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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=321",
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"results": [
{
"id": "jvasp-11410",
"created_at": "2022-09-04T14:36:38.900404Z",
"updated_at": "2022-09-04T14:36:38.900423Z",
"structure_string": "Si2 Cu4 Se6\n1.0\n6.680735 0.033616 1.027574\n1.621920 5.639820 3.317338\n0.031786 0.010236 6.816364\nSi Cu Se\n2 4 6\ndirect\n0.524099 0.885418 0.169916 Si\n0.024100 0.055334 0.830083 Si\n0.502450 0.232623 0.510011 Cu\n0.002450 0.742634 0.489987 Cu\n0.500394 0.584932 0.826700 Cu\n0.000394 0.411633 0.173298 Cu\n0.122921 0.698100 0.829999 Se\n0.622920 0.528100 0.169999 Se\n0.627014 0.866888 0.484037 Se\n0.127014 0.350924 0.515962 Se\n0.144621 0.031003 0.157215 Se\n0.644621 0.188219 0.842784 Se\n",
"nsites": 12,
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"elements": [
"Si",
"Cu",
"Se"
],
"chemical_system": "Cu-Se-Si",
"density": 5.0848392230428505,
"density_atomic": 0.04686294875682561,
"volume": 256.065832781216,
"volume_molar": 12.850537406959209,
"formula_full": "Si2 Cu4 Se6",
"formula_reduced": "Cu2SiSe3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.148274933333333,
"spacegroup": 9
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{
"id": "jvasp-103803",
"created_at": "2022-09-04T14:36:45.285011Z",
"updated_at": "2022-09-04T14:36:45.285026Z",
"structure_string": "H4 C4 S2\n1.0\n4.290693 -0.023214 -1.659103\n-0.533976 4.589687 0.018997\n-0.039748 0.173930 6.160690\nH C S\n4 4 2\ndirect\n0.278387 0.947913 0.456259 H\n0.343951 0.449566 0.589504 H\n0.905154 0.028628 0.264551 H\n0.160012 0.534739 0.781555 H\n0.026472 0.926957 0.433292 C\n0.901066 0.610658 0.426963 C\n0.995622 0.113030 0.618865 C\n0.114793 0.429170 0.612673 C\n0.560738 0.485186 0.234728 S\n0.843449 -0.007950 0.810389 S\n",
"nsites": 10,
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"elements": [
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"C",
"S"
],
"chemical_system": "C-H-S",
"density": 1.5936361768695047,
"density_atomic": 0.08258799293808235,
"volume": 121.08297640187448,
"volume_molar": 7.291787275318464,
"formula_full": "H4 C4 S2",
"formula_reduced": "H2C2S",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.096326,
"spacegroup": 9
},
{
"id": "jvasp-101746",
"created_at": "2022-09-04T14:36:47.847255Z",
"updated_at": "2022-09-04T14:36:47.847277Z",
"structure_string": "Al4 S6\n1.0\n5.750717 -0.019490 2.942021\n2.164748 5.327757 2.942021\n-0.018173 -0.012187 7.045057\nAl S\n4 6\ndirect\n0.181227 0.987536 0.496897 Al\n0.810446 0.673300 0.509679 Al\n0.987537 0.181226 0.996897 Al\n0.673300 0.810445 0.009678 Al\n0.297571 0.127774 0.113177 S\n0.964586 0.793586 0.124331 S\n0.627380 0.453573 0.130871 S\n0.127775 0.297571 0.613177 S\n0.793586 0.964586 0.624331 S\n0.453573 0.627380 0.630872 S\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Al",
"S"
],
"chemical_system": "Al-S",
"density": 2.3027525277574528,
"density_atomic": 0.04617633670123176,
"volume": 216.56113746531238,
"volume_molar": 13.04161652961821,
"formula_full": "Al4 S6",
"formula_reduced": "Al2S3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.6844191200000005,
"spacegroup": 9
},
{
"id": "jvasp-101813",
"created_at": "2022-09-04T14:36:49.536981Z",
"updated_at": "2022-09-04T14:36:49.537014Z",
