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{
"id": "jvasp-24333",
"created_at": "2022-09-04T14:37:59.962295Z",
"updated_at": "2022-09-04T14:37:59.962305Z",
"structure_string": "Nd8 S6 N2 Cl6\n1.0\n4.659803 -8.071016 -0.000000\n4.659803 8.071016 0.000000\n0.000000 -0.000000 6.863360\nNd S N Cl\n8 6 2 6\ndirect\n0.333333 0.666667 0.287961 Nd\n0.402403 0.201202 0.251646 Nd\n0.201202 0.798798 0.751646 Nd\n0.597596 0.798798 0.751646 Nd\n0.798798 0.597596 0.251646 Nd\n0.666667 0.333333 0.787961 Nd\n0.798798 0.201202 0.251646 Nd\n0.201202 0.402403 0.751646 Nd\n0.937089 0.468544 0.531774 S\n0.531455 0.468544 0.531774 S\n0.468544 0.937089 0.031774 S\n0.531455 0.062911 0.531774 S\n0.468544 0.531455 0.031774 S\n0.062911 0.531455 0.031774 S\n0.333333 0.666667 0.631443 N\n0.666667 0.333333 0.131443 N\n0.869889 0.130111 0.860915 Cl\n0.869888 0.739778 0.860915 Cl\n0.130111 0.260221 0.360915 Cl\n0.739778 0.869888 0.360915 Cl\n0.130111 0.869889 0.360915 Cl\n0.260221 0.130111 0.860915 Cl\n",
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"formula_full": "Nd8 S6 N2 Cl6",
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"formula_anonymous": "AB3C3D4",
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{
"id": "jvasp-35407",
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"structure_string": "Nd2 Re2 Si2 C1\n1.0\n0.000000 -4.077708 -0.000000\n4.426449 -2.038854 -3.436929\n4.410579 -2.038854 3.750722\nNd Re Si C\n2 2 2 1\ndirect\n0.428203 0.840653 0.302940 Nd\n0.571796 0.159348 0.697060 Nd\n0.796179 0.319261 0.088380 Re\n0.203819 0.680739 0.911620 Re\n0.850510 0.601146 0.697832 Si\n0.149488 0.398855 0.302167 Si\n0.000000 0.000000 0.000000 C\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "C-Nd-Re-Si",
"density": 9.347828053990312,
"density_atomic": 0.05404862520874242,
"volume": 129.51300746254213,
"volume_molar": 11.14207944557656,
"formula_full": "Nd2 Re2 Si2 C1",
"formula_reduced": "Nd2Re2Si2C",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 4.719836600000001,
"spacegroup": 12
},
{
"id": "jvasp-106661",
"created_at": "2022-09-04T14:38:45.807236Z",
"updated_at": "2022-09-04T14:38:45.807262Z",
"structure_string": "Nd2 P2 Os4 C2\n1.0\n5.894141 -0.005473 0.000000\n-4.569614 3.722842 0.000000\n-0.000000 -0.000000 7.156184\nNd P Os C\n2 2 4 2\ndirect\n0.545653 0.454348 0.250000 Nd\n0.454348 0.545652 0.750000 Nd\n0.270206 0.729794 0.250000 P\n0.729794 0.270206 0.750000 P\n0.832787 0.167214 0.053125 Os\n0.167214 0.832786 0.946875 Os\n0.167214 0.832786 0.553124 Os\n0.832787 0.167214 0.446875 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-Nd-Os-P",
"density": 12.020050047548892,
"density_atomic": 0.06375564523643627,
"volume": 156.8488557039183,
"volume_molar": 9.445658870939251,
"formula_full": "Nd2 P2 Os4 C2",
"formula_reduced": "NdPOs2C",
"formula_anonymous": "ABCD2",
"energy_above_hull": 4.7127114,
"spacegroup": 63
},
{
"id": "jvasp-119617",
"created_at": "2022-09-04T14:38:36.284366Z",
"updated_at": "2022-09-04T14:38:36.284403Z",
