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{
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{
"id": "jvasp-35011",
"created_at": "2022-09-04T14:37:32.754847Z",
"updated_at": "2022-09-04T14:37:32.754871Z",
"structure_string": "Nd2 Se4\n1.0\n4.172355 -0.000000 0.000000\n-0.000000 4.172355 0.000000\n-0.000000 -0.000000 8.560918\nNd Se\n2 4\ndirect\n0.500001 0.000000 0.726033 Nd\n0.000000 0.500001 0.273967 Nd\n0.500001 0.500001 0.000000 Se\n0.000000 0.000000 0.000000 Se\n0.500001 0.000000 0.367712 Se\n0.000000 0.500001 0.632288 Se\n",
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{
"id": "jvasp-56587",
"created_at": "2022-09-04T14:37:07.272951Z",
"updated_at": "2022-09-04T14:37:07.272965Z",
"structure_string": "Nd4 Se8\n1.0\n0.000000 8.415276 -0.008081\n4.191444 0.000000 0.000000\n0.000000 -0.021908 -8.532212\nNd Se\n4 8\ndirect\n0.626301 0.275029 0.274759 Nd\n0.373700 0.724970 0.725240 Nd\n0.126300 0.224970 0.274759 Nd\n0.873700 0.775029 0.725240 Nd\n0.380714 0.189594 0.998344 Se\n0.874869 0.755495 0.368017 Se\n0.125131 0.244504 0.631982 Se\n0.625131 0.255496 0.631982 Se\n0.119286 0.689593 0.001655 Se\n0.374869 0.744503 0.368017 Se\n0.619286 0.810406 0.001655 Se\n0.880714 0.310406 0.998344 Se\n",
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"elements": [
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"formula_full": "Nd4 Se8",
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},
{
"id": "jvasp-123685",
"created_at": "2022-09-04T14:38:55.079691Z",
"updated_at": "2022-09-04T14:38:55.079726Z",
"structure_string": "Nd1 Se2\n1.0\n2.235777 -3.785582 -0.603521\n2.160524 3.742135 -0.000000\n-0.727405 0.419967 5.872878\nNd Se\n1 2\ndirect\n-0.000000 0.333310 0.166667 Nd\n0.767861 0.717275 0.434174 Se\n0.232138 -0.050586 0.899160 Se\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Nd-Se",
"density": 5.282775906778543,
"density_atomic": 0.03158599042085153,
"volume": 94.9788168750772,
"volume_molar": 19.065860147999274,
"formula_full": "Nd1 Se2",
"formula_reduced": "NdSe2",
"formula_anonymous": "AB2",
"energy_above_hull": null,
"spacegroup": 12
},
{
"id": "jvasp-31210",
"created_at": "2022-09-04T14:37:36.154256Z",
"updated_at": "2022-09-04T14:37:36.154280Z",
"structure_string": "Sr2 Nd4 Se8\n1.0\n7.822247 0.002928 -0.005071\n-2.604656 7.375861 0.005071\n-2.612936 -3.686466 6.385148\nSr Nd Se\n2 4 8\ndirect\n0.124999 0.750000 0.875000 Sr\n0.375000 0.250000 0.625000 Sr\n0.250000 0.626843 0.376844 Nd\n0.750000 0.873157 0.123157 Nd\n0.623157 0.373157 0.250000 Nd\n0.876844 0.126843 0.750000 Nd\n0.143968 0.152483 0.144726 Se\n0.356031 0.500758 0.008515 Se\n0.644726 0.652482 0.643969 Se\n0.508515 0.000758 0.856032 Se\n0.507757 0.999242 0.355274 Se\n0.991485 0.847518 0.492243 Se\n0.855274 0.499242 0.007757 Se\n0.992243 0.347518 0.491485 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"Nd",
"Se"
],
"chemical_system": "Nd-Se-Sr",
"density": 6.23702801642251,
"density_atomic": 0.037997558265348036,
"volume": 368.4447274804848,
"volume_molar": 15.848757222623712,
"formula_full": "Sr2 Nd4 Se8",
"formula_reduced": "Sr(NdSe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.0558846823809525,
"spacegroup": 122
},
{
"id": "jvasp-79800",
"created_at": "2022-09-04T14:36:52.086503Z",
"updated_at": "2022-09-04T14:36:52.086526Z",
