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{
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"results": [
{
"id": "jvasp-100427",
"created_at": "2022-09-04T14:36:47.943911Z",
"updated_at": "2022-09-04T14:36:47.943928Z",
"structure_string": "Bi1 Pb1 I1 O2\n1.0\n3.904522 -0.006344 -6.373370\n-0.315814 3.891734 -6.373370\n0.005860 0.006344 7.474296\nBi Pb I O\n1 1 1 2\ndirect\n0.335408 0.335408 0.000000 Bi\n0.660194 0.660193 0.000000 Pb\n0.991561 0.991560 0.000000 I\n0.756418 0.256418 0.500000 O\n0.256419 0.756417 0.500000 O\n",
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],
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"spacegroup": 107
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{
"id": "jvasp-101144",
"created_at": "2022-09-04T14:36:51.149738Z",
"updated_at": "2022-09-04T14:36:51.149764Z",
"structure_string": "Na1 Li1 Mn1 S2\n1.0\n3.761231 0.000000 0.000000\n-1.880616 3.257321 0.000000\n-0.000000 -0.000000 6.631902\nNa Li Mn S\n1 1 1 2\ndirect\n0.666666 0.333333 0.983732 Na\n0.000000 0.000000 0.639081 Li\n0.333332 0.666666 0.372197 Mn\n0.000000 0.000000 0.283998 S\n0.333332 0.666666 0.720990 S\n",
"nsites": 5,
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"elements": [
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"Li",
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],
"chemical_system": "Li-Mn-Na-S",
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"volume": 81.25099089070666,
"volume_molar": 9.786098080666267,
"formula_full": "Na1 Li1 Mn1 S2",
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{
"id": "jvasp-103106",
"created_at": "2022-09-04T14:36:33.226729Z",
"updated_at": "2022-09-04T14:36:33.226756Z",
"structure_string": "Dy1 Mn2 Si1 Ge1\n1.0\n3.696509 0.003197 -4.677054\n-0.443796 3.669773 -4.677054\n-0.002831 -0.003197 5.961460\nDy Mn Si Ge\n1 2 1 1\ndirect\n0.997431 0.997431 0.000000 Dy\n0.753862 0.253862 0.500001 Mn\n0.253861 0.753861 0.499999 Mn\n0.377289 0.377289 0.000000 Si\n0.617554 0.617555 0.000000 Ge\n",
"nsites": 5,
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"elements": [
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"Si",
"Ge"
],
"chemical_system": "Dy-Ge-Mn-Si",
"density": 7.670800759635047,
"density_atomic": 0.0619062517696602,
"volume": 80.76728693903034,
"volume_molar": 9.727839415003004,
"formula_full": "Dy1 Mn2 Si1 Ge1",
"formula_reduced": "DyMn2SiGe",
"formula_anonymous": "ABCD2",
"energy_above_hull": 2.841443106551724,
"spacegroup": 107
},
{
"id": "jvasp-111242",
"created_at": "2022-09-04T14:38:49.106289Z",
"updated_at": "2022-09-04T14:38:49.106309Z",
"structure_string": "Li2 H4 I2 O2\n1.0\n4.344073 -0.000000 0.000000\n0.000000 5.566190 0.000000\n-0.000000 0.000000 6.320242\nLi H I O\n2 4 2 2\ndirect\n0.500000 -0.000000 0.500000 Li\n0.500000 0.000000 -0.000000 Li\n0.678416 0.345955 0.750000 H\n0.321583 0.345955 0.750000 H\n0.678416 0.654045 0.250000 H\n0.321583 0.654045 0.250000 H\n-0.000000 0.740769 0.750000 I\n-0.000000 0.259231 0.250000 I\n0.500000 0.234895 0.750000 O\n0.500000 0.765105 0.250000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"I",
"O"
],
"chemical_system": "H-I-Li-O",
"density": 3.3001659908690364,
"density_atomic": 0.065435157324214,
"volume": 152.8230451170558,
"volume_molar": 9.203218890667406,
"formula_full": "Li2 H4 I2 O2",
"formula_reduced": "LiH2IO",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.4535219549999998,
"spacegroup": 51
},
{
"id": "jvasp-104885",
"created_at": "2022-09-04T14:37:02.086466Z",
"updated_at": "2022-09-04T14:37:02.086491Z",
"structure_string": "Ce2 Si2 Ru4 C2\n1.0\n5.940731 0.004331 0.000000\n-4.658418 3.686657 0.000000\n0.000000 0.000000 7.125825\nCe Si Ru C\n2 2 4 2\ndirect\n0.553070 0.446930 0.250000 Ce\n0.446930 0.553070 0.750001 Ce\n0.273313 0.726688 0.250000 Si\n0.726687 0.273313 0.750001 Si\n0.835727 0.164272 0.056408 Ru\n0.164272 0.835728 0.943592 Ru\n0.164272 0.835728 0.556409 Ru\n0.835727 0.164272 0.443592 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ce",
