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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density&page=1531",
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"results": [
{
"id": "jvasp-89269",
"created_at": "2022-09-04T14:35:52.193165Z",
"updated_at": "2022-09-04T14:35:52.193199Z",
"structure_string": "Eu4 Sb4 O16\n1.0\n5.454591 0.000000 0.000000\n0.000000 7.516034 -1.236631\n0.000000 0.052433 7.658335\nEu Sb O\n4 4 16\ndirect\n0.773812 0.393976 0.145436 Eu\n0.273813 0.106024 0.854563 Eu\n0.226187 0.606023 0.854563 Eu\n0.726187 0.893975 0.145436 Eu\n0.270000 0.193811 0.337085 Sb\n0.770000 0.306188 0.662915 Sb\n0.730000 0.806188 0.662915 Sb\n0.230000 0.693811 0.337085 Sb\n0.980542 0.327677 0.883887 O\n0.480542 0.172322 0.116113 O\n0.376194 0.939570 0.331578 O\n0.876194 0.560428 0.668422 O\n0.623806 0.060429 0.668422 O\n0.123806 0.439571 0.331578 O\n0.405144 0.693080 0.566992 O\n0.501443 0.622988 0.172497 O\n0.594856 0.306919 0.433007 O\n0.094856 0.193080 0.566992 O\n0.519457 0.827677 0.883887 O\n0.001444 0.877011 0.827502 O\n0.498556 0.377011 0.827502 O\n0.998556 0.122988 0.172497 O\n0.905144 0.806919 0.433007 O\n0.019458 0.672322 0.116113 O\n",
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"formula_full": "Eu4 Sb4 O16",
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{
"id": "jvasp-103533",
"created_at": "2022-09-04T14:38:40.318633Z",
"updated_at": "2022-09-04T14:38:40.318666Z",
"structure_string": "Mn1 Fe2 N2\n1.0\n2.895591 -0.000042 0.000142\n-1.447501 2.507760 -0.000065\n0.000020 0.000024 6.237555\nMn Fe N\n1 2 2\ndirect\n0.000002 0.000001 0.499999 Mn\n0.666797 0.333370 0.166332 Fe\n0.333201 0.666648 0.833668 Fe\n0.666577 0.333309 0.705144 N\n0.333422 0.666706 0.294856 N\n",
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],
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"density_atomic": 0.11039160900529785,
"volume": 45.29329760706761,
"volume_molar": 5.4552522734866455,
"formula_full": "Mn1 Fe2 N2",
"formula_reduced": "Mn(FeN)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-23478",
"created_at": "2022-09-04T14:37:31.672969Z",
"updated_at": "2022-09-04T14:37:31.672988Z",
"structure_string": "Ta6 Pb2 S12\n1.0\n2.908751 -5.038103 -0.000000\n2.908751 5.038103 -0.000000\n-0.000000 -0.000000 14.965326\nTa Pb S\n6 2 12\ndirect\n0.000000 0.000000 0.750000 Ta\n0.000000 0.000000 0.250000 Ta\n0.333333 0.666667 0.750000 Ta\n0.666667 0.333333 0.250000 Ta\n0.666667 0.333333 0.750000 Ta\n0.333333 0.666667 0.250000 Ta\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.662701 0.662701 0.854396 S\n0.662701 0.000000 0.354396 S\n0.337299 0.337299 0.354396 S\n0.337299 0.337299 0.145605 S\n0.000000 0.662701 0.145605 S\n0.662701 0.662701 0.645605 S\n0.662701 0.000000 0.145605 S\n0.337299 0.000000 0.645605 S\n0.000000 0.337299 0.854396 S\n0.000000 0.337299 0.645605 S\n0.337299 0.000000 0.854396 S\n0.000000 0.662701 0.354396 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ta",
"Pb",
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],
"chemical_system": "Pb-S-Ta",
"density": 7.13575791279533,
"density_atomic": 0.04559741585093213,
"volume": 438.6213478716502,
"volume_molar": 13.20719748612002,
"formula_full": "Ta6 Pb2 S12",
"formula_reduced": "Ta3PbS6",
"formula_anonymous": "AB3C6",
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"spacegroup": 193
},
{
"id": "jvasp-111115",
"created_at": "2022-09-04T14:38:38.289243Z",
"updated_at": "2022-09-04T14:38:38.289258Z",
"structure_string": "Pm1 Se1\n1.0\n3.631064 -0.000000 2.096396\n1.210355 3.423400 2.096396\n0.000000 -0.000000 4.192792\nPm Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Pm\n0.499999 0.500000 0.500001 Se\n",
