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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_anonymous&page=1146",
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"results": [
{
"id": "jvasp-102713",
"created_at": "2022-09-04T14:36:48.881355Z",
"updated_at": "2022-09-04T14:36:48.881384Z",
"structure_string": "Mn3 V2 Ga2 Co1\n1.0\n4.071430 -0.000000 0.000000\n-2.035715 3.324661 1.174324\n0.000000 -0.000968 7.060645\nMn V Ga Co\n3 2 2 1\ndirect\n0.500395 0.000790 0.498814 Mn\n0.249219 0.498440 0.252341 Mn\n0.750148 0.500298 0.749552 Mn\n0.873680 0.747361 0.378957 V\n0.376843 0.753686 0.869470 V\n0.625917 0.251834 0.122249 Ga\n0.123976 0.247953 0.628070 Ga\n0.999816 0.999634 0.000547 Co\n",
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],
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"volume": 95.57839819931752,
"volume_molar": 7.194832094645259,
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"formula_anonymous": "AB2C2D3",
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{
"id": "jvasp-101823",
"created_at": "2022-09-04T14:36:53.785851Z",
"updated_at": "2022-09-04T14:36:53.785874Z",
"structure_string": "H4 C6 S2 O4\n1.0\n5.338804 0.013718 0.473181\n2.167993 5.032535 0.332034\n0.130679 -0.011362 7.669391\nH C S O\n4 6 2 4\ndirect\n0.703144 0.439344 0.068003 H\n0.203121 0.439392 0.568005 H\n0.575267 0.763804 0.154536 H\n0.075282 0.763841 0.654551 H\n0.725545 0.557166 0.170672 C\n0.225548 0.557194 0.670677 C\n0.004168 0.564692 0.143827 C\n0.504178 0.564697 0.643824 C\n0.182200 0.444882 0.850062 C\n0.682193 0.444865 0.350060 C\n0.274740 0.129580 0.900229 S\n0.774706 0.129568 0.400234 S\n0.063407 0.642831 0.966393 O\n0.563420 0.642822 0.466387 O\n0.159594 0.541008 0.251580 O\n0.659613 0.541008 0.751574 O\n",
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"elements": [
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"S",
"O"
],
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"density_atomic": 0.07784795653635206,
"volume": 205.52883738866805,
"volume_molar": 7.735772431210687,
"formula_full": "H4 C6 S2 O4",
"formula_reduced": "H2C3SO2",
"formula_anonymous": "AB2C2D3",
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"spacegroup": 1
},
{
"id": "jvasp-105503",
"created_at": "2022-09-04T14:36:48.661201Z",
"updated_at": "2022-09-04T14:36:48.661221Z",
"structure_string": "Ga2 Ag2 Te1 Se3\n1.0\n6.468860 0.000764 2.990757\n3.611740 5.366701 2.990757\n-0.014681 -0.007817 6.196890\nGa Ag Te Se\n2 2 1 3\ndirect\n0.742942 0.512431 0.613449 Ga\n0.487568 0.257058 0.386552 Ga\n0.271157 0.994674 0.127215 Ag\n0.005326 0.728843 0.872786 Ag\n0.857393 0.142607 0.000001 Te\n0.394702 0.605298 0.500001 Se\n0.120029 0.379112 0.281731 Se\n0.620888 0.879971 0.718271 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"Ag",
"Te",
"Se"
],
"chemical_system": "Ag-Ga-Se-Te",
"density": 5.547450204164471,
"density_atomic": 0.037136886406864224,
"volume": 215.41924415400948,
"volume_molar": 16.216062633853152,
"formula_full": "Ga2 Ag2 Te1 Se3",
"formula_reduced": "Ga2Ag2TeSe3",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 0.4853858795833333,
"spacegroup": 5
},
{
"id": "jvasp-96978",
"created_at": "2022-09-04T14:36:54.095066Z",
"updated_at": "2022-09-04T14:36:54.095097Z",
