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"results": [
{
"id": "jvasp-107324",
"created_at": "2022-09-04T14:36:59.035903Z",
"updated_at": "2022-09-04T14:36:59.035930Z",
"structure_string": "La1 Ce1 Mn2 O6\n1.0\n4.794421 -0.001627 2.635776\n1.558045 4.534200 2.635776\n-0.002281 -0.001627 5.471177\nLa Ce Mn O\n1 1 2 6\ndirect\n0.500001 0.499999 0.500001 La\n0.000000 0.000000 0.000000 Ce\n0.750153 0.750151 0.750153 Mn\n0.249849 0.249848 0.249849 Mn\n0.065996 0.934005 0.500001 O\n0.500000 0.065994 0.934006 O\n0.934006 0.499999 0.065996 O\n0.000001 0.422861 0.577139 O\n0.577138 -0.000001 0.422863 O\n0.422862 0.577138 0.000001 O\n",
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"formula_full": "La1 Ce1 Mn2 O6",
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{
"id": "jvasp-48594",
"created_at": "2022-09-04T14:36:59.038680Z",
"updated_at": "2022-09-04T14:36:59.038702Z",
"structure_string": "Li5 Mn1 O1 F5\n1.0\n3.223243 -0.000060 0.000051\n-1.611673 2.791500 -0.000000\n0.000184 0.000106 14.643029\nLi Mn O F\n5 1 1 5\ndirect\n0.333387 0.666744 0.338543 Li\n0.333362 0.666732 0.657778 Li\n0.666664 0.333382 0.178831 Li\n0.666713 0.333408 0.498187 Li\n0.666607 0.333355 0.818785 Li\n0.333230 0.666666 0.991820 Mn\n0.666583 0.333343 0.952937 O\n0.333402 0.666752 0.465728 F\n0.333348 0.666725 0.146933 F\n0.333301 0.666702 0.785066 F\n0.666710 0.333406 0.306040 F\n0.666691 0.333397 0.625353 F\n",
"nsites": 12,
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"volume": 131.7519146570089,
"volume_molar": 6.611904795533457,
"formula_full": "Li5 Mn1 O1 F5",
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"formula_anonymous": "ABC5D5",
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"spacegroup": 156
},
{
"id": "jvasp-103976",
"created_at": "2022-09-04T14:37:03.877780Z",
"updated_at": "2022-09-04T14:37:03.877806Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n4.039981 -0.081997 -0.350977\n-0.866040 4.009591 0.038974\n-0.276020 0.092723 12.573411\nCd H C O\n1 12 8 4\ndirect\n0.100152 0.635724 0.176907 Cd\n0.704940 0.802351 0.545057 H\n0.187301 0.846526 0.936410 H\n0.614780 0.962891 0.904167 H\n0.948549 0.831818 0.743923 H\n0.365193 0.925842 0.705902 H\n0.835183 0.345680 0.647897 H\n0.124115 0.897686 0.507856 H\n0.076274 0.373895 0.845928 H\n0.495483 0.469130 0.808753 H\n0.585432 0.308510 0.449649 H\n0.012890 0.425014 0.417390 H\n0.251825 0.439713 0.609871 H\n0.500988 0.266644 0.022988 C\n0.395397 0.059915 0.921538 C\n0.282296 0.260877 0.825419 C\n0.159326 0.041114 0.725630 C\n0.918075 0.010645 0.528382 C\n0.804858 0.211574 0.432268 C\n0.699315 0.004821 0.330822 C\n0.041051 0.230414 0.628168 C\n0.326281 0.194023 0.102703 O\n0.439577 0.759090 0.329569 O\n0.874061 0.077429 0.251116 O\n0.760741 0.512360 0.024238 O\n",
"nsites": 25,
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"elements": [
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"O"
],
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"density": 2.334775745777662,
"density_atomic": 0.12351430022084804,
"volume": 202.40571298464303,
"volume_molar": 4.875662776886721,
"formula_full": "Cd1 H12 C8 O4",
"formula_reduced": "CdH12(C2O)4",
"formula_anonymous": "AB4C8D12",
"energy_above_hull": 4.42212095,
"spacegroup": 2
},
{
"id": "jvasp-55617",
"created_at": "2022-09-04T14:36:44.625828Z",
