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{
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"results": [
{
"id": "jvasp-120341",
"created_at": "2022-09-04T14:38:53.778302Z",
"updated_at": "2022-09-04T14:38:53.778326Z",
"structure_string": "Mg2 Se1\n1.0\n3.667543 0.728190 0.563056\n1.061696 -5.541681 0.226224\n-1.326598 -0.393408 -3.533718\nMg Se\n2 1\ndirect\n0.696521 0.425696 0.378120 Mg\n0.360913 0.857544 0.706380 Mg\n0.028710 0.141590 0.042111 Se\n",
"nsites": 3,
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"volume": 70.28584808070703,
"volume_molar": 14.109042352599785,
"formula_full": "Mg2 Se1",
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"spacegroup": 164
},
{
"id": "jvasp-120335",
"created_at": "2022-09-04T14:38:52.905002Z",
"updated_at": "2022-09-04T14:38:52.905028Z",
"structure_string": "Mg2 Se2\n1.0\n4.321654 -0.005553 1.090705\n2.817202 -6.391607 -1.957924\n-1.480150 2.284258 -3.128889\nMg Se\n2 2\ndirect\n0.132305 0.068110 0.192047 Mg\n0.632479 0.568147 -0.307168 Mg\n0.007014 0.454273 0.323443 Se\n0.506832 0.954219 0.822653 Se\n",
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"volume": 102.39056159789415,
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"formula_full": "Mg2 Se2",
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"spacegroup": 8
},
{
"id": "jvasp-120339",
"created_at": "2022-09-04T14:38:53.734270Z",
"updated_at": "2022-09-04T14:38:53.734287Z",
"structure_string": "Mg1 Se2\n1.0\n4.164604 0.000000 0.009426\n0.000000 3.793853 0.000000\n-0.014372 0.000000 5.524954\nMg Se\n1 2\ndirect\n0.466672 0.000000 0.133322 Mg\n-0.033424 0.000000 -0.137479 Se\n-0.033248 0.000000 0.404157 Se\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Mg-Se",
"density": 3.4663436948092023,
"density_atomic": 0.034366540803775644,
"volume": 87.29420913001545,
"volume_molar": 17.52326716379434,
"formula_full": "Mg1 Se2",
"formula_reduced": "MgSe2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.7578444555555555,
"spacegroup": 47
},
{
"id": "jvasp-120332",
"created_at": "2022-09-04T14:38:51.728542Z",
"updated_at": "2022-09-04T14:38:51.728558Z",
"structure_string": "Mg1 Se1\n1.0\n4.292006 -0.000000 0.000000\n-2.146003 3.716986 -0.000000\n0.000000 -0.000000 4.533157\nMg Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333334 0.666667 0.000000 Se\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"Se"
],
"chemical_system": "Mg-Se",
"density": 2.37110202020479,
"density_atomic": 0.027655275508503687,
"volume": 72.31893239989681,
"volume_molar": 21.77573952625516,
"formula_full": "Mg1 Se1",
"formula_reduced": "MgSe",
"formula_anonymous": "AB",
"energy_above_hull": 0.18072,
"spacegroup": 187
},
{
"id": "jvasp-120340",
"created_at": "2022-09-04T14:38:53.092923Z",
"updated_at": "2022-09-04T14:38:53.092961Z",
"structure_string": "Mg1 Se2\n1.0\n4.161349 0.000000 0.000000\n0.000000 3.834815 0.000000\n0.000000 0.000000 5.581871\nMg Se\n1 2\ndirect\n0.466669 0.000000 0.000000 Mg\n-0.033334 0.000000 0.729604 Se\n-0.033334 0.000000 0.270395 Se\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mg",
"Se"
],
"chemical_system": "Mg-Se",
"density": 3.3970246877693953,
"density_atomic": 0.033679287982459005,
"volume": 89.07551731979824,
"volume_molar": 17.880843452321432,
"formula_full": "Mg1 Se2",
"formula_reduced": "MgSe2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.7471677888888888,
"spacegroup": 47
},
{
"id": "jvasp-120334",
"created_at": "2022-09-04T14:38:51.739465Z",
"updated_at": "2022-09-04T14:38:51.739485Z",