"structure_string": "Nd1 P3 H6 O12\n1.0\n6.578574 0.000000 0.000000\n-3.289288 5.697212 0.000000\n-0.000000 -0.000000 6.162451\nNd P H O\n1 3 6 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.283014 0.382139 0.500000 P\n0.617860 0.900874 0.500000 P\n0.099125 0.716986 0.500000 P\n0.966826 0.458887 0.125537 H\n0.541112 0.507940 0.125537 H\n0.492060 0.033173 0.125537 H\n0.966826 0.458887 0.874463 H\n0.541112 0.507940 0.874463 H\n0.492060 0.033173 0.874463 H\n0.981695 0.375564 -0.000000 O\n-0.005855 0.732130 0.710342 O\n0.737984 0.005855 0.710342 O\n0.267869 0.262015 0.710342 O\n-0.005855 0.732130 0.289658 O\n0.093702 0.469209 0.500000 O\n0.267869 0.262015 0.289658 O\n0.375506 0.906297 0.500000 O\n0.530791 0.624493 0.500000 O\n0.624435 0.606132 -0.000000 O\n0.737984 0.005855 0.289658 O\n0.393868 0.018304 -0.000000 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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],
"chemical_system": "H-Nd-O-P",
"density": 3.1289172579713878,
"density_atomic": 0.09525220919845456,
"volume": 230.96577166167125,
"volume_molar": 6.3223108531300145,
"formula_full": "Nd1 P3 H6 O12",
"formula_reduced": "NdP3(HO2)6",
"formula_anonymous": "AB3C6D12",
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"spacegroup": 174
},
{
"id": "jvasp-119085",
"created_at": "2022-09-04T14:38:34.099409Z",
"updated_at": "2022-09-04T14:38:34.099431Z",
"structure_string": "Nd4 Ni2 Pt2 O12\n1.0\n5.818628 0.000000 0.000000\n-0.000000 4.444860 3.108816\n-0.000000 -0.002283 9.513471\nNd Ni Pt O\n4 2 2 12\ndirect\n0.427926 0.230006 0.749450 Nd\n0.572074 0.769995 0.250551 Nd\n0.927926 0.769995 0.750550 Nd\n0.072074 0.230006 0.249450 Nd\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.802052 0.257841 0.051384 O\n0.197948 0.742160 0.948616 O\n0.801083 0.861949 0.448441 O\n0.198917 0.138052 0.551559 O\n0.301083 0.138051 0.051559 O\n0.969003 0.644385 0.252434 O\n0.469003 0.355615 0.247566 O\n0.530998 0.644386 0.752434 O\n0.697949 0.257841 0.551384 O\n0.030997 0.355615 0.747566 O\n0.698917 0.861949 0.948441 O\n0.302052 0.742160 0.448616 O\n",
"nsites": 20,
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"elements": [
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"Ni",
"Pt",
"O"
],
"chemical_system": "Nd-Ni-O-Pt",
"density": 8.613599187720649,
"density_atomic": 0.08127171618835112,
"volume": 246.08807267769558,
"volume_molar": 7.409885065110963,
"formula_full": "Nd4 Ni2 Pt2 O12",
"formula_reduced": "Nd2NiPtO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.33767778,
"spacegroup": 14
},
{
"id": "jvasp-15672",
"created_at": "2022-09-04T14:36:55.464605Z",
"updated_at": "2022-09-04T14:36:55.464632Z",
"structure_string": "Nd1 Ni2 B2 C1\n1.0\n3.516167 -0.000000 -1.205108\n-0.413031 3.491824 -1.205108\n-0.035042 -0.039432 5.629905\nNd Ni B C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250001 0.749999 0.499999 Ni\n0.750001 0.250000 0.499999 Ni\n0.350594 0.350593 0.701185 B\n0.649408 0.649406 0.298813 B\n0.500001 0.499999 -0.000000 C\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Nd",
"Ni",
"B",
