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{
"id": "jvasp-63271",
"created_at": "2022-09-04T14:36:02.776245Z",
"updated_at": "2022-09-04T14:36:02.776273Z",
"structure_string": "K3 Au3 C6 N6\n1.0\n9.230581 -3.538171 0.107349\n9.230581 3.538171 0.107349\n7.805051 0.000000 6.067536\nK Au C N\n3 3 6 6\ndirect\n0.657164 0.657164 0.657165 K\n0.342836 0.342836 0.342836 K\n0.000000 0.000000 0.000000 K\n-0.000000 -0.000000 0.500000 Au\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n0.978345 0.166634 0.562067 C\n0.562066 0.978345 0.166635 C\n0.437933 0.021654 0.833366 C\n0.021655 0.833365 0.437934 C\n0.833365 0.437934 0.021655 C\n0.166634 0.562066 0.978346 C\n0.967735 0.263444 0.598931 N\n0.736556 0.401069 0.032265 N\n0.032265 0.736556 0.401070 N\n0.401069 0.032265 0.736557 N\n0.263443 0.598930 0.967736 N\n0.598930 0.967735 0.263444 N\n",
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{
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"updated_at": "2022-09-04T14:36:09.403541Z",
"structure_string": "Tm1 Al3 B4 O12\n1.0\n5.714924 -0.008884 -1.469422\n-1.892944 5.392328 -1.469422\n-0.006307 -0.008884 5.900807\nTm Al B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Tm\n0.444721 0.555280 0.000000 Al\n0.000000 0.444721 0.555280 Al\n0.555279 0.000001 0.444721 Al\n0.055908 0.944093 0.500001 B\n0.500000 0.500001 0.500001 B\n0.500000 0.055909 0.944093 B\n0.944092 0.500001 0.055908 B\n0.091997 0.500001 0.908004 O\n0.908002 0.091998 0.500001 O\n0.500000 0.648543 0.351459 O\n0.351458 0.500001 0.648543 O\n0.631179 0.029202 0.781893 O\n0.781892 0.631181 0.029201 O\n0.029201 0.781893 0.631181 O\n0.970799 0.368821 0.218109 O\n0.218109 0.970800 0.368821 O\n0.368820 0.218109 0.970800 O\n0.500001 0.908003 0.091998 O\n0.648542 0.351459 0.500001 O\n",
"nsites": 20,
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"formula_full": "Tm1 Al3 B4 O12",
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{
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"created_at": "2022-09-04T14:35:57.291087Z",
"updated_at": "2022-09-04T14:35:57.291108Z",
"structure_string": "Li4 V1 Cr3 O8\n1.0\n2.904268 5.030249 0.001349\n2.904268 -5.030249 -0.001349\n0.000000 3.355375 -4.814807\nLi V Cr O\n4 1 3 8\ndirect\n0.998786 0.001215 0.499613 Li\n0.498802 0.001266 0.499618 Li\n0.998735 0.501199 0.499618 Li\n0.498757 0.501244 0.499653 Li\n0.998812 0.001188 0.999619 V\n0.498802 0.501199 0.999637 Cr\n0.498804 0.001198 0.999626 Cr\n0.998803 0.501196 0.999626 Cr\n0.256528 0.246165 0.231806 O\n0.243778 0.258921 0.767450 O\n0.740414 0.259587 0.774828 O\n0.753837 0.246164 0.231801 O\n0.243782 0.756219 0.767441 O\n0.257191 0.742809 0.224427 O\n0.753836 0.743473 0.231806 O\n0.741079 0.756223 0.767450 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.11371133890325118,
"volume": 140.70716389693777,
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"formula_full": "Li4 V1 Cr3 O8",
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{
"id": "jvasp-98683",
"created_at": "2022-09-04T14:36:02.770363Z",
"updated_at": "2022-09-04T14:36:02.770390Z",