"structure_string": "K8 V4 O8 F12\n1.0\n5.659324 0.000000 0.000000\n-0.000000 7.303742 0.000000\n0.000000 0.000000 11.376050\nK V O F\n8 4 8 12\ndirect\n0.749999 0.812627 0.589413 K\n0.250000 0.187373 0.410587 K\n0.749999 0.312627 0.910587 K\n0.250000 0.687373 0.089413 K\n0.749999 0.526665 0.284984 K\n0.250000 0.473334 0.715016 K\n0.749999 0.026666 0.215016 K\n0.250000 0.973334 0.784984 K\n0.749999 0.796533 0.928779 V\n0.749999 0.296533 0.571220 V\n0.250000 0.703467 0.428779 V\n0.250000 0.203467 0.071220 V\n0.019709 0.327179 0.114395 O\n0.519709 0.672821 0.885605 O\n0.980290 0.172821 0.614395 O\n0.019709 0.827179 0.385605 O\n0.519709 0.172821 0.614395 O\n0.480290 0.327179 0.114395 O\n0.980290 0.672821 0.885605 O\n0.480290 0.827179 0.385605 O\n0.749999 0.468154 0.694961 F\n0.250000 0.031846 0.194961 F\n0.749999 0.968154 0.805039 F\n0.500000 0.000000 0.000000 F\n0.250000 0.275527 0.909314 F\n0.500000 0.500000 0.500000 F\n0.749999 0.224473 0.409314 F\n0.250000 0.775526 0.590686 F\n0.000000 0.000000 0.000000 F\n0.250000 0.531846 0.305039 F\n0.000000 0.500000 0.500000 F\n0.749999 0.724473 0.090686 F\n",
"nsites": 32,
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],
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"density": 3.081251969469336,
"density_atomic": 0.06805319260006472,
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"formula_full": "K8 V4 O8 F12",
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{
"id": "jvasp-101829",
"created_at": "2022-09-04T14:36:55.063251Z",
"updated_at": "2022-09-04T14:36:55.063276Z",
"structure_string": "H4 C6 S2 O4\n1.0\n4.481041 -0.127399 1.672479\n0.062840 6.212370 2.272410\n-0.034179 -0.058347 6.960962\nH C S O\n4 6 2 4\ndirect\n0.745524 0.838919 0.994729 H\n0.689835 0.557262 0.115200 H\n0.745848 0.339764 0.495490 H\n0.690670 0.058038 0.615430 H\n0.672686 0.709989 0.151257 C\n0.673197 0.210583 0.651851 C\n0.156497 0.244177 0.652368 C\n0.156013 0.744271 0.151566 C\n0.357608 0.745863 0.275947 C\n0.358040 0.246070 0.776673 C\n0.248901 0.797943 0.501228 S\n0.249201 0.297928 0.002069 S\n0.254806 0.279729 0.456254 O\n0.254193 0.780533 0.955345 O\n0.867776 0.704918 0.270964 O\n0.868145 0.205477 0.771660 O\n",
"nsites": 16,
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"elements": [
"H",
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"S",
"O"
],
"chemical_system": "C-H-O-S",
"density": 1.7409829492675772,
"density_atomic": 0.08214091956773245,
"volume": 194.78720331109253,
"volume_molar": 7.331474728663358,
"formula_full": "H4 C6 S2 O4",
"formula_reduced": "H2C3SO2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 4.326515875,
"spacegroup": 1
},
{
"id": "jvasp-104954",
"created_at": "2022-09-04T14:36:42.494156Z",
"updated_at": "2022-09-04T14:36:42.494181Z",
"structure_string": "K2 Fe2 Se1 S3\n1.0\n5.111069 -0.073785 -0.980167\n-1.991559 5.555333 -2.901862\n0.053730 -0.008275 6.562568\nK Fe Se S\n2 2 1 3\ndirect\n0.237232 0.365193 0.645432 K\n0.751850 0.629828 0.345669 K\n0.250626 0.001792 0.008501 Fe\n0.755981 0.001303 0.007240 Fe\n0.407934 0.923183 0.685001 Se\n0.108872 0.302717 0.094521 S\n0.591716 0.077335 0.298196 S\n0.895789 0.698647 0.915440 S\n",
"nsites": 8,
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"elements": [
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"Se",
"S"
],
"chemical_system": "Fe-K-S-Se",
"density": 3.267099979882503,
"density_atomic": 0.04311823301814334,
"volume": 185.53635991144978,
"volume_molar": 13.966575943559647,
"formula_full": "K2 Fe2 Se1 S3",
"formula_reduced": "K2Fe2SeS3",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.6555562958333336,
"spacegroup": 1
},
{
"id": "jvasp-103817",
"created_at": "2022-09-04T14:36:48.997013Z",
"updated_at": "2022-09-04T14:36:48.997041Z",
