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{
"id": "jvasp-112644",
"created_at": "2022-09-04T14:38:43.014280Z",
"updated_at": "2022-09-04T14:38:43.014320Z",
"structure_string": "Sr4 Nb2 Co2 O12\n1.0\n5.317774 0.037920 1.533687\n2.404332 4.743303 1.533750\n0.116063 0.071799 9.585489\nSr Nb Co O\n4 2 2 12\ndirect\n0.000008 0.000007 0.000001 Sr\n0.499990 0.499991 0.500000 Sr\n0.250008 0.250008 0.250001 Sr\n0.749991 0.749993 0.749999 Sr\n0.625012 0.625011 0.125001 Nb\n0.124987 0.124988 0.625000 Nb\n0.374999 0.375000 0.875001 Co\n0.874999 0.874999 0.375001 Co\n0.508464 -0.002818 0.497183 O\n0.008485 0.497196 -0.002804 O\n0.252803 0.741515 0.752809 O\n0.752818 0.241533 0.252821 O\n-0.002820 0.508466 0.497180 O\n0.252787 0.252794 0.752843 O\n0.997182 0.997179 0.497174 O\n0.497212 0.497206 0.997157 O\n0.241535 0.752817 0.252818 O\n0.752816 0.752820 0.252827 O\n0.497196 0.008485 -0.002808 O\n0.741514 0.252804 0.752805 O\n",
"nsites": 20,
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"elements": [
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"density": 5.860550601834684,
"density_atomic": 0.08342014851480922,
"volume": 239.75023248069962,
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"formula_full": "Sr4 Nb2 Co2 O12",
"formula_reduced": "Sr2NbCoO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-106736",
"created_at": "2022-09-04T14:36:50.741737Z",
"updated_at": "2022-09-04T14:36:50.741755Z",
"structure_string": "Sr2 Nb1 Ga1 O6\n1.0\n4.880396 0.000000 2.817698\n1.626799 4.601281 2.817698\n0.000000 0.000000 5.635396\nSr Nb Ga O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750001 0.750000 0.750001 Sr\n0.000000 0.000000 0.000000 Nb\n0.500001 0.500000 0.500001 Ga\n0.748812 0.251189 0.251189 O\n0.251190 0.748811 0.748812 O\n0.251189 0.251189 0.748812 O\n0.748812 0.748811 0.251189 O\n0.251190 0.748811 0.251189 O\n0.748812 0.251189 0.748812 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Nb",
"Ga",
"O"
],
"chemical_system": "Ga-Nb-O-Sr",
"density": 5.693066238463224,
"density_atomic": 0.0790208581462157,
"volume": 126.54886614236165,
"volume_molar": 7.620950849277,
"formula_full": "Sr2 Nb1 Ga1 O6",
"formula_reduced": "Sr2NbGaO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.9124185345,
"spacegroup": 225
},
{
"id": "jvasp-110541",
"created_at": "2022-09-04T14:38:39.778296Z",
"updated_at": "2022-09-04T14:38:39.778314Z",
"structure_string": "Sr2 Nb1 In1 O6\n1.0\n5.055590 -0.000000 2.918846\n1.685197 4.766456 2.918846\n-0.000000 -0.000000 5.837692\nSr Nb In O\n2 1 1 6\ndirect\n0.750000 0.750001 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 In\n0.242136 0.757865 0.757865 O\n0.757865 0.242135 0.242136 O\n0.757865 0.757865 0.242136 O\n0.242135 0.242135 0.757865 O\n0.757865 0.242135 0.757865 O\n0.242136 0.757865 0.242135 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"In",
"O"
],
"chemical_system": "In-Nb-O-Sr",
"density": 5.653799951410493,
"density_atomic": 0.071087196634433,
"volume": 140.6723077212505,
"volume_molar": 8.471484381314053,
"formula_full": "Sr2 Nb1 In1 O6",
"formula_reduced": "Sr2NbInO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.921076299,
"spacegroup": 225
},
{
"id": "jvasp-118099",
"created_at": "2022-09-04T14:38:37.212068Z",
"updated_at": "2022-09-04T14:38:37.212088Z",
"structure_string": "Sr2 N1 Cl1\n1.0\n1.941098 1.120694 7.032493\n-1.941098 1.120694 7.032493\n-0.000000 -2.241387 7.032493\nSr N Cl\n2 1 1\ndirect\n0.769471 0.769471 0.769472 Sr\n0.230528 0.230528 0.230528 Sr\n0.499999 0.499999 0.500000 N\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"N",
"Cl"
],
"chemical_system": "Cl-N-Sr",
"density": 4.064963509607532,
"density_atomic": 0.04357777504390056,
"volume": 91.7899088691511,
"volume_molar": 13.819293788940008,
"formula_full": "Sr2 N1 Cl1",
"formula_reduced": "Sr2NCl",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.6132924843749997,
"spacegroup": 166
},
{
"id": "jvasp-1972",
"created_at": "2022-09-04T14:35:44.810044Z",
"updated_at": "2022-09-04T14:35:44.810062Z",