"nsites": 2,
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"elements": [
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],
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"density": 7.1355045628997615,
"density_atomic": 0.03837382826063092,
"volume": 52.1188552368613,
"volume_molar": 15.693354124322097,
"formula_full": "Pm1 Se1",
"formula_reduced": "PmSe",
"formula_anonymous": "AB",
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"spacegroup": 225
},
{
"id": "jvasp-100614",
"created_at": "2022-09-04T14:36:38.301546Z",
"updated_at": "2022-09-04T14:36:38.301565Z",
"structure_string": "Pm1 Nd1 Zn2\n1.0\n4.478061 -0.000000 2.585410\n1.492687 4.221956 2.585410\n-0.000000 -0.000000 5.170819\nPm Nd Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Nd\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750001 0.750000 Zn\n",
"nsites": 4,
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"elements": [
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"Nd",
"Zn"
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"volume": 97.76041670138322,
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"formula_full": "Pm1 Nd1 Zn2",
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"spacegroup": 225
},
{
"id": "jvasp-19782",
"created_at": "2022-09-04T14:38:30.819649Z",
"updated_at": "2022-09-04T14:38:30.819663Z",
"structure_string": "Sn1 Sb1\n1.0\n3.825081 -0.000000 -0.000000\n-0.000000 3.825081 -0.000000\n0.000000 0.000000 3.825081\nSn Sb\n1 1\ndirect\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 2,
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"elements": [
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"density_atomic": 0.035736176712014324,
"volume": 55.965695942163,
"volume_molar": 16.851664934753323,
"formula_full": "Sn1 Sb1",
"formula_reduced": "SnSb",
"formula_anonymous": "AB",
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"spacegroup": 221
},
{
"id": "jvasp-15908",
"created_at": "2022-09-04T14:37:54.864274Z",
"updated_at": "2022-09-04T14:37:54.864316Z",
"structure_string": "La1 Sb1\n1.0\n4.186919 -0.000000 0.000000\n0.000000 4.186919 -0.000000\n-0.000000 -0.000000 3.460666\nLa Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500001 Sb\n",
"nsites": 2,
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"elements": [
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"Sb"
],
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"density": 7.134832758304414,
"density_atomic": 0.03296713383971932,
"volume": 60.66648103907561,
"volume_molar": 18.26710441155922,
"formula_full": "La1 Sb1",
"formula_reduced": "LaSb",
"formula_anonymous": "AB",
"energy_above_hull": 0.6214155500000003,
"spacegroup": 123
},
{
"id": "jvasp-72165",
"created_at": "2022-09-04T14:36:04.193966Z",
"updated_at": "2022-09-04T14:36:04.193991Z",
"structure_string": "Be1 Ge2 Pd1\n1.0\n-1.951481 1.951481 3.983298\n1.951481 -1.951481 3.983298\n1.951481 1.951481 -3.983298\nBe Ge Pd\n1 2 1\ndirect\n0.750000 0.250000 0.500000 Be\n0.000000 0.000000 0.000000 Ge\n0.250000 0.750000 0.500000 Ge\n0.500000 0.500000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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"Ge",
"Pd"
],
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"density_atomic": 0.06592172257949876,
"volume": 60.67802605091474,
"volume_molar": 9.135290347938886,
"formula_full": "Be1 Ge2 Pd1",
"formula_reduced": "BeGe2Pd",
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"spacegroup": 119
},
{
"id": "jvasp-106469",
"created_at": "2022-09-04T14:36:51.346446Z",
"updated_at": "2022-09-04T14:36:51.346467Z",
