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{
"id": "jvasp-119682",
"created_at": "2022-09-04T14:38:52.799609Z",
"updated_at": "2022-09-04T14:38:52.799629Z",
"structure_string": "Y2 Mg2 Ti2 S8\n1.0\n6.647544 0.000416 3.938287\n2.141239 6.118639 3.964786\n-0.011464 0.020991 7.598773\nY Mg Ti S\n2 2 2 8\ndirect\n0.500001 0.500001 0.499998 Y\n0.000002 0.499997 0.500001 Y\n0.878038 0.871957 0.871960 Mg\n0.121961 0.128045 0.128043 Mg\n0.500000 0.500003 0.999997 Ti\n0.500001 0.999997 0.500003 Ti\n0.723778 0.751889 0.751892 S\n0.267891 0.231238 0.732988 S\n0.267886 0.732991 0.231234 S\n0.727559 0.248109 0.248108 S\n0.732112 0.267011 0.768765 S\n0.272440 0.751892 0.751891 S\n0.276225 0.248110 0.248109 S\n0.732112 0.768761 0.267014 S\n",
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"volume": 308.96513256217884,
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"formula_full": "Y2 Mg2 Ti2 S8",
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{
"id": "jvasp-117019",
"created_at": "2022-09-04T14:38:49.121904Z",
"updated_at": "2022-09-04T14:38:49.121931Z",
"structure_string": "Li2 Ru2 Rh2 O8\n1.0\n5.285719 0.017280 -2.865834\n-1.737527 4.838292 -3.118343\n0.021437 -0.017280 6.012601\nLi Ru Rh O\n2 2 2 8\ndirect\n0.877686 0.627686 0.250001 Li\n0.122314 0.372314 0.750000 Li\n0.500000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.723305 0.243258 0.480047 O\n0.263212 0.243258 0.019954 O\n0.262214 0.242480 0.480267 O\n0.262214 0.781947 0.019733 O\n0.276695 0.756741 0.519954 O\n0.736788 0.756741 0.980047 O\n0.737786 0.757519 0.519733 O\n0.737786 0.218053 0.980268 O\n",
"nsites": 14,
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"elements": [
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"Ru",
"Rh",
"O"
],
"chemical_system": "Li-O-Rh-Ru",
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"density_atomic": 0.09098523976497114,
"volume": 153.87111179971777,
"volume_molar": 6.618810672539981,
"formula_full": "Li2 Ru2 Rh2 O8",
"formula_reduced": "LiRuRhO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-119461",
"created_at": "2022-09-04T14:38:50.610522Z",
"updated_at": "2022-09-04T14:38:50.610533Z",
"structure_string": "K2 La2 Cu2 Te8\n1.0\n4.484667 -0.000000 0.000000\n0.000000 4.484667 0.000000\n-0.000000 -0.000000 21.213413\nK La Cu Te\n2 2 2 8\ndirect\n-0.000000 0.500000 0.140023 K\n0.500000 0.000000 0.859977 K\n-0.000000 0.500000 0.600049 La\n0.500000 0.000000 0.399951 La\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.722102 Te\n0.500000 0.500000 0.277898 Te\n-0.000000 0.500000 0.442244 Te\n0.500000 0.000000 0.557756 Te\n-0.000000 0.500000 0.929605 Te\n0.500000 0.000000 0.070395 Te\n0.000000 0.000000 0.277898 Te\n0.500000 0.500000 0.722102 Te\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"La",
"Cu",
"Te"
],
"chemical_system": "Cu-K-La-Te",
"density": 5.853248667092858,
"density_atomic": 0.03281384230237591,
"volume": 426.64921318849395,
"volume_molar": 18.35244012117399,
"formula_full": "K2 La2 Cu2 Te8",
"formula_reduced": "KLaCuTe4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 0.5450163595238097,
"spacegroup": 129
},
{
"id": "jvasp-116848",
"created_at": "2022-09-04T14:38:50.747828Z",