"structure_string": "Sr2 N1 Cl1\n1.0\n3.764677 0.011392 6.346890\n1.749431 3.333530 6.346890\n0.018780 0.011392 7.379394\nSr N Cl\n2 1 1\ndirect\n0.769376 0.769375 0.769376 Sr\n0.230624 0.230624 0.230624 Sr\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.059203682438336,
"density_atomic": 0.04351602776078776,
"volume": 91.92015461494846,
"volume_molar": 13.83890274430458,
"formula_full": "Sr2 N1 Cl1",
"formula_reduced": "Sr2NCl",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-55616",
"created_at": "2022-09-04T14:37:14.235690Z",
"updated_at": "2022-09-04T14:37:14.235718Z",
"structure_string": "Sr4 Nd2 Bi2 O12\n1.0\n0.000000 6.003517 0.002078\n6.194033 0.000000 0.000000\n0.000000 -5.963455 -8.594225\nSr Nd Bi O\n4 2 2 12\ndirect\n0.763499 0.050120 0.249451 Sr\n0.236502 0.550120 0.250550 Sr\n0.236503 0.949879 0.750550 Sr\n0.763500 0.449880 0.749451 Sr\n0.500000 0.500000 -0.000000 Nd\n0.500001 0.000000 0.500000 Nd\n0.000001 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.655058 0.044602 0.762466 O\n0.344944 0.544602 0.737534 O\n0.126815 0.786817 0.440060 O\n0.873186 0.286818 0.059940 O\n0.873187 0.213182 0.559940 O\n0.765661 0.692213 0.554193 O\n0.234341 0.307787 0.445807 O\n0.765660 0.807786 0.054193 O\n0.655058 0.455398 0.262466 O\n0.234342 0.192213 0.945807 O\n0.126816 0.713182 0.940060 O\n0.344943 0.955398 0.237534 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Nd",
"Bi",
"O"
],
"chemical_system": "Bi-Nd-O-Sr",
"density": 6.490844787847291,
"density_atomic": 0.06259625291089976,
"volume": 319.5079428870644,
"volume_molar": 9.620609030019713,
"formula_full": "Sr4 Nd2 Bi2 O12",
"formula_reduced": "Sr2NdBiO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.642473942,
"spacegroup": 14
},
{
"id": "jvasp-106307",
"created_at": "2022-09-04T14:36:46.867511Z",
"updated_at": "2022-09-04T14:36:46.867529Z",
"structure_string": "Sr2 Nd1 Nb1 O6\n1.0\n5.265230 0.000000 3.039881\n1.755077 4.964106 3.039881\n0.000000 0.000000 6.079764\nSr Nd Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750001 0.749999 Sr\n0.500000 0.500000 0.499999 Nd\n0.000000 0.000000 0.000000 Nb\n0.766677 0.233323 0.233322 O\n0.233323 0.766678 0.766676 O\n0.233323 0.766678 0.233322 O\n0.766677 0.233323 0.766676 O\n0.233323 0.233323 0.766677 O\n0.766678 0.766678 0.233322 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Nd",
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"O"
],
"chemical_system": "Nb-Nd-O-Sr",
"density": 5.312470390801657,
"density_atomic": 0.06292958748252789,
"volume": 158.9077634233095,
"volume_molar": 9.569649191919492,
"formula_full": "Sr2 Nd1 Nb1 O6",
"formula_reduced": "Sr2NdNbO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.141334452,
"spacegroup": 225
},
{
"id": "jvasp-112348",
"created_at": "2022-09-04T14:38:26.435606Z",
"updated_at": "2022-09-04T14:38:26.435629Z",
"structure_string": "Sr2 Nd1 Sm1 Mn4 O12\n1.0\n5.431010 0.003980 0.046999\n0.050797 5.430774 0.046999\n0.006683 0.006626 7.716175\nSr Nd Sm Mn O\n2 1 1 4 12\ndirect\n0.749736 0.749737 0.999739 Sr\n0.249791 0.249792 0.499846 Sr\n0.753474 0.753474 0.504655 Nd\n0.256769 0.256768 0.005670 Sm\n0.250586 0.750748 0.751274 Mn\n0.750382 0.250044 0.249610 Mn\n0.250044 0.750381 0.249610 Mn\n0.750748 0.250586 0.751274 Mn\n0.473859 0.473859 0.724456 O\n0.974559 0.974558 0.222965 O\n0.034387 0.464147 0.240001 O\n0.534230 0.965771 0.742726 O\n0.209040 0.776159 0.499674 O\n0.965771 0.534230 0.742726 O\n0.776159 0.209040 0.499674 O\n0.276501 0.703459 0.999588 O\n0.039815 0.039816 0.790601 O\n0.464147 0.034387 0.240001 O\n0.703458 0.276501 0.999588 O\n0.536543 0.536543 0.286329 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Nd",
"Sm",
"Mn",
"O"
],
"chemical_system": "Mn-Nd-O-Sm-Sr",
"density": 6.432492531686071,
"density_atomic": 0.08788100631170638,
"volume": 227.58046180151507,
"volume_molar": 6.852607875972634,
"formula_full": "Sr2 Nd1 Sm1 Mn4 O12",
"formula_reduced": "Sr2NdSmMn4O12",
"formula_anonymous": "ABC2D4E12",
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"spacegroup": 8
},
{
"id": "jvasp-116050",
