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{
"id": "jvasp-25624",
"created_at": "2022-09-04T14:37:56.628242Z",
"updated_at": "2022-09-04T14:37:56.628256Z",
"structure_string": "Nd2 Te4 Br2 O10\n1.0\n5.196015 0.012475 -1.607470\n-0.509679 5.170971 -1.607470\n0.292728 0.323776 10.146384\nNd Te Br O\n2 4 2 10\ndirect\n0.999976 0.000022 -0.000000 Nd\n0.500024 0.499975 -0.000000 Nd\n0.623075 0.123074 0.246272 Te\n0.144824 0.644823 0.289756 Te\n0.876924 0.376924 0.753727 Te\n0.355177 0.855176 0.710243 Te\n0.750000 0.750003 0.500003 Br\n0.249996 0.250000 0.499996 Br\n0.174216 0.674215 0.814866 O\n0.640693 0.674207 0.814840 O\n0.980489 0.480490 0.961068 O\n0.325785 0.825783 0.185134 O\n0.859306 0.825793 0.185159 O\n0.640674 0.140675 0.814815 O\n0.859324 0.359325 0.185185 O\n0.174208 0.140693 0.814841 O\n0.519509 0.019510 0.038931 O\n0.325792 0.359307 0.185159 O\n",
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"elements": [
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"density_atomic": 0.06472981241034564,
"volume": 278.07897674554505,
"volume_molar": 9.30350411310244,
"formula_full": "Nd2 Te4 Br2 O10",
"formula_reduced": "NdTe2BrO5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 139
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{
"id": "jvasp-24272",
"created_at": "2022-09-04T14:38:27.115852Z",
"updated_at": "2022-09-04T14:38:27.115871Z",
"structure_string": "Nd2 Ta2 Cl2 O7\n1.0\n-3.945806 -0.000002 -0.000114\n-0.000076 -6.955380 0.012971\n1.972862 3.128729 7.061052\nNd Ta Cl O\n2 2 2 7\ndirect\n0.307954 0.834215 0.615905 Nd\n0.692049 0.165784 0.384095 Nd\n0.965491 0.201845 0.930974 Ta\n0.034512 0.798154 0.069026 Ta\n0.677672 0.565906 0.355343 Cl\n0.322331 0.434093 0.644657 Cl\n0.455481 0.163108 0.910958 O\n0.544522 0.836891 0.089042 O\n0.918068 0.846777 0.836138 O\n0.000000 0.500000 -0.000000 O\n0.824992 0.069779 0.649984 O\n0.081934 0.153222 0.163862 O\n0.175010 0.930221 0.350017 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Nd-O-Ta",
"density": 7.134436064866297,
"density_atomic": 0.06702890642737956,
"volume": 193.94617476095118,
"volume_molar": 8.984393571338519,
"formula_full": "Nd2 Ta2 Cl2 O7",
"formula_reduced": "Nd2Ta2Cl2O7",
"formula_anonymous": "A2B2C2D7",
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"spacegroup": 12
},
{
"id": "jvasp-108745",
"created_at": "2022-09-04T14:38:17.767007Z",
"updated_at": "2022-09-04T14:38:17.767016Z",
"structure_string": "Nd1 Sm1 Mn4 Ge4\n1.0\n3.985557 -0.000000 0.000000\n0.000000 3.985557 0.000000\n-0.000000 -0.000000 10.912024\nNd Sm Mn Ge\n1 1 4 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Sm\n-0.000000 0.500000 0.251800 Mn\n0.500000 0.000000 0.748200 Mn\n0.500000 0.000000 0.251800 Mn\n-0.000000 0.500000 0.748200 Mn\n0.500000 0.500000 0.125101 Ge\n0.000000 0.000000 0.621880 Ge\n0.000000 0.000000 0.378120 Ge\n0.500000 0.500000 0.874899 Ge\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Mn",
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],
"chemical_system": "Ge-Mn-Nd-Sm",
"density": 7.711081868037803,
"density_atomic": 0.05769213860445979,
"volume": 173.3338413498675,
"volume_molar": 10.438407910804106,
"formula_full": "Nd1 Sm1 Mn4 Ge4",
"formula_reduced": "NdSm(MnGe)4",
"formula_anonymous": "ABC4D4",
"energy_above_hull": 2.748125314051724,
"spacegroup": 123
},
{
"id": "jvasp-23132",
"created_at": "2022-09-04T14:37:42.137853Z",
"updated_at": "2022-09-04T14:37:42.137872Z",
