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{
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"results": [
{
"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",
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"elements": [
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],
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"volume_molar": 12.422158082098033,
"formula_full": "Mn2 Bi2 S4 Br2",
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"spacegroup": 12
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{
"id": "jvasp-106999",
"created_at": "2022-09-04T14:38:06.121806Z",
"updated_at": "2022-09-04T14:38:06.121830Z",
"structure_string": "Dy2 P2 Ru4 C2\n1.0\n5.842892 -0.004676 0.000000\n-4.618799 3.578561 0.000000\n-0.000000 -0.000000 7.066865\nDy P Ru C\n2 2 4 2\ndirect\n0.543908 0.456090 0.250000 Dy\n0.456090 0.543908 0.750001 Dy\n0.268329 0.731670 0.250000 P\n0.731669 0.268329 0.750001 P\n0.834739 0.165259 0.053131 Ru\n0.165260 0.834739 0.946870 Ru\n0.165260 0.834739 0.553131 Ru\n0.834739 0.165259 0.446869 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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],
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"density": 9.171177042061247,
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"volume": 147.60948143264218,
"volume_molar": 8.889250746979778,
"formula_full": "Dy2 P2 Ru4 C2",
"formula_reduced": "DyPRu2C",
"formula_anonymous": "ABCD2",
"energy_above_hull": 3.9972606,
"spacegroup": 63
},
{
"id": "jvasp-29474",
"created_at": "2022-09-04T14:38:06.330243Z",
"updated_at": "2022-09-04T14:38:06.330265Z",
"structure_string": "Cd2 Sb2 S4 Br2\n1.0\n3.980238 0.000000 -0.000000\n-1.990120 6.522275 -0.144115\n-0.000000 -0.028201 9.662690\nCd Sb S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.283842 0.567684 0.689244 Sb\n0.716158 0.432317 0.310756 Sb\n0.915266 0.830532 0.741328 S\n0.353781 0.707562 0.447565 S\n0.646220 0.292439 0.552434 S\n0.084735 0.169469 0.258672 S\n0.362853 0.725707 0.075578 Br\n0.637147 0.274294 0.924422 Br\n",
"nsites": 10,
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"elements": [
"Cd",
"Sb",
"S",
"Br"
],
"chemical_system": "Br-Cd-S-Sb",
"density": 5.007583183393937,
"density_atomic": 0.03986775797283032,
"volume": 250.82925422630865,
"volume_molar": 15.105290756766555,
"formula_full": "Cd2 Sb2 S4 Br2",
"formula_reduced": "CdSbS2Br",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.6117079910000002,
"spacegroup": 12
},
{
"id": "jvasp-35205",
"created_at": "2022-09-04T14:38:07.925552Z",
"updated_at": "2022-09-04T14:38:07.925574Z",
"structure_string": "Si2 Ge2 N4 O2\n1.0\n-0.232261 0.000000 5.025449\n2.825295 4.578126 0.106201\n-2.825295 4.578126 -0.106201\nSi Ge N O\n2 2 4 2\ndirect\n0.408785 0.012969 0.332920 Si\n0.408785 0.667081 0.987032 Si\n0.913651 0.325654 0.029366 Ge\n0.913651 0.970635 0.674347 Ge\n0.748400 0.659520 0.942882 N\n0.748400 0.057119 0.340481 N\n0.268993 0.334813 0.114992 N\n0.268993 0.885009 0.665188 N\n0.857027 0.267946 0.732055 O\n0.331315 0.799960 0.200041 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ge",
"N",
"O"
],
"chemical_system": "Ge-N-O-Si",
"density": 3.6910703480471905,
"density_atomic": 0.07678736450090938,
"volume": 130.2297593490342,
"volume_molar": 7.8426194194080985,
"formula_full": "Si2 Ge2 N4 O2",
"formula_reduced": "SiGeN2O",
"formula_anonymous": "ABCD2",
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"spacegroup": 8
},
{
"id": "jvasp-109169",
"created_at": "2022-09-04T14:38:11.296165Z",
"updated_at": "2022-09-04T14:38:11.296195Z",
"structure_string": "La1 Cu1 Si2 Ni1\n1.0\n3.853388 -0.024157 -4.170308\n-0.607483 3.805279 -4.170308\n0.020738 0.024157 5.677996\nLa Cu Si Ni\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.250001 0.750000 0.500001 Cu\n0.627762 0.627761 -0.000000 Si\n0.372239 0.372238 -0.000000 Si\n0.750001 0.250000 0.500000 Ni\n",
"nsites": 5,
"nelements": 4,
"elements": [
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"Cu",
"Si",
"Ni"
],
"chemical_system": "Cu-La-Ni-Si",
"density": 6.276168940782574,
"density_atomic": 0.059555755607171884,
"volume": 83.95494186959631,
"volume_molar": 10.111769548726532,
"formula_full": "La1 Cu1 Si2 Ni1",
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"spacegroup": 119
},
{
"id": "jvasp-109322",
"created_at": "2022-09-04T14:38:27.619686Z",
"updated_at": "2022-09-04T14:38:27.619718Z",
"structure_string": "Tb2 P2 Os4 C2\n1.0\n5.902177 -0.005906 0.000000\n-4.647711 3.637928 0.000000\n-0.000000 0.000000 7.068721\nTb P Os C\n2 2 4 2\ndirect\n0.543829 0.456171 0.250000 Tb\n0.456172 0.543828 0.750000 Tb\n0.268763 0.731238 0.250000 P\n0.731238 0.268762 0.750000 P\n0.834321 0.165678 0.052149 Os\n0.165680 0.834321 0.947851 Os\n0.165680 0.834321 0.552148 Os\n0.834321 0.165678 0.447851 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"P",