"C"
],
"chemical_system": "B-C-Nd-Ni",
"density": 7.127507495771125,
"density_atomic": 0.08722340045482813,
"volume": 68.78887968954298,
"volume_molar": 6.904271936885548,
"formula_full": "Nd1 Ni2 B2 C1",
"formula_reduced": "NdNi2B2C",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 3.3733169111111105,
"spacegroup": 139
},
{
"id": "jvasp-55459",
"created_at": "2022-09-04T14:38:16.268982Z",
"updated_at": "2022-09-04T14:38:16.269006Z",
"structure_string": "Nd8 Mn2 Se12 O2\n1.0\n4.791573 -8.299247 0.000000\n4.791573 8.299247 -0.000000\n-0.000000 -0.000000 6.893511\nNd Mn Se O\n8 2 12 2\ndirect\n0.333333 0.666667 0.294615 Nd\n0.666667 0.333333 0.794614 Nd\n0.801797 0.198203 0.342424 Nd\n0.603595 0.801797 0.842424 Nd\n0.198203 0.396405 0.842424 Nd\n0.801797 0.603595 0.342424 Nd\n0.396405 0.198203 0.342424 Nd\n0.198203 0.801797 0.842424 Nd\n0.000000 0.000000 0.494655 Mn\n0.000000 0.000000 -0.005345 Mn\n0.115669 0.884330 0.236395 Se\n0.231340 0.115670 0.736395 Se\n0.884330 0.768659 0.736395 Se\n0.115670 0.231340 0.236395 Se\n0.768659 0.884330 0.236395 Se\n0.884330 0.115669 0.736395 Se\n0.529102 0.058205 0.052097 Se\n0.058205 0.529102 0.552097 Se\n0.470898 0.529102 0.552097 Se\n0.941795 0.470898 0.052097 Se\n0.470898 0.941795 0.552097 Se\n0.529102 0.470898 0.052097 Se\n0.333333 0.666667 0.959822 O\n0.666667 0.333333 0.459822 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"Se",
"O"
],
"chemical_system": "Mn-Nd-O-Se",
"density": 6.79446344105834,
"density_atomic": 0.04377478018308827,
"volume": 548.2608913081884,
"volume_molar": 13.757101086087383,
"formula_full": "Nd8 Mn2 Se12 O2",
"formula_reduced": "Nd4MnSe6O",
"formula_anonymous": "ABC4D6",
"energy_above_hull": 2.0366797451149425,
"spacegroup": 186
},
{
"id": "jvasp-17456",
"created_at": "2022-09-04T14:38:14.158137Z",
"updated_at": "2022-09-04T14:38:14.158146Z",
"structure_string": "Nd2 Mn2 Sb2 O2\n1.0\n4.150088 -0.000000 0.000000\n-0.000000 4.150088 0.000000\n-0.000000 0.000000 9.296109\nNd Mn Sb O\n2 2 2 2\ndirect\n0.500000 0.000000 0.877553 Nd\n0.000000 0.500000 0.122447 Nd\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.323767 Sb\n0.000000 0.500000 0.676233 Sb\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Mn-Nd-O-Sb",
"density": 6.9890014482865634,
"density_atomic": 0.04996595220007028,
"volume": 160.10902720250266,
"volume_molar": 12.052488734501749,
"formula_full": "Nd2 Mn2 Sb2 O2",
"formula_reduced": "NdMnSbO",
"formula_anonymous": "ABCD",
"energy_above_hull": 2.0655270853448275,
"spacegroup": 129
},
{
"id": "jvasp-8629",
"created_at": "2022-09-04T14:36:41.339765Z",
"updated_at": "2022-09-04T14:36:41.339792Z",
"structure_string": "Nd2 Mn2 P2 O2\n1.0\n3.941763 -0.000000 0.000000\n0.000000 3.941763 0.000000\n0.000000 -0.000000 8.352955\nNd Mn P O\n2 2 2 2\ndirect\n0.500000 0.000000 0.852934 Nd\n0.000000 0.500000 0.147066 Nd\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.364056 P\n0.000000 0.500000 0.635943 P\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.298881419040179,
"density_atomic": 0.06164087969671222,
