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{
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{
"id": "jvasp-119179",
"created_at": "2022-09-04T14:38:50.170111Z",
"updated_at": "2022-09-04T14:38:50.170136Z",
"structure_string": "K3 Ag9 Sb4 S12\n1.0\n8.980499 0.040403 -3.534032\n-4.153214 7.962525 -3.534032\n-0.024370 -0.040403 9.650810\nK Ag Sb S\n3 9 4 12\ndirect\n0.000000 0.000000 0.000000 K\n0.669426 0.669425 0.000000 K\n0.330574 0.330574 0.000000 K\n0.359823 0.504898 0.521704 Ag\n0.983195 0.838119 0.478296 Ag\n0.516605 0.004033 0.173765 Ag\n0.830268 0.342840 0.826235 Ag\n0.657160 0.483394 0.487428 Ag\n0.995967 0.169732 0.512572 Ag\n0.495102 0.016805 0.854925 Ag\n0.161881 0.640176 0.145075 Ag\n0.250000 0.750000 0.500000 Ag\n0.108411 0.601123 0.734565 Sb\n0.866559 0.373845 0.265435 Sb\n0.398877 0.133442 0.507288 Sb\n0.626155 0.891589 0.492712 Sb\n0.581504 0.808178 0.695717 S\n0.112462 0.885786 0.304283 S\n0.799917 0.082746 0.203696 S\n0.879050 0.596220 0.796304 S\n0.403779 0.200083 0.282829 S\n0.917254 0.120950 0.717171 S\n0.191822 0.887538 0.773326 S\n0.114213 0.418496 0.226675 S\n0.340996 0.682476 0.017170 S\n0.665308 0.323826 0.982830 S\n0.676174 0.659004 0.341481 S\n0.317524 0.334692 0.658519 S\n",
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"elements": [
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],
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"density_atomic": 0.0406287809346205,
"volume": 689.1666290715779,
"volume_molar": 14.82235159772768,
"formula_full": "K3 Ag9 Sb4 S12",
"formula_reduced": "K3Ag9(SbS3)4",
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{
"id": "jvasp-119180",
"created_at": "2022-09-04T14:38:51.584816Z",
"updated_at": "2022-09-04T14:38:51.584838Z",
"structure_string": "In5 Ga5 S15\n1.0\n6.665352 0.001668 0.508406\n3.272617 5.742870 0.948584\n-0.074272 -0.065567 15.302621\nIn Ga S\n5 5 15\ndirect\n0.655458 0.668912 0.003536 In\n0.340407 0.322315 0.012530 In\n0.993713 0.016505 0.003824 In\n0.003204 0.416572 0.740469 In\n0.665893 0.082666 0.740056 In\n0.332463 0.925645 0.317080 Ga\n0.014582 0.574523 0.253892 Ga\n-0.024858 0.841414 0.447804 Ga\n0.687740 0.484311 0.447788 Ga\n0.331228 0.749035 0.753945 Ga\n0.671172 0.571627 0.289641 S\n0.324214 0.700790 0.901688 S\n0.666885 0.030853 0.903383 S\n0.003224 0.373379 0.903353 S\n0.030242 0.769736 0.678035 S\n0.333682 0.074381 0.676589 S\n0.331370 0.827859 0.471579 S\n0.329157 0.968240 0.092636 S\n0.666126 0.311390 0.092533 S\n0.993024 0.647448 0.091571 S\n0.356527 0.249927 0.278092 S\n0.671549 0.158854 0.499758 S\n0.993685 0.497085 0.497649 S\n0.638665 0.465062 0.680628 S\n-0.009179 0.915336 0.289838 S\n",
"nsites": 25,
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"elements": [
"In",
"Ga",
"S"
],
"chemical_system": "Ga-In-S",
"density": 3.976254699223959,
"density_atomic": 0.04264783551915896,
"volume": 586.1962206445176,
"volume_molar": 14.12062461480521,
"formula_full": "In5 Ga5 S15",