"structure_string": "Nd1 Tl1 Se2\n1.0\n4.142734 -0.005797 6.939860\n1.909421 3.676463 6.939860\n-0.009558 -0.005797 8.082314\nNd Tl Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.499999 0.500001 Tl\n0.737603 0.737601 0.737605 Se\n0.262397 0.262396 0.262397 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Tl",
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],
"chemical_system": "Nd-Se-Tl",
"density": 6.80961663528708,
"density_atomic": 0.032382864800844485,
"volume": 123.52211654528129,
"volume_molar": 18.59668932022022,
"formula_full": "Nd1 Tl1 Se2",
"formula_reduced": "NdTlSe2",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-4759",
"created_at": "2022-09-04T14:37:01.260470Z",
"updated_at": "2022-09-04T14:37:01.260504Z",
"structure_string": "Yb2 Nd2 Se6\n1.0\n4.099072 0.000000 0.000000\n-2.049536 7.165622 0.000000\n0.000000 0.000000 9.278882\nYb Nd Se\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.751098 0.502199 0.750000 Nd\n0.248900 0.497801 0.250000 Nd\n0.892418 0.784838 0.250000 Se\n0.107580 0.215161 0.750000 Se\n0.359117 0.718237 0.574345 Se\n0.640881 0.281763 0.425654 Se\n0.359117 0.718237 0.925654 Se\n0.640881 0.281763 0.074346 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Nd",
"Se"
],
"chemical_system": "Nd-Se-Yb",
"density": 6.752751094949992,
"density_atomic": 0.036691452702536695,
"volume": 272.54303832207336,
"volume_molar": 16.412925399336,
"formula_full": "Yb2 Nd2 Se6",
"formula_reduced": "YbNdSe3",
"formula_anonymous": "ABC3",
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"spacegroup": 63
},
{
"id": "jvasp-93961",
"created_at": "2022-09-04T14:36:33.953117Z",
"updated_at": "2022-09-04T14:36:33.953143Z",
"structure_string": "Nd2 Si4\n1.0\n4.241644 -0.000000 0.000000\n-0.000000 4.241644 0.000000\n-2.120822 -2.120822 7.022103\nNd Si\n2 4\ndirect\n0.250000 0.750000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.665563 0.165563 0.331126 Si\n0.584436 0.584436 0.168874 Si\n0.834436 0.334437 0.668873 Si\n0.415563 0.415563 0.831126 Si\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Nd",
"Si"
],
"chemical_system": "Nd-Si",
"density": 5.268286149216245,
"density_atomic": 0.04749147126010172,
"volume": 126.33847385226593,
"volume_molar": 12.680467882365415,
"formula_full": "Nd2 Si4",
"formula_reduced": "NdSi2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.1543162333333328,
"spacegroup": 141
},
{
"id": "jvasp-38605",
"created_at": "2022-09-04T14:37:56.659530Z",
"updated_at": "2022-09-04T14:37:56.659550Z",
"structure_string": "Nd6 Si2\n1.0\n3.487843 -6.041122 0.000000\n3.487843 6.041122 -0.000000\n0.000000 0.000000 5.199417\nNd Si\n6 2\ndirect\n0.819927 0.180072 0.250000 Nd\n0.819927 0.639854 0.250000 Nd\n0.360145 0.180072 0.250000 Nd\n0.180072 0.819927 0.750000 Nd\n0.180072 0.360145 0.750000 Nd\n0.639854 0.819927 0.750000 Nd\n0.666666 0.333333 0.750000 Si\n0.333333 0.666666 0.250000 Si\n",
"nsites": 8,
"nelements": 2,
"elements": [
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],
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"density": 6.984627065150311,
"density_atomic": 0.03651159518108964,
"volume": 219.1084766447953,
"volume_molar": 16.49377610080162,
"formula_full": "Nd6 Si2",
"formula_reduced": "Nd3Si",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-15742",
"created_at": "2022-09-04T14:36:18.626555Z",
"updated_at": "2022-09-04T14:36:18.626584Z",