"volume": 129.78400112655598,
"volume_molar": 9.769719039751482,
"formula_full": "Nd2 Mn2 P2 O2",
"formula_reduced": "NdMnPO",
"formula_anonymous": "ABCD",
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"spacegroup": 129
},
{
"id": "jvasp-110555",
"created_at": "2022-09-04T14:38:38.900393Z",
"updated_at": "2022-09-04T14:38:38.900423Z",
"structure_string": "Nd2 Mn3 Fe1 Si4\n1.0\n3.973626 0.000000 0.000000\n0.000000 3.973626 0.000000\n0.000000 0.000000 10.422576\nNd Mn Fe Si\n2 3 1 4\ndirect\n0.500000 0.000000 0.752710 Nd\n0.000000 0.500000 0.247291 Nd\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.879949 Si\n0.500000 0.000000 0.374331 Si\n0.500000 0.000000 0.120052 Si\n0.000000 0.500000 0.625669 Si\n",
"nsites": 10,
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],
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"density_atomic": 0.06076464319148489,
"volume": 164.56938566211028,
"volume_molar": 9.91060005243954,
"formula_full": "Nd2 Mn3 Fe1 Si4",
"formula_reduced": "Nd2Mn3FeSi4",
"formula_anonymous": "AB2C3D4",
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"spacegroup": 115
},
{
"id": "jvasp-110196",
"created_at": "2022-09-04T14:38:10.013116Z",
"updated_at": "2022-09-04T14:38:10.013147Z",
"structure_string": "Nd2 Mn1 Fe3 Si4\n1.0\n3.998206 0.000000 0.000000\n0.000000 3.998206 0.000000\n-0.000000 -0.000000 9.990343\nNd Mn Fe Si\n2 1 3 4\ndirect\n0.000000 0.000000 0.994061 Nd\n0.500000 0.500000 0.505938 Nd\n-0.000000 0.500000 0.250000 Mn\n0.500000 0.000000 0.750000 Fe\n0.500000 0.000000 0.250000 Fe\n-0.000000 0.500000 0.750000 Fe\n0.500000 0.500000 0.128389 Si\n0.000000 0.000000 0.641571 Si\n0.000000 0.000000 0.371611 Si\n0.500000 0.500000 0.858429 Si\n",
"nsites": 10,
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],
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"density": 6.480892632337702,
"density_atomic": 0.06261656905935434,
"volume": 159.70213875054355,
"volume_molar": 9.617487592288239,
"formula_full": "Nd2 Mn1 Fe3 Si4",
"formula_reduced": "Nd2MnFe3Si4",
"formula_anonymous": "AB2C3D4",
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"spacegroup": 115
},
{
"id": "jvasp-100365",
"created_at": "2022-09-04T14:36:37.838203Z",
"updated_at": "2022-09-04T14:36:37.838230Z",
"structure_string": "Nd2 Mn3 Fe1 Ge4\n1.0\n4.001027 0.000000 0.000000\n0.000000 4.001027 0.000000\n-0.000000 0.000000 10.905895\nNd Mn Fe Ge\n2 3 1 4\ndirect\n0.500000 0.000000 0.752985 Nd\n0.000000 0.500000 0.247015 Nd\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.877536 Ge\n0.500000 0.000000 0.372924 Ge\n0.500000 0.000000 0.122464 Ge\n0.000000 0.500000 0.627076 Ge\n",
"nsites": 10,
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],
"chemical_system": "Fe-Ge-Mn-Nd",
"density": 7.606302964817136,
"density_atomic": 0.05727903909388048,
"volume": 174.5839343360837,
"volume_molar": 10.513690270064933,
"formula_full": "Nd2 Mn3 Fe1 Ge4",
"formula_reduced": "Nd2Mn3FeGe4",
"formula_anonymous": "AB2C3D4",
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}
]
}