"Os",
"C"
],
"chemical_system": "C-Os-P-Tb",
"density": 12.759284901377724,
"density_atomic": 0.06597028908118696,
"volume": 151.5833891176891,
"volume_molar": 9.12856506144576,
"formula_full": "Tb2 P2 Os4 C2",
"formula_reduced": "TbPOs2C",
"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-109417",
"created_at": "2022-09-04T14:38:12.443230Z",
"updated_at": "2022-09-04T14:38:12.443257Z",
"structure_string": "Ba1 Fe1 O2 F1\n1.0\n3.895267 -0.000000 0.000000\n0.000000 3.895267 0.000000\n-0.000000 -0.000000 4.347479\nBa Fe O F\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.500000 -0.000000 F\n",
"nsites": 5,
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"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "Ba-F-Fe-O",
"density": 6.146502000566323,
"density_atomic": 0.07579805265511803,
"volume": 65.9647553578989,
"volume_molar": 7.944980839284627,
"formula_full": "Ba1 Fe1 O2 F1",
"formula_reduced": "BaFeO2F",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.1766897505000002,
"spacegroup": 123
},
{
"id": "jvasp-108027",
"created_at": "2022-09-04T14:38:27.042767Z",
"updated_at": "2022-09-04T14:38:27.042786Z",
"structure_string": "Sm2 Fe4 Si2 C2\n1.0\n5.589361 -0.011117 0.000000\n-4.267923 3.609143 0.000000\n-0.000000 -0.000000 6.750169\nSm Fe Si C\n2 4 2 2\ndirect\n0.553228 0.446770 0.250000 Sm\n0.446771 0.553228 0.750000 Sm\n0.835138 0.164860 0.063596 Fe\n0.164861 0.835138 0.936404 Fe\n0.164861 0.835138 0.563596 Fe\n0.835138 0.164860 0.436404 Fe\n0.272252 0.727747 0.250000 Si\n0.727747 0.272251 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"Si",
"C"
],
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"density": 7.38648803505092,
"density_atomic": 0.07361083919722414,
"volume": 135.84955842178607,
"volume_molar": 8.181051629998391,
"formula_full": "Sm2 Fe4 Si2 C2",
"formula_reduced": "SmFe2SiC",
"formula_anonymous": "ABCD2",
"energy_above_hull": 3.635307695,
"spacegroup": 63
},
{
"id": "jvasp-113252",
"created_at": "2022-09-04T14:38:45.925545Z",
"updated_at": "2022-09-04T14:38:45.925562Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n6.444460 -0.008578 -0.716771\n-0.462356 6.427785 0.716701\n0.002881 -0.002731 5.251189\nLi Mn O F\n4 4 4 8\ndirect\n0.218355 0.609334 0.666020 Li\n0.390667 0.781643 0.166020 Li\n0.609332 0.218358 0.833980 Li\n0.781641 0.390665 0.333979 Li\n0.089283 0.089283 0.749995 Mn\n0.259335 0.259331 0.250002 Mn\n0.740667 0.740670 0.750003 Mn\n0.910714 0.910717 0.250001 Mn\n0.001335 0.193183 0.401198 O\n0.806811 -0.001337 0.901211 O\n0.193178 0.001332 0.098796 O\n-0.001334 0.806825 0.598807 O\n0.127365 0.376463 0.867396 F\n0.290962 0.536293 0.355854 F\n0.376475 0.127366 0.632590 F\n0.463706 0.709034 0.855856 F\n0.536289 0.290962 0.144145 F\n0.623533 0.872632 0.367406 F\n0.709040 0.463708 0.644145 F\n0.872635 0.623530 0.132599 F\n",
"nsites": 20,
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"elements": [
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"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5382294504366825,
"density_atomic": 0.09194247926814265,
"volume": 217.52730793425366,
"volume_molar": 6.549900337619701,
"formula_full": "Li4 Mn4 O4 F8",
"formula_reduced": "LiMnOF2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.997690261275862,
"spacegroup": 15
},
{
"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,
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],
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"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-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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],
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"density": 1.1721001000498514,
"density_atomic": 0.08642352825490002,
"volume": 231.41846212308562,
"volume_molar": 6.96817276683975,
"formula_full": "B4 H8 C4 O4",
"formula_reduced": "BH2CO",
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"spacegroup": 15
},
{
"id": "jvasp-106661",
"created_at": "2022-09-04T14:38:45.807236Z",
"updated_at": "2022-09-04T14:38:45.807262Z",
"structure_string": "Nd2 P2 Os4 C2\n1.0\n5.894141 -0.005473 0.000000\n-4.569614 3.722842 0.000000\n-0.000000 -0.000000 7.156184\nNd P Os C\n2 2 4 2\ndirect\n0.545653 0.454348 0.250000 Nd\n0.454348 0.545652 0.750000 Nd\n0.270206 0.729794 0.250000 P\n0.729794 0.270206 0.750000 P\n0.832787 0.167214 0.053125 Os\n0.167214 0.832786 0.946875 Os\n0.167214 0.832786 0.553124 Os\n0.832787 0.167214 0.446875 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.06375564523643627,
"volume": 156.8488557039183,
"volume_molar": 9.445658870939251,
"formula_full": "Nd2 P2 Os4 C2",
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"spacegroup": 63
}
]
}