"structure_string": "Nd2 Si4\n1.0\n4.769843 0.000000 2.753870\n1.589948 4.497051 2.753870\n-0.000000 -0.000000 5.507740\nNd Si\n2 4\ndirect\n0.125000 0.125000 0.125000 Nd\n0.875000 0.875000 0.875000 Nd\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n",
"nsites": 6,
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"elements": [
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],
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"density": 5.633777024347715,
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"volume": 118.14227454024486,
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"formula_full": "Nd2 Si4",
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"spacegroup": 227
},
{
"id": "jvasp-56888",
"created_at": "2022-09-04T14:36:42.911528Z",
"updated_at": "2022-09-04T14:36:42.911548Z",
"structure_string": "Nd10 Si6\n1.0\n7.040133 -0.000000 -3.450237\n-1.690897 6.834057 -3.450237\n-0.026969 -0.034456 8.852704\nNd Si\n10 6\ndirect\n0.675930 0.175930 0.706222 Nd\n0.175930 0.030292 0.706223 Nd\n0.030293 0.530293 0.706223 Nd\n0.469707 0.324069 0.293776 Nd\n0.324069 0.824070 0.293776 Nd\n0.530292 0.675930 0.706222 Nd\n0.824069 0.969707 0.293776 Nd\n0.000000 0.000000 0.000000 Nd\n0.969706 0.469707 0.293776 Nd\n0.500000 0.500000 -0.000000 Nd\n0.116239 0.383761 -0.000000 Si\n0.616239 0.116239 -0.000000 Si\n0.383760 0.883761 -0.000000 Si\n0.883760 0.616239 -0.000001 Si\n0.250000 0.250000 0.499999 Si\n0.749999 0.750000 0.499999 Si\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Nd-Si",
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"density_atomic": 0.037713313034711586,
"volume": 424.25336605334815,
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"formula_full": "Nd10 Si6",
"formula_reduced": "Nd5Si3",
"formula_anonymous": "A3B5",
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},
{
"id": "jvasp-16222",
"created_at": "2022-09-04T14:36:00.103754Z",
"updated_at": "2022-09-04T14:36:00.103784Z",
"structure_string": "Nd4 Si4\n1.0\n3.959994 0.000000 0.000000\n-0.000000 5.933520 0.000000\n0.000000 0.000000 8.276506\nNd Si\n4 4\ndirect\n0.250000 0.386346 0.679419 Nd\n0.749999 0.613654 0.320582 Nd\n0.749999 0.886346 0.820582 Nd\n0.250000 0.113654 0.179418 Nd\n0.250000 0.876424 0.535848 Si\n0.749999 0.123576 0.464152 Si\n0.749999 0.376424 0.964153 Si\n0.250000 0.623576 0.035848 Si\n",
"nsites": 8,
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"density_atomic": 0.041137321825960096,
"volume": 194.4706083163519,
"volume_molar": 14.639117212048722,
"formula_full": "Nd4 Si4",
"formula_reduced": "NdSi",
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"spacegroup": 62
},
{
"id": "jvasp-109634",
"created_at": "2022-09-04T14:38:27.810178Z",
"updated_at": "2022-09-04T14:38:27.810209Z",
"structure_string": "Nd1 Zn2 Si2\n1.0\n3.868314 -0.031479 -4.779924\n-0.508922 3.834819 -4.779924\n0.027804 0.031479 6.149044\nNd Zn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.749999 0.250000 0.499999 Zn\n0.250000 0.750000 0.500000 Zn\n0.388600 0.388600 0.000000 Si\n0.611400 0.611400 0.000000 Si\n",
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],
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"volume": 92.29062077014251,
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"formula_full": "Nd1 Zn2 Si2",
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}
]
}