"updated_at": "2022-09-04T14:36:44.625848Z",
"structure_string": "Lu4 Se4 Cl4 O12\n1.0\n6.804044 0.000000 0.000000\n-0.000000 7.051703 0.000000\n0.000000 0.000000 8.698801\nLu Se Cl O\n4 4 4 12\ndirect\n0.250000 0.599609 0.960959 Lu\n0.750000 0.400390 0.039041 Lu\n0.250000 0.099609 0.539041 Lu\n0.750000 0.900390 0.460959 Lu\n0.250000 0.698202 0.366775 Se\n0.250000 0.198202 0.133225 Se\n0.750000 0.801797 0.866775 Se\n0.750000 0.301798 0.633225 Se\n0.750000 0.057166 0.182285 Cl\n0.250000 0.442834 0.682285 Cl\n0.250000 0.942833 0.817715 Cl\n0.750000 0.557166 0.317715 Cl\n0.250000 0.249126 0.323978 O\n0.929933 0.145185 0.564894 O\n0.429933 0.854815 0.435106 O\n0.570066 0.645185 0.935106 O\n0.070067 0.354815 0.064894 O\n0.070067 0.854815 0.435106 O\n0.570066 0.145185 0.564894 O\n0.429933 0.354815 0.064894 O\n0.750000 0.750874 0.676022 O\n0.250000 0.749126 0.176022 O\n0.750000 0.250874 0.823978 O\n0.929933 0.645185 0.935106 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Lu-O-Se",
"density": 5.3691505769515055,
"density_atomic": 0.05750302873252222,
"volume": 417.3693199994216,
"volume_molar": 10.472736641425,
"formula_full": "Lu4 Se4 Cl4 O12",
"formula_reduced": "LuSeClO3",
"formula_anonymous": "ABCD3",
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"spacegroup": 62
},
{
"id": "jvasp-12566",
"created_at": "2022-09-04T14:37:04.977102Z",
"updated_at": "2022-09-04T14:37:04.977123Z",
"structure_string": "Sn1 H8 N2 Cl6\n1.0\n6.116390 0.000000 3.531299\n2.038797 5.766587 3.531299\n0.000000 0.000000 7.062599\nSn H N Cl\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.309946 0.309946 0.309946 H\n0.690054 0.690055 0.929837 H\n0.929838 0.690055 0.690054 H\n0.690054 0.690055 0.690054 H\n0.070163 0.309946 0.309946 H\n0.309946 0.070163 0.309946 H\n0.309946 0.309946 0.070163 H\n0.690055 0.929838 0.690054 H\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n0.247234 0.752766 0.247234 Cl\n0.752766 0.247234 0.752766 Cl\n0.247234 0.752766 0.752766 Cl\n0.752766 0.247234 0.247234 Cl\n0.752766 0.752766 0.247234 Cl\n0.247234 0.247234 0.752766 Cl\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Sn",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Sn",
"density": 2.4498172499065416,
"density_atomic": 0.06824492402586019,
"volume": 249.10277566662916,
"volume_molar": 8.824305757477315,
"formula_full": "Sn1 H8 N2 Cl6",
"formula_reduced": "SnH8(NCl3)2",
"formula_anonymous": "AB2C6D8",
"energy_above_hull": 2.3083748591176474,
"spacegroup": 225
},
{
"id": "jvasp-12132",
"created_at": "2022-09-04T14:37:04.979469Z",
"updated_at": "2022-09-04T14:37:04.979495Z",
"structure_string": "Mn4 Sb4 Se8 Br4\n1.0\n3.985118 -0.000000 0.000000\n-0.000000 9.939904 0.000000\n0.000000 0.000000 12.891269\nMn Sb Se Br\n4 4 8 4\ndirect\n0.750000 0.493849 0.762879 Mn\n0.750000 0.993849 0.737121 Mn\n0.250000 0.006151 0.262879 Mn\n0.250000 0.506150 0.237121 Mn\n0.250000 0.810182 0.964222 Sb\n0.750000 0.689817 0.464222 Sb\n0.250000 0.310182 0.535778 Sb\n0.750000 0.189818 0.035778 Sb\n0.750000 0.444791 0.381322 Se\n0.250000 0.055209 0.881322 Se\n0.250000 0.749018 0.322197 Se\n0.750000 0.944791 0.118678 Se\n0.750000 0.250981 0.677803 Se\n0.750000 0.750981 0.822197 Se\n0.250000 0.555208 0.618678 Se\n0.250000 0.249019 0.177803 Se\n0.250000 0.931470 0.610655 Br\n0.250000 0.431470 0.889345 Br\n0.750000 0.068530 0.389345 Br\n0.750000 0.568530 0.110655 Br\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Sb",