"created_at": "2022-09-04T14:38:40.941441Z",
"updated_at": "2022-09-04T14:38:40.941463Z",
"structure_string": "Sr2 N1 F1\n1.0\n1.885029 1.088322 6.133539\n-1.885029 1.088322 6.133539\n-0.000000 -2.176644 6.133539\nSr N F\n2 1 1\ndirect\n0.758673 0.758673 0.758673 Sr\n0.241327 0.241327 0.241327 Sr\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 F\n",
"nsites": 4,
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"elements": [
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"F"
],
"chemical_system": "F-N-Sr",
"density": 4.580217161352629,
"density_atomic": 0.052981245739208635,
"volume": 75.49841352710607,
"volume_molar": 11.36655183542302,
"formula_full": "Sr2 N1 F1",
"formula_reduced": "Sr2NF",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.4381490381249999,
"spacegroup": 166
},
{
"id": "jvasp-96464",
"created_at": "2022-09-04T14:35:47.786817Z",
"updated_at": "2022-09-04T14:35:47.786848Z",
"structure_string": "Sr2 Ni1 Mo1 O6\n1.0\n4.821677 0.000000 2.783796\n1.607225 4.545920 2.783796\n-0.000000 -0.000000 5.567593\nSr Ni Mo O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Sr\n0.249999 0.250001 0.250000 Sr\n0.500001 0.500000 0.500001 Ni\n0.000000 0.000000 0.000000 Mo\n0.244806 0.755195 0.755194 O\n0.244806 0.755195 0.244806 O\n0.755194 0.244804 0.755196 O\n0.244807 0.244804 0.755194 O\n0.755194 0.244804 0.244807 O\n0.755195 0.755195 0.244807 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Mo-Ni-O-Sr",
"density": 5.794801427192377,
"density_atomic": 0.08194314291095796,
"volume": 122.03583661498462,
"volume_molar": 7.349169858597993,
"formula_full": "Sr2 Ni1 Mo1 O6",
"formula_reduced": "Sr2NiMoO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.197907192,
"spacegroup": 225
},
{
"id": "jvasp-11720",
"created_at": "2022-09-04T14:38:10.353372Z",
"updated_at": "2022-09-04T14:38:10.353399Z",
"structure_string": "Sr2 Ni1 Mo1 O6\n1.0\n4.805988 -0.000000 -2.773170\n-1.600185 4.531768 -2.773170\n0.024061 0.034013 5.592746\nSr Ni Mo O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.249999 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Mo\n0.793842 0.720465 0.000000 O\n0.279534 0.793842 -0.000000 O\n0.720465 0.206158 0.000000 O\n0.206158 0.279535 0.000000 O\n0.242610 0.242610 0.485220 O\n0.757389 0.757390 0.514780 O\n",
"nsites": 10,
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],
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"density": 5.762752046462332,
"density_atomic": 0.081489938945582,
"volume": 122.71453543090612,
"volume_molar": 7.39004205662924,
"formula_full": "Sr2 Ni1 Mo1 O6",
"formula_reduced": "Sr2NiMoO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.193120192,
"spacegroup": 87
},
{
"id": "jvasp-34817",
"created_at": "2022-09-04T14:37:12.089956Z",
"updated_at": "2022-09-04T14:37:12.089977Z",
"structure_string": "Sr2 Ni1 N6 O12\n1.0\n6.105254 -0.000000 3.524870\n2.035084 5.756088 3.524870\n0.000000 0.000000 7.049740\nSr Ni N O\n2 1 6 12\ndirect\n0.250000 0.250001 0.250000 Sr\n0.749999 0.750001 0.750000 Sr\n0.000000 0.000000 0.000000 Ni\n0.202425 0.202425 0.797575 N\n0.202426 0.797575 0.797574 N\n0.797574 0.202425 0.202427 N\n0.797574 0.202425 0.797575 N\n0.202426 0.797575 0.202426 N\n0.797573 0.797575 0.202426 N\n0.607997 -0.000000 0.999999 O\n-0.000000 -0.000000 0.607998 O\n0.607997 -0.000000 0.392003 O\n0.392002 0.000000 0.000001 O\n0.392004 0.607997 0.000000 O\n0.999998 0.392003 0.607997 O\n-0.000000 0.607997 0.392004 O\n0.999998 0.392003 0.000001 O\n0.392002 -0.000000 0.607997 O\n0.607996 0.392003 0.000000 O\n-0.000000 -0.000000 0.392003 O\n-0.000000 0.607997 0.000000 O\n",
"nsites": 21,
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"elements": [
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"N",
"O"
],
"chemical_system": "N-Ni-O-Sr",
"density": 3.418112861202708,
"density_atomic": 0.08476470069551521,
"volume": 247.74463695016718,
"volume_molar": 7.10453845832859,
"formula_full": "Sr2 Ni1 N6 O12",
"formula_reduced": "Sr2Ni(NO2)6",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 3.637732215238095,
"spacegroup": 225
}
]
}