"structure_string": "H6 C4 N2 O4\n1.0\n3.979473 -0.019599 0.976201\n0.358630 4.535732 0.098388\n0.224173 -0.157264 7.493171\nH C N O\n6 4 2 4\ndirect\n0.863299 0.183712 0.136004 H\n0.748183 0.634277 0.439784 H\n0.679350 0.103337 0.374305 H\n0.863320 0.183706 0.636000 H\n0.748181 0.634271 0.939783 H\n0.679350 0.103331 0.874298 H\n0.917901 0.111056 0.765160 C\n0.124630 0.814726 0.730237 C\n0.917895 0.111063 0.265162 C\n0.124627 0.814734 0.230234 C\n0.968801 0.599396 0.333340 N\n0.968801 0.599389 0.833343 N\n0.133838 0.316058 0.818534 O\n0.406550 0.783877 0.614170 O\n0.133843 0.316064 0.318529 O\n0.406544 0.783887 0.114165 O\n",
"nsites": 16,
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"elements": [
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"O"
],
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"density": 1.8062339146456659,
"density_atomic": 0.11912156247868354,
"volume": 134.3165726428677,
"volume_molar": 5.055458167850715,
"formula_full": "H6 C4 N2 O4",
"formula_reduced": "H3C2NO2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 4.29355503125,
"spacegroup": 1
},
{
"id": "jvasp-43005",
"created_at": "2022-09-04T14:38:13.128885Z",
"updated_at": "2022-09-04T14:38:13.128925Z",
"structure_string": "Li2 Fe4 O4 F6\n1.0\n3.749176 0.000000 0.000000\n-1.874588 4.760174 0.000000\n0.000000 -0.000000 10.310454\nLi Fe O F\n2 4 4 6\ndirect\n0.173514 0.347028 0.250000 Li\n0.826486 0.652971 0.750000 Li\n0.156643 0.313286 0.559487 Fe\n0.156643 0.313286 0.940513 Fe\n0.843357 0.686713 0.059487 Fe\n0.843357 0.686713 0.440513 Fe\n0.321199 0.642397 0.444341 O\n0.321199 0.642397 0.055659 O\n0.678801 0.357602 0.944341 O\n0.678801 0.357602 0.555659 O\n0.037604 0.075206 0.118658 F\n0.037604 0.075206 0.381341 F\n0.244864 0.489728 0.750000 F\n0.755136 0.510271 0.250000 F\n0.962397 0.924793 0.618658 F\n0.962397 0.924793 0.881341 F\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "F-Fe-Li-O",
"density": 3.7473332235687398,
"density_atomic": 0.08695279320436612,
"volume": 184.00788991786638,
"volume_molar": 6.925758837724851,
"formula_full": "Li2 Fe4 O4 F6",
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"formula_anonymous": "AB2C2D3",
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"spacegroup": 63
},
{
"id": "jvasp-54929",
"created_at": "2022-09-04T14:38:11.260518Z",
"updated_at": "2022-09-04T14:38:11.260546Z",
"structure_string": "Ca4 Zn4 Cu2 P6\n1.0\n2.026239 -3.509547 0.000000\n2.026239 3.509547 -0.000000\n0.000000 0.000000 21.427027\nCa Zn Cu P\n4 4 2 6\ndirect\n0.000000 0.000000 0.658923 Ca\n0.000000 0.000000 0.341077 Ca\n0.000000 0.000000 0.158923 Ca\n0.000000 0.000000 0.841077 Ca\n0.333333 0.666667 0.956847 Zn\n0.666667 0.333333 0.456847 Zn\n0.666667 0.333333 0.043153 Zn\n0.333333 0.666667 0.543153 Zn\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.576332 P\n0.333333 0.666667 0.423669 P\n0.333333 0.666667 0.750000 P\n0.666667 0.333333 0.923669 P\n0.333333 0.666667 0.076331 P\n0.666667 0.333333 0.250000 P\n",
"nsites": 16,
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"elements": [
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"P"
],
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"density": 4.004362631801912,
"density_atomic": 0.052503268086490924,
"volume": 304.74293473774816,
"volume_molar": 11.470030303788832,
"formula_full": "Ca4 Zn4 Cu2 P6",
"formula_reduced": "Ca2Zn2CuP3",
"formula_anonymous": "AB2C2D3",
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},
{
"id": "jvasp-108734",
"created_at": "2022-09-04T14:38:19.160571Z",
"updated_at": "2022-09-04T14:38:19.160601Z",
