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{
"id": "jvasp-117329",
"created_at": "2022-09-04T14:38:26.289609Z",
"updated_at": "2022-09-04T14:38:26.289637Z",
"structure_string": "Nd1 Sb12 Ru4\n1.0\n7.682550 0.000000 -2.716192\n-3.841275 6.653284 -2.716192\n0.000000 0.000000 8.148575\nNd Sb Ru\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.157707 0.338838 0.496545 Sb\n0.842292 0.661161 0.503454 Sb\n0.157707 0.661161 0.818868 Sb\n0.842292 0.338838 0.181131 Sb\n0.503453 0.842292 0.661161 Sb\n0.496546 0.157707 0.338838 Sb\n0.181130 0.842292 0.338838 Sb\n0.338838 0.496546 0.157707 Sb\n0.661161 0.503454 0.842292 Sb\n0.661161 0.818868 0.157707 Sb\n0.338838 0.181131 0.842292 Sb\n0.818869 0.157707 0.661161 Sb\n-0.000000 0.500000 -0.000000 Ru\n-0.000000 -0.000000 0.500000 Ru\n0.500000 -0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n",
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{
"id": "jvasp-117328",
"created_at": "2022-09-04T14:38:26.128219Z",
"updated_at": "2022-09-04T14:38:26.128247Z",
"structure_string": "Tb6 Ni1 Br10\n1.0\n7.173240 -0.014649 -0.902904\n-2.892420 8.061175 -2.903176\n-0.017298 -0.016241 9.039724\nTb Ni Br\n6 1 10\ndirect\n0.120055 0.039499 0.750387 Tb\n0.879945 0.960502 0.249613 Tb\n0.977078 0.301293 0.095468 Tb\n0.022922 0.698708 0.904532 Tb\n0.365426 0.139309 0.179667 Tb\n0.634574 0.860691 0.820333 Tb\n0.000000 0.000000 0.000000 Ni\n0.200544 0.727934 0.637514 Br\n0.799456 0.272067 0.362486 Br\n0.730012 0.915121 0.535401 Br\n0.269988 0.084879 0.464598 Br\n0.448692 0.816886 0.089069 Br\n0.373621 0.470784 0.276988 Br\n0.089141 0.369531 0.818487 Br\n0.551308 0.183114 0.910931 Br\n0.626379 0.529217 0.723012 Br\n0.910859 0.630469 0.181513 Br\n",
"nsites": 17,
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"elements": [
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],
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"volume": 521.8294190731215,
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"formula_anonymous": "AB6C10",
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{
"id": "jvasp-117327",
"created_at": "2022-09-04T14:38:26.291723Z",
"updated_at": "2022-09-04T14:38:26.291741Z",
"structure_string": "Sm4 Ge10 Pt6\n1.0\n8.173603 -0.017480 -2.231631\n-1.816083 5.592238 -6.100572\n0.006079 0.017480 8.472775\nSm Ge Pt\n4 10 6\ndirect\n0.596770 0.368608 0.228162 Sm\n0.403231 0.631392 0.771839 Sm\n0.140447 0.868608 0.271839 Sm\n0.859553 0.131392 0.728162 Sm\n0.740919 0.895720 0.845200 Ge\n0.259081 0.104281 0.154801 Ge\n0.050520 0.395719 0.654802 Ge\n0.949480 0.604281 0.345200 Ge\n0.227323 0.977323 0.750001 Ge\n0.772678 0.022678 0.250000 Ge\n0.227322 0.477322 0.250000 Ge\n0.500000 0.750000 0.250001 Ge\n0.500000 0.250000 0.750001 Ge\n0.772678 0.522678 0.750001 Ge\n0.751369 0.639565 0.111805 Pt\n0.000000 0.750000 0.750001 Pt\n0.000000 0.250000 0.250000 Pt\n0.527762 0.139565 0.388196 Pt\n0.472239 0.860436 0.611805 Pt\n0.248631 0.360435 0.888197 Pt\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ge-Pt-Sm",
"density": 10.691440805570066,
"density_atomic": 0.051542430890702755,
"volume": 388.02981649062286,
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"formula_full": "Sm4 Ge10 Pt6",
"formula_reduced": "Sm2Ge5Pt3",
"formula_anonymous": "A2B3C5",
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"spacegroup": 72
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{
"id": "jvasp-117326",
"created_at": "2022-09-04T14:38:26.624324Z",
"updated_at": "2022-09-04T14:38:26.624347Z",
