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{
"id": "jvasp-11732",
"created_at": "2022-09-04T14:38:03.660817Z",
"updated_at": "2022-09-04T14:38:03.660836Z",
"structure_string": "Ba2 Ca1 W1 O6\n1.0\n5.182212 -0.000000 2.991951\n1.727404 4.885836 2.991951\n0.000000 0.000000 5.983903\nBa Ca W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ca\n0.499999 0.500000 0.500001 W\n0.270302 0.729699 0.729697 O\n0.270302 0.729699 0.270302 O\n0.729697 0.270304 0.729697 O\n0.270303 0.270304 0.729698 O\n0.729697 0.270304 0.270302 O\n0.729696 0.729699 0.270304 O\n",
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{
"id": "jvasp-44754",
"created_at": "2022-09-04T14:38:07.730717Z",
"updated_at": "2022-09-04T14:38:07.730747Z",
"structure_string": "Li2 Mn2 Cu2 O8\n1.0\n5.717924 0.000306 0.000259\n-0.000620 5.837567 -0.001994\n-2.858778 -2.917500 4.173627\nLi Mn Cu O\n2 2 2 8\ndirect\n0.619882 0.869897 0.739766 Li\n0.380118 0.130106 0.260236 Li\n0.000000 0.500001 0.000001 Mn\n0.500000 0.500001 0.000001 Mn\n0.000000 0.500001 0.500001 Cu\n0.000000 0.000000 0.500000 Cu\n0.208256 0.726276 0.452557 O\n0.753257 0.284789 0.006530 O\n0.753299 0.721785 0.006582 O\n0.744297 0.726262 0.452556 O\n0.255703 0.273740 0.547446 O\n0.246744 0.715213 -0.006529 O\n0.246701 0.278218 0.993420 O\n0.791744 0.273726 0.547445 O\n",
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"density_atomic": 0.10051580848721306,
"volume": 139.2815738211068,
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"formula_full": "Li2 Mn2 Cu2 O8",
"formula_reduced": "LiMnCuO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-45257",
"created_at": "2022-09-04T14:38:10.792235Z",
"updated_at": "2022-09-04T14:38:10.792260Z",
"structure_string": "Sr6 Cd2 Pt2 O12\n1.0\n6.831430 0.035789 -0.047679\n-0.048262 6.831354 -0.047679\n0.035351 0.035789 6.831505\nSr Cd Pt O\n6 2 2 12\ndirect\n0.750000 0.386512 0.113488 Sr\n0.113488 0.750000 0.386512 Sr\n0.386512 0.113488 0.750000 Sr\n0.886512 0.250000 0.613488 Sr\n0.250000 0.613488 0.886513 Sr\n0.613488 0.886512 0.250000 Sr\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.948161 0.082960 0.285402 O\n0.582960 0.448161 0.785402 O\n0.214599 0.417040 0.551839 O\n0.551839 0.214599 0.417040 O\n0.417040 0.551839 0.214599 O\n0.917040 0.714598 0.051839 O\n0.051839 0.917040 0.714599 O\n0.714598 0.051839 0.917040 O\n0.785402 0.582960 0.448161 O\n0.448161 0.785401 0.582960 O\n0.285402 0.948160 0.082960 O\n0.082960 0.285401 0.948161 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 6.940646693866062,
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"volume": 318.84709900634977,
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"formula_full": "Sr6 Cd2 Pt2 O12",
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"formula_anonymous": "ABC3D6",
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"spacegroup": 167
},
{
"id": "jvasp-43057",
"created_at": "2022-09-04T14:38:10.420861Z",
"updated_at": "2022-09-04T14:38:10.420882Z",
"structure_string": "Li1 Co2 Ni1 O6\n1.0\n-2.822841 0.037408 -0.021126\n-0.078253 -5.773354 0.118621\n1.388443 1.525823 5.885003\nLi Co Ni O\n1 2 1 6\ndirect\n0.666650 0.833325 0.333329 Li\n0.338916 0.655460 0.677793 Co\n0.994419 0.011206 0.988874 Co\n0.666669 0.333336 0.333331 Ni\n0.178409 0.560130 0.356884 O\n0.154934 0.106542 0.309783 O\n0.837553 0.876805 0.675215 O\n0.828064 0.439559 0.655968 O\n0.495777 0.789861 0.991453 O\n0.505272 0.227106 0.010697 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Co",