"formula_reduced": "InGaS3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.883934459,
"spacegroup": 1
},
{
"id": "jvasp-119181",
"created_at": "2022-09-04T14:38:53.191893Z",
"updated_at": "2022-09-04T14:38:53.191922Z",
"structure_string": "K4 S2 O8\n1.0\n5.744561 -0.038163 0.004653\n-2.698538 5.071423 0.004653\n-0.006769 -0.011185 7.858863\nK S O\n4 2 8\ndirect\n0.308753 0.691246 0.249999 K\n0.691246 0.308755 0.749999 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.651071 0.348930 0.249999 S\n0.348929 0.651071 0.749999 S\n0.738040 0.261977 0.095419 O\n0.261960 0.738024 0.904580 O\n0.261976 0.738040 0.595419 O\n0.738023 0.261961 0.404580 O\n0.355273 0.230512 0.249981 O\n0.644727 0.769489 0.750018 O\n0.230511 0.355274 0.749981 O\n0.769488 0.644727 0.250018 O\n",
"nsites": 14,
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"elements": [
"K",
"S",
"O"
],
"chemical_system": "K-O-S",
"density": 2.5366771675046316,
"density_atomic": 0.06136467331118868,
"volume": 228.14429287358996,
"volume_molar": 9.81369318053874,
"formula_full": "K4 S2 O8",
"formula_reduced": "K2SO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.2937814285714282,
"spacegroup": 63
},
{
"id": "jvasp-119184",
"created_at": "2022-09-04T14:38:36.324249Z",
"updated_at": "2022-09-04T14:38:36.324261Z",
"structure_string": "Hf8 Sc4 Ga12\n1.0\n3.889362 -0.000000 0.249950\n-0.015634 3.834811 0.243277\n-0.005665 -0.008071 30.473395\nHf Sc Ga\n8 4 12\ndirect\n0.732551 0.732550 0.534900 Hf\n0.066149 0.066148 0.867704 Hf\n0.981475 0.481475 0.037051 Hf\n0.314581 0.814580 0.370839 Hf\n0.647980 0.147980 0.704040 Hf\n0.935383 0.935382 0.129235 Hf\n0.267601 0.267601 0.464798 Hf\n0.601187 0.601186 0.797629 Hf\n0.518035 0.018034 0.963931 Sc\n0.399233 0.399233 0.201533 Sc\n0.850685 0.350685 0.298632 Sc\n0.184514 0.684512 0.630976 Sc\n0.222002 0.222001 0.555997 Ga\n0.472668 0.972667 0.054665 Ga\n0.805349 0.305349 0.389304 Ga\n0.139027 0.639026 0.721949 Ga\n0.444485 0.444484 0.111031 Ga\n0.777618 0.777617 0.444767 Ga\n0.111225 0.111225 0.777551 Ga\n0.361114 0.861112 0.277775 Ga\n0.694619 0.194619 0.610762 Ga\n0.028219 0.528218 0.943566 Ga\n0.888751 0.888750 0.222500 Ga\n0.555569 0.555568 0.888866 Ga\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Ga"
],
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"density": 8.930364300094649,
"density_atomic": 0.052802629940406076,
"volume": 454.52281500157846,
"volume_molar": 11.405001544045605,
"formula_full": "Hf8 Sc4 Ga12",
"formula_reduced": "Hf2ScGa3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.1747313708333333,
"spacegroup": 44
},
{
"id": "jvasp-119186",
"created_at": "2022-09-04T14:38:36.335871Z",
"updated_at": "2022-09-04T14:38:36.335886Z",