"structure_string": "Al10 O16\n1.0\n5.602651 0.000000 0.000000\n-2.801326 4.852038 0.000000\n0.000000 -0.000000 8.895058\nAl O\n10 16\ndirect\n0.837591 0.162409 0.868549 Al\n0.333333 0.666667 0.054691 Al\n0.666666 0.333333 0.149439 Al\n0.333333 0.666667 0.649439 Al\n0.675183 0.837592 0.368549 Al\n0.666666 0.333333 0.554691 Al\n0.162408 0.837592 0.368549 Al\n0.324817 0.162409 0.868549 Al\n0.837591 0.675183 0.868549 Al\n0.162408 0.324817 0.368549 Al\n0.659970 0.829985 0.759150 O\n0.829984 0.659971 0.259149 O\n0.829985 0.170015 0.259149 O\n0.340029 0.170015 0.259149 O\n0.170015 0.340030 0.759150 O\n0.170015 0.829985 0.759150 O\n0.974208 0.487105 0.999597 O\n0.487104 0.512895 0.499597 O\n0.512895 0.487105 0.999597 O\n0.025791 0.512895 0.499597 O\n0.487104 0.974209 0.499597 O\n0.666666 0.333333 0.758685 O\n0.000000 0.000000 0.973352 O\n0.000000 0.000000 0.473352 O\n0.512895 0.025791 0.999597 O\n0.333333 0.666667 0.258685 O\n",
"nsites": 26,
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"elements": [
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"chemical_system": "Al-O",
"density": 3.610837218423885,
"density_atomic": 0.1075243435902515,
"volume": 241.8057077295866,
"volume_molar": 5.600723109688425,
"formula_full": "Al10 O16",
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"formula_anonymous": "A5B8",
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"spacegroup": 186
},
{
"id": "jvasp-117323",
"created_at": "2022-09-04T14:38:26.248039Z",
"updated_at": "2022-09-04T14:38:26.248067Z",
"structure_string": "Sr2 O12\n1.0\n5.738252 0.202563 0.041221\n-0.766101 5.690488 0.041221\n-0.188377 -0.223266 5.889506\nSr O\n2 12\ndirect\n0.214595 0.785404 0.750000 Sr\n0.785404 0.214595 0.250000 Sr\n0.880631 0.790433 0.448344 O\n0.209566 0.119369 0.051656 O\n0.119368 0.209566 0.551656 O\n0.790433 0.880631 0.948345 O\n0.701446 0.634812 0.421106 O\n0.365188 0.298553 0.078894 O\n0.298553 0.365188 0.578894 O\n0.634811 0.701446 0.921107 O\n0.929481 0.442039 0.920194 O\n0.557960 0.070517 0.579807 O\n0.070518 0.557960 0.079807 O\n0.442040 0.929482 0.420193 O\n",
"nsites": 14,
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"elements": [
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"density": 3.1542290796798085,
"density_atomic": 0.0724153619152591,
"volume": 193.32914494555567,
"volume_molar": 8.316109456232704,
"formula_full": "Sr2 O12",
"formula_reduced": "SrO6",
"formula_anonymous": "AB6",
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"spacegroup": 15
},
{
"id": "jvasp-117322",
"created_at": "2022-09-04T14:38:26.269677Z",
"updated_at": "2022-09-04T14:38:26.269705Z",
"structure_string": "Co4 O6 F2\n1.0\n5.058800 -0.038816 -1.379258\n2.438566 4.180510 2.018121\n-0.052686 0.036558 5.243286\nCo O F\n4 6 2\ndirect\n0.472737 0.249996 0.222738 Co\n0.527264 0.750003 0.777263 Co\n-0.000000 0.500000 0.500000 Co\n-0.000000 0.000000 0.000000 Co\n0.815941 0.750007 0.065953 O\n0.184059 0.249993 0.934047 O\n0.304377 0.195617 0.499990 O\n0.304377 0.695615 0.999994 O\n0.695623 0.804383 0.500011 O\n0.695623 0.304385 0.000006 O\n0.781403 0.249993 0.531420 F\n0.218597 0.750007 0.468581 F\n",
"nsites": 12,
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"elements": [
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"F"
],
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"density": 5.551668456052951,
"density_atomic": 0.10851148191867462,
"volume": 110.58737552762905,
"volume_molar": 5.549772847553012,
"formula_full": "Co4 O6 F2",
"formula_reduced": "Co2O3F",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.309182097083333,
"spacegroup": 74
},
{