"structure_string": "La2 Tm2 Ge8 Ir4\n1.0\n4.244980 -0.000000 -0.999368\n-0.982770 7.825421 -4.174480\n0.003782 -0.002869 9.531376\nLa Tm Ge Ir\n2 2 8 4\ndirect\n0.000000 0.261048 0.000000 La\n1.000000 0.738951 1.000000 La\n0.793572 0.293572 0.587144 Tm\n0.206428 0.706428 0.412856 Tm\n0.201206 0.050096 0.402413 Ge\n0.798793 0.949904 0.597587 Ge\n0.798793 0.647683 0.597587 Ge\n0.201206 0.352317 0.402413 Ge\n0.421891 0.921892 0.843783 Ge\n0.419893 0.419893 0.839786 Ge\n0.578108 0.078108 0.156217 Ge\n0.580107 0.580107 0.160214 Ge\n0.649035 0.396982 0.298069 Ir\n0.350965 0.603018 0.701931 Ir\n0.649034 0.901087 0.298069 Ir\n0.350965 0.098913 0.701931 Ir\n",
"nsites": 16,
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"elements": [
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"Ge",
"Ir"
],
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"formula_full": "La2 Tm2 Ge8 Ir4",
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{
"id": "jvasp-42234",
"created_at": "2022-09-04T14:36:08.433207Z",
"updated_at": "2022-09-04T14:36:08.433235Z",
"structure_string": "Li3 Cr2 Ni2 O8\n1.0\n5.744299 0.057441 0.009437\n2.839463 5.001996 0.026795\n2.848220 1.694276 4.764575\nLi Cr Ni O\n3 2 2 8\ndirect\n0.000000 0.000001 0.500000 Li\n-0.000001 0.500000 0.000000 Li\n0.499999 0.500001 0.500000 Li\n0.499999 0.500000 0.000001 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Ni\n0.500000 -0.000000 0.000000 Ni\n0.711994 0.766464 0.764674 O\n0.732167 0.235591 0.779993 O\n0.255842 0.218594 0.773863 O\n0.752151 0.248264 0.233079 O\n0.247848 0.751737 0.766921 O\n0.744157 0.781407 0.226137 O\n0.267832 0.764411 0.220007 O\n0.288005 0.233537 0.235327 O\n",
"nsites": 15,
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],
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"density": 4.527448135420246,
"density_atomic": 0.1104746198695821,
"volume": 135.77779238080072,
"volume_molar": 5.451153185328249,
"formula_full": "Li3 Cr2 Ni2 O8",
"formula_reduced": "Li3Cr2(NiO4)2",
"formula_anonymous": "A2B2C3D8",
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"spacegroup": 12
},
{
"id": "jvasp-62061",
"created_at": "2022-09-04T14:36:03.679907Z",
"updated_at": "2022-09-04T14:36:03.679933Z",
"structure_string": "Ba3 Ge2 B6 O16\n1.0\n-5.142251 0.018122 -0.006274\n-0.218176 -7.680988 -0.021306\n1.910599 1.832360 8.287197\nBa Ge B O\n3 2 6 16\ndirect\n0.500000 0.500000 0.000000 Ba\n0.383006 0.919971 0.740943 Ba\n0.616994 0.080030 0.259057 Ba\n0.772316 0.669429 0.442539 Ge\n0.227685 0.330571 0.557461 Ge\n0.039597 0.193878 0.971793 B\n0.960403 0.806122 0.028207 B\n0.969570 0.591754 0.755137 B\n0.807112 0.254455 0.704607 B\n0.192888 0.745545 0.295393 B\n0.030430 0.408246 0.244863 B\n0.133120 0.562122 0.203337 O\n0.913942 0.274544 0.095808 O\n0.086059 0.725457 0.904192 O\n0.304987 0.176623 0.995018 O\n0.695014 0.823378 0.004982 O\n0.866881 0.437879 0.796664 O\n0.765752 0.675383 0.645767 O\n0.789881 0.453566 0.319666 O\n0.514732 0.215806 0.630002 O\n0.485269 0.784195 0.369999 O\n0.210119 0.546434 0.680335 O\n0.128423 0.868701 0.182200 O\n0.953473 0.202644 0.571335 O\n0.046527 0.797356 0.428665 O\n0.234248 0.324617 0.354234 O\n0.871577 0.131299 0.817801 O\n",