"Se",
"Br"
],
"chemical_system": "Br-Mn-Sb-Se",
"density": 5.391848420955235,
"density_atomic": 0.03916615599876873,
"volume": 510.64495582943454,
"volume_molar": 15.375879011944185,
"formula_full": "Mn4 Sb4 Se8 Br4",
"formula_reduced": "MnSbSe2Br",
"formula_anonymous": "ABCD2",
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"spacegroup": 62
},
{
"id": "jvasp-104734",
"created_at": "2022-09-04T14:36:51.423422Z",
"updated_at": "2022-09-04T14:36:51.423449Z",
"structure_string": "La1 Ce1 Ge4 Pt4\n1.0\n4.443995 0.000000 0.000000\n0.000000 4.458097 -0.013250\n0.000000 -0.055995 9.923143\nLa Ce Ge Pt\n1 1 4 4\ndirect\n0.499999 0.750092 0.748487 La\n-0.000000 0.244091 0.251554 Ce\n0.499999 0.246750 0.497374 Ge\n-0.000000 0.748830 0.497740 Ge\n-0.000000 0.270193 0.872955 Ge\n0.499999 0.719205 0.127618 Ge\n-0.000000 0.250799 0.621529 Pt\n0.499999 0.745099 0.375216 Pt\n0.499999 0.216115 0.001744 Pt\n-0.000000 0.776825 0.005781 Pt\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ce",
"Ge",
"Pt"
],
"chemical_system": "Ce-Ge-La-Pt",
"density": 11.402268768778947,
"density_atomic": 0.050866863388817574,
"volume": 196.5916381271972,
"volume_molar": 11.839025170409643,
"formula_full": "La1 Ce1 Ge4 Pt4",
"formula_reduced": "LaCe(GePt)4",
"formula_anonymous": "ABC4D4",
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"spacegroup": 6
},
{
"id": "jvasp-47837",
"created_at": "2022-09-04T14:37:04.983581Z",
"updated_at": "2022-09-04T14:37:04.983604Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.566021 0.000000 0.000000\n0.000000 5.566021 0.000000\n0.000000 0.000000 7.837684\nLi Fe Si O\n4 4 4 16\ndirect\n0.768485 0.000000 0.750000 Li\n0.231515 0.000000 0.250000 Li\n0.000000 0.768485 0.500000 Li\n0.000000 0.231515 0.000000 Li\n0.500000 0.753926 0.500000 Fe\n0.753926 0.500000 0.750000 Fe\n0.246073 0.500000 0.250000 Fe\n0.500000 0.246073 0.000000 Fe\n0.251568 0.251568 0.625000 Si\n0.748432 0.251568 0.375000 Si\n0.251568 0.748432 0.874999 Si\n0.748432 0.748432 0.125000 Si\n0.004306 0.262215 0.739460 O\n0.995694 0.262215 0.260539 O\n0.497107 0.260209 0.752703 O\n0.502893 0.260209 0.247296 O\n0.260209 0.502893 0.002703 O\n0.739791 0.502893 -0.002703 O\n0.260209 0.497107 0.497296 O\n0.262215 0.004306 0.510539 O\n0.497107 0.739791 0.747296 O\n0.502893 0.739791 0.252703 O\n0.995694 0.737785 0.239460 O\n0.004306 0.737785 0.760539 O\n0.737785 0.995694 0.010540 O\n0.737785 0.004306 0.489460 O\n0.739791 0.497107 0.502703 O\n0.262215 0.995694 0.989460 O\n",
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],
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"volume": 242.81607277002448,
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"formula_full": "Li4 Fe4 Si4 O16",
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"spacegroup": 95
},
{
"id": "jvasp-12571",
"created_at": "2022-09-04T14:36:51.371920Z",
"updated_at": "2022-09-04T14:36:51.371957Z",
"structure_string": "Hg4 H4 O4 F4\n1.0\n4.977508 0.000000 0.000000\n0.000000 6.042031 0.000000\n0.000000 0.000000 6.974640\nHg H O F\n4 4 4 4\ndirect\n0.254195 0.493287 0.140761 Hg\n0.754195 0.006713 0.859239 Hg\n0.745805 -0.006713 0.359239 Hg\n0.245805 0.506713 0.640761 Hg\n0.643752 0.509162 0.394131 H\n0.143751 0.990838 0.605869 H\n0.356249 0.009162 0.105869 H\n0.856249 0.490838 0.894131 H\n0.465924 0.598218 0.390657 O\n0.034076 0.401782 0.890657 O\n0.534076 0.098218 0.109343 O\n0.965924 0.901782 0.609343 O\n0.399347 0.107994 0.608302 F\n0.600654 0.607994 0.891698 F\n0.899347 0.392006 0.391698 F\n0.100654 0.892005 0.108302 F\n",