"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",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "Ba-Ca-O-W",
"density": 6.516468727260149,
"density_atomic": 0.0660026532645533,
"volume": 151.50906070272322,
"volume_molar": 9.124088899671838,
"formula_full": "Ba2 Ca1 W1 O6",
"formula_reduced": "Ba2CaWO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-117319",
"created_at": "2022-09-04T14:38:26.604712Z",
"updated_at": "2022-09-04T14:38:26.604733Z",
"structure_string": "Li4 V3 Cr3 Fe2 O16\n1.0\n5.729414 -0.000516 0.018714\n-2.848486 4.970661 -0.037331\n-0.000828 0.036475 9.284559\nLi V Cr Fe O\n4 3 3 2 16\ndirect\n0.331846 0.668164 0.108679 Li\n-0.001849 0.001847 0.004236 Li\n0.002027 0.997801 0.504556 Li\n0.665050 0.335047 0.612974 Li\n0.824097 0.651695 0.288050 V\n0.173017 0.827088 0.788648 V\n0.348248 0.175882 0.288076 V\n0.168425 0.343097 0.787997 Cr\n0.828656 0.171302 0.289118 Cr\n0.656989 0.831650 0.787993 Cr\n0.333897 0.666118 0.514571 Fe\n0.667098 0.332938 0.011414 Fe\n0.829674 0.170376 0.899317 O\n0.835424 0.661763 0.896301 O\n0.666167 0.333771 0.407521 O\n0.521346 0.045259 0.155417 O\n0.954750 0.478661 0.155398 O\n0.171199 0.828772 0.394121 O\n0.043065 0.525454 0.653437 O\n0.476755 0.523330 0.657637 O\n0.176869 0.338310 0.397984 O\n0.001639 0.998366 0.193078 O\n0.000867 0.999254 0.692678 O\n0.330113 0.669951 0.903982 O\n0.520322 0.479715 0.151285 O\n0.661646 0.823067 0.397972 O\n0.474628 0.956992 0.653417 O\n0.338310 0.164646 0.896303 O\n",
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"elements": [
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],
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"density": 4.4229031596329245,
"density_atomic": 0.10589734422625131,
"volume": 264.4070085476135,
"volume_molar": 5.686772226443757,
"formula_full": "Li4 V3 Cr3 Fe2 O16",
"formula_reduced": "Li4V3Cr3(FeO8)2",
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{
"id": "jvasp-117318",
"created_at": "2022-09-04T14:38:26.553743Z",
"updated_at": "2022-09-04T14:38:26.553772Z",
"structure_string": "Li2 V6 O12\n1.0\n4.431024 -0.001521 -2.210065\n-1.196091 8.142393 -2.404578\n-0.078546 0.076699 5.390914\nLi V O\n2 6 12\ndirect\n0.429014 0.142976 0.858009 Li\n0.929014 0.642975 0.858008 Li\n0.697814 0.899244 0.395534 V\n0.997947 -0.000678 -0.004220 V\n0.249264 0.749786 0.498473 V\n0.197815 0.399244 0.395536 V\n0.497949 0.499322 -0.004218 V\n0.749263 0.249786 0.498472 V\n0.550688 0.934798 0.701446 O\n0.050690 0.434798 0.701448 O\n0.024063 0.807932 0.701507 O\n0.524062 0.307932 0.701507 O\n0.433835 0.698771 0.216473 O\n0.951433 0.867544 0.216453 O\n0.939502 0.541987 0.216416 O\n0.439501 0.041987 0.216416 O\n0.977631 0.108041 0.701497 O\n0.451433 0.367544 0.216454 O\n0.933833 0.198772 0.216472 O\n0.477633 0.608041 0.701498 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Li-O-V",
"density": 4.3762132953926,
"density_atomic": 0.10304182315561912,
"volume": 194.09594461265462,
"volume_molar": 5.84436549701285,
"formula_full": "Li2 V6 O12",
"formula_reduced": "LiV3O6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 3.12760036,
"spacegroup": 146
},
{
"id": "jvasp-117317",
"created_at": "2022-09-04T14:38:26.194921Z",
"updated_at": "2022-09-04T14:38:26.194950Z",