"structure_string": "Ga1 H6 N2 F3\n1.0\n4.064977 -0.065058 3.266072\n2.128081 3.464035 3.266072\n-0.076207 -0.041825 6.832909\nGa H N F\n1 6 2 3\ndirect\n0.500000 0.500000 0.500000 Ga\n0.826597 0.826597 0.032736 H\n0.173403 0.173402 0.967264 H\n0.367226 0.957437 0.767910 H\n0.042562 0.632774 0.232090 H\n0.632774 0.042562 0.232090 H\n0.957438 0.367226 0.767910 H\n0.779914 0.779914 0.218387 N\n0.220086 0.220085 0.781613 N\n0.481529 0.481529 0.236184 F\n0.518471 0.518471 0.763816 F\n0.000000 -0.000001 0.500000 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ga",
"H",
"N",
"F"
],
"chemical_system": "F-Ga-H-N",
"density": 2.715844249559729,
"density_atomic": 0.12206945659537843,
"volume": 98.30468927027502,
"volume_molar": 4.933372301280482,
"formula_full": "Ga1 H6 N2 F3",
"formula_reduced": "GaH6N2F3",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.4261158060416665,
"spacegroup": 12
},
{
"id": "jvasp-119187",
"created_at": "2022-09-04T14:38:52.734938Z",
"updated_at": "2022-09-04T14:38:52.734967Z",
"structure_string": "Ga1 Sb3 Pb4 O13\n1.0\n6.487679 -0.004323 3.649162\n2.132247 6.127277 3.649162\n-0.006085 -0.004323 7.443542\nGa Sb Pb O\n1 3 4 13\ndirect\n0.499489 0.499490 0.499489 Ga\n0.001050 0.499789 0.499788 Sb\n0.499789 0.499789 0.001050 Sb\n0.499788 0.001050 0.499788 Sb\n0.997330 0.997332 0.997329 Pb\n0.505200 0.998309 0.998307 Pb\n0.998308 0.998309 0.505199 Pb\n0.998308 0.505202 0.998307 Pb\n0.178846 0.573234 0.178846 O\n0.178846 0.178847 0.573233 O\n0.571210 0.571211 0.176993 O\n0.573233 0.178847 0.178846 O\n0.176993 0.571211 0.571210 O\n0.426701 0.426702 0.826077 O\n0.823733 0.424806 0.823733 O\n0.823734 0.823735 0.424804 O\n0.571210 0.176994 0.571210 O\n0.424805 0.823735 0.823733 O\n0.826077 0.426702 0.426701 O\n0.426701 0.826078 0.426701 O\n0.123646 0.123646 0.123646 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ga",
"Sb",
"Pb",
"O"
],
"chemical_system": "Ga-O-Pb-Sb",
"density": 8.251991402669674,
"density_atomic": 0.07090577069972512,
"volume": 296.1677137525481,
"volume_molar": 8.493160289453488,
"formula_full": "Ga1 Sb3 Pb4 O13",
"formula_reduced": "GaSb3Pb4O13",
"formula_anonymous": "AB3C4D13",
"energy_above_hull": 2.141882352619048,
"spacegroup": 160
},
{
"id": "jvasp-119192",
"created_at": "2022-09-04T14:38:52.008491Z",
"updated_at": "2022-09-04T14:38:52.008517Z",
"structure_string": "Ga1 Fe19 N5\n1.0\n3.745502 0.000000 0.000000\n0.000000 8.348369 0.000000\n-0.000000 -0.000000 8.348369\nGa Fe N\n1 19 5\ndirect\n0.000000 0.000000 0.000000 Ga\n-0.000000 0.592976 0.801272 Fe\n-0.000000 0.198728 0.592976 Fe\n-0.000000 0.801272 0.407024 Fe\n-0.000000 0.407025 0.198728 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.612745 0.306311 Fe\n0.500000 0.199130 0.097722 Fe\n0.500000 0.387255 0.693689 Fe\n0.500000 0.902278 0.199130 Fe\n0.500000 0.800870 0.902278 Fe\n0.500000 0.097723 0.800870 Fe\n0.500000 0.693690 0.612745 Fe\n0.500000 0.306311 0.387255 Fe\n-0.000000 0.100300 0.292714 Fe\n-0.000000 0.707286 0.100300 Fe\n-0.000000 0.292714 0.899700 Fe\n-0.000000 0.899700 0.707286 Fe\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.500000 0.700039 0.101419 N\n0.500000 0.500000 0.500000 N\n0.500000 0.898582 0.700038 N\n0.500000 0.299962 0.898582 N\n0.500000 0.101419 0.299962 N\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Ga",