"updated_at": "2022-09-04T14:38:50.747853Z",
"structure_string": "Li2 Mn1 Ni3 O8\n1.0\n4.958009 -0.008321 2.804324\n1.631790 4.681793 2.804324\n-0.011733 -0.008321 5.696134\nLi Mn Ni O\n2 1 3 8\ndirect\n0.123424 0.123424 0.123423 Li\n0.876577 0.876576 0.876574 Li\n0.500001 0.500000 0.499999 Mn\n0.500000 0.000000 0.499999 Ni\n0.000000 0.500000 0.499999 Ni\n0.500000 0.500000 -0.000001 Ni\n0.262546 0.262546 0.262545 O\n0.264809 0.264808 0.710047 O\n0.710049 0.264808 0.264807 O\n0.264809 0.710048 0.264807 O\n0.735193 0.289952 0.735190 O\n0.289952 0.735192 0.735190 O\n0.735192 0.735192 0.289950 O\n0.737455 0.737454 0.737452 O\n",
"nsites": 14,
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"elements": [
"Li",
"Mn",
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"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.672203858205343,
"density_atomic": 0.10563641243875083,
"volume": 132.53005925506375,
"volume_molar": 5.700819084036676,
"formula_full": "Li2 Mn1 Ni3 O8",
"formula_reduced": "Li2MnNi3O8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-119574",
"created_at": "2022-09-04T14:38:53.123275Z",
"updated_at": "2022-09-04T14:38:53.123301Z",
"structure_string": "Dy3 Ga8 Ir3\n1.0\n7.859456 0.004438 -2.201204\n-0.806571 3.974499 -7.083019\n-0.012994 -0.004438 8.161873\nDy Ga Ir\n3 8 3\ndirect\n0.500000 0.500000 0.000001 Dy\n0.168961 0.168961 0.000000 Dy\n0.831040 0.831040 0.000001 Dy\n0.091236 0.375426 0.715810 Ga\n0.908765 0.624575 0.284191 Ga\n0.659617 0.375426 0.284191 Ga\n0.340384 0.624574 0.715810 Ga\n0.797743 0.169751 0.627993 Ga\n0.202258 0.830250 0.372008 Ga\n0.541759 0.169751 0.372008 Ga\n0.458242 0.830250 0.627992 Ga\n0.000000 0.500000 0.500000 Ir\n0.778683 -0.000000 0.778683 Ir\n0.221318 -0.000000 0.221318 Ir\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Dy-Ga-Ir",
"density": 10.577807517853266,
"density_atomic": 0.05498461045442463,
"volume": 254.61669882346897,
"volume_molar": 10.952411429724691,
"formula_full": "Dy3 Ga8 Ir3",
"formula_reduced": "Dy3Ga8Ir3",
"formula_anonymous": "A3B3C8",
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"spacegroup": 71
},
{
"id": "jvasp-119258",
"created_at": "2022-09-04T14:38:50.248125Z",
"updated_at": "2022-09-04T14:38:50.248152Z",
"structure_string": "Co6 O8\n1.0\n4.947593 -0.188397 2.768128\n1.763539 4.501845 2.959579\n0.080384 -0.188734 5.670694\nCo O\n6 8\ndirect\n0.625002 0.625002 0.124995 Co\n0.124994 0.625003 0.625001 Co\n0.250095 0.249968 0.250024 Co\n-0.000095 0.000032 -0.000023 Co\n0.625001 0.124995 0.625002 Co\n0.625001 0.625003 0.625002 Co\n0.384939 0.845960 0.384905 O\n0.403999 0.865052 0.865824 O\n0.384162 0.384849 0.846012 O\n0.845998 0.384950 0.384176 O\n0.384868 0.384173 0.384969 O\n0.865837 0.865154 0.403987 O\n0.865060 0.404041 0.865095 O\n0.865131 0.865829 0.865032 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "Co-O",
"density": 6.200002840369752,
"density_atomic": 0.10853990207986278,
"volume": 128.98482246371398,
"volume_molar": 5.548319691286397,
"formula_full": "Co6 O8",
"formula_reduced": "Co3O4",
"formula_anonymous": "A3B4",
"energy_above_hull": 3.019203814285714,
"spacegroup": 227
},
{
"id": "jvasp-117395",