"nsites": 27,
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"elements": [
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"B",
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],
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"density": 4.4582713327825845,
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"formula_full": "Ba3 Ge2 B6 O16",
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},
{
"id": "jvasp-95996",
"created_at": "2022-09-04T14:36:03.596269Z",
"updated_at": "2022-09-04T14:36:03.596293Z",
"structure_string": "Zn2 H8 N4 O16\n1.0\n5.600472 0.000000 -0.018244\n0.000000 5.988716 0.000000\n0.128025 0.000000 8.555735\nZn H N O\n2 8 4 16\ndirect\n0.500000 0.500000 0.000000 Zn\n0.499999 0.000000 0.500001 Zn\n0.696932 0.165553 0.891483 H\n0.303066 0.665553 0.608518 H\n0.303067 0.834448 0.108518 H\n0.696932 0.334448 0.391483 H\n0.911829 0.277688 0.980866 H\n0.088169 0.777688 0.519135 H\n0.088170 0.722313 0.019135 H\n0.911830 0.222313 0.480866 H\n0.243479 0.354580 0.303728 N\n0.756520 0.854581 0.196273 N\n0.243478 0.145420 0.803728 N\n0.756520 0.645420 0.696273 N\n0.229867 0.260705 0.931125 O\n0.261898 0.745500 0.511384 O\n0.738100 0.245499 0.988617 O\n0.229867 0.239295 0.431125 O\n0.770132 0.739295 0.068876 O\n0.770131 0.760706 0.568876 O\n0.451324 0.390976 0.244951 O\n0.060278 0.073794 0.742546 O\n0.548675 0.609025 0.755050 O\n0.451323 0.109025 0.744951 O\n0.060278 0.426207 0.242546 O\n0.939721 0.926207 0.257455 O\n0.939721 0.573794 0.757455 O\n0.261899 0.754501 0.011384 O\n0.548676 0.890976 0.255050 O\n0.738101 0.254501 0.488617 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 2.60910320058344,
"density_atomic": 0.10454046134823705,
"volume": 286.9702277290162,
"volume_molar": 5.760583684377969,
"formula_full": "Zn2 H8 N4 O16",
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"spacegroup": 14
},
{
"id": "jvasp-48881",
"created_at": "2022-09-04T14:36:07.464218Z",
"updated_at": "2022-09-04T14:36:07.464244Z",
"structure_string": "Li4 Co2 Si2 O8\n1.0\n3.634833 3.793097 0.000000\n-3.634833 3.793097 0.000000\n0.000000 0.000000 6.221446\nLi Co Si O\n4 2 2 8\ndirect\n0.315397 0.684603 0.500000 Li\n0.185847 0.185847 0.750001 Li\n0.814154 0.814154 0.250000 Li\n0.684603 0.315397 0.000000 Li\n0.178323 0.178323 0.250000 Co\n0.821678 0.821678 0.750001 Co\n0.324425 0.675576 0.000000 Si\n0.675576 0.324425 0.500000 Si\n0.192296 0.799590 0.218894 O\n0.200411 0.807704 0.781106 O\n0.294381 0.362637 -0.000554 O\n0.637364 0.705619 0.000554 O\n0.362637 0.294381 0.500554 O\n0.705619 0.637364 0.499447 O\n0.807704 0.200411 0.718895 O\n0.799590 0.192296 0.281106 O\n",
"nsites": 16,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.192239855155,
"density_atomic": 0.09326533184139407,
"volume": 171.55356319547988,
"volume_molar": 6.456998159017096,
"formula_full": "Li4 Co2 Si2 O8",
"formula_reduced": "Li2CoSiO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.2643666875,
"spacegroup": 20
},
{
"id": "jvasp-97924",