"structure_string": "Na3 Li3 Fe2 P2 C2 O14\n1.0\n4.974316 0.014603 0.256521\n0.080674 6.622617 0.168338\n0.011212 0.088031 8.704847\nNa Li Fe P C O\n3 3 2 2 2 14\ndirect\n0.739532 0.991626 0.743948 Na\n0.742977 0.492538 0.753983 Na\n0.261116 0.507491 0.245393 Na\n0.215210 0.754720 0.891899 Li\n0.263701 0.021621 0.272211 Li\n0.765232 0.224791 0.104984 Li\n0.228769 0.248750 0.640134 Fe\n0.789352 0.763145 0.352543 Fe\n0.728622 0.251976 0.405273 P\n0.290286 0.751033 0.587749 P\n0.275068 0.236226 0.956248 C\n0.699167 0.759873 0.050797 C\n0.538284 0.791748 0.171833 O\n0.856835 0.080439 0.306219 O\n0.784382 0.448680 0.307333 O\n0.417975 0.219312 0.425929 O\n0.173718 0.762567 0.426441 O\n0.842911 0.255128 0.566640 O\n0.596356 0.738438 0.919130 O\n0.201705 0.559663 0.684761 O\n0.195092 0.928667 0.690562 O\n0.446372 0.235180 0.837125 O\n0.020231 0.243492 0.933829 O\n0.956311 0.750280 0.066104 O\n0.603108 0.751646 0.566004 O\n0.367686 0.230966 0.092934 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
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"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.962615444500976,
"density_atomic": 0.09069898708509598,
"volume": 286.6625178030508,
"volume_molar": 6.639700126253761,
"formula_full": "Na3 Li3 Fe2 P2 C2 O14",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy_above_hull": 2.8074183846153846,
"spacegroup": 1
},
{
"id": "jvasp-117315",
"created_at": "2022-09-04T14:38:26.124061Z",
"updated_at": "2022-09-04T14:38:26.124081Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.843151 -0.000000 0.000000\n0.000000 4.981987 -0.018345\n-0.000000 -0.176919 13.988450\nLi Mn Co O\n7 2 3 12\ndirect\n-0.000000 0.668246 0.174895 Li\n0.500000 0.841932 0.325370 Li\n0.000000 0.001826 0.490493 Li\n0.500000 0.166045 0.664487 Li\n-0.000000 0.334030 0.836741 Li\n0.500000 0.494537 0.007201 Li\n0.500000 0.165262 0.172418 Li\n-0.000000 0.006874 0.004828 Mn\n-0.000000 0.666457 0.665480 Mn\n0.500000 0.500330 0.499951 Co\n0.500000 0.831897 0.832200 Co\n-0.000000 0.331011 0.330623 Co\n-0.000000 0.974443 0.751352 O\n0.000000 0.019323 0.257880 O\n0.500000 0.199440 0.415151 O\n-0.000000 0.357528 0.582205 O\n0.500000 0.519976 0.745262 O\n-0.000000 0.693833 0.908088 O\n0.500000 0.846137 0.072516 O\n-0.000000 0.310279 0.073112 O\n0.500000 0.484409 0.260722 O\n-0.000000 0.634730 0.424428 O\n0.500000 0.815059 0.587415 O\n0.500000 0.136401 0.917182 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.418942100997178,
"density_atomic": 0.12113213095427718,
"volume": 198.13075037092426,
"volume_molar": 4.971546948408867,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy_above_hull": 2.691225799281609,
"spacegroup": 6
},
{
"id": "jvasp-117314",
"created_at": "2022-09-04T14:38:26.525036Z",
"updated_at": "2022-09-04T14:38:26.525073Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.728980 0.018558 -1.551593\n-0.406553 5.547622 -1.137425\n-0.094578 0.077562 7.480357\nLi Mn Co O\n7 2 3 12\ndirect\n0.506996 0.268264 0.005947 Li\n0.512666 0.424888 0.675888 Li\n0.502529 0.731421 0.001562 Li\n0.506219 0.913606 0.667372 Li\n0.488191 0.080972 0.329089 Li\n0.485619 0.580501 0.320560 Li\n-0.001914 0.501597 0.003059 Li\n0.001985 -0.002943 0.003595 Mn\n0.002703 0.173712 0.669343 Mn\n0.001426 0.667779 0.668980 Co\n0.997005 0.829657 0.329868 Co\n0.997421 0.334035 0.331032 Co\n0.227092 0.277870 0.165697 O\n0.778665 0.042522 0.171143 O\n0.773594 0.195155 0.829857 O\n0.769003 0.544094 0.183560 O\n0.771192 0.722287 0.834915 O\n0.782232 0.879051 0.506794 O\n0.780126 0.378169 0.509456 O\n0.232798 0.451333 0.815245 O\n0.210943 0.622857 0.489866 O\n0.223921 0.959707 0.828744 O\n0.220041 0.120746 0.493766 O\n0.229547 0.802713 0.164679 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.468016442908605,
"density_atomic": 0.12247735781515154,
"volume": 195.95458644872062,
"volume_molar": 4.916942092340768,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy_above_hull": 2.689443299281609,
"spacegroup": 1
}
]
}