"structure_string": "H8 C6 O4\n1.0\n4.935872 0.052383 0.172686\n0.401289 4.420484 1.821953\n0.023416 -0.154886 6.684113\nH C O\n8 6 4\ndirect\n0.958062 0.269293 0.266393 H\n0.528170 0.951294 0.234492 H\n0.286984 0.094128 0.022937 H\n0.201406 0.108150 0.477849 H\n0.701406 0.601548 0.490944 H\n0.786954 0.132961 0.945870 H\n0.028155 0.201488 0.734333 H\n0.458050 0.551389 0.702385 H\n0.676346 0.530741 0.665920 C\n0.818746 0.738517 0.740572 C\n0.810496 0.214158 0.771294 C\n0.310513 0.000901 0.197516 C\n0.318755 0.494569 0.228231 C\n0.176356 0.212195 0.302871 C\n0.539534 0.518257 0.136755 O\n0.181025 0.721035 0.278207 O\n0.681002 0.014923 0.690610 O\n0.039533 0.670782 0.832044 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.6273323865009715,
"density_atomic": 0.1223937921300994,
"volume": 147.06628242114408,
"volume_molar": 4.920299187722462,
"formula_full": "H8 C6 O4",
"formula_reduced": "H4C3O2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 4.312425222222222,
"spacegroup": 9
},
{
"id": "jvasp-106894",
"created_at": "2022-09-04T14:36:50.799668Z",
"updated_at": "2022-09-04T14:36:50.799690Z",
"structure_string": "Li2 Mn2 O2 F4\n1.0\n4.465087 0.002292 2.773792\n-1.736278 4.567130 -2.189567\n-0.022353 0.029637 5.016583\nLi Mn O F\n2 2 2 4\ndirect\n0.410646 0.342065 0.446314 Li\n0.981141 0.842001 0.946264 Li\n0.733533 0.212785 0.734703 Mn\n0.240598 0.712795 0.234710 Mn\n0.362994 0.998143 0.025049 O\n0.106144 0.498163 0.525076 O\n0.002472 0.014050 0.662332 F\n0.632268 0.960287 0.326487 F\n0.497614 0.460326 0.826507 F\n0.845283 0.514030 0.162360 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.745253246670272,
"density_atomic": 0.09732208546945044,
"volume": 102.75160002750883,
"volume_molar": 6.187845986808782,
"formula_full": "Li2 Mn2 O2 F4",
"formula_reduced": "LiMnOF2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.006466261275862,
"spacegroup": 9
},
{
"id": "jvasp-103940",
"created_at": "2022-09-04T14:36:51.748268Z",
"updated_at": "2022-09-04T14:36:51.748278Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n4.430871 0.003373 -1.560805\n-0.597716 5.623625 -1.682741\n-0.032265 -0.019033 6.977235\nMg H C O\n2 4 6 8\ndirect\n0.522574 0.482781 0.185362 Mg\n0.030327 0.982790 0.185360 Mg\n0.847332 0.511885 0.715282 H\n0.937631 0.812336 0.694732 H\n0.124640 0.312323 0.694720 H\n0.235547 0.011894 0.715283 H\n0.171621 0.826060 0.698703 C\n0.894630 0.326050 0.698702 C\n0.400785 0.789520 0.896471 C\n0.183348 0.699819 0.479697 C\n0.663879 0.199817 0.479698 C\n0.863226 0.289518 0.896478 C\n0.406677 0.110598 0.454532 O\n0.743969 0.213605 0.321745 O\n0.415356 0.610591 0.454527 O\n0.610955 0.319531 0.920292 O\n0.676872 0.819533 0.920272 O\n0.097308 0.243844 0.038475 O\n0.308700 0.743837 0.038478 O\n0.945315 0.713605 0.321745 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mg-O",
"density": 2.4195775284073955,
"density_atomic": 0.11532227601042808,
"volume": 173.42703154932087,
"volume_molar": 5.2220099778948565,
"formula_full": "Mg2 H4 C6 O8",
"formula_reduced": "MgH2C3O4",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 3.710164305,
"spacegroup": 9
},
{
"id": "jvasp-33662",
"created_at": "2022-09-04T14:36:52.254497Z",
"updated_at": "2022-09-04T14:36:52.254735Z",
