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"results": [
{
"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",
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"volume": 160.10902720250266,
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"formula_full": "Nd2 Mn2 Sb2 O2",
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{
"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,
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"elements": [
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"O"
],
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"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",
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},
{
"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,
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"elements": [
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],
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"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-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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"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-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,
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"elements": [
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"O"
],
"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",
"energy_above_hull": 3.0832781818181823,
"spacegroup": 174
},
{
"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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"P",
"Os",
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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",
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"spacegroup": 63
},
{
"id": "jvasp-35407",
"created_at": "2022-09-04T14:37:30.733161Z",
"updated_at": "2022-09-04T14:37:30.733178Z",
"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",
"nsites": 7,
"nelements": 4,
"elements": [
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],
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"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",
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"spacegroup": 12
},
{
"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",
"nsites": 22,
"nelements": 4,
"elements": [
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"N",
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],
"chemical_system": "Cl-N-Nd-S",
"density": 5.104805411717553,
"density_atomic": 0.04261476922969042,
"volume": 516.252942293824,
"volume_molar": 14.131581301170755,
"formula_full": "Nd8 S6 N2 Cl6",
"formula_reduced": "Nd4S3NCl3",
"formula_anonymous": "AB3C3D4",
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"spacegroup": 186
},
{
"id": "jvasp-98577",
"created_at": "2022-09-04T14:36:11.626287Z",
"updated_at": "2022-09-04T14:36:11.626308Z",
"structure_string": "Nd12 Se4 Br4 N8\n1.0\n4.107489 0.000000 0.000000\n-0.000000 12.647301 0.000000\n0.000000 0.000000 13.280070\nNd Se Br N\n12 4 4 8\ndirect\n0.250000 0.889893 0.410918 Nd\n0.750000 0.384727 0.477716 Nd\n0.250000 0.615273 0.522284 Nd\n0.750000 0.844789 0.802111 Nd\n0.750000 0.389893 0.089082 Nd\n0.250000 0.155211 0.197889 Nd\n0.250000 0.344789 0.697889 Nd\n0.750000 0.115273 0.977716 Nd\n0.750000 0.110107 0.589082 Nd\n0.250000 0.610107 0.910918 Nd\n0.750000 0.655211 0.302111 Nd\n0.250000 0.884727 0.022284 Nd\n0.250000 0.353086 0.934948 Se\n0.750000 0.853086 0.565052 Se\n0.250000 0.146914 0.434948 Se\n0.750000 0.646914 0.065052 Se\n0.250000 0.441073 0.256890 Br\n0.750000 0.941073 0.243110 Br\n0.750000 0.558927 0.743110 Br\n0.250000 0.058927 0.756890 Br\n0.750000 0.933247 0.947079 N\n0.250000 0.433247 0.552921 N\n0.750000 0.227823 0.143041 N\n0.250000 0.772177 0.856959 N\n0.250000 0.066753 0.052921 N\n0.750000 0.272177 0.643041 N\n0.250000 0.727823 0.356959 N\n0.750000 0.566753 0.447079 N\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
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"density": 5.965519271884036,
"density_atomic": 0.04058666841068876,
"volume": 689.8817049153515,
"volume_molar": 14.837731195532252,
"formula_full": "Nd12 Se4 Br4 N8",
"formula_reduced": "Nd3SeBrN2",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 2.449385495952381,
