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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-spacegroup&page=4169",
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"results": [
{
"id": "jvasp-35164",
"created_at": "2022-09-04T14:37:30.115888Z",
"updated_at": "2022-09-04T14:37:30.115925Z",
"structure_string": "Li4 Ca2 Mg1 Si2 N6\n1.0\n-0.022028 0.000000 -5.621906\n-2.930408 -4.903149 0.241172\n-2.930408 4.903149 0.241172\nLi Ca Mg Si N\n4 2 1 2 6\ndirect\n0.625653 0.988358 0.332416 Li\n0.625653 0.332416 0.988358 Li\n0.374349 0.011643 0.667585 Li\n0.374349 0.667585 0.011643 Li\n0.000000 0.322235 0.677765 Ca\n0.000000 0.677765 0.322235 Ca\n0.000000 0.000000 0.000000 Mg\n0.367998 0.319813 0.319813 Si\n0.632003 0.680188 0.680188 Si\n0.311345 0.623190 0.623190 N\n0.688656 0.376811 0.376811 N\n0.253009 0.031066 0.320787 N\n0.253009 0.320787 0.031066 N\n0.746992 0.968935 0.679214 N\n0.746992 0.679214 0.968935 N\n",
"nsites": 15,
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"elements": [
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],
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"volume": 161.6057400965486,
"volume_molar": 6.488083429902612,
"formula_full": "Li4 Ca2 Mg1 Si2 N6",
"formula_reduced": "Li4Ca2Mg(SiN3)2",
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{
"id": "jvasp-55007",
"created_at": "2022-09-04T14:37:30.175819Z",
"updated_at": "2022-09-04T14:37:30.175839Z",
"structure_string": "Ce2 Al2 Co2\n1.0\n4.122697 -0.000000 -1.638231\n-0.462921 4.576899 -1.164964\n-0.020059 -0.055601 5.956130\nCe Al Co\n2 2 2\ndirect\n0.868654 0.670093 0.737308 Ce\n0.131347 0.329908 0.262693 Ce\n0.586036 0.815541 0.172071 Al\n0.413965 0.184460 0.827931 Al\n0.189491 0.840623 0.378984 Co\n0.810509 0.159377 0.621017 Co\n",
"nsites": 6,
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"elements": [
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"Al",
"Co"
],
"chemical_system": "Al-Ce-Co",
"density": 6.706707537582427,
"density_atomic": 0.05360607763133657,
"volume": 111.92760718781956,
"volume_molar": 11.234063423583953,
"formula_full": "Ce2 Al2 Co2",
"formula_reduced": "CeAlCo",
"formula_anonymous": "ABC",
"energy_above_hull": 1.9317364000000004,
"spacegroup": 12
},
{
"id": "jvasp-21158",
"created_at": "2022-09-04T14:37:30.400220Z",
"updated_at": "2022-09-04T14:37:30.400247Z",
"structure_string": "Ba2 Ta6 Te2 O21\n1.0\n5.728635 0.000000 0.000000\n-2.864317 8.385278 -0.986500\n0.000000 -0.015876 9.674633\nBa Ta Te O\n2 6 2 21\ndirect\n0.137648 0.275295 0.527272 Ba\n0.862351 0.724704 0.472728 Ba\n0.676651 0.353302 0.175188 Ta\n0.479129 0.958260 0.335763 Ta\n0.520870 0.041740 0.664237 Ta\n0.900233 0.800467 0.080426 Ta\n0.099766 0.199533 0.919574 Ta\n0.323348 0.646698 0.824812 Ta\n0.275259 0.550519 0.246748 Te\n0.724739 0.449480 0.753252 Te\n0.897922 0.292334 0.053849 O\n0.394411 0.292334 0.053849 O\n0.102076 0.707666 0.946151 O\n0.458908 0.436388 0.331546 O\n0.022520 0.563612 0.668454 O\n0.582102 0.164205 0.279454 O\n0.641765 0.283531 0.601819 O\n0.358234 0.716469 0.398181 O\n0.722207 -0.000000 0.500000 O\n0.277792 -0.000000 0.500000 O\n0.605587 0.707666 0.946151 O\n0.824224 0.132276 0.779828 O\n0.691947 0.867724 0.220172 O\n0.175775 0.867724 0.220172 O\n0.308051 0.132276 0.779828 O\n0.000000 0.000000 0.000000 O\n0.208952 0.417903 0.846935 O\n0.791047 0.582097 0.153064 O\n0.417897 0.835795 0.720546 O\n0.977479 0.436388 0.331546 O\n0.541091 0.563612 0.668454 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
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"Ta",
"Te",
"O"
],
"chemical_system": "Ba-O-Ta-Te",
"density": 6.97436657804172,
"density_atomic": 0.0667179093180921,
"volume": 464.6428570206057,
"volume_molar": 9.026273187440779,
"formula_full": "Ba2 Ta6 Te2 O21",
"formula_reduced": "Ba2Ta6Te2O21",