"created_at": "2022-09-04T14:38:49.813823Z",
"updated_at": "2022-09-04T14:38:49.813849Z",
"structure_string": "Mg2 Ti1 Mn3 S8\n1.0\n6.313812 0.006439 3.637580\n2.101402 5.954444 3.637077\n0.010133 0.008691 7.289411\nMg Ti Mn S\n2 1 3 8\ndirect\n0.872473 0.872437 0.872207 Mg\n0.127534 0.127558 0.127793 Mg\n0.500001 0.500004 0.499994 Ti\n0.499997 0.499999 0.000001 Mn\n0.999996 0.499994 0.500008 Mn\n0.500003 0.000002 0.499999 Mn\n0.736950 0.736982 0.736682 S\n0.261415 0.261527 0.719491 S\n0.261469 0.719275 0.261584 S\n0.719230 0.261456 0.261622 S\n0.738522 0.280721 0.738421 S\n0.280774 0.738548 0.738371 S\n0.263046 0.263016 0.263325 S\n0.738589 0.738473 0.280510 S\n",
"nsites": 14,
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"elements": [
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"Mn",
"S"
],
"chemical_system": "Mg-Mn-S-Ti",
"density": 3.142754958147125,
"density_atomic": 0.05117031296394678,
"volume": 273.5961378595441,
"volume_molar": 11.76881752558957,
"formula_full": "Mg2 Ti1 Mn3 S8",
"formula_reduced": "Mg2TiMn3S8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-119725",
"created_at": "2022-09-04T14:38:50.465405Z",
"updated_at": "2022-09-04T14:38:50.465431Z",
"structure_string": "Li7 Fe1 O5 F1\n1.0\n4.761097 -0.015977 -2.463770\n-2.759799 4.663778 -0.045167\n0.071315 0.050203 5.659814\nLi Fe O F\n7 1 5 1\ndirect\n0.525223 0.117854 0.177102 Li\n0.896726 0.768268 0.387252 Li\n0.737243 0.486312 0.686735 Li\n0.195802 0.470001 0.319421 Li\n0.129697 0.222806 0.658560 Li\n0.441182 0.931738 0.643073 Li\n0.308271 0.639868 0.970251 Li\n0.943125 0.952849 0.990227 Fe\n0.875709 0.074566 0.252772 O\n0.890199 0.231184 0.817358 O\n0.494785 0.614743 0.752452 O\n0.177795 0.809074 0.246406 O\n0.133554 0.896918 0.789890 O\n0.530382 0.441705 0.293659 F\n",
"nsites": 14,
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"O",
"F"
],
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"density_atomic": 0.1105875271654498,
"volume": 126.59655531545276,
"volume_molar": 5.445587684577019,
"formula_full": "Li7 Fe1 O5 F1",
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"formula_anonymous": "ABC5D7",
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"spacegroup": 1
},
{
"id": "jvasp-119739",
"created_at": "2022-09-04T14:38:53.333089Z",
"updated_at": "2022-09-04T14:38:53.333119Z",
"structure_string": "Li2 Fe3 Co1 O8\n1.0\n5.027459 0.031960 2.839257\n-1.622788 4.598006 2.821706\n-0.018435 0.006670 5.602276\nLi Fe Co O\n2 3 1 8\ndirect\n0.500000 0.500000 0.500001 Li\n0.500000 0.000000 0.500001 Li\n-0.000000 0.500000 0.000000 Fe\n-0.000000 0.500000 0.500001 Fe\n-0.000000 0.000000 0.500001 Fe\n0.000000 0.000000 0.000000 Co\n0.205414 0.735310 0.027147 O\n0.205414 0.237543 0.027147 O\n0.215861 0.738940 0.522122 O\n0.215021 0.237598 0.524805 O\n0.784978 0.762403 0.475197 O\n0.784138 0.261061 0.477879 O\n0.794585 0.762458 0.972855 O\n0.794585 0.264691 0.972855 O\n",
"nsites": 14,
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],
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"density": 4.708345795647035,
"density_atomic": 0.10776855128897432,
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"formula_full": "Li2 Fe3 Co1 O8",