"Fe",
"N"
],
"chemical_system": "Fe-Ga-N",
"density": 7.638544782381768,
"density_atomic": 0.09576938573823478,
"volume": 261.0437542988129,
"volume_molar": 6.288168931625226,
"formula_full": "Ga1 Fe19 N5",
"formula_reduced": "GaFe19N5",
"formula_anonymous": "AB5C19",
"energy_above_hull": 4.624745322999999,
"spacegroup": 83
},
{
"id": "jvasp-119194",
"created_at": "2022-09-04T14:38:36.397867Z",
"updated_at": "2022-09-04T14:38:36.397885Z",
"structure_string": "Cu4 Se4 S4\n1.0\n5.998945 -0.000000 0.000000\n0.000000 5.998945 0.000000\n0.000000 -0.000000 5.998945\nCu Se S\n4 4 4\ndirect\n0.512519 0.487480 0.987479 Cu\n0.487480 0.987479 0.512519 Cu\n0.987479 0.512519 0.487480 Cu\n0.012520 0.012520 0.012520 Cu\n0.889992 0.110007 0.610006 Se\n0.110007 0.610006 0.889992 Se\n0.610006 0.889992 0.110007 Se\n0.389993 0.389993 0.389993 Se\n0.104403 0.895596 0.395596 S\n0.895596 0.395596 0.104403 S\n0.395596 0.104403 0.895596 S\n0.604403 0.604403 0.604403 S\n",
"nsites": 12,
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"elements": [
"Cu",
"Se",
"S"
],
"chemical_system": "Cu-S-Se",
"density": 5.371017257819447,
"density_atomic": 0.05558487141991912,
"volume": 215.88608003327573,
"volume_molar": 10.834136350708432,
"formula_full": "Cu4 Se4 S4",
"formula_reduced": "CuSeS",
"formula_anonymous": "ABC",
"energy_above_hull": 0.8003846055555555,
"spacegroup": 198
},
{
"id": "jvasp-119198",
"created_at": "2022-09-04T14:38:50.316655Z",
"updated_at": "2022-09-04T14:38:50.316672Z",
"structure_string": "Co5 Ni1 S8\n1.0\n5.715662 0.000000 3.299939\n1.905221 5.388777 3.299939\n0.000000 0.000000 6.599878\nCo Ni S\n5 1 8\ndirect\n0.625035 0.625036 0.124892 Co\n0.625035 0.124892 0.625036 Co\n0.124892 0.625036 0.625036 Co\n0.625035 0.625036 0.625036 Co\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Ni\n0.865935 0.865936 0.402194 S\n0.865936 0.402193 0.865937 S\n0.402193 0.865936 0.865936 S\n0.865935 0.865936 0.865937 S\n0.381980 0.381980 0.854062 S\n0.381980 0.854062 0.381980 S\n0.854061 0.381980 0.381980 S\n0.381980 0.381980 0.381980 S\n",
"nsites": 14,
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"elements": [
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"Ni",
"S"
],
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"density": 4.981961717772766,
"density_atomic": 0.06887083963122691,
"volume": 203.27906665526152,
"volume_molar": 8.744108235424337,
"formula_full": "Co5 Ni1 S8",
"formula_reduced": "Co5NiS8",
"formula_anonymous": "AB5C8",
"energy_above_hull": 2.8402562071428568,
"spacegroup": 216
},
{
"id": "jvasp-119199",
"created_at": "2022-09-04T14:38:52.168970Z",
"updated_at": "2022-09-04T14:38:52.168992Z",