"structure_string": "Cr2 H12 S2 O14\n1.0\n2.785650 6.664665 -0.305382\n-2.785650 6.664665 0.305382\n0.071321 0.000000 7.461603\nCr H S O\n2 12 2 14\ndirect\n0.865252 0.863709 0.504109 Cr\n0.136292 0.134748 0.004109 Cr\n0.019521 0.186479 0.645894 H\n0.813522 0.980480 0.145894 H\n0.959673 0.434752 0.708114 H\n0.565249 0.040328 0.208114 H\n0.507692 0.877307 0.779159 H\n0.122694 0.492309 0.279160 H\n0.619664 0.711848 0.974724 H\n0.288153 0.380337 0.474724 H\n0.718690 0.444991 0.214295 H\n0.555009 0.281311 0.714295 H\n0.636802 0.415257 0.021581 H\n0.584743 0.363199 0.521581 H\n0.147455 0.620103 0.925037 S\n0.379897 0.852546 0.425038 S\n0.540419 0.576773 0.391869 O\n0.423228 0.459582 0.891869 O\n0.334128 0.996737 0.251328 O\n0.003264 0.665873 0.751327 O\n0.129714 0.967795 0.490057 O\n0.032206 0.870286 0.990056 O\n0.521526 0.874421 0.555961 O\n0.125580 0.478475 0.055961 O\n0.701241 0.035003 0.246904 O\n0.964998 0.298760 0.746904 O\n0.109287 0.505549 0.412084 O\n0.494451 0.890714 0.912084 O\n0.592705 0.232444 0.587382 O\n0.767557 0.407295 0.087382 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Cr",
"H",
"S",
"O"
],
"chemical_system": "Cr-H-O-S",
"density": 2.420100016597993,
"density_atomic": 0.10816815118256108,
"volume": 277.3459624854586,
"volume_molar": 5.5673880843503705,
"formula_full": "Cr2 H12 S2 O14",
"formula_reduced": "CrH6SO7",
"formula_anonymous": "ABC6D7",
"energy_above_hull": 3.149838126666667,
"spacegroup": 9
},
{
"id": "jvasp-48584",
"created_at": "2022-09-04T14:36:53.044362Z",
"updated_at": "2022-09-04T14:36:53.044385Z",
"structure_string": "Li4 V2 O2 F8\n1.0\n5.034966 -0.001563 0.001049\n-2.516000 5.029524 -0.052708\n-0.002022 -2.521075 6.611908\nLi V O F\n4 2 2 8\ndirect\n0.368730 0.726189 0.262421 Li\n0.359059 0.726185 0.762420 Li\n0.660416 0.283633 0.233002 Li\n0.624842 0.283643 0.733001 Li\n0.977772 0.997050 0.529400 V\n0.020896 0.997064 0.029406 V\n0.154385 0.993853 0.244230 O\n0.841054 0.993816 0.744221 O\n0.594592 0.829316 0.041221 F\n0.236311 0.829290 0.541207 F\n0.662831 0.634204 0.349237 F\n0.031527 0.363495 0.136007 F\n0.972991 0.634211 0.849254 F\n0.333570 0.363485 0.636023 F\n0.760438 0.169264 0.450140 F\n0.410434 0.169263 0.950128 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.1232724194126087,
"density_atomic": 0.09595308969542855,
"volume": 166.7481479834232,
"volume_molar": 6.276130116409279,
"formula_full": "Li4 V2 O2 F8",
"formula_reduced": "Li2VOF4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.72810110375,
"spacegroup": 9
},
{
"id": "jvasp-54714",
"created_at": "2022-09-04T14:36:53.274856Z",
"updated_at": "2022-09-04T14:36:53.274885Z",
"structure_string": "H14 Br2 O6\n1.0\n6.246246 0.000000 -0.111750\n-0.099008 3.084081 5.642435\n-0.099008 -3.084081 5.642435\nH Br O\n14 2 6\ndirect\n0.454727 0.025551 0.810390 H\n0.253797 0.293745 0.037570 H\n0.367280 0.510009 0.065967 H\n0.796204 0.185318 0.344101 H\n0.744377 0.049674 0.189855 H\n0.296203 0.844102 0.685318 H\n0.035600 0.744958 0.678421 H\n0.535601 0.178421 0.244958 H\n0.753797 0.537570 0.793746 H\n0.867281 0.565967 0.010010 H\n0.104363 0.311710 0.325126 H\n0.954727 0.310390 0.525551 H\n0.604363 0.825126 0.811710 H\n0.244375 0.689856 0.549675 H\n0.498451 0.453131 0.576672 Br\n-0.001549 0.076672 0.953131 Br\n0.676717 0.080340 0.312653 O\n0.455882 0.855933 0.841216 O\n0.955883 0.341215 0.355932 O\n0.829766 0.652939 0.831767 O\n0.176716 0.812653 0.580340 O\n0.329766 0.331766 0.152938 O\n",
"nsites": 22,
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"elements": [
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"Br",
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],
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"density": 2.0623955241834047,