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"spacegroup": 12
},
{
"id": "jvasp-121961",
"created_at": "2022-09-04T14:38:50.271273Z",
"updated_at": "2022-09-04T14:38:50.271298Z",
"structure_string": "Ba1 Ca2 Mg1 Si2 O8\n1.0\n5.448987 0.000000 0.000000\n-2.724495 4.718961 0.000000\n-0.000000 -0.000000 6.838021\nBa Ca Mg Si O\n1 2 1 2 8\ndirect\n0.000000 0.000000 0.500000 Ba\n0.333334 0.666667 0.841093 Ca\n0.666667 0.333333 0.158907 Ca\n0.000000 0.000000 0.000000 Mg\n0.333334 0.666667 0.272792 Si\n0.666667 0.333333 0.727208 Si\n0.333334 0.666667 0.509306 O\n0.666667 0.333333 0.490693 O\n0.646131 0.886572 0.174615 O\n0.113428 0.759557 0.174615 O\n0.240443 0.353870 0.174615 O\n0.353871 0.113427 0.825384 O\n0.886573 0.240443 0.825384 O\n0.759558 0.646130 0.825384 O\n",
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],
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"volume": 175.82984372516287,
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"formula_full": "Ba1 Ca2 Mg1 Si2 O8",
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},
{
"id": "jvasp-121317",
"created_at": "2022-09-04T14:38:53.861263Z",
"updated_at": "2022-09-04T14:38:53.861281Z",
"structure_string": "Mn4 Ni2 O8\n1.0\n4.945751 -0.292182 -3.054218\n-1.631687 4.645050 -3.104058\n0.175405 0.292182 5.810158\nMn Ni O\n4 2 8\ndirect\n0.500000 0.500000 -0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.499999 0.500000 0.499999 Mn\n-0.000001 0.500000 0.499999 Mn\n0.874993 0.124994 0.750000 Ni\n0.125005 0.875006 0.249999 Ni\n0.716800 0.738758 0.978042 O\n0.738750 0.260716 0.021965 O\n0.739285 0.261242 0.478043 O\n0.738749 0.716784 0.478034 O\n0.260714 0.738758 0.521956 O\n0.261249 0.283215 0.521965 O\n0.283199 0.261242 0.021957 O\n0.261248 0.739284 0.978033 O\n",
"nsites": 14,
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],
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"density": 5.544776986538232,
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"volume": 139.29748283405206,
"volume_molar": 5.991921779573895,
"formula_full": "Mn4 Ni2 O8",
"formula_reduced": "Mn2NiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.89880441182266,
"spacegroup": 227
},
{
"id": "jvasp-117085",
"created_at": "2022-09-04T14:38:50.200986Z",
"updated_at": "2022-09-04T14:38:50.201003Z",
"structure_string": "Li2 V2 Ni2 O8\n1.0\n4.668330 0.000000 2.028107\n-0.000000 6.159700 0.000000\n-0.003284 -0.000000 5.089843\nLi V Ni O\n2 2 2 8\ndirect\n0.335428 0.750000 0.335427 Li\n0.664573 0.250000 0.664572 Li\n0.352307 0.250000 0.352306 V\n0.647694 0.750000 0.647693 V\n0.000000 0.500000 -0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.234783 0.025708 0.234783 O\n0.234783 0.474292 0.234783 O\n0.765218 0.974292 0.765217 O\n0.765218 0.525708 0.765217 O\n0.731904 0.250000 0.233935 O\n0.766066 0.750000 0.268097 O\n0.233935 0.250000 0.731903 O\n0.268098 0.750000 0.766065 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.096244735905304,
"density_atomic": 0.09562706419761978,
"volume": 146.4020684674378,
"volume_molar": 6.2975275990433435,
"formula_full": "Li2 V2 Ni2 O8",
"formula_reduced": "LiVNiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
}
]
}