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{
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"results": [
{
"id": "jvasp-4119",
"created_at": "2022-09-04T14:36:48.830480Z",
"updated_at": "2022-09-04T14:36:48.830504Z",
"structure_string": "Mg1 H2 O2\n1.0\n1.581190 -2.738702 0.000000\n1.581190 2.738702 0.000000\n0.000000 0.000000 4.685848\nMg H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.431302 H\n0.333333 0.666667 0.568699 H\n0.666667 0.333333 0.223476 O\n0.333333 0.666667 0.776524 O\n",
"nsites": 5,
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"formula_full": "Mg1 H2 O2",
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{
"id": "jvasp-100440",
"created_at": "2022-09-04T14:36:57.334187Z",
"updated_at": "2022-09-04T14:36:57.334213Z",
"structure_string": "Li1 O8\n1.0\n4.359041 0.016326 2.394594\n1.989566 4.347523 1.408650\n0.041820 -0.027129 4.984089\nLi O\n1 8\ndirect\n0.492841 0.805072 0.805072 Li\n0.837388 0.338713 0.816328 O\n0.155311 0.230367 0.687269 O\n0.155312 0.687269 0.230366 O\n0.837388 0.816329 0.338712 O\n0.833879 0.268330 0.268329 O\n0.158655 0.736194 0.736194 O\n0.148004 0.156505 0.156505 O\n0.839559 0.865957 0.865956 O\n",
"nsites": 9,
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"elements": [
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"density": 2.3863639480816983,
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"volume": 93.89466002395366,
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"formula_full": "Li1 O8",
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{
"id": "jvasp-79183",
"created_at": "2022-09-04T14:37:18.133135Z",
"updated_at": "2022-09-04T14:37:18.133145Z",
"structure_string": "Mg3 Ti1\n1.0\n6.296950 0.133847 0.000000\n-1.516280 2.626274 0.000000\n0.000000 0.000000 5.020074\nMg Ti\n3 1\ndirect\n0.657343 0.657343 0.250000 Mg\n0.328359 0.328359 0.749999 Mg\n0.854248 0.354248 0.749999 Mg\n0.160051 0.660050 0.250000 Ti\n",
"nsites": 4,
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"elements": [
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"density": 2.386567172197314,
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"volume": 84.03837607362313,
"volume_molar": 12.652273248929363,
"formula_full": "Mg3 Ti1",
"formula_reduced": "Mg3Ti",
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"spacegroup": 25
},
{
"id": "jvasp-29829",
"created_at": "2022-09-04T14:37:35.860961Z",
"updated_at": "2022-09-04T14:37:35.860970Z",
"structure_string": "Mg1 H2 O2\n1.0\n3.162452 0.000046 -0.004349\n-1.581186 2.738694 0.000000\n0.006023 0.003477 4.684992\nMg H O\n1 2 2\ndirect\n-0.000000 0.061433 -0.000000 Mg\n0.333399 0.728218 0.568612 H\n0.666598 0.394819 0.431388 H\n0.333347 0.728133 0.776482 O\n0.666650 0.394784 0.223517 O\n",
"nsites": 5,
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"elements": [
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"H",
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],
"chemical_system": "H-Mg-O",
"density": 2.3866198723941237,
"density_atomic": 0.12322221947323356,
"volume": 40.57709738856071,
"volume_molar": 4.88721984212282,
"formula_full": "Mg1 H2 O2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-152",
"created_at": "2022-09-04T14:38:09.259287Z",
"updated_at": "2022-09-04T14:38:09.259310Z",
"structure_string": "Si8 P16\n1.0\n3.479872 0.000000 0.000000\n0.000000 9.945997 0.000000\n0.000000 0.000000 14.479183\nSi P\n8 16\ndirect\n0.000000 0.589442 0.852555 Si\n0.000000 0.410559 0.147445 Si\n0.000000 0.089442 0.647445 Si\n0.000000 0.910559 0.352555 Si\n0.500000 0.806640 0.733784 Si\n0.500000 0.193360 0.266216 Si\n0.500000 0.306640 0.766216 Si\n0.500000 0.693360 0.233784 Si\n0.500000 0.047249 0.388408 P\n0.500000 0.952751 0.611592 P\n0.500000 0.610612 0.386886 P\n0.500000 0.389388 0.613114 P\n0.500000 0.110612 0.113114 P\n0.500000 0.889388 0.886886 P\n0.000000 0.728628 0.450663 P\n0.000000 0.834823 0.204387 P\n0.000000 0.228628 0.049337 P\n0.000000 0.771372 0.950663 P\n0.500000 0.452751 0.888408 P\n0.000000 0.165177 0.795613 P\n0.000000 0.334823 0.295613 P\n0.000000 0.665177 0.704387 P\n0.000000 0.271372 0.549337 P\n0.500000 0.547250 0.111592 P\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "P-Si",
