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{
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{
"id": "jvasp-48228",
"created_at": "2022-09-04T14:38:11.226148Z",
"updated_at": "2022-09-04T14:38:11.226186Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n0.000000 5.553274 -0.000405\n5.553291 0.000000 0.000000\n0.000000 -0.000580 -7.817569\nLi Co Si O\n4 4 4 16\ndirect\n0.770245 0.000001 0.749999 Li\n0.229754 0.000001 0.250000 Li\n0.000000 0.229754 0.500000 Li\n0.000000 0.770246 0.000000 Li\n0.500000 0.241856 0.500000 Co\n0.758144 0.500001 0.750000 Co\n0.241855 0.500001 0.250000 Co\n0.500000 0.758147 -0.000000 Co\n0.255202 0.744801 0.624999 Si\n0.744798 0.744801 0.375000 Si\n0.255198 0.255203 0.874999 Si\n0.744801 0.255203 0.125000 Si\n0.006901 0.737376 0.739200 O\n0.993098 0.737376 0.260800 O\n0.502272 0.738812 0.753654 O\n0.497728 0.738812 0.246345 O\n0.261189 0.502274 0.003655 O\n0.738810 0.502274 -0.003655 O\n0.261189 0.497729 0.496345 O\n0.262626 0.993098 0.510800 O\n0.497727 0.261191 0.253655 O\n0.502272 0.261191 0.746345 O\n0.993096 0.262627 0.239199 O\n0.006904 0.262627 0.760801 O\n0.737374 0.006904 0.010800 O\n0.737374 0.993098 0.489199 O\n0.738810 0.497729 0.503654 O\n0.262625 0.006904 0.989200 O\n",
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],
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"density_atomic": 0.11614132381870487,
"volume": 241.0855936488863,
"volume_molar": 5.185183500577698,
"formula_full": "Li4 Co4 Si4 O16",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 91
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{
"id": "jvasp-55182",
"created_at": "2022-09-04T14:37:53.010182Z",
"updated_at": "2022-09-04T14:37:53.010213Z",
"structure_string": "Na4 Cu4 P4 O16\n1.0\n4.822789 0.000000 0.000000\n0.000000 7.162010 0.000000\n0.000000 0.000000 9.757818\nNa Cu P O\n4 4 4 16\ndirect\n0.987213 0.726945 0.811078 Na\n0.512787 0.273055 0.311078 Na\n0.012787 0.226945 0.688922 Na\n0.487213 0.773055 0.188922 Na\n0.494072 0.438582 0.955279 Cu\n-0.005928 0.061418 0.044721 Cu\n0.505928 0.938582 0.544721 Cu\n0.005928 0.561418 0.455279 Cu\n0.432950 0.022108 0.866866 P\n0.567050 0.522108 0.633135 P\n0.932950 0.477892 0.133135 P\n0.067050 0.977892 0.366865 P\n0.707304 0.388334 0.527423 O\n0.701289 0.718392 0.604891 O\n0.329346 0.960845 0.723250 O\n0.170654 0.039155 0.223250 O\n0.247921 0.520104 0.624451 O\n0.252079 0.479896 0.124451 O\n0.201289 0.781608 0.395109 O\n0.747921 0.979896 0.375549 O\n0.670654 0.460845 0.776750 O\n0.207304 0.111666 0.472577 O\n0.792696 0.611666 0.027423 O\n0.752079 0.020104 0.875549 O\n0.798712 0.281608 0.104891 O\n0.829346 0.539155 0.276750 O\n0.298711 0.218392 0.895109 O\n0.292696 0.888334 0.972577 O\n",
"nsites": 28,
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"elements": [
"Na",
"Cu",
"P",
"O"
],
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"density": 3.5769830594649505,
"density_atomic": 0.08307534109011493,
"volume": 337.04345516472034,
"volume_molar": 7.249011175852481,
"formula_full": "Na4 Cu4 P4 O16",
"formula_reduced": "NaCuPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.605394135714286,