"formula_anonymous": "A2B2C6D21",
"energy_above_hull": 3.74332116688172,
"spacegroup": 12
},
{
"id": "jvasp-32759",
"created_at": "2022-09-04T14:37:30.581750Z",
"updated_at": "2022-09-04T14:37:30.581766Z",
"structure_string": "Bi8 Br8\n1.0\n4.260515 0.000012 0.482609\n2.106291 6.754354 0.453266\n-0.067624 0.079003 19.638013\nBi Br\n8 8\ndirect\n0.831462 0.340808 0.996260 Bi\n0.168538 0.659191 0.003740 Bi\n0.827814 0.839772 0.504600 Bi\n0.794873 0.257677 0.152607 Bi\n0.205128 0.742321 0.847393 Bi\n0.172186 0.160227 0.495400 Bi\n0.930107 0.791982 0.347777 Bi\n0.069893 0.208017 0.652223 Bi\n0.862545 0.460959 0.813918 Br\n0.561626 0.501642 0.375067 Br\n0.548033 0.021031 0.882864 Br\n0.451968 0.978968 0.117136 Br\n0.438374 0.498357 0.624933 Br\n0.304656 0.077781 0.312897 Br\n0.695344 0.922218 0.687104 Br\n0.137455 0.539039 0.186082 Br\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Bi",
"Br"
],
"chemical_system": "Bi-Br",
"density": 6.789006715500562,
"density_atomic": 0.028304992637510653,
"volume": 565.2713005406794,
"volume_molar": 21.27589587152647,
"formula_full": "Bi8 Br8",
"formula_reduced": "BiBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.0457414333333332,
"spacegroup": 12
},
{
"id": "jvasp-35498",
"created_at": "2022-09-04T14:37:30.646103Z",
"updated_at": "2022-09-04T14:37:30.646129Z",
"structure_string": "Si2 Ni1 Se4\n1.0\n-0.000000 3.517008 0.000000\n0.353965 0.000000 6.422996\n6.039959 -1.758503 -2.686732\nSi Ni Se\n2 1 4\ndirect\n0.266683 0.282271 0.533365 Si\n0.733318 0.717730 0.466635 Si\n0.000000 0.000000 0.000000 Ni\n0.125541 0.470521 0.251081 Se\n0.874460 0.529480 0.748919 Se\n0.378673 0.015842 0.757342 Se\n0.621329 0.984158 0.242657 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Ni",
"Se"
],
"chemical_system": "Ni-Se-Si",
"density": 5.116412341090199,
"density_atomic": 0.050076638920860665,
"volume": 139.78573943555898,
"volume_molar": 12.025848558880273,
"formula_full": "Si2 Ni1 Se4",
"formula_reduced": "Si2NiSe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.077627580952381,
"spacegroup": 12
},
{
"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": [
"Nd",
"Re",
"Si",
"C"
],
"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-35405",
"created_at": "2022-09-04T14:37:31.296752Z",
"updated_at": "2022-09-04T14:37:31.296766Z",
"structure_string": "Ti1 Cr2 Te4\n1.0\n-0.000000 3.951180 0.000000\n-0.028427 0.000000 7.035930\n6.271592 -1.975590 -3.414349\nTi Cr Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.257381 0.275043 0.514760 Cr\n0.742619 0.724957 0.485239 Cr\n0.122039 0.451370 0.244079 Te\n0.877960 0.548629 0.755920 Te\n0.367848 0.034335 0.735695 Te\n0.632152 0.965665 0.264304 Te\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ti",
"Cr",
"Te"
],
"chemical_system": "Cr-Te-Ti",
"density": 6.321312965258269,
"density_atomic": 0.04023724477450461,
"volume": 173.96817399474097,
"volume_molar": 14.966583307950023,
"formula_full": "Ti1 Cr2 Te4",
"formula_reduced": "Ti(CrTe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.7322406000000004,
"spacegroup": 12
},
{
"id": "jvasp-35411",
"created_at": "2022-09-04T14:37:31.488759Z",
"updated_at": "2022-09-04T14:37:31.488783Z",
"structure_string": "Ti2 V1 Te4\n1.0\n0.000000 3.867505 -0.000000\n0.010727 -0.000000 6.904221\n6.370492 -1.933752 -3.356082\nTi V Te\n2 1 4\ndirect\n0.251073 0.291480 0.502145 Ti\n0.748929 0.708520 0.497855 Ti\n0.000000 0.000000 0.000000 V\n0.109133 0.449409 0.218266 Te\n0.890869 0.550591 0.781734 Te\n0.367998 0.034979 0.735994 Te\n0.632004 0.965021 0.264006 Te\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ti",
"V",
"Te"
],
"chemical_system": "Te-Ti-V",
"density": 6.409003376834735,
"density_atomic": 0.04111726024781996,
"volume": 170.2448061424798,
"volume_molar": 14.646259803556086,