"structure_string": "Cr5 In1 S8\n1.0\n8.900167 -0.000000 2.349513\n8.219576 3.413437 2.349513\n-0.000000 -0.000000 8.673777\nCr In S\n5 1 8\ndirect\n0.203051 0.203051 0.165152 Cr\n0.796057 0.796058 0.834158 Cr\n0.500580 0.500581 0.500128 Cr\n0.841130 0.841131 0.473986 Cr\n0.157545 0.157545 0.527474 Cr\n0.981543 0.981544 0.007997 In\n0.414621 0.414621 0.327409 S\n0.584636 0.584637 0.673581 S\n0.736889 0.736889 0.345330 S\n0.262087 0.262087 0.656414 S\n0.076406 0.076406 0.349550 S\n0.923822 0.923823 0.649544 S\n0.328172 0.328172 0.989294 S\n0.672353 0.672354 0.010477 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cr",
"In",
"S"
],
"chemical_system": "Cr-In-S",
"density": 3.9783163409088247,
"density_atomic": 0.05312876686087393,
"volume": 263.5107273741401,
"volume_molar": 11.334990657264692,
"formula_full": "Cr5 In1 S8",
"formula_reduced": "Cr5InS8",
"formula_anonymous": "AB5C8",
"energy_above_hull": 3.3551890692857147,
"spacegroup": 8
},
{
"id": "jvasp-1192",
"created_at": "2022-09-04T14:35:56.740946Z",
"updated_at": "2022-09-04T14:35:56.740975Z",
"structure_string": "Cd1 Se1\n1.0\n3.777046 -0.000000 2.180679\n1.259016 3.561033 2.180679\n0.000000 0.000000 4.361357\nCd Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250001 0.250000 0.250000 Se\n",
"nsites": 2,
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"elements": [
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"Se"
],
"chemical_system": "Cd-Se",
"density": 5.417205540397751,
"density_atomic": 0.03409416714277606,
"volume": 58.66106045719212,
"volume_molar": 17.663258160204045,
"formula_full": "Cd1 Se1",
"formula_reduced": "CdSe",
"formula_anonymous": "AB",
"energy_above_hull": 0.2679211222222222,
"spacegroup": 216
},
{
"id": "jvasp-119200",
"created_at": "2022-09-04T14:38:36.427550Z",
"updated_at": "2022-09-04T14:38:36.427578Z",
"structure_string": "Co13 Mo13\n1.0\n4.712528 -0.001415 16.626282\n2.309565 4.107777 16.626282\n-0.002419 -0.001415 17.281237\nCo Mo\n13 13\ndirect\n0.200506 0.709500 0.709498 Co\n0.290501 0.290503 0.799493 Co\n0.794748 0.794752 0.296463 Co\n0.290500 0.799494 0.290502 Co\n0.794749 0.296465 0.794749 Co\n0.799492 0.290503 0.290501 Co\n0.000000 0.000000 0.000000 Co\n0.205249 0.205251 0.703537 Co\n0.709497 0.709500 0.200507 Co\n0.205249 0.703538 0.205250 Co\n0.709497 0.200509 0.709497 Co\n0.703536 0.205251 0.205250 Co\n0.296461 0.794752 0.794750 Co\n0.583428 0.583431 0.583429 Mo\n0.416570 0.416572 0.416570 Mo\n0.918598 0.918603 0.918600 Mo\n0.724771 0.724774 0.724772 Mo\n0.226203 0.226204 0.226203 Mo\n0.673613 0.673617 0.673614 Mo\n0.275227 0.275229 0.275228 Mo\n0.173790 0.173790 0.173790 Mo\n0.826208 0.826213 0.826209 Mo\n0.326384 0.326386 0.326385 Mo\n0.081399 0.081400 0.081399 Mo\n0.773795 0.773799 0.773796 Mo\n0.499999 0.500001 0.500000 Mo\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Co",
"Mo"
],
"chemical_system": "Co-Mo",
"density": 9.985549422866212,
"density_atomic": 0.07765628417650743,
"volume": 334.8087057694362,
"volume_molar": 7.754865976219111,
"formula_full": "Co13 Mo13",
"formula_reduced": "CoMo",
"formula_anonymous": "AB",
"energy_above_hull": 3.0595134,
"spacegroup": 166
}
]
}