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"density_atomic": 0.0762786978449445,
"volume": 209.75712029751736,
"volume_molar": 7.894918149024391,
"formula_full": "Hg4 H4 O4 F4",
"formula_reduced": "HgHOF",
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"spacegroup": 19
},
{
"id": "jvasp-100331",
"created_at": "2022-09-04T14:36:44.100290Z",
"updated_at": "2022-09-04T14:36:44.100317Z",
"structure_string": "Ti1 Bi2 O4 F2\n1.0\n3.738627 -0.025882 -7.283432\n-0.241338 3.730919 -7.283432\n0.024431 0.025882 8.186887\nTi Bi O F\n1 2 4 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.666897 0.666898 0.000001 Bi\n0.333103 0.333103 0.000000 Bi\n0.750000 0.250000 0.500001 O\n0.250000 0.750000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500001 O\n0.871728 0.871729 0.000001 F\n0.128272 0.128272 0.000000 F\n",
"nsites": 9,
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"elements": [
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],
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"density_atomic": 0.07787991655152741,
"volume": 115.5625275233232,
"volume_molar": 7.732597859186961,
"formula_full": "Ti1 Bi2 O4 F2",
"formula_reduced": "TiBi2(O2F)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 139
},
{
"id": "jvasp-104708",
"created_at": "2022-09-04T14:36:58.121951Z",
"updated_at": "2022-09-04T14:36:58.121983Z",
"structure_string": "Nd1 Mn1 Fe1 Ge2\n1.0\n3.745922 -0.058048 -4.747929\n-0.496329 3.713349 -4.747929\n0.051605 0.058048 6.047487\nNd Mn Fe Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500001 Mn\n0.750000 0.250000 0.500000 Fe\n0.626976 0.626976 -0.000001 Ge\n0.373023 0.373023 -0.000000 Ge\n",
"nsites": 5,
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"elements": [
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],
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"density_atomic": 0.05811314464487589,
"volume": 86.03905416845953,
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"formula_full": "Nd1 Mn1 Fe1 Ge2",
"formula_reduced": "NdMnFeGe2",
"formula_anonymous": "ABCD2",
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"spacegroup": 119
},
{
"id": "jvasp-43169",
"created_at": "2022-09-04T14:36:58.107208Z",
"updated_at": "2022-09-04T14:36:58.107237Z",
"structure_string": "Li2 Co1 Sn1 O4\n1.0\n0.000000 5.226168 0.026089\n3.061061 0.000000 0.000000\n0.000000 -1.832365 -5.029727\nLi Co Sn O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000001 0.500000 0.500000 Li\n0.500001 0.000000 0.500000 Co\n0.500000 0.500000 -0.000000 Sn\n0.745238 0.000000 0.240029 O\n0.727897 0.500000 0.751747 O\n0.254763 0.000000 0.759972 O\n0.272105 0.500000 0.248253 O\n",
"nsites": 8,
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"elements": [
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],
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"density_atomic": 0.09960491246287403,
"volume": 80.31732373623498,
"volume_molar": 6.046027862576202,
"formula_full": "Li2 Co1 Sn1 O4",
"formula_reduced": "Li2CoSnO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.934338325,
"spacegroup": 10
}
]
}