"spacegroup": 19
},
{
"id": "jvasp-41730",
"created_at": "2022-09-04T14:37:27.771579Z",
"updated_at": "2022-09-04T14:37:27.771598Z",
"structure_string": "K2 Nd2 Ge2 S8\n1.0\n0.000000 6.629967 0.019602\n6.723758 0.000000 0.000000\n0.000000 -2.613391 -8.190989\nK Nd Ge S\n2 2 2 8\ndirect\n0.733211 0.990944 0.935352 K\n0.266790 0.490944 0.064648 K\n0.229615 0.503009 0.553394 Nd\n0.770386 0.003009 0.446606 Nd\n0.781214 0.473377 0.685025 Ge\n0.218786 0.973377 0.314976 Ge\n0.581998 0.469811 0.848172 S\n0.026584 0.232392 0.730751 S\n0.985979 0.744275 0.716297 S\n0.420476 0.919193 0.573663 S\n0.579525 0.419192 0.426338 S\n0.014022 0.244275 0.283703 S\n0.973416 0.732392 0.269250 S\n0.418003 0.969811 0.151828 S\n",
"nsites": 14,
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"elements": [
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"Nd",
"Ge",
"S"
],
"chemical_system": "Ge-K-Nd-S",
"density": 3.4980989693995195,
"density_atomic": 0.038377627425833186,
"volume": 364.79587038192363,
"volume_molar": 15.691800572190422,
"formula_full": "K2 Nd2 Ge2 S8",
"formula_reduced": "KNdGeS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 4
},
{
"id": "jvasp-40654",
"created_at": "2022-09-04T14:38:02.945838Z",
"updated_at": "2022-09-04T14:38:02.945866Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 8.195386 0.038832\n5.273883 0.000000 0.000000\n0.000000 -2.385931 -8.043097\nLi Mn P O\n4 4 4 16\ndirect\n0.134980 0.335264 0.792171 Li\n0.630850 0.825590 0.613015 Li\n0.134980 0.664735 0.292171 Li\n0.630850 0.174410 0.113014 Li\n0.032066 0.836582 0.920052 Mn\n0.507842 0.322120 0.728417 Mn\n0.032066 0.163418 0.420052 Mn\n0.507842 0.677879 0.228417 Mn\n0.260993 0.180147 0.167944 P\n0.749987 0.327561 0.493460 P\n0.260993 0.819852 0.667944 P\n0.749987 0.672439 0.993460 P\n0.422789 0.315747 0.153666 O\n0.770725 0.201653 0.332201 O\n0.295503 0.892564 0.211837 O\n0.196921 0.310179 0.304819 O\n0.681349 0.602221 0.454812 O\n0.933650 0.316106 0.613592 O\n0.622530 0.177750 0.562925 O\n0.681349 0.397779 0.954812 O\n0.422789 0.684252 0.653666 O\n0.770725 0.798346 0.832201 O\n0.295504 0.107435 0.711837 O\n0.196921 0.689820 0.804820 O\n0.622530 0.822249 0.062924 O\n0.121019 0.191493 0.997294 O\n0.121019 0.808506 0.497294 O\n0.933650 0.683894 0.113592 O\n",
"nsites": 28,
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"density_atomic": 0.08065767234501606,
"volume": 347.14614476139366,
"volume_molar": 7.46629624301589,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 7
},
{
"id": "jvasp-119571",
"created_at": "2022-09-04T14:38:50.138828Z",
"updated_at": "2022-09-04T14:38:50.138842Z",