"structure_string": "Mg2 Se1\n1.0\n3.701011 0.000000 -1.017491\n0.000000 4.139360 0.000000\n-1.855532 0.000000 7.041039\nMg Se\n2 1\ndirect\n-0.297366 0.000000 -0.143218 Mg\n0.230715 0.000000 0.409890 Mg\n0.466651 0.000000 0.133328 Se\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mg",
"Se"
],
"chemical_system": "Mg-Se",
"density": 2.117240890501019,
"density_atomic": 0.029984297256011105,
"volume": 100.05236989166303,
"volume_molar": 20.08431516197269,
"formula_full": "Mg2 Se1",
"formula_reduced": "Mg2Se",
"formula_anonymous": "AB2",
"energy_above_hull": 0.1807100000000001,
"spacegroup": 47
},
{
"id": "jvasp-78422",
"created_at": "2022-09-04T14:36:31.585466Z",
"updated_at": "2022-09-04T14:36:31.585492Z",
"structure_string": "Mg1 Se1\n1.0\n-2.738975 -2.738975 0.000000\n-2.738975 0.000000 -2.738975\n0.000000 -2.738975 -2.738975\nMg Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500001 0.500001 0.500001 Se\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"Se"
],
"chemical_system": "Mg-Se",
"density": 4.172612420064132,
"density_atomic": 0.04866713666631322,
"volume": 41.09549353012122,
"volume_molar": 12.374142332002965,
"formula_full": "Mg1 Se1",
"formula_reduced": "MgSe",
"formula_anonymous": "AB",
"energy_above_hull": 0.00539,
"spacegroup": 225
},
{
"id": "jvasp-7678",
"created_at": "2022-09-04T14:37:02.858941Z",
"updated_at": "2022-09-04T14:37:02.858963Z",
"structure_string": "Mg1 Se1\n1.0\n3.354547 0.000000 1.936749\n1.118182 3.162697 1.936749\n0.000000 0.000000 3.873498\nMg Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Se\n",
"nsites": 2,
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"elements": [
"Mg",
"Se"
],
"chemical_system": "Mg-Se",
"density": 4.17260662307628,
"density_atomic": 0.04866706905332365,
"volume": 41.095550623947275,
"volume_molar": 12.374159523355816,
"formula_full": "Mg1 Se1",
"formula_reduced": "MgSe",
"formula_anonymous": "AB",
"energy_above_hull": 0.0053499999999999,
"spacegroup": 225
},
{
"id": "jvasp-118728",
"created_at": "2022-09-04T14:38:47.341289Z",
"updated_at": "2022-09-04T14:38:47.341300Z",
"structure_string": "Mg1 Se3\n1.0\n7.478525 -0.593362 -0.763593\n0.654834 -3.715895 0.074036\n3.017493 -1.475076 -3.873639\nMg Se\n1 3\ndirect\n0.689102 0.419692 0.683258 Mg\n0.081682 0.110857 -0.083279 Se\n0.039535 0.859777 0.458201 Se\n0.565587 0.117532 0.410986 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Se"
],
"chemical_system": "Mg-Se",
"density": 4.380850258196261,
"density_atomic": 0.04040369379934884,
"volume": 99.00084927543098,
"volume_molar": 14.904926242404734,
"formula_full": "Mg1 Se3",
"formula_reduced": "MgSe3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.9622491833333332,
"spacegroup": 8
},
{
"id": "jvasp-119047",
"created_at": "2022-09-04T14:38:50.893507Z",
"updated_at": "2022-09-04T14:38:50.893540Z",
"structure_string": "Mg8 Si4 Se16\n1.0\n6.288293 -0.000000 0.000000\n0.000000 7.840880 0.000000\n-0.000000 -0.000000 13.425355\nMg Si Se\n8 4 16\ndirect\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.493358 0.750000 0.231000 Mg\n0.006642 0.750000 0.730999 Mg\n0.506642 0.250000 0.769000 Mg\n0.993357 0.250000 0.269000 Mg\n0.405799 0.250000 0.088770 Si\n0.094200 0.250000 0.588770 Si\n0.594200 0.750000 0.911229 Si\n0.905799 0.750000 0.411230 Si\n0.247194 0.019465 0.168017 Se\n0.252806 0.480535 0.668016 Se\n0.247194 0.480535 0.168017 Se\n0.252806 0.019465 0.668016 Se\n0.752806 0.980535 0.831983 Se\n0.747194 0.519465 0.331983 Se\n0.255222 0.250000 0.930927 Se\n0.232143 0.750000 0.907424 Se\n0.744777 0.750000 0.069073 Se\n0.755222 0.750000 0.569073 Se\n0.767857 0.250000 0.092576 Se\n0.732143 0.250000 0.592576 Se\n0.747194 0.980535 0.331983 Se\n0.267857 0.750000 0.407424 Se\n0.244777 0.250000 0.430927 Se\n0.752806 0.519465 0.831983 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Si",
