\n0.762138 0.548896 0.048873 N\n0.811036 0.048873 0.951103 N\n0.000000 0.000000 0.000000 N\n-0.000000 0.500000 -0.000000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.188965 0.951127 0.048896 N\n0.237862 0.451104 0.951127 N\n0.640092 0.048896 0.548873 N\n0.188988 0.548873 0.451103 N\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Cu",
"N"
],
"chemical_system": "Cu-N",
"density": 3.323271762640072,
"density_atomic": 0.0758319587264016,
"volume": 210.99283558963975,
"volume_molar": 7.941428470452176,
"formula_full": "Cu4 N12",
"formula_reduced": "CuN3",
"formula_anonymous": "AB3",
"energy_above_hull": 3.89457505,
"spacegroup": 141
},
{
"id": "jvasp-49795",
"created_at": "2022-09-04T14:36:15.743461Z",
"updated_at": "2022-09-04T14:36:15.743487Z",
"structure_string": "Al4 O6\n1.0\n2.766472 4.887231 0.000000\n-2.766472 4.887231 0.000000\n0.000000 0.000000 4.968435\nAl O\n4 6\ndirect\n0.004455 0.330399 0.931403 Al\n0.669601 0.995545 0.931403 Al\n0.330399 0.004455 0.431403 Al\n0.995545 0.669601 0.431403 Al\n0.224666 0.775334 0.491003 O\n0.100316 0.339407 0.586967 O\n0.660593 0.899684 0.586967 O\n0.339407 0.100316 0.086966 O\n0.899684 0.660593 0.086966 O\n0.775334 0.224666 0.991004 O\n",
"nsites": 10,
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"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.5204356048364005,
"density_atomic": 0.07443226689046359,
"volume": 134.35033511361752,
"volume_molar": 8.090766292073754,
"formula_full": "Al4 O6",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.6173572200000002,
"spacegroup": 36
},
{
"id": "jvasp-93954",
"created_at": "2022-09-04T14:36:16.890564Z",
"updated_at": "2022-09-04T14:36:16.890584Z",
"structure_string": "Mn2 O4\n1.0\n2.870580 0.000000 0.000000\n-2.870580 4.525288 0.000000\n0.000000 0.000000 4.335661\nMn O\n2 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.328952 0.828952 0.221174 O\n0.328951 0.328951 0.278826 O\n0.671049 0.671049 0.721174 O\n0.671049 0.171049 0.778826 O\n",
"nsites": 6,
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"elements": [
"Mn",
"O"
],
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"density": 5.126391522363157,
"density_atomic": 0.1065319934805902,
"volume": 56.321108842229464,
"volume_molar": 5.65289408678644,
"formula_full": "Mn2 O4",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.0774314137931045,
"spacegroup": 58
},
{
"id": "jvasp-90588",
"created_at": "2022-09-04T14:36:15.431673Z",
"updated_at": "2022-09-04T14:36:15.431683Z",
"structure_string": "Li2 Mg6\n1.0\n3.176769 0.000000 0.000000\n0.000000 10.094929 0.000000\n0.000000 0.000000 5.450815\nLi Mg\n2 6\ndirect\n0.500000 0.000000 0.833702 Li\n0.000000 0.500000 0.333702 Li\n0.000000 0.000000 0.339900 Mg\n0.000000 0.753057 0.996533 Mg\n0.500000 0.746943 0.496532 Mg\n0.500000 0.500000 0.839901 Mg\n0.500000 0.253057 0.496532 Mg\n0.000000 0.246943 0.996533 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
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"density": 1.5171771680531503,
"density_atomic": 0.04576565050606932,
"volume": 174.80358984385157,
"volume_molar": 13.158647792412259,
"formula_full": "Li2 Mg6",
"formula_reduced": "LiMg3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.1861367857142857,