"structure_string": "Fe4 S4 O16 F4\n1.0\n6.966962 -0.000005 -0.000006\n-0.000008 6.463328 -3.633736\n0.000003 -0.032742 7.367861\nFe S O F\n4 4 16 4\ndirect\n0.749999 0.750001 -0.000001 Fe\n0.250000 0.750001 0.500000 Fe\n0.250000 0.250000 -0.000000 Fe\n0.749999 0.250001 0.499999 Fe\n0.857285 0.500001 0.250000 S\n0.357286 0.000001 0.250000 S\n0.642714 0.000001 0.750000 S\n0.142713 0.500001 0.750000 S\n0.268619 0.397946 0.833769 O\n0.768619 0.897945 0.833769 O\n0.231379 0.102056 0.166231 O\n0.731380 0.602056 0.166231 O\n0.768620 0.102057 0.666231 O\n0.268619 0.602056 0.666231 O\n0.731380 0.397946 0.333768 O\n0.231379 0.897945 0.333769 O\n0.478662 0.157804 0.421376 O\n0.521337 0.842198 0.578623 O\n0.978662 0.657804 0.421375 O\n0.021337 0.657803 0.921375 O\n0.521337 0.157804 0.921376 O\n0.478662 0.842198 0.078623 O\n0.978662 0.342198 0.078624 O\n0.021337 0.342198 0.578624 O\n0.161585 0.000001 0.750000 F\n0.338415 0.500000 0.250000 F\n0.838414 0.000001 0.250000 F\n0.661584 0.500001 0.750000 F\n",
"nsites": 28,
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"elements": [
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"S",
"O",
"F"
],
"chemical_system": "F-Fe-O-S",
"density": 3.4301391742643075,
"density_atomic": 0.08460642919454722,
"volume": 330.94411697266816,
"volume_molar": 7.117828771797545,
"formula_full": "Fe4 S4 O16 F4",
"formula_reduced": "FeSO4F",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.2001413975,
"spacegroup": 15
},
{
"id": "jvasp-45016",
"created_at": "2022-09-04T14:35:50.829148Z",
"updated_at": "2022-09-04T14:35:50.829176Z",
"structure_string": "Li2 Fe2 Sn2 O8\n1.0\n6.291579 0.000000 0.000000\n3.145788 5.144226 0.128103\n3.145788 1.835518 4.807321\nLi Fe Sn O\n2 2 2 8\ndirect\n0.126481 0.123520 0.123519 Li\n0.873520 0.876482 0.876480 Li\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500001 -0.000000 Fe\n0.000000 0.500001 0.500000 Sn\n0.500000 0.500001 0.500000 Sn\n0.280086 0.256516 0.256515 O\n0.268737 0.238830 0.723696 O\n0.268737 0.723697 0.238829 O\n0.706885 0.256516 0.256515 O\n0.293115 0.743486 0.743484 O\n0.731264 0.761172 0.276303 O\n0.731264 0.276304 0.761170 O\n0.719914 0.743486 0.743484 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.290363737176887,
"density_atomic": 0.09084359256421401,
"volume": 154.11103419433695,
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"formula_full": "Li2 Fe2 Sn2 O8",
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"spacegroup": 74
},
{
"id": "jvasp-47126",
"created_at": "2022-09-04T14:38:03.503004Z",
"updated_at": "2022-09-04T14:38:03.503027Z",
"structure_string": "Li2 Cr2 Si2 O8\n1.0\n-4.059549 4.022002 0.117923\n4.059549 0.117923 4.022002\n-0.000000 3.904079 -3.904079\nLi Cr Si O\n2 2 2 8\ndirect\n0.995937 0.004061 0.004062 Li\n0.254061 0.745937 0.245938 Li\n0.624999 0.874999 0.625000 Cr\n0.125000 0.375000 0.625000 Cr\n0.624999 0.374999 0.625000 Si\n0.624999 0.374999 0.125000 Si\n0.844390 0.155610 0.893175 O\n0.844390 0.155610 0.418045 O\n0.420388 0.161781 0.870698 O\n0.838217 0.579611 0.870698 O\n0.411781 0.170388 0.379303 O\n0.829611 0.588217 0.379303 O\n0.405609 0.594390 0.356825 O\n0.405609 0.594390 0.831955 O\n",
"nsites": 14,
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"elements": [
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"Cr",
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],
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"density": 3.822040459981001,
"density_atomic": 0.10668642972173532,
"volume": 131.2256866830718,