"Se"
],
"chemical_system": "Mg-Se-Si",
"density": 3.938806748531331,
"density_atomic": 0.04229944571128859,
"volume": 661.9472082710424,
"volume_molar": 14.236925942490192,
"formula_full": "Mg8 Si4 Se16",
"formula_reduced": "Mg2SiSe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.9993185952380952,
"spacegroup": 62
},
{
"id": "jvasp-112712",
"created_at": "2022-09-04T14:38:43.554887Z",
"updated_at": "2022-09-04T14:38:43.554911Z",
"structure_string": "Sm8 Mg4 Se16\n1.0\n4.075679 -0.000000 0.000000\n0.000000 13.346747 0.000000\n-0.000000 -0.000000 14.275740\nSm Mg Se\n8 4 16\ndirect\n0.250000 0.118185 0.075007 Sm\n0.750000 0.881815 0.924993 Sm\n0.750000 0.381815 0.575007 Sm\n0.250000 0.618185 0.424993 Sm\n0.250000 0.138077 0.704029 Sm\n0.750000 0.861923 0.295971 Sm\n0.750000 0.361923 0.204029 Sm\n0.250000 0.638077 0.795971 Sm\n0.750000 0.608840 0.041135 Mg\n0.250000 0.391161 0.958865 Mg\n0.250000 0.891161 0.541135 Mg\n0.750000 0.108840 0.458865 Mg\n0.250000 0.736197 0.987568 Se\n0.750000 0.263804 0.012432 Se\n0.250000 0.724092 0.249659 Se\n0.750000 0.275908 0.750341 Se\n0.750000 0.775909 0.749659 Se\n0.250000 0.224092 0.250341 Se\n0.250000 0.529083 0.617471 Se\n0.250000 0.996299 0.383463 Se\n0.750000 0.970917 0.117471 Se\n0.250000 0.029083 0.882529 Se\n0.750000 0.503701 0.883463 Se\n0.250000 0.496299 0.116537 Se\n0.250000 0.236197 0.512432 Se\n0.750000 0.003701 0.616537 Se\n0.750000 0.470917 0.382529 Se\n0.750000 0.763804 0.487568 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Mg",
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],
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"density": 5.481527700676302,
"density_atomic": 0.036056536061890875,
"volume": 776.5582348769757,
"volume_molar": 16.701939281308174,
"formula_full": "Sm8 Mg4 Se16",
"formula_reduced": "Sm2MgSe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.020997180952381,
"spacegroup": 62
},
{
"id": "jvasp-112714",
"created_at": "2022-09-04T14:38:42.524901Z",
"updated_at": "2022-09-04T14:38:42.524933Z",
"structure_string": "Tb8 Mg4 Se16\n1.0\n4.019654 -0.000000 0.000000\n0.000000 13.181713 0.000000\n-0.000000 -0.000000 14.042948\nTb Mg Se\n8 4 16\ndirect\n0.250000 0.116275 0.075268 Tb\n0.749999 0.883725 0.924732 Tb\n0.749999 0.383725 0.575268 Tb\n0.250000 0.616275 0.424732 Tb\n0.250000 0.140755 0.703068 Tb\n0.749999 0.859245 0.296932 Tb\n0.749999 0.359245 0.203068 Tb\n0.250000 0.640754 0.796932 Tb\n0.749999 0.610791 0.044801 Mg\n0.250000 0.389208 0.955200 Mg\n0.250000 0.889208 0.544801 Mg\n0.749999 0.110792 0.455199 Mg\n0.250000 0.739309 0.987132 Se\n0.749999 0.260691 0.012868 Se\n0.250000 0.722585 0.249168 Se\n0.749999 0.277415 0.750832 Se\n0.749999 0.777415 0.749168 Se\n0.250000 0.222585 0.250832 Se\n0.250000 0.529915 0.618364 Se\n0.250000 0.993018 0.382412 Se\n0.749999 0.970085 0.118364 Se\n0.250000 0.029915 0.881636 Se\n0.749999 0.506982 0.882413 Se\n0.250000 0.493018 0.117588 Se\n0.250000 0.239309 0.512868 Se\n0.749999 0.006982 0.617588 Se\n0.749999 0.470085 0.381636 Se\n0.749999 0.760691 0.487132 Se\n",
"nsites": 28,
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"elements": [
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"Mg",
"Se"
],
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"density": 5.873721259698155,
"density_atomic": 0.03763043338458218,
"volume": 744.0785949457619,
"volume_molar": 16.00337869738001,
"formula_full": "Tb8 Mg4 Se16",
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"formula_anonymous": "AB2C4",
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"spacegroup": 62
}
]
}