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],
"chemical_system": "Co-Li-Ni-O",
"density": 4.820636647550929,
"density_atomic": 0.10386706375974136,
"volume": 96.27691048561226,
"volume_molar": 5.79793106882277,
"formula_full": "Li1 Co2 Ni1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 12
},
{
"id": "jvasp-44413",
"created_at": "2022-09-04T14:38:19.106932Z",
"updated_at": "2022-09-04T14:38:19.106953Z",
"structure_string": "Li4 Ti2 Fe6 O16\n1.0\n5.656889 -0.000242 0.000044\n-2.828654 4.899372 -0.000090\n-0.000257 0.000443 9.350608\nLi Ti Fe O\n4 2 6 16\ndirect\n0.333323 0.666678 0.894099 Li\n0.000130 0.000066 0.995904 Li\n-0.000131 0.999933 0.495904 Li\n0.666676 0.333354 0.394099 Li\n0.333237 0.666632 0.495981 Ti\n0.666763 0.333396 0.995981 Ti\n0.826443 0.173436 0.715322 Fe\n0.826441 0.653029 0.715323 Fe\n0.346862 0.173443 0.715326 Fe\n0.173557 0.346992 0.215322 Fe\n0.173559 0.826588 0.215323 Fe\n0.653138 0.826579 0.215326 Fe\n0.329577 0.164806 0.100364 O\n0.835342 0.670574 0.100339 O\n0.666586 0.333313 0.602119 O\n0.517354 0.034834 0.837524 O\n0.517343 0.482541 0.837518 O\n0.670423 0.835229 0.600364 O\n0.482645 0.517480 0.337524 O\n0.034863 0.517439 0.337497 O\n0.164646 0.329430 0.600329 O\n0.999908 -0.000044 0.806274 O\n0.000091 0.000048 0.306275 O\n0.333414 0.666726 0.102119 O\n0.965137 0.482576 0.837497 O\n0.164658 0.835233 0.600339 O\n0.482657 0.965196 0.337518 O\n0.835354 0.164785 0.100329 O\n",
"nsites": 28,
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"elements": [
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"Ti",
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"O"
],
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"density": 4.578673010105665,
"density_atomic": 0.10804653256768712,
"volume": 259.14760367214046,
"volume_molar": 5.573654810465438,
"formula_full": "Li4 Ti2 Fe6 O16",
"formula_reduced": "Li2TiFe3O8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 186
},
{
"id": "jvasp-55692",
"created_at": "2022-09-04T14:38:10.412568Z",
"updated_at": "2022-09-04T14:38:10.412606Z",
"structure_string": "K4 Li2 Al2 H12\n1.0\n5.330199 0.000944 7.991785\n2.421303 4.748507 7.991785\n0.001541 0.000944 9.606230\nK Li Al H\n4 2 2 12\ndirect\n0.714264 0.714263 0.714264 K\n0.872789 0.872789 0.872789 K\n0.127211 0.127210 0.127211 K\n0.285736 0.285736 0.285736 K\n0.592941 0.592940 0.592941 Li\n0.407059 0.407059 0.407059 Li\n0.500000 0.499999 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.830823 0.393727 0.393727 H\n0.169177 0.606272 0.606272 H\n0.189779 0.189778 0.732799 H\n0.393727 0.830822 0.393727 H\n0.393728 0.393727 0.830822 H\n0.810222 0.267200 0.810222 H\n0.810221 0.810221 0.267201 H\n0.267201 0.810221 0.810222 H\n0.732799 0.189778 0.189778 H\n0.189778 0.732799 0.189778 H\n0.606273 0.169177 0.606273 H\n0.606272 0.606272 0.169177 H\n",
"nsites": 20,
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"elements": [
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"Li",
"Al",
"H"
],
"chemical_system": "Al-H-K-Li",
"density": 1.6147448025977373,
"density_atomic": 0.08229233809444365,
"volume": 243.03599172315157,
"volume_molar": 7.317984759515069,
"formula_full": "K4 Li2 Al2 H12",
"formula_reduced": "K2LiAlH6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 166
},
{
"id": "jvasp-112272",
"created_at": "2022-09-04T14:38:26.231063Z",
"updated_at": "2022-09-04T14:38:26.231091Z",