"volume_molar": 5.644711118093685,
"formula_full": "Li2 Cr2 Si2 O8",
"formula_reduced": "LiCrSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-117085",
"created_at": "2022-09-04T14:38:50.200986Z",
"updated_at": "2022-09-04T14:38:50.201003Z",
"structure_string": "Li2 V2 Ni2 O8\n1.0\n4.668330 0.000000 2.028107\n-0.000000 6.159700 0.000000\n-0.003284 -0.000000 5.089843\nLi V Ni O\n2 2 2 8\ndirect\n0.335428 0.750000 0.335427 Li\n0.664573 0.250000 0.664572 Li\n0.352307 0.250000 0.352306 V\n0.647694 0.750000 0.647693 V\n0.000000 0.500000 -0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.234783 0.025708 0.234783 O\n0.234783 0.474292 0.234783 O\n0.765218 0.974292 0.765217 O\n0.765218 0.525708 0.765217 O\n0.731904 0.250000 0.233935 O\n0.766066 0.750000 0.268097 O\n0.233935 0.250000 0.731903 O\n0.268098 0.750000 0.766065 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.096244735905304,
"density_atomic": 0.09562706419761978,
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"formula_full": "Li2 V2 Ni2 O8",
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},
{
"id": "jvasp-27052",
"created_at": "2022-09-04T14:38:32.939119Z",
"updated_at": "2022-09-04T14:38:32.939151Z",
"structure_string": "Tl4 P4 Pb4 S16\n1.0\n6.614424 0.000000 0.000000\n0.000000 8.675909 0.000000\n0.000000 0.000000 12.496355\nTl P Pb S\n4 4 4 16\ndirect\n0.750000 0.624803 0.393805 Tl\n0.250000 0.375197 0.606195 Tl\n0.250000 0.124803 0.106195 Tl\n0.750000 0.875197 0.893805 Tl\n0.250000 0.873399 0.346998 P\n0.750000 0.126601 0.653003 P\n0.750000 0.373399 0.153003 P\n0.250000 0.626601 0.846998 P\n0.250000 0.607594 0.129838 Pb\n0.750000 0.392406 0.870163 Pb\n0.750000 0.107594 0.370162 Pb\n0.250000 0.892406 0.629838 Pb\n0.498427 0.863811 0.247929 S\n0.998426 0.136189 0.752072 S\n0.498427 0.636189 0.747929 S\n0.998426 0.363811 0.252071 S\n0.501573 0.136189 0.752072 S\n0.001573 0.863811 0.247929 S\n0.250000 0.421959 0.931848 S\n0.750000 0.314037 0.551567 S\n0.750000 0.921960 0.568152 S\n0.250000 0.078041 0.431848 S\n0.250000 0.814037 0.948434 S\n0.750000 0.185963 0.051566 S\n0.001573 0.636189 0.747929 S\n0.250000 0.685963 0.448434 S\n0.750000 0.578041 0.068152 S\n0.501573 0.363811 0.252071 S\n",
"nsites": 28,
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"elements": [
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"S"
],
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"density_atomic": 0.039045200578861565,
"volume": 717.1175864098069,
"volume_molar": 15.42351088154043,
"formula_full": "Tl4 P4 Pb4 S16",
"formula_reduced": "TlPPbS4",
"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-44360",
"created_at": "2022-09-04T14:38:08.885443Z",
"updated_at": "2022-09-04T14:38:08.885474Z",
"structure_string": "Li2 Nb2 Ni2 O8\n1.0\n5.980991 -0.000000 -0.000000\n2.990496 5.242405 -0.090135\n2.990496 1.662489 4.972631\nLi Nb Ni O\n2 2 2 8\ndirect\n0.135551 0.114450 0.114449 Li\n0.864450 0.885552 0.885550 Li\n0.500000 0.000000 0.500000 Nb\n0.500000 0.500001 -0.000000 Nb\n0.000001 0.500001 0.499999 Ni\n0.500000 0.500001 0.499999 Ni\n0.277787 0.246825 0.246824 O\n0.264837 0.257801 0.712525 O\n0.264837 0.712527 0.257800 O\n0.728566 0.246825 0.246824 O\n0.271434 0.753177 0.753175 O\n0.735164 0.742201 0.287474 O\n0.735164 0.287475 0.742199 O\n0.722214 0.753177 0.753175 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 4.713079655425794,