"density_atomic": 0.10123195394211731,
"volume": 217.32268461971228,
"volume_molar": 5.948853623277248,
"formula_full": "H14 Br2 O6",
"formula_reduced": "H7BrO3",
"formula_anonymous": "AB3C7",
"energy_above_hull": 2.687644964090909,
"spacegroup": 9
},
{
"id": "jvasp-47453",
"created_at": "2022-09-04T14:36:57.362804Z",
"updated_at": "2022-09-04T14:36:57.362829Z",
"structure_string": "Li8 Fe2 O6\n1.0\n5.053819 -0.001445 0.001284\n-2.525320 4.953035 -0.018936\n-0.002181 -2.456704 6.409034\nLi Fe O\n8 2 6\ndirect\n0.267084 0.225035 0.937605 Li\n0.959405 0.224969 0.437714 Li\n0.567366 0.442632 0.639776 Li\n0.085706 0.601473 0.840732 Li\n0.876790 0.442579 0.139759 Li\n0.517213 0.601362 0.340690 Li\n0.024315 0.736100 0.526855 Li\n0.713333 0.736173 0.026883 Li\n0.619382 0.964923 0.747225 Fe\n0.347023 0.964928 0.247273 Fe\n0.662922 0.334625 0.860660 O\n0.673234 0.334585 0.360670 O\n0.295055 0.592276 0.596622 O\n0.917486 0.870157 0.801210 O\n0.298762 0.592319 0.096617 O\n0.954147 0.870107 0.301220 O\n",
"nsites": 16,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 2.7286873103236085,
"density_atomic": 0.09988838956211094,
"volume": 160.17877623355963,
"volume_molar": 6.028869607768993,
"formula_full": "Li8 Fe2 O6",
"formula_reduced": "Li4FeO3",
"formula_anonymous": "AB3C4",
"energy_above_hull": 1.729507,
"spacegroup": 9
},
{
"id": "jvasp-13081",
"created_at": "2022-09-04T14:36:57.497591Z",
"updated_at": "2022-09-04T14:36:57.497608Z",
"structure_string": "Ba2 B4 S8\n1.0\n5.996967 0.030272 0.856709\n2.078413 5.784642 2.602206\n0.014889 -0.011308 8.573934\nBa B S\n2 4 8\ndirect\n0.966211 0.105403 0.692738 Ba\n0.466210 0.798140 0.307263 Ba\n0.556333 0.547651 0.960386 B\n0.056333 0.508037 0.039614 B\n0.872397 0.131537 0.266947 B\n0.372397 0.398484 0.733053 B\n0.740632 0.722365 0.969740 S\n0.046671 0.301709 0.273511 S\n0.425751 0.285660 0.567977 S\n0.925751 0.853636 0.432023 S\n0.674087 0.217325 0.094596 S\n0.174087 0.311921 0.905405 S\n0.546672 0.575219 0.726490 S\n0.240631 0.692105 0.030261 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"B",
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],
"chemical_system": "B-Ba-S",
"density": 3.2118466869380473,
"density_atomic": 0.04714175042730337,
"volume": 296.97666872996587,
"volume_molar": 12.774537868055319,
"formula_full": "Ba2 B4 S8",
"formula_reduced": "Ba(BS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.498488733809524,
"spacegroup": 9
},
{
"id": "jvasp-13067",
"created_at": "2022-09-04T14:36:58.664019Z",
"updated_at": "2022-09-04T14:36:58.664044Z",
"structure_string": "Tl2 B2 Se6\n1.0\n6.046166 0.000705 -1.465133\n-3.508870 5.733929 -2.282681\n0.000468 -0.003187 7.117393\nTl B Se\n2 2 6\ndirect\n0.936022 0.460254 0.350992 Tl\n0.084936 0.109269 0.648844 Tl\n0.350298 0.771966 0.047051 B\n0.803293 0.724963 0.952978 B\n0.583123 0.693801 0.664714 Se\n0.418507 0.029024 0.335371 Se\n0.094740 0.078746 0.129975 Se\n0.464602 0.948772 0.870060 Se\n0.960406 0.518383 0.895530 Se\n0.564953 0.622896 0.104485 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"B",
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],
"chemical_system": "B-Se-Tl",
"density": 6.0856075142790536,
"density_atomic": 0.04053358604301004,
"volume": 246.70898818054332,
"volume_molar": 14.857162535804084,
"formula_full": "Tl2 B2 Se6",
"formula_reduced": "TlBSe3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.659711056666667,
"spacegroup": 9
}
]
}