"structure_string": "Ta1 Tl3 Se2 S2\n1.0\n6.513932 0.165117 4.361279\n3.372008 5.641188 2.284049\n-0.057927 0.100961 6.645328\nTa Tl Se S\n1 3 2 2\ndirect\n0.010647 -0.010647 -0.010647 Ta\n0.463104 0.036896 0.036896 Tl\n0.963104 0.536896 0.536896 Tl\n0.518397 0.481603 0.481603 Tl\n0.006411 0.640551 -0.006411 Se\n0.359449 -0.006411 0.640551 Se\n0.011084 -0.011084 0.332199 S\n0.667800 0.332200 -0.011084 S\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "S-Se-Ta-Tl",
"density": 6.976069720490648,
"density_atomic": 0.03307461741274412,
"volume": 241.87732544768565,
"volume_molar": 18.207741256228662,
"formula_full": "Ta1 Tl3 Se2 S2",
"formula_reduced": "TaTl3(SeS)2",
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},
{
"id": "jvasp-89268",
"created_at": "2022-09-04T14:38:12.172003Z",
"updated_at": "2022-09-04T14:38:12.172029Z",
"structure_string": "Pb8 C4 Br8 O12\n1.0\n8.381912 0.000000 0.000000\n0.000000 8.381912 -0.000000\n-0.000000 -0.000000 9.134068\nPb C Br O\n8 4 8 12\ndirect\n0.161142 0.661142 0.252295 Pb\n0.338858 0.161142 0.252295 Pb\n0.661142 0.838858 0.252295 Pb\n0.661142 0.838858 0.747705 Pb\n0.338858 0.161142 0.747705 Pb\n0.838858 0.338858 0.252295 Pb\n0.161142 0.661142 0.747705 Pb\n0.838858 0.338858 0.747705 Pb\n0.674820 0.174820 0.000000 C\n0.825180 0.674820 0.000000 C\n0.174820 0.325180 0.000000 C\n0.325180 0.825180 0.000000 C\n0.849963 0.650037 0.500000 Br\n0.650037 0.150037 0.500000 Br\n0.349963 0.849963 0.500000 Br\n0.500000 0.500000 0.232992 Br\n0.000000 0.000000 0.767008 Br\n0.500000 0.500000 0.767008 Br\n0.000000 0.000000 0.232992 Br\n0.150037 0.349963 0.500000 Br\n0.625343 0.125343 0.125675 O\n0.125343 0.374657 0.874326 O\n0.874657 0.625343 0.874326 O\n0.874657 0.625343 0.125675 O\n0.125343 0.374657 0.125675 O\n0.714193 0.785807 0.000000 O\n0.785807 0.285807 0.000000 O\n0.285807 0.214193 0.000000 O\n0.214193 0.714193 0.000000 O\n0.374657 0.874657 0.874326 O\n0.374657 0.874657 0.125675 O\n0.625343 0.125343 0.874326 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Br-C-O-Pb",
"density": 6.564421586352158,
"density_atomic": 0.04986542719332338,
"volume": 641.7271805561624,
"volume_molar": 12.076785658834828,
"formula_full": "Pb8 C4 Br8 O12",
"formula_reduced": "Pb2CBr2O3",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.81704504375,
"spacegroup": 127
},
{
"id": "jvasp-60699",
"created_at": "2022-09-04T14:37:06.734077Z",
"updated_at": "2022-09-04T14:37:06.734102Z",
"structure_string": "Co2 Sb4 Br4 O6\n1.0\n5.255174 -0.022902 0.030896\n0.992398 8.015466 0.061895\n1.123839 0.250242 7.875437\nCo Sb Br O\n2 4 4 6\ndirect\n0.528607 0.286518 0.483170 Co\n0.471392 0.713482 0.516830 Co\n0.100580 0.033715 0.299423 Sb\n0.073935 0.481887 0.291736 Sb\n0.899419 0.966285 0.700577 Sb\n0.926065 0.518113 0.708264 Sb\n0.649150 0.788383 0.213056 Br\n0.350849 0.211617 0.786945 Br\n0.752465 0.305424 0.124004 Br\n0.247535 0.694577 0.875997 Br\n0.216653 0.914011 0.517692 O\n0.770059 0.752700 0.637586 O\n0.765295 0.465805 0.484864 O\n0.234705 0.534195 0.515137 O\n0.783346 0.085989 0.482308 O\n0.229941 0.247301 0.362414 O\n",
"nsites": 16,
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"elements": [
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"O"
],
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"density": 5.1110279380061945,
"density_atomic": 0.04825675722302385,
"volume": 331.5597839708595,
"volume_molar": 12.479373058923173,
"formula_full": "Co2 Sb4 Br4 O6",
"formula_reduced": "CoSb2Br2O3",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.84456897625,
"spacegroup": 2
}
]
}