"Si",
"Ru",
"C"
],
"chemical_system": "C-Ce-Ru-Si",
"density": 8.128960716881236,
"density_atomic": 0.06401656076058498,
"volume": 156.20957891503917,
"volume_molar": 9.407160722866939,
"formula_full": "Ce2 Si2 Ru4 C2",
"formula_reduced": "CeSiRu2C",
"formula_anonymous": "ABCD2",
"energy_above_hull": 4.21640502,
"spacegroup": 63
},
{
"id": "jvasp-29447",
"created_at": "2022-09-04T14:38:06.893754Z",
"updated_at": "2022-09-04T14:38:06.893773Z",
"structure_string": "Mn2 Bi2 S4 Br2\n1.0\n3.702489 -0.000000 -0.000000\n-1.851244 6.245937 -0.148444\n-0.000000 -0.090466 8.921943\nMn Bi S Br\n2 2 4 2\ndirect\n0.500000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.216682 0.433364 0.786236 Bi\n0.783319 0.566636 0.213765 Bi\n0.119291 0.238581 0.046548 S\n0.556476 0.112952 0.749867 S\n0.880710 0.761419 0.953452 S\n0.443525 0.887048 0.250133 S\n0.127775 0.255550 0.450838 Br\n0.872226 0.744450 0.549162 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Mn",
"Bi",
"S",
"Br"
],
"chemical_system": "Bi-Br-Mn-S",
"density": 6.568141254729863,
"density_atomic": 0.04847902208456596,
"volume": 206.27478793933125,
"volume_molar": 12.422158082098033,
"formula_full": "Mn2 Bi2 S4 Br2",
"formula_reduced": "MnBiS2Br",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.818485129275862,
"spacegroup": 12
},
{
"id": "jvasp-110540",
"created_at": "2022-09-04T14:38:39.679205Z",
"updated_at": "2022-09-04T14:38:39.679226Z",
"structure_string": "Sr1 Nb1 N1 O2\n1.0\n4.080223 0.000000 -0.000000\n0.000000 4.080223 -0.000000\n-0.000000 -0.000000 4.107939\nSr Nb N O\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 4,
"elements": [
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"Nb",
"N",
"O"
],
"chemical_system": "N-Nb-O-Sr",
"density": 5.500303341331534,
"density_atomic": 0.07311024160405952,
"volume": 68.38987110832322,
"volume_molar": 8.237068607451592,
"formula_full": "Sr1 Nb1 N1 O2",
"formula_reduced": "SrNbNO2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 2.699931192,
"spacegroup": 123
},
{
"id": "jvasp-57459",
"created_at": "2022-09-04T14:38:35.722855Z",
"updated_at": "2022-09-04T14:38:35.722886Z",
"structure_string": "Cd4 Bi4 S8 Cl4\n1.0\n4.015101 0.000000 0.000000\n0.000000 9.493691 0.000000\n0.000000 0.000000 12.703806\nCd Bi S Cl\n4 4 8 4\ndirect\n0.750000 0.496537 0.738300 Cd\n0.250000 0.503462 0.261700 Cd\n0.750000 0.996537 0.761700 Cd\n0.250000 0.003463 0.238300 Cd\n0.250000 0.300467 0.976289 Bi\n0.250000 0.800467 0.523712 Bi\n0.750000 0.199533 0.476289 Bi\n0.750000 0.699533 0.023712 Bi\n0.250000 0.748080 0.167928 S\n0.250000 0.553929 0.889103 S\n0.750000 0.446070 0.110897 S\n0.750000 0.751920 0.667928 S\n0.250000 0.248080 0.332073 S\n0.750000 0.946070 0.389103 S\n0.750000 0.251920 0.832073 S\n0.250000 0.053930 0.610897 S\n0.250000 0.427548 0.604142 Cl\n0.750000 0.572452 0.395858 Cl\n0.750000 0.072452 0.104142 Cl\n0.250000 0.927548 0.895859 Cl\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Cd",
"Bi",
"S",
"Cl"
],
"chemical_system": "Bi-Cd-Cl-S",
"density": 5.774300161084428,
"density_atomic": 0.041301381239047,
"volume": 484.24530608898067,
"volume_molar": 14.580966978185634,
"formula_full": "Cd4 Bi4 S8 Cl4",
"formula_reduced": "CdBiS2Cl",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.4730556235000001,
"spacegroup": 62
},
{
"id": "jvasp-99438",
"created_at": "2022-09-04T14:36:30.965237Z",
"updated_at": "2022-09-04T14:36:30.965256Z",
"structure_string": "Tm2 Fe4 Si2 C2\n1.0\n5.534440 -0.004007 0.000000\n-4.305105 3.477947 0.000000\n0.000000 -0.000000 6.704080\nTm Fe Si C\n2 4 2 2\ndirect\n0.549117 0.450883 0.250000 Tm\n0.450884 0.549117 0.750000 Tm\n0.835093 0.164906 0.061122 Fe\n0.164907 0.835094 0.938878 Fe\n0.164907 0.835094 0.561122 Fe\n0.835093 0.164906 0.438878 Fe\n0.269550 0.730451 0.250000 Si\n0.730451 0.269548 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Tm",