"structure_string": "Ta1 Ti1 O4\n1.0\n4.752623 0.004130 0.000000\n-0.089172 4.751789 0.000000\n0.000000 -0.000000 3.017620\nTa Ti O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Ti\n0.201171 0.798829 0.500000 O\n0.798828 0.201171 0.500000 O\n0.301400 0.301400 -0.000000 O\n0.698600 0.698601 -0.000000 O\n",
"nsites": 6,
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"elements": [
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"Ti",
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"density": 7.134713451880928,
"density_atomic": 0.08804183900428149,
"volume": 68.1494170028436,
"volume_molar": 6.840089698384359,
"formula_full": "Ta1 Ti1 O4",
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"spacegroup": 65
},
{
"id": "jvasp-111004",
"created_at": "2022-09-04T14:38:48.776494Z",
"updated_at": "2022-09-04T14:38:48.776514Z",
"structure_string": "Sn1 Te1 Pb4 S4\n1.0\n4.287780 0.014184 17.171311\n2.123450 3.725080 17.171311\n0.024319 0.014184 17.698542\nSn Te Pb S\n1 1 4 4\ndirect\n0.594411 0.594409 0.594411 Sn\n0.298321 0.298320 0.298321 Te\n0.004546 0.004546 0.004546 Pb\n0.402434 0.402432 0.402433 Pb\n0.800438 0.800435 0.800437 Pb\n0.198373 0.198372 0.198373 Pb\n0.703195 0.703193 0.703194 S\n0.101288 0.101288 0.101288 S\n0.499406 0.499405 0.499406 S\n0.897591 0.897588 0.897590 S\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Pb-S-Sn-Te",
"density": 7.134619583185732,
"density_atomic": 0.03570446613580615,
"volume": 280.0770066681244,
"volume_molar": 16.866631577949036,
"formula_full": "Sn1 Te1 Pb4 S4",
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"formula_anonymous": "ABC4D4",
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"spacegroup": 160
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{
"id": "jvasp-96069",
"created_at": "2022-09-04T14:35:56.048133Z",
"updated_at": "2022-09-04T14:35:56.048157Z",
"structure_string": "Ba4 Pt8 S12\n1.0\n6.830992 0.000000 0.000000\n0.000000 6.830992 0.000000\n0.000000 0.000000 12.443571\nBa Pt S\n4 8 12\ndirect\n0.325283 0.325283 0.500000 Ba\n0.825283 0.174717 0.250000 Ba\n0.174717 0.825283 0.750000 Ba\n0.674717 0.674717 0.000000 Ba\n0.250215 0.992612 0.124744 Pt\n0.492612 0.249785 0.874744 Pt\n0.750215 0.507388 0.625256 Pt\n0.249785 0.492612 0.125256 Pt\n0.007388 0.749785 0.375256 Pt\n0.992612 0.250215 0.875256 Pt\n0.749785 0.007388 0.624744 Pt\n0.507388 0.750215 0.374744 Pt\n0.257132 0.840068 0.496467 S\n0.743517 0.256483 0.750000 S\n0.756483 0.756483 0.500000 S\n0.243517 0.243517 0.000000 S\n0.757132 0.659932 0.253533 S\n0.242868 0.340068 0.753533 S\n0.659932 0.757132 0.746467 S\n0.340068 0.242868 0.246467 S\n0.840068 0.257132 0.503533 S\n0.742868 0.159932 0.996467 S\n0.256483 0.743517 0.250000 S\n0.159932 0.742868 0.003533 S\n",
"nsites": 24,
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],
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"volume": 580.6475308135914,
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"formula_full": "Ba4 Pt8 S12",
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"spacegroup": 92
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{
"id": "jvasp-23797",
"created_at": "2022-09-04T14:37:35.637114Z",
"updated_at": "2022-09-04T14:37:35.637133Z",
"structure_string": "Ba2 Mg1 Re1 O6\n1.0\n4.989968 0.000000 2.880959\n1.663323 4.704587 2.880959\n0.000000 0.000000 5.761919\nBa Mg Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Re\n0.260281 0.739719 0.739719 O\n0.260281 0.739719 0.260282 O\n0.739719 0.260282 0.739719 O\n0.260281 0.260282 0.739719 O\n0.739719 0.260282 0.260281 O\n0.739718 0.739719 0.260282 O\n",
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"formula_full": "Ba2 Mg1 Re1 O6",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.134329999,
"spacegroup": 225
}
]
}