"density": 2.3866309658013756,
"density_atomic": 0.04789118587152256,
"volume": 501.13605589940244,
"volume_molar": 12.574632785572623,
"formula_full": "Si8 P16",
"formula_reduced": "SiP2",
"formula_anonymous": "AB2",
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"spacegroup": 55
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{
"id": "jvasp-61021",
"created_at": "2022-09-04T14:35:55.898478Z",
"updated_at": "2022-09-04T14:35:55.898502Z",
"structure_string": "Li6 Al2 B4 O12\n1.0\n4.905629 -0.020422 -0.010809\n0.065083 6.157406 -0.085337\n0.100960 2.142724 7.588650\nLi Al B O\n6 2 4 12\ndirect\n0.668359 0.263358 0.388603 Li\n0.331640 0.736643 0.611396 Li\n0.820180 0.105070 0.071932 Li\n0.179819 0.894931 0.928068 Li\n0.675319 0.969654 0.738345 Li\n0.324680 0.030347 0.261655 Li\n0.150633 0.551851 0.271629 Al\n0.849366 0.448149 0.728371 Al\n0.664929 0.672598 0.088471 B\n0.335071 0.327403 0.911528 B\n0.840324 0.822699 0.429192 B\n0.159675 0.177302 0.570807 B\n0.794036 0.835053 0.966151 O\n0.111543 0.759954 0.396011 O\n0.888457 0.240046 0.603988 O\n0.707768 0.990735 0.317288 O\n0.292231 0.009265 0.682712 O\n0.724318 0.706842 0.590806 O\n0.275682 0.293159 0.409194 O\n0.380312 0.663637 0.100875 O\n0.619688 0.336364 0.899125 O\n0.810160 0.513114 0.215759 O\n0.189839 0.486887 0.784240 O\n0.205963 0.164947 0.033849 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-Li-O",
"density": 2.387219794297198,
"density_atomic": 0.10428667573881975,
"volume": 230.13486459292923,
"volume_molar": 5.774602284842334,
"formula_full": "Li6 Al2 B4 O12",
"formula_reduced": "Li3Al(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.5393682472222223,
"spacegroup": 2
},
{
"id": "jvasp-61409",
"created_at": "2022-09-04T14:35:47.128856Z",
"updated_at": "2022-09-04T14:35:47.128884Z",
"structure_string": "Li6 Al2 B4 O12\n1.0\n4.905678 -0.002843 -0.022757\n0.041431 6.151065 -0.284205\n0.111201 2.386319 7.515209\nLi Al B O\n6 2 4 12\ndirect\n0.679817 0.394927 0.428058 Li\n0.320183 0.605075 0.571942 Li\n0.175345 0.469663 0.238363 Li\n0.824655 0.530339 0.761636 Li\n0.831676 0.236682 0.111364 Li\n0.168324 0.763320 0.888635 Li\n0.650594 0.051822 0.771599 Al\n0.349406 0.948180 0.228400 Al\n0.659687 0.677320 0.070811 B\n0.340313 0.322681 0.929188 B\n0.164900 0.172555 0.588469 B\n0.835100 0.827446 0.411531 B\n0.310106 0.013055 0.715755 O\n0.775646 0.793134 0.909170 O\n0.224354 0.206868 0.090829 O\n0.880288 0.163623 0.600861 O\n0.119712 0.836379 0.399138 O\n0.294036 0.335013 0.466156 O\n0.705965 0.664989 0.533844 O\n0.792270 0.509311 0.182722 O\n0.207730 0.490690 0.817277 O\n0.388482 0.740058 0.104009 O\n0.611518 0.259944 0.895991 O\n0.689894 -0.013054 0.284245 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-Li-O",
"density": 2.3874377385492096,
"density_atomic": 0.10429619672285018,
"volume": 230.1138560572445,
"volume_molar": 5.774075133346272,
"formula_full": "Li6 Al2 B4 O12",
"formula_reduced": "Li3Al(BO3)2",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 2
},
{
"id": "jvasp-2856",
"created_at": "2022-09-04T14:37:03.499407Z",
"updated_at": "2022-09-04T14:37:03.499437Z",
"structure_string": "Na4 Cd1 P2\n1.0\n4.964716 0.120711 7.565596\n2.350454 4.374739 7.565596\n0.196426 0.120711 9.046992\nNa Cd P\n4 1 2\ndirect\n0.793147 0.793146 0.793146 Na\n0.595270 0.595269 0.595269 Na\n0.206854 0.206853 0.206854 Na\n0.404730 0.404730 0.404730 Na\n0.000000 0.000000 0.000000 Cd\n0.094154 0.094154 0.094154 P\n0.905847 0.905846 0.905846 P\n",
"nsites": 7,
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"elements": [
"Na",
"Cd",
"P"
],
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"density": 2.3876166796134672,
"density_atomic": 0.0377932009339193,
"volume": 185.2185003392374,
"volume_molar": 15.934455434271362,
"formula_full": "Na4 Cd1 P2",
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"formula_anonymous": "AB2C4",
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"spacegroup": 166
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{