"structure_string": "Tl2 Sb2 P4 Se12\n1.0\n7.807242 -0.000000 0.000000\n0.000000 6.957693 0.102866\n-0.000000 -0.036020 10.093638\nTl Sb P Se\n2 2 4 12\ndirect\n0.777840 0.190383 0.000778 Tl\n0.277840 0.809616 -0.000778 Tl\n0.512772 0.309113 0.516895 Sb\n0.012772 0.690887 0.483106 Sb\n0.288343 0.302333 0.808417 P\n0.788343 0.697666 0.191583 P\n0.069773 0.194800 0.678482 P\n0.569773 0.805200 0.321518 P\n0.876702 0.432216 0.305605 Se\n0.376702 0.567783 0.694396 Se\n0.195737 0.340202 0.008055 Se\n0.695737 0.659798 0.991946 Se\n0.990610 0.916126 0.227516 Se\n0.972059 0.923747 0.765110 Se\n0.695187 0.851580 0.523556 Se\n0.195187 0.148420 0.476444 Se\n0.872304 0.429732 0.678514 Se\n0.472060 0.076253 0.234890 Se\n0.490610 0.083873 0.772485 Se\n0.372304 0.570268 0.321486 Se\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.220085941889919,
"density_atomic": 0.03647509691563736,
"volume": 548.3193107411795,
"volume_molar": 16.510280353547813,
"formula_full": "Tl2 Sb2 P4 Se12",
"formula_reduced": "TlSb(PSe3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 4
},
{
"id": "jvasp-108861",
"created_at": "2022-09-04T14:38:02.444170Z",
"updated_at": "2022-09-04T14:38:02.444191Z",
"structure_string": "K2 Cu1 As1 F6\n1.0\n5.185555 -0.000000 2.993881\n1.728518 4.888988 2.993881\n-0.000000 -0.000000 5.987763\nK Cu As F\n2 1 1 6\ndirect\n0.749999 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 As\n0.754166 0.245834 0.245834 F\n0.245833 0.245834 0.754166 F\n0.245834 0.754167 0.754166 F\n0.245834 0.754167 0.245833 F\n0.754166 0.245834 0.754166 F\n0.754166 0.754167 0.245833 F\n",
"nsites": 10,
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],
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"density": 3.616969720302879,
"density_atomic": 0.06587508391852863,
"volume": 151.80246316448802,
"volume_molar": 9.14175800891262,
"formula_full": "K2 Cu1 As1 F6",
"formula_reduced": "K2CuAsF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-46766",
"created_at": "2022-09-04T14:38:07.706079Z",
"updated_at": "2022-09-04T14:38:07.706108Z",
"structure_string": "Li4 Mn2 Si4 O12\n1.0\n-1.773814 1.582198 4.543495\n-7.532286 -0.360497 0.185043\n0.499184 -7.524367 -0.185044\nLi Mn Si O\n4 2 4 12\ndirect\n0.496756 0.795957 0.584946 Li\n0.250000 0.794785 0.794784 Li\n0.003246 0.584947 0.795958 Li\n0.750001 0.221340 0.221341 Li\n0.750001 0.960680 0.960680 Mn\n0.250000 0.184274 0.184274 Mn\n0.858210 0.777501 0.368567 Si\n0.353054 0.616120 0.198899 Si\n0.641791 0.368566 0.777501 Si\n0.146947 0.198899 0.616120 Si\n0.832807 0.217570 0.978015 O\n0.295112 0.363124 0.702477 O\n0.374194 0.400929 0.166419 O\n0.808319 0.276807 0.625440 O\n0.204889 0.702477 0.363124 O\n0.667194 0.978015 0.217570 O\n0.691682 0.625440 0.276807 O\n0.138648 0.752208 -0.003753 O\n0.878207 0.792528 0.585826 O\n0.125806 0.166419 0.400929 O\n0.621795 0.585825 0.792528 O\n0.361352 -0.003753 0.752207 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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],
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"density_atomic": 0.08672475780453723,
"volume": 253.67611921827717,
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"formula_full": "Li4 Mn2 Si4 O12",
"formula_reduced": "Li2Mn(SiO3)2",
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"spacegroup": 5
},
{
"id": "jvasp-45795",
"created_at": "2022-09-04T14:38:07.692112Z",
"updated_at": "2022-09-04T14:38:07.692132Z",