"spacegroup": 62
},
{
"id": "jvasp-41051",
"created_at": "2022-09-04T14:38:29.991953Z",
"updated_at": "2022-09-04T14:38:29.991975Z",
"structure_string": "Nd6 Si2 Ag2 S14\n1.0\n0.000000 10.304954 0.001407\n5.767559 0.000000 0.000000\n0.000000 -5.151410 -8.925130\nNd Si Ag S\n6 2 2 14\ndirect\n0.359697 0.249992 0.236163 Nd\n0.640303 0.749992 0.763836 Nd\n0.763834 0.249998 0.123529 Nd\n0.876468 0.249993 0.640308 Nd\n0.123531 0.749994 0.359692 Nd\n0.236165 0.749998 0.876471 Nd\n0.666671 0.663666 0.333336 Si\n0.333329 0.163666 0.666664 Si\n-0.000002 0.288537 -0.000003 Ag\n0.000002 0.788537 0.000003 Ag\n0.908559 0.763410 0.730717 S\n0.822155 0.763403 0.091441 S\n0.730716 0.263410 0.822156 S\n0.269283 0.763410 0.177843 S\n0.114079 0.017660 0.589802 S\n0.410190 0.017665 0.524274 S\n0.333330 0.530602 0.666665 S\n0.885920 0.517660 0.410197 S\n0.475723 0.017662 0.885912 S\n0.524276 0.517662 0.114088 S\n0.091441 0.263410 0.269283 S\n0.666669 0.030602 0.333334 S\n0.589809 0.517665 0.475726 S\n0.177845 0.263403 0.908559 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ag-Nd-S-Si",
"density": 4.966010304892295,
"density_atomic": 0.045247315113571704,
"volume": 530.4182124344726,
"volume_molar": 13.309388070616569,
"formula_full": "Nd6 Si2 Ag2 S14",
"formula_reduced": "Nd3SiAgS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 2.001913363333333,
"spacegroup": 173
},
{
"id": "jvasp-49375",
"created_at": "2022-09-04T14:36:58.931535Z",
"updated_at": "2022-09-04T14:36:58.931556Z",
"structure_string": "Nd6 Si2 Ag2 Se14\n1.0\n5.359646 -9.283179 -0.000000\n5.359646 9.283179 0.000000\n0.000000 0.000000 6.052541\nNd Si Ag Se\n6 2 2 14\ndirect\n0.230746 0.873159 0.533255 Nd\n0.873159 0.642414 0.033255 Nd\n0.357587 0.230746 0.033255 Nd\n0.642414 0.769255 0.533255 Nd\n0.126842 0.357587 0.533255 Nd\n0.769255 0.126842 0.033255 Nd\n0.666667 0.333333 0.621241 Si\n0.333333 0.666667 0.121241 Si\n0.000000 0.000000 0.492464 Ag\n0.000000 0.000000 0.992464 Ag\n0.824649 0.096173 0.517940 Se\n0.728476 0.824649 0.017940 Se\n0.333333 0.666667 0.746179 Se\n0.666667 0.333333 0.246179 Se\n0.106974 0.584987 0.272391 Se\n0.521988 0.106974 0.772391 Se\n0.584987 0.478013 0.772391 Se\n0.271524 0.175352 0.517940 Se\n0.478013 0.893027 0.272391 Se\n0.893027 0.415014 0.772391 Se\n0.903828 0.728477 0.517940 Se\n0.415014 0.521988 0.272391 Se\n0.175352 0.903828 0.017940 Se\n0.096172 0.271524 0.017940 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ag-Nd-Se-Si",
"density": 6.183565457333334,
"density_atomic": 0.03984838047907864,
"volume": 602.2829462944065,
"volume_molar": 15.112636166385155,
"formula_full": "Nd6 Si2 Ag2 Se14",
"formula_reduced": "Nd3SiAgSe7",
"formula_anonymous": "ABC3D7",
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"spacegroup": 173
},
{
"id": "jvasp-57059",
"created_at": "2022-09-04T14:37:42.489015Z",
"updated_at": "2022-09-04T14:37:42.489042Z",
"structure_string": "Nd6 Si4 Cl2 O16\n1.0\n6.440728 -0.000000 -0.000000\n-3.220364 7.010874 -1.042852\n-0.000000 0.005594 8.826300\nNd Si Cl O\n6 4 2 16\ndirect\n0.790960 0.370357 0.171152 Nd\n0.420603 0.629642 0.328848 Nd\n0.579398 0.370357 0.671152 Nd\n0.923382 -0.000000 0.750000 Nd\n0.209040 0.629642 0.828848 Nd\n0.076618 -0.000000 0.250000 Nd\n0.896063 0.683863 0.475113 Si\n0.787800 0.683863 0.975113 Si\n0.212200 0.316136 0.024887 Si\n0.103937 0.316136 0.524887 Si\n0.474354 -0.000000 0.750000 Cl\n0.525646 -0.000000 0.250000 Cl\n0.266423 0.308545 0.843745 O\n0.679539 0.474538 0.418607 O\n0.904713 0.287566 0.645441 O\n0.795000 0.474538 0.918607 O\n0.794438 0.846357 0.468561 O\n0.617147 0.712433 0.854559 O\n0.382853 0.287566 0.145441 O\n0.095287 0.712433 0.354559 O\n0.205000 0.525461 0.081393 O\n0.948081 0.153643 0.031439 O\n0.320461 0.525461 0.581393 O\n0.042121 0.308545 0.343745 O\n0.733577 0.691454 0.156255 O\n0.957879 0.691454 0.656255 O\n0.051919 0.846356 0.968561 O\n0.205563 0.153642 0.531439 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cl-Nd-O-Si",
"density": 5.435378821259443,
"density_atomic": 0.07024756662515876,
"volume": 398.5903191409902,
"volume_molar": 8.572739312287018,
"formula_full": "Nd6 Si4 Cl2 O16",
"formula_reduced": "Nd3Si2ClO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.4588224119642854,
"spacegroup": 15
}
]
}