"structure_string": "Nd8 Si4 Te4 O16\n1.0\n6.356893 -0.000000 0.000000\n0.000000 7.233075 0.000000\n0.000000 0.000000 11.270589\nNd Si Te O\n8 4 4 16\ndirect\n0.388895 0.750000 0.500000 Nd\n0.388895 0.750000 0.000000 Nd\n0.611105 0.250000 0.500000 Nd\n0.611105 0.250000 0.000000 Nd\n0.886525 0.962402 0.750000 Nd\n0.886525 0.537597 0.250000 Nd\n0.113475 0.462402 0.750000 Nd\n0.113475 0.037598 0.250000 Nd\n0.112680 0.250000 0.000000 Si\n0.887319 0.750000 0.000000 Si\n0.887319 0.750000 0.500000 Si\n0.112680 0.250000 0.500000 Si\n0.401486 0.076085 0.750000 Te\n0.401486 0.423915 0.250000 Te\n0.598514 0.576084 0.750000 Te\n0.598514 0.923915 0.250000 Te\n0.950716 0.268638 0.384536 O\n0.950716 0.231362 0.615465 O\n0.950716 0.231362 0.884536 O\n0.950716 0.268638 0.115465 O\n0.049284 0.768637 0.115465 O\n0.049284 0.768637 0.384536 O\n0.268428 0.076538 0.035802 O\n0.268428 0.423462 0.964199 O\n0.731572 0.923462 0.535802 O\n0.731572 0.923462 0.964199 O\n0.731572 0.576537 0.035802 O\n0.268428 0.423462 0.535802 O\n0.268428 0.076538 0.464198 O\n0.049284 0.731362 0.884536 O\n0.731572 0.576537 0.464198 O\n0.049284 0.731362 0.615465 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Nd-O-Si-Te",
"density": 6.51330102715573,
"density_atomic": 0.0617497915332801,
"volume": 518.2203729830177,
"volume_molar": 9.75248759626073,
"formula_full": "Nd8 Si4 Te4 O16",
"formula_reduced": "Nd2SiTeO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.086569170833333,
"spacegroup": 57
},
{
"id": "jvasp-57108",
"created_at": "2022-09-04T14:38:32.259553Z",
"updated_at": "2022-09-04T14:38:32.259584Z",
"structure_string": "Nd6 Si4 S16 I2\n1.0\n7.827316 0.000000 0.000000\n-3.913658 7.887680 -1.137584\n0.000000 -0.018898 10.869870\nNd Si S I\n6 4 16 2\ndirect\n0.398647 -0.000000 0.750000 Nd\n0.076448 0.396655 0.681012 Nd\n0.320208 0.396656 0.181012 Nd\n0.679792 0.603344 0.818988 Nd\n0.923552 0.603344 0.318988 Nd\n0.601353 -0.000000 0.250000 Nd\n0.622017 0.318890 0.527718 Si\n0.303126 0.681110 0.972282 Si\n0.377983 0.681110 0.472282 Si\n0.696874 0.318890 0.027718 Si\n0.713710 0.565234 0.085320 S\n0.410968 0.134860 0.040135 S\n0.851524 0.565234 0.585320 S\n0.107942 0.710547 0.853753 S\n0.892058 0.289453 0.146247 S\n0.589032 0.865140 0.959865 S\n0.723893 0.134860 0.540135 S\n0.748761 0.297809 0.835934 S\n0.602605 0.710547 0.353753 S\n0.397395 0.289452 0.646247 S\n0.276108 0.865140 0.459865 S\n0.549049 0.297809 0.335934 S\n0.450951 0.702191 0.664066 S\n0.148476 0.434766 0.414680 S\n0.251240 0.702191 0.164066 S\n0.286291 0.434766 0.914680 S\n0.983253 -0.000000 0.750000 I\n0.016747 -0.000000 0.250000 I\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Si",
"S",
"I"
],
"chemical_system": "I-Nd-S-Si",
"density": 4.317954517687311,
"density_atomic": 0.041733080206873656,
"volume": 670.9305869876399,
"volume_molar": 14.430137267960685,
"formula_full": "Nd6 Si4 S16 I2",
"formula_reduced": "Nd3Si2S8I",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.1847198553571427,
"spacegroup": 15
},
{
"id": "jvasp-24270",
"created_at": "2022-09-04T14:38:18.232750Z",
"updated_at": "2022-09-04T14:38:18.232764Z",
"structure_string": "Nd6 Si4 S16 Br2\n1.0\n7.720234 0.000000 0.000000\n-3.860117 7.781208 -1.077487\n0.000000 -0.040573 10.936870\nNd Si S Br\n6 4 16 2\ndirect\n0.316867 0.391602 0.183116 Nd\n0.074733 0.391602 0.683116 Nd\n0.925266 0.608399 0.316883 Nd\n0.384802 0.000000 0.750000 Nd\n0.683132 0.608399 0.816883 Nd\n0.615198 0.000000 0.250000 Nd\n0.624578 0.318505 0.527471 Si\n0.306074 0.681496 0.972528 Si\n0.693926 0.318505 0.027471 Si\n0.375422 0.681496 0.472528 Si\n0.743168 0.294427 0.836437 S\n0.256832 0.705573 0.163562 S\n0.855110 0.568766 0.585002 S\n0.104625 0.709941 0.856649 S\n0.405663 0.130982 0.042967 S\n0.713655 0.568765 0.085002 S\n0.144890 0.431235 0.414998 S\n0.551258 0.294427 0.336437 S\n0.274682 0.869019 0.457033 S\n0.448741 0.705574 0.663562 S\n0.286345 0.431235 0.914998 S\n0.725317 0.130982 0.542967 S\n0.605315 0.709941 0.356648 S\n0.594337 0.869019 0.957033 S\n0.895374 0.290060 0.143351 S\n0.394685 0.290060 0.643351 S\n0.990226 0.000000 0.750000 Br\n0.009774 0.000000 0.250000 Br\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"S",
"Br"
],
"chemical_system": "Br-Nd-S-Si",
"density": 4.174020757011332,
"density_atomic": 0.042639357001213976,
"volume": 656.6703151551469,