"Fe",
"Si",
"C"
],
"chemical_system": "C-Fe-Si-Tm",
"density": 8.261506539103479,
"density_atomic": 0.07756281442352672,
"volume": 128.9277609937624,
"volume_molar": 7.764211245760747,
"formula_full": "Tm2 Fe4 Si2 C2",
"formula_reduced": "TmFe2SiC",
"formula_anonymous": "ABCD2",
"energy_above_hull": 3.5837347700000004,
"spacegroup": 63
},
{
"id": "jvasp-103419",
"created_at": "2022-09-04T14:38:39.862626Z",
"updated_at": "2022-09-04T14:38:39.862641Z",
"structure_string": "Sr2 Cr2 H2 O4\n1.0\n4.770789 -0.037780 -2.411671\n1.788702 4.422941 2.411671\n-0.025261 0.037786 5.345643\nSr Cr H O\n2 2 2 4\ndirect\n0.750000 0.750000 0.499999 Sr\n0.250000 0.250001 0.499999 Sr\n0.500000 0.500000 -0.000001 Cr\n0.000001 -0.000000 0.000001 Cr\n0.249999 0.750000 -0.000001 H\n0.750000 0.250000 0.999999 H\n0.250000 0.749999 0.500000 O\n0.749999 0.250002 0.499999 O\n0.249999 0.250001 0.000000 O\n0.749999 0.750001 -0.000000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cr-H-O-Sr",
"density": 5.105279907628494,
"density_atomic": 0.08905169858624533,
"volume": 112.29432070085828,
"volume_molar": 6.762522058091504,
"formula_full": "Sr2 Cr2 H2 O4",
"formula_reduced": "SrCrHO2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 2.077534142,
"spacegroup": 123
},
{
"id": "jvasp-111516",
"created_at": "2022-09-04T14:38:41.592279Z",
"updated_at": "2022-09-04T14:38:41.592303Z",
"structure_string": "H8 C4 Br4 Cl4\n1.0\n5.892180 0.075061 2.151171\n4.231771 4.100675 2.151171\n0.348319 0.143668 14.450777\nH C Br Cl\n8 4 4 4\ndirect\n0.209371 0.452654 0.528757 H\n0.547346 0.790630 0.971243 H\n0.790628 0.547347 0.471243 H\n0.452653 0.209372 0.028757 H\n0.021423 0.511007 0.659625 H\n0.488993 0.978578 0.840375 H\n0.978576 0.488994 0.340375 H\n0.511006 0.021424 0.159625 H\n0.340642 0.238196 0.107499 C\n0.761804 0.659359 0.392501 C\n0.659357 0.761805 0.892501 C\n0.238196 0.340643 0.607499 C\n0.606247 0.223904 0.632495 Br\n0.776096 0.393754 0.867505 Br\n0.393752 0.776097 0.367505 Br\n0.223903 0.606248 0.132495 Br\n0.316341 -0.009362 0.628712 Cl\n0.009361 0.683660 0.871288 Cl\n0.683659 0.009362 0.371288 Cl\n-0.009362 0.316342 0.128712 Cl\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Br-C-Cl-H",
"density": 2.519906950494824,
"density_atomic": 0.058644359520838796,
"volume": 341.03876593439753,
"volume_molar": 10.268917265368174,
"formula_full": "H8 C4 Br4 Cl4",
"formula_reduced": "H2CBrCl",
"formula_anonymous": "ABCD2",
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"spacegroup": 15
},
{
"id": "jvasp-33311",
"created_at": "2022-09-04T14:38:34.134149Z",
"updated_at": "2022-09-04T14:38:34.134182Z",
"structure_string": "B4 H8 C4 O4\n1.0\n5.220288 2.218037 -0.864115\n-5.220288 2.218037 0.864115\n-0.243375 0.000000 10.033490\nB H C O\n4 8 4 4\ndirect\n0.642958 0.485924 0.485251 B\n0.485923 0.642958 0.014749 B\n0.357044 0.514078 0.514749 B\n0.514078 0.357044 -0.014749 B\n0.515908 0.205536 0.485850 H\n0.205536 0.515908 0.014150 H\n0.794465 0.484094 0.985850 H\n0.484093 0.794466 0.514150 H\n0.806374 0.662098 0.389514 H\n0.337904 0.193627 0.889514 H\n0.193627 0.337904 0.610485 H\n0.662097 0.806375 0.110486 H\n0.861094 0.618367 0.612633 C\n0.618366 0.861095 0.887367 C\n0.138907 0.381635 0.387367 C\n0.381635 0.138907 0.112633 C\n-0.015668 0.281064 0.286353 O\n0.015668 0.718937 0.713647 O\n0.718937 0.015669 0.786352 O\n0.281064 -0.015667 0.213647 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "B-C-H-O",
"density": 1.1721001000498514,
"density_atomic": 0.08642352825490002,
"volume": 231.41846212308562,
"volume_molar": 6.96817276683975,
"formula_full": "B4 H8 C4 O4",
"formula_reduced": "BH2CO",
"formula_anonymous": "ABCD2",
"energy_above_hull": 3.793093216666666,
"spacegroup": 15
}
]
}