"structure_string": "Li3 Mn1 Fe3 O8\n1.0\n5.629781 -0.001021 -0.009302\n-2.813734 4.859440 -0.012111\n-2.806476 -1.628647 4.793410\nLi Mn Fe O\n3 1 3 8\ndirect\n0.999999 0.500000 0.500000 Li\n-0.000000 0.000000 0.500000 Li\n0.499999 -0.000000 0.500000 Li\n-0.000000 -0.000000 0.000000 Mn\n0.000001 0.500000 0.000000 Fe\n0.500001 0.500000 0.000001 Fe\n0.500000 -0.000001 0.000000 Fe\n0.015327 0.256025 0.774574 O\n0.520833 0.257099 0.784529 O\n0.519912 0.762670 0.781652 O\n0.024465 0.762672 0.781642 O\n0.975534 0.237327 0.218358 O\n0.480087 0.237329 0.218348 O\n0.479167 0.742900 0.215472 O\n0.984673 0.743975 0.225426 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 4.7121312638514175,
"density_atomic": 0.11464228476616703,
"volume": 130.84177474825384,
"volume_molar": 5.252983898814655,
"formula_full": "Li3 Mn1 Fe3 O8",
"formula_reduced": "Li3MnFe3O8",
"formula_anonymous": "AB3C3D8",
"energy_above_hull": 2.853972116091954,
"spacegroup": 12
},
{
"id": "jvasp-117404",
"created_at": "2022-09-04T14:38:26.505068Z",
"updated_at": "2022-09-04T14:38:26.505090Z",
"structure_string": "Li4 Mn6 Te2 O16\n1.0\n5.527278 0.061799 1.648279\n-3.035501 4.999880 0.020186\n-0.329229 -0.260882 11.413485\nLi Mn Te O\n4 6 2 16\ndirect\n0.884722 0.940325 0.165240 Li\n0.902634 0.433908 0.652927 Li\n0.097377 0.566096 0.347061 Li\n0.115276 0.059674 0.834767 Li\n0.000003 0.500000 0.000001 Mn\n-0.000001 0.000000 0.499999 Mn\n0.499999 0.000002 0.500000 Mn\n0.500001 0.500000 0.499999 Mn\n0.499998 0.500000 0.000001 Mn\n0.499998 -0.000003 0.000001 Mn\n0.513993 0.740913 0.750165 Te\n0.486009 0.259090 0.249836 Te\n0.289914 0.606256 0.630778 O\n0.209126 0.364068 0.424855 O\n0.285207 0.864318 0.850468 O\n0.710086 0.393744 0.369222 O\n0.721659 0.857323 0.914373 O\n0.278342 0.142677 0.085629 O\n0.714795 0.135682 0.149533 O\n0.731762 0.361009 0.911884 O\n0.744838 0.601520 0.105204 O\n0.736962 0.083246 0.610547 O\n0.279392 0.136747 0.588832 O\n0.268238 0.638991 0.088119 O\n0.255164 0.398482 0.894798 O\n0.720608 0.863254 0.411165 O\n0.790874 0.635936 0.575143 O\n0.263037 0.916753 0.389450 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density_atomic": 0.08706244556981202,
"volume": 321.6082412657232,
"volume_molar": 6.917036065993664,
"formula_full": "Li4 Mn6 Te2 O16",
"formula_reduced": "Li2Mn3TeO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.9021955350574715,
"spacegroup": 2
},
{
"id": "jvasp-46189",
"created_at": "2022-09-04T14:38:07.678189Z",
"updated_at": "2022-09-04T14:38:07.678207Z",
"structure_string": "Li4 Fe2 B2 O8\n1.0\n3.599127 3.469928 0.000000\n-3.599127 3.469928 0.000000\n0.000000 0.000000 6.074255\nLi Fe B O\n4 2 2 8\ndirect\n0.307192 0.692809 0.500000 Li\n0.175006 0.175006 0.749999 Li\n0.824995 0.824995 0.250000 Li\n0.692809 0.307192 0.000000 Li\n0.317616 0.682385 0.000000 Fe\n0.682385 0.317616 0.500000 Fe\n0.179863 0.179863 0.250000 B\n0.820137 0.820137 0.749999 B\n0.217690 0.883747 0.244277 O\n0.116254 0.782311 0.755722 O\n0.294785 0.304301 0.046934 O\n0.695700 0.705216 0.953066 O\n0.705216 0.695700 0.546933 O\n0.304301 0.294785 0.453066 O\n0.883747 0.217690 0.255723 O\n0.782311 0.116254 0.744277 O\n",
"nsites": 16,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.1638309652015173,
"density_atomic": 0.10545795178419445,
"volume": 151.71923718698665,
"volume_molar": 5.7104662646241255,
"formula_full": "Li4 Fe2 B2 O8",
"formula_reduced": "Li2FeBO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 20
}
]
}