"density_atomic": 0.08927889371492886,
"volume": 156.81197892866558,
"volume_molar": 6.745312928304131,
"formula_full": "Li2 Nb2 Ni2 O8",
"formula_reduced": "LiNbNiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.457116542857143,
"spacegroup": 74
},
{
"id": "jvasp-47609",
"created_at": "2022-09-04T14:37:28.346297Z",
"updated_at": "2022-09-04T14:37:28.346320Z",
"structure_string": "Li2 Co2 Sn2 O8\n1.0\n-3.136563 1.747850 4.802589\n-3.136563 5.110541 0.047026\n-3.136563 -1.747850 -4.802589\nLi Co Sn O\n2 2 2 8\ndirect\n0.749999 0.120191 0.629808 Li\n0.250000 0.879809 0.370190 Li\n0.500000 -0.000000 -0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.500000 0.500000 -0.000001 Sn\n-0.000000 0.500000 0.499999 Sn\n0.541391 0.746372 0.795017 O\n0.958608 0.746372 0.212235 O\n0.989453 0.277567 0.232979 O\n0.510547 0.756473 0.232979 O\n0.489453 0.243526 0.767020 O\n0.010546 0.722433 0.767020 O\n0.041391 0.253628 0.787763 O\n0.458608 0.253628 0.204981 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-Li-O-Sn",
"density": 5.379958745169474,
"density_atomic": 0.091234389068274,
"volume": 153.45090971698505,
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"formula_full": "Li2 Co2 Sn2 O8",
"formula_reduced": "LiCoSnO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.0482338,
"spacegroup": 74
},
{
"id": "jvasp-40594",
"created_at": "2022-09-04T14:37:56.325315Z",
"updated_at": "2022-09-04T14:37:56.325336Z",
"structure_string": "Rb4 Ba4 Ta4 S16\n1.0\n7.042254 0.000000 0.000000\n0.000000 9.396972 0.000000\n0.000000 0.000000 12.512297\nRb Ba Ta S\n4 4 4 16\ndirect\n0.750000 0.636659 0.090488 Rb\n0.250000 0.863341 0.590489 Rb\n0.750000 0.136659 0.409512 Rb\n0.250000 0.363341 0.909512 Rb\n0.750000 0.978589 0.825485 Ba\n0.250000 0.521410 0.325485 Ba\n0.750000 0.478590 0.674515 Ba\n0.250000 0.021410 0.174515 Ba\n0.250000 0.268795 0.578803 Ta\n0.750000 0.231205 0.078803 Ta\n0.250000 0.768795 0.921197 Ta\n0.750000 0.731205 0.421197 Ta\n0.489700 0.318879 0.162179 S\n0.510300 0.181121 0.662179 S\n0.989699 0.181121 0.662179 S\n0.010300 0.318879 0.162179 S\n0.510300 0.681120 0.837821 S\n0.489700 0.818879 0.337821 S\n0.250000 0.011825 0.912711 S\n0.250000 0.693639 0.094638 S\n0.250000 0.511825 0.587290 S\n0.750000 0.988175 0.087290 S\n0.250000 0.193639 0.405362 S\n0.750000 0.306361 0.905362 S\n0.989699 0.681120 0.837821 S\n0.750000 0.806361 0.594638 S\n0.750000 0.488175 0.412711 S\n0.010300 0.818879 0.337821 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"Ba",
"Ta",
"S"
],
"chemical_system": "Ba-Rb-S-Ta",
"density": 4.267624958871265,
"density_atomic": 0.0338159325728686,
"volume": 828.0120602814641,
"volume_molar": 17.808589921402078,
"formula_full": "Rb4 Ba4 Ta4 S16",
"formula_reduced": "RbBaTaS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.9049335957142857,
"spacegroup": 62
}
]
}