"created_at": "2022-09-04T14:35:53.567110Z",
"updated_at": "2022-09-04T14:35:53.567137Z",
"structure_string": "Rb8 Cd8 S12 O48\n1.0\n10.368888 0.000000 -0.000000\n-0.000000 10.368888 -0.000000\n-0.000000 0.000000 10.368888\nRb Cd S O\n8 8 12 48\ndirect\n0.433515 0.933515 0.566485 Rb\n0.566485 0.433515 0.933515 Rb\n0.690008 0.809993 0.190007 Rb\n0.933515 0.566485 0.433515 Rb\n0.309993 0.309993 0.309993 Rb\n0.190007 0.690008 0.809993 Rb\n0.066485 0.066485 0.066485 Rb\n0.809993 0.190007 0.690008 Rb\n0.668621 0.168621 0.331380 Cd\n0.831380 0.831380 0.831380 Cd\n0.914053 0.414053 0.085947 Cd\n0.085947 0.914053 0.414053 Cd\n0.585947 0.585947 0.585947 Cd\n0.168621 0.331380 0.668621 Cd\n0.331380 0.668621 0.168621 Cd\n0.414053 0.085947 0.914053 Cd\n0.372468 0.979501 0.236816 S\n0.872468 0.520500 0.763184 S\n0.627532 0.479501 0.263184 S\n0.263184 0.627532 0.479501 S\n0.763184 0.872468 0.520500 S\n0.520500 0.763184 0.872468 S\n0.236816 0.372468 0.979501 S\n0.127532 0.020499 0.736817 S\n0.736817 0.127532 0.020499 S\n0.020499 0.736817 0.127532 S\n0.979501 0.236816 0.372468 S\n0.479501 0.263184 0.627532 S\n0.973404 0.428366 0.721216 O\n0.306434 0.250671 0.014659 O\n0.726433 0.913799 0.654235 O\n0.845765 0.273567 0.413799 O\n0.273567 0.413799 0.845765 O\n0.345765 0.226433 0.586201 O\n0.154235 0.773567 0.086201 O\n0.773567 0.086201 0.154235 O\n0.086201 0.154235 0.773567 O\n0.473403 0.071634 0.278785 O\n0.347821 -0.014995 0.096692 O\n0.221215 0.526597 0.571634 O\n0.485341 0.693567 0.750671 O\n0.749329 0.514659 0.193566 O\n0.750671 0.485341 0.693567 O\n0.250671 0.014659 0.306434 O\n0.152179 0.014995 0.596692 O\n0.596692 0.152179 0.014995 O\n0.014995 0.596692 0.152179 O\n0.485005 0.403308 0.652179 O\n0.096692 0.347821 -0.014995 O\n-0.014995 0.096692 0.347821 O\n0.903308 0.847822 0.514995 O\n0.403308 0.652179 0.485005 O\n0.514995 0.903308 0.847822 O\n0.652179 0.485005 0.403308 O\n0.847822 0.514995 0.903308 O\n0.193566 0.749329 0.514659 O\n0.428366 0.721216 0.973404 O\n0.693567 0.750671 0.485341 O\n0.014659 0.306434 0.250671 O\n0.721216 0.973404 0.428366 O\n0.071634 0.278785 0.473403 O\n0.278785 0.473403 0.071634 O\n0.571634 0.221215 0.526597 O\n0.928366 0.778785 0.026597 O\n0.778785 0.026597 0.928366 O\n0.026597 0.928366 0.778785 O\n0.654235 0.726433 0.913799 O\n0.586201 0.345765 0.226433 O\n0.913799 0.654235 0.726433 O\n0.413799 0.845765 0.273567 O\n0.249329 -0.014659 0.806434 O\n0.806434 0.249329 -0.014659 O\n-0.014659 0.806434 0.249329 O\n0.514659 0.193566 0.749329 O\n0.226433 0.586201 0.345765 O\n0.526597 0.571634 0.221215 O\n",
"nsites": 76,
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"elements": [
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],
"chemical_system": "Cd-O-Rb-S",
"density": 4.075059660875563,
"density_atomic": 0.06817372774811452,
"volume": 1114.7989483691088,
"volume_molar": 8.833521297603612,
"formula_full": "Rb8 Cd8 S12 O48",
"formula_reduced": "Rb2Cd2(SO4)3",
"formula_anonymous": "A2B2C3D12",
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"spacegroup": 198
},
{
"id": "jvasp-86095",
"created_at": "2022-09-04T14:35:53.815268Z",