"formula_full": "Ti2 V1 Te4",
"formula_reduced": "Ti2VTe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.466537419047619,
"spacegroup": 12
},
{
"id": "jvasp-30644",
"created_at": "2022-09-04T14:37:31.370582Z",
"updated_at": "2022-09-04T14:37:31.370612Z",
"structure_string": "Mo3 O8\n1.0\n4.459067 -0.424794 -2.181276\n-0.889866 5.288795 -2.849075\n-0.791787 -0.061977 6.604609\nMo O\n3 8\ndirect\n0.499999 0.999998 -0.000000 Mo\n0.999999 0.708949 -0.000000 Mo\n0.999999 0.291052 -0.000000 Mo\n-0.027497 0.370867 0.741736 O\n0.027495 0.629131 0.258264 O\n0.020789 0.890897 0.781797 O\n0.979209 0.109101 0.218201 O\n0.465288 0.334127 0.211462 O\n0.465287 0.877334 0.211462 O\n0.534712 0.122664 0.788538 O\n0.534712 0.665872 0.788538 O\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "Mo-O",
"density": 4.853621827503214,
"density_atomic": 0.07732308303363407,
"volume": 142.26023547477033,
"volume_molar": 7.788283296180111,
"formula_full": "Mo3 O8",
"formula_reduced": "Mo3O8",
"formula_anonymous": "A3B8",
"energy_above_hull": 3.926616881818181,
"spacegroup": 12
},
{
"id": "jvasp-57157",
"created_at": "2022-09-04T14:37:31.428984Z",
"updated_at": "2022-09-04T14:37:31.429007Z",
"structure_string": "V2 Fe1 S4\n1.0\n3.247763 0.000260 -0.000324\n-0.000663 5.772986 -0.004516\n-1.623062 -2.633899 5.385417\nV Fe S\n2 1 4\ndirect\n0.739631 0.687447 0.479268 V\n0.260369 0.312553 0.520732 V\n0.000000 0.000000 0.000000 Fe\n0.102994 0.437567 0.206007 S\n0.897007 0.562434 0.793994 S\n0.632680 0.975048 0.265375 S\n0.367321 0.024953 0.734626 S\n",
"nsites": 7,
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"elements": [
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"Fe",
"S"
],
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"density": 4.705133803786244,
"density_atomic": 0.06935425489733436,
"volume": 100.9310821717017,
"volume_molar": 8.683159769958774,
"formula_full": "V2 Fe1 S4",
"formula_reduced": "V2FeS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.0846276999999995,
"spacegroup": 12
},
{
"id": "jvasp-35497",
"created_at": "2022-09-04T14:37:31.638062Z",
"updated_at": "2022-09-04T14:37:31.638090Z",
"structure_string": "Y2 Fe2 Si2 C1\n1.0\n-0.000000 -3.921889 -0.000000\n4.098355 -1.960945 -3.364814\n4.100721 -1.960945 3.395791\nY Fe Si C\n2 2 2 1\ndirect\n0.440345 0.825206 0.294101 Y\n0.559652 0.174794 0.705900 Y\n0.800031 0.305831 0.094106 Fe\n0.199966 0.694169 0.905895 Fe\n0.836318 0.609538 0.717822 Si\n0.163679 0.390461 0.282179 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"elements": [
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],
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"density": 5.464276666214111,
"density_atomic": 0.06439955075585761,
"volume": 108.69641042275902,
"volume_molar": 9.351215481036942,
"formula_full": "Y2 Fe2 Si2 C1",
"formula_reduced": "Y2Fe2Si2C",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 3.966372728571429,
"spacegroup": 12
},
{
"id": "jvasp-35501",
"created_at": "2022-09-04T14:37:31.672943Z",
"updated_at": "2022-09-04T14:37:31.672964Z",
"structure_string": "Ti2 Cr1 Te4\n1.0\n0.000000 3.853992 0.000000\n0.023384 0.000000 6.869829\n6.399951 -1.926996 -3.318104\nTi Cr Te\n2 1 4\ndirect\n0.251899 0.291197 0.503800 Ti\n0.748099 0.708804 0.496199 Ti\n0.000000 0.000000 0.000000 Cr\n0.109557 0.449789 0.219115 Te\n0.890441 0.550211 0.780884 Te\n0.367574 0.033917 0.735151 Te\n0.632424 0.966083 0.264848 Te\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Cr",
"Te"
],
"chemical_system": "Cr-Te-Ti",
"density": 6.438159261882523,
"density_atomic": 0.04123812438699736,
"volume": 169.74583844572584,
"volume_molar": 14.60333332206258,
"formula_full": "Ti2 Cr1 Te4",
"formula_reduced": "Ti2CrTe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.545987876190477,
"spacegroup": 12
}
]
}