"spacegroup": 44
},
{
"id": "jvasp-98116",
"created_at": "2022-09-04T14:36:15.338075Z",
"updated_at": "2022-09-04T14:36:15.338094Z",
"structure_string": "Mn40 Si16\n1.0\n8.474242 -0.000000 0.000000\n-0.000000 8.686537 -0.000000\n-0.000000 0.000000 8.686537\nMn Si\n40 16\ndirect\n0.000000 0.866691 0.866691 Mn\n0.848744 0.220925 0.175200 Mn\n0.534847 0.868149 0.042612 Mn\n0.284847 0.542612 0.631851 Mn\n0.329234 0.422076 0.184200 Mn\n0.929449 0.005862 0.399218 Mn\n0.250000 0.633309 0.366691 Mn\n0.679449 0.899218 0.494138 Mn\n0.820551 0.505862 0.100782 Mn\n0.570551 0.600782 0.994138 Mn\n0.420766 0.922076 0.315800 Mn\n0.401256 0.279075 0.675200 Mn\n0.098744 0.324801 0.720926 Mn\n0.429449 0.994138 0.600782 Mn\n0.465153 0.042612 0.868149 Mn\n0.750000 0.366691 0.633309 Mn\n0.348744 0.779075 0.824801 Mn\n0.965153 0.957389 0.131851 Mn\n0.670766 0.184200 0.422076 Mn\n0.651256 0.824801 0.779075 Mn\n0.750000 0.045276 0.954724 Mn\n0.598744 0.675200 0.279075 Mn\n0.000000 0.545276 0.545276 Mn\n0.179449 0.100782 0.505862 Mn\n0.784847 0.457388 0.368149 Mn\n0.250000 0.954724 0.045276 Mn\n0.170766 0.815800 0.577925 Mn\n0.034847 0.131851 0.957389 Mn\n0.151256 0.175200 0.220925 Mn\n0.079234 0.684200 0.077924 Mn\n0.715153 0.631851 0.542612 Mn\n0.901256 0.720926 0.324801 Mn\n0.579234 0.315800 0.922076 Mn\n0.215153 0.368149 0.457388 Mn\n0.070551 0.399218 0.005862 Mn\n0.320551 0.494138 0.899218 Mn\n0.829234 0.577925 0.815800 Mn\n0.920766 0.077924 0.684200 Mn\n0.500000 0.133309 0.133309 Mn\n0.500000 0.454724 0.454724 Mn\n0.298366 0.236105 0.965686 Si\n0.401768 0.195946 0.379892 Si\n0.451634 0.736105 0.534315 Si\n0.701634 0.965686 0.236105 Si\n0.798366 0.763895 0.034315 Si\n0.548366 0.534315 0.736105 Si\n0.098232 0.620108 0.804055 Si\n0.848232 0.304055 0.879893 Si\n0.201634 0.034315 0.763895 Si\n0.048366 0.465685 0.263895 Si\n0.151768 0.879893 0.304055 Si\n0.901768 0.804055 0.620108 Si\n0.348232 0.695946 0.120108 Si\n0.598232 0.379892 0.195946 Si\n0.651768 0.120108 0.695946 Si\n0.951634 0.263895 0.465685 Si\n",
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"elements": [
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"density": 6.8737027614284,
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"volume": 639.4317692276376,
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"formula_full": "Mn40 Si16",
"formula_reduced": "Mn5Si2",
"formula_anonymous": "A2B5",
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"spacegroup": 92
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{
"id": "jvasp-14798",
"created_at": "2022-09-04T14:36:15.370871Z",
"updated_at": "2022-09-04T14:36:15.370892Z",
"structure_string": "Mn1 B2\n1.0\n1.491144 -2.582736 0.000000\n1.491144 2.582736 0.000000\n0.000000 0.000000 2.958697\nMn B\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.333331 0.666666 0.500001 B\n0.666666 0.333331 0.500001 B\n",
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"elements": [
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"volume": 22.78925292796358,
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"formula_full": "Mn1 B2",
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"spacegroup": 191
}
]
}