"updated_at": "2022-09-04T14:35:53.815284Z",
"structure_string": "Rb2 Hg2 Pd1 Cl8\n1.0\n6.368219 0.039202 1.932702\n2.754581 5.741780 1.932702\n-0.036506 -0.023132 9.833210\nRb Hg Pd Cl\n2 2 1 8\ndirect\n0.397298 0.397299 0.829108 Rb\n0.602701 0.602701 0.170891 Rb\n0.866065 0.866065 0.400907 Hg\n0.133934 0.133935 0.599093 Hg\n0.000000 0.000000 0.000000 Pd\n0.085096 0.085097 0.305975 Cl\n0.106689 0.623952 0.134375 Cl\n0.647877 0.647877 0.503505 Cl\n0.376047 0.893311 0.865624 Cl\n0.352122 0.352123 0.496495 Cl\n0.623952 0.106689 0.134375 Cl\n0.893310 0.376048 0.865624 Cl\n0.914903 0.914904 0.694024 Cl\n",
"nsites": 13,
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"elements": [
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],
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"density": 4.44977681544209,
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"volume": 359.0525256367258,
"volume_molar": 16.63280653552209,
"formula_full": "Rb2 Hg2 Pd1 Cl8",
"formula_reduced": "Rb2Hg2PdCl8",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 4.615384615429263e-06,
"spacegroup": 12
},
{
"id": "jvasp-42298",
"created_at": "2022-09-04T14:35:53.604527Z",
"updated_at": "2022-09-04T14:35:53.604556Z",
"structure_string": "Li6 Fe1 O3 F3\n1.0\n4.092048 2.362545 2.480597\n-4.092048 2.362545 2.480597\n0.000000 -4.725090 2.480597\nLi Fe O F\n6 1 3 3\ndirect\n0.999430 0.661452 0.358420 Li\n0.999430 0.358421 0.661451 Li\n0.358421 0.661452 0.999429 Li\n0.661452 0.358421 0.999429 Li\n0.358421 0.999430 0.661451 Li\n0.661452 0.999430 0.358420 Li\n0.928498 0.928498 0.928496 Fe\n0.105761 0.729286 0.729285 O\n0.729286 0.729286 0.105760 O\n0.729286 0.105761 0.729285 O\n0.288452 0.891675 0.288451 F\n0.288452 0.288452 0.891674 F\n0.891675 0.288452 0.288451 F\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.3367508766308642,
"density_atomic": 0.09034727934176609,
"volume": 143.8892249408368,
"volume_molar": 6.665547434161708,
"formula_full": "Li6 Fe1 O3 F3",
"formula_reduced": "Li6Fe(OF)3",
"formula_anonymous": "AB3C3D6",
"energy_above_hull": 1.1784043728846156,
"spacegroup": 160
},
{
"id": "jvasp-48966",
"created_at": "2022-09-04T14:36:08.881895Z",
"updated_at": "2022-09-04T14:36:08.881916Z",
"structure_string": "Li4 Mn2 O4 F2\n1.0\n2.546264 4.394344 0.044857\n-2.546264 4.394344 -0.044857\n-1.870071 0.000000 4.735786\nLi Mn O F\n4 2 4 2\ndirect\n0.253217 0.241323 0.754331 Li\n0.567625 0.605352 0.767083 Li\n0.394647 0.432375 0.267082 Li\n0.758675 0.746782 0.254331 Li\n0.924597 0.875549 0.750169 Mn\n0.124450 0.075402 0.250168 Mn\n0.154408 0.711348 0.496649 O\n0.288652 0.845590 0.996650 O\n0.007097 0.473800 0.007696 O\n0.526200 0.992902 0.507697 O\n0.659202 0.158773 0.974074 F\n0.841226 0.340797 0.474073 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.7287920509977646,
"density_atomic": 0.11244780333874024,
"volume": 106.71617980700731,
"volume_molar": 5.355498801393897,
"formula_full": "Li4 Mn2 O4 F2",
"formula_reduced": "Li2MnO2F",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 1.5208140873132183,
"spacegroup": 9
}
]
}