"volume_molar": 14.1234323956352,
"formula_full": "Nd6 Si4 S16 Br2",
"formula_reduced": "Nd3Si2S8Br",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.202743271785714,
"spacegroup": 15
},
{
"id": "jvasp-113070",
"created_at": "2022-09-04T14:38:46.519732Z",
"updated_at": "2022-09-04T14:38:46.519756Z",
"structure_string": "Nd4 Si4 Pb2 S16\n1.0\n8.121968 -0.060235 3.734761\n3.091138 7.510983 3.734761\n-0.041470 -0.027556 10.165764\nNd Si Pb S\n4 4 2 16\ndirect\n0.060640 0.254122 0.750497 Nd\n0.441588 0.560706 0.754803 Nd\n0.254123 0.060639 0.250497 Nd\n0.560707 0.441587 0.254803 Nd\n0.646231 0.176557 0.020238 Si\n0.176558 0.646230 0.520238 Si\n0.325961 0.851345 0.980433 Si\n0.851347 0.325959 0.480433 Si\n0.913103 0.753797 0.241043 Pb\n0.753799 0.913101 0.741043 Pb\n0.099098 0.569414 0.761360 S\n0.569415 0.099097 0.261360 S\n0.796007 0.532704 0.569561 S\n0.072541 0.103305 0.548663 S\n0.615220 0.272677 0.566492 S\n0.532705 0.796005 0.069561 S\n0.272678 0.615219 0.066492 S\n0.423625 0.236281 0.952756 S\n0.236282 0.423624 0.452756 S\n0.983689 0.877448 0.420220 S\n0.408450 0.709326 0.444205 S\n0.397241 0.918920 0.739726 S\n0.709328 0.408449 0.944205 S\n0.877451 0.983687 0.920220 S\n0.103306 0.072541 0.048664 S\n0.918922 0.397239 0.239726 S\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Nd-Pb-S-Si",
"density": 4.304193520679364,
"density_atomic": 0.04168436310301439,
"volume": 623.7350906800785,
"volume_molar": 14.447001973179987,
"formula_full": "Nd4 Si4 Pb2 S16",
"formula_reduced": "Nd2Si2PbS8",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.254485463076923,
"spacegroup": 9
},
{
"id": "jvasp-110897",
"created_at": "2022-09-04T14:38:37.419012Z",
"updated_at": "2022-09-04T14:38:37.419040Z",
"structure_string": "Nd2 Si2 Os4 C2\n1.0\n5.926886 -0.002504 0.000000\n-4.589529 3.750227 0.000000\n-0.000000 -0.000000 7.204064\nNd Si Os C\n2 2 4 2\ndirect\n0.549163 0.450839 0.250000 Nd\n0.450839 0.549163 0.750000 Nd\n0.270434 0.729568 0.250000 Si\n0.729568 0.270434 0.750000 Si\n0.834049 0.165953 0.058796 Os\n0.165953 0.834049 0.941204 Os\n0.165953 0.834049 0.558795 Os\n0.834049 0.165953 0.441204 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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],
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"density": 11.72020767593563,
"density_atomic": 0.062483149189664584,
"volume": 160.04314970817944,
"volume_molar": 9.638023752164095,
"formula_full": "Nd2 Si2 Os4 C2",
"formula_reduced": "NdSiOs2C",
"formula_anonymous": "ABCD2",
"energy_above_hull": 4.74373402,
"spacegroup": 63
},
{
"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,
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"elements": [
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],
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"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",
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"spacegroup": 15
},
{
"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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],
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"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-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,
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"elements": [
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],
"chemical_system": "Ag-Nd-S-Si",
"density": 4.966010304892295,
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"volume": 530.4182124344726,
"volume_molar": 13.309388070616569,
"formula_full": "Nd6 Si2 Ag2 S14",
"formula_reduced": "Nd3SiAgS7",
"formula_anonymous": "ABC3D7",
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"spacegroup": 173
},
{
"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": [
"Nd",
"Se",
"Br",
"N"
],
"chemical_system": "Br-N-Nd-Se",
"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
}
]
}