"id": "jvasp-117765",
"created_at": "2022-09-04T14:38:49.664332Z",
"updated_at": "2022-09-04T14:38:49.664356Z",
"structure_string": "Ca1 Si1 Br1\n1.0\n5.433335 1.523317 0.000000\n1.386719 5.722257 0.000000\n0.000000 0.000000 3.553591\nCa Si Br\n1 1 1\ndirect\n0.433267 -0.029216 0.000000 Ca\n-0.092258 0.451953 0.000000 Si\n-0.014633 -0.136802 0.000000 Br\n",
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],
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"volume": 102.97783135516771,
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"formula_full": "Ca1 Si1 Br1",
"formula_reduced": "CaSiBr",
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"spacegroup": 6
},
{
"id": "jvasp-34307",
"created_at": "2022-09-04T14:37:16.273332Z",
"updated_at": "2022-09-04T14:37:16.273360Z",
"structure_string": "S6 N6 F6\n1.0\n6.494759 -0.031860 -1.103391\n-1.301411 6.363116 -1.103391\n-0.026134 -0.031860 6.587769\nS N F\n6 6 6\ndirect\n0.487228 0.167128 0.278669 S\n0.167128 0.278669 0.487228 S\n0.278669 0.487228 0.167128 S\n0.721332 0.512772 0.832873 S\n0.832872 0.721332 0.512773 S\n0.512773 0.832873 0.721332 S\n0.636035 0.830324 0.530874 N\n0.169677 0.469127 0.363966 N\n0.530874 0.636035 0.830324 N\n0.363966 0.169677 0.469127 N\n0.830324 0.530874 0.636035 N\n0.469127 0.363966 0.169677 N\n0.970453 0.098046 0.322396 F\n0.098046 0.322396 0.970453 F\n0.322396 0.970453 0.098046 F\n0.901955 0.677605 0.029548 F\n0.029548 0.901955 0.677605 F\n0.677605 0.029548 0.901955 F\n",
"nsites": 18,
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],
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"density_atomic": 0.06629334132520592,
"volume": 271.52048215068737,
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"formula_full": "S6 N6 F6",
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},
{
"id": "jvasp-117968",
"created_at": "2022-09-04T14:38:30.070123Z",
"updated_at": "2022-09-04T14:38:30.070150Z",
"structure_string": "Ca2 C2\n1.0\n3.713254 -0.000000 0.000000\n0.000000 3.713254 0.000000\n0.000000 -0.000000 5.251383\nCa C\n2 2\ndirect\n0.000000 0.000000 0.250020 Ca\n0.500000 0.500000 0.749979 Ca\n0.000000 0.000000 0.750020 C\n0.500000 0.500000 0.249980 C\n",
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},
{
"id": "jvasp-112124",
"created_at": "2022-09-04T14:38:44.399085Z",
"updated_at": "2022-09-04T14:38:44.399111Z",
"structure_string": "H20 Pb1 C12 O4\n1.0\n4.062518 -0.188638 -0.299567\n-0.520637 4.482624 -0.154698\n0.203465 1.838311 16.614214\nH Pb C O\n20 1 12 4\ndirect\n0.637015 0.467581 0.376571 H\n0.983112 0.342436 0.470623 H\n0.110358 0.335903 0.924753 H\n0.503271 0.314497 0.973023 H\n0.356719 0.479242 0.790083 H\n0.763625 0.463844 0.830629 H\n0.591171 0.629994 0.651593 H\n-0.000436 0.624779 0.692439 H\n0.814360 0.792333 0.512954 H\n0.220602 0.779353 0.554424 H\n0.033923 -0.041036 0.373182 H\n0.427785 -0.086891 0.417030 H\n0.312941 0.889529 0.883352 H\n0.708485 0.849203 0.927151 H\n0.519826 0.022613 0.745929 H\n0.927077 0.013383 0.787251 H\n0.743004 0.178440 0.608385 H\n0.151493 0.172636 0.649105 H\n0.245977 0.491947 0.327673 H\n0.389129 0.322548 0.511109 H\n0.874374 0.902539 0.150623 Pb\n0.217568 0.577496 0.030152 C\n0.327269 0.471024 0.954012 C\n0.485566 0.725483 0.896817 C\n0.577305 0.615678 0.818187 C\n0.709566 0.874039 0.758777 C\n0.807633 0.771132 0.679906 C\n0.257934 0.079611 0.403831 C\n0.032563 0.929640 0.541729 C\n0.167419 0.188455 0.482753 C\n0.419782 0.333767 0.347036 C\n0.530706 0.227338 0.270990 C\n0.934909 0.031965 0.620706 C\n-0.017529 0.418926 0.067837 O\n0.765426 0.386805 0.233357 O\n0.389447 -0.027910 0.246629 O\n0.360482 0.831932 0.054724 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
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"C",
"O"
],
"chemical_system": "C-H-O-Pb",
"density": 2.3893858103010124,
"density_atomic": 0.1222547961096283,
"volume": 302.64661328150567,
"volume_molar": 4.925893258698682,
"formula_full": "H20 Pb1 C12 O4",
"formula_reduced": "H20Pb(C3O)4",
"formula_anonymous": "AB4C12D20",
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}
]
}