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{
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"results": [
{
"id": "jvasp-44373",
"created_at": "2022-09-04T14:38:08.672899Z",
"updated_at": "2022-09-04T14:38:08.672915Z",
"structure_string": "Li4 Al2 Fe2 O8\n1.0\n4.996034 0.000808 0.000290\n-0.001063 5.413930 0.000275\n-0.004447 -0.000244 6.333841\nLi Al Fe O\n4 2 2 8\ndirect\n0.501132 0.668706 0.749779 Li\n0.001188 0.833014 0.502021 Li\n0.001153 0.330733 0.249786 Li\n0.501208 0.166421 0.002009 Li\n0.996080 0.832642 0.000313 Al\n0.496083 0.166793 0.500306 Al\n0.997844 0.333384 0.752614 Fe\n0.497836 0.666050 0.252612 Fe\n0.102662 0.146404 0.992684 O\n0.103685 0.668468 0.770807 O\n0.618920 0.317479 0.731891 O\n0.138410 0.178764 0.509341 O\n0.602653 0.853035 0.492678 O\n0.603689 0.330974 0.270796 O\n0.118913 0.681960 0.231901 O\n0.638405 0.820675 0.009337 O\n",
"nsites": 16,
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"volume": 171.3188737879197,
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"formula_full": "Li4 Al2 Fe2 O8",
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{
"id": "jvasp-12685",
"created_at": "2022-09-04T14:38:01.328940Z",
"updated_at": "2022-09-04T14:38:01.328968Z",
"structure_string": "Co2 H4 Se2 O10\n1.0\n5.109637 -0.039856 -1.590115\n-1.202008 4.966402 -1.590115\n0.003148 0.003970 7.582163\nCo H Se O\n2 4 2 10\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.499999 0.000001 Co\n0.626123 0.034565 0.199466 H\n0.465434 0.873877 0.300535 H\n0.373878 0.965433 0.800535 H\n0.534566 0.126122 0.699466 H\n0.914743 0.585256 0.750001 Se\n0.085257 0.414743 0.250000 Se\n0.191803 0.289421 0.429404 O\n0.814190 0.243119 0.649570 O\n0.743120 0.314188 0.149570 O\n0.185811 0.756880 0.350431 O\n0.381141 0.118859 0.750000 O\n0.618859 0.881140 0.250001 O\n0.789422 0.691802 0.929405 O\n0.808197 0.710578 0.570596 O\n0.210579 0.308197 0.070596 O\n0.256881 0.685811 0.850430 O\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.0936960715137256,
"volume": 192.11050910883887,
"volume_molar": 6.427314040714944,
"formula_full": "Co2 H4 Se2 O10",
"formula_reduced": "CoH2SeO5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 15
},
{
"id": "jvasp-97809",
"created_at": "2022-09-04T14:37:41.312200Z",
"updated_at": "2022-09-04T14:37:41.312211Z",
"structure_string": "Zn6 B14 Cl2 O26\n1.0\n7.441320 -0.004019 4.310332\n2.482598 7.014981 4.310332\n-0.005689 -0.004019 8.599545\nZn B Cl O\n6 14 2 26\ndirect\n0.471649 0.472979 0.034311 Zn\n0.472980 0.034311 0.471648 Zn\n0.972980 0.971648 0.534310 Zn\n0.534311 0.972979 0.971648 Zn\n0.971649 0.534311 0.972979 Zn\n0.034311 0.471648 0.472979 Zn\n0.747423 0.747827 0.253869 B\n0.747828 0.253869 0.747422 B\n0.253870 0.747423 0.747827 B\n0.753870 0.247827 0.247423 B\n0.573519 0.573586 0.267179 B\n0.247423 0.753869 0.247827 B\n0.073519 0.767179 0.073586 B\n0.073586 0.073519 0.767179 B\n0.602627 0.602626 0.602626 B\n0.102627 0.102627 0.102627 B\n0.573586 0.267179 0.573519 B\n0.267179 0.573519 0.573586 B\n0.247828 0.247423 0.753869 B\n0.767179 0.073586 0.073519 B\n0.266525 0.266525 0.266525 Cl\n0.766525 0.766525 0.766524 Cl\n0.935745 0.701382 0.254445 O\n0.435745 0.754445 0.201382 O\n0.201382 0.435745 0.754445 O\n0.191170 0.610367 0.434500 O\n0.110367 0.691169 0.934500 O\n0.934500 0.110367 0.691169 O\n0.691170 0.934500 0.110367 O\n0.754445 0.201382 0.435744 O\n0.701382 0.254445 0.935744 O\n0.445087 0.605382 0.765306 O\n0.605382 0.765306 0.445087 O\n0.765306 0.445087 0.605381 O\n0.265306 0.105382 0.945087 O\n0.105382 0.945087 0.265306 O\n0.945087 0.265306 0.105381 O\n0.989032 0.989031 0.989030 O\n0.750834 0.598679 0.214575 O\n0.598679 0.214576 0.750834 O\n0.214576 0.750834 0.598678 O\n0.098679 0.250834 0.714575 O\n0.250834 0.714576 0.098679 O\n0.714576 0.098679 0.250834 O\n0.610367 0.434500 0.191169 O\n0.434500 0.191169 0.610367 O\n0.254445 0.935745 0.701382 O\n0.489031 0.489031 0.489031 O\n",
"nsites": 48,
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"elements": [
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],
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"density_atomic": 0.10684563385314799,
"volume": 449.24624684217525,
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"formula_full": "Zn6 B14 Cl2 O26",
"formula_reduced": "Zn3B7ClO13",
"formula_anonymous": "AB3C7D13",
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"spacegroup": 161
},
{
"id": "jvasp-54474",
"created_at": "2022-09-04T14:37:46.157111Z",
"updated_at": "2022-09-04T14:37:46.157122Z",
"structure_string": "Cu1 Bi1 W2 O8\n1.0\n5.053386 0.011524 0.005820\n-2.375638 5.625630 -0.022274\n-0.185695 -2.294140 5.734487\nCu Bi W O\n1 1 2 8\ndirect\n0.861250 0.901091 0.788304 Cu\n0.361617 0.901345 0.288719 Bi\n0.116876 0.422746 0.620739 W\n0.606262 0.379907 0.956672 W\n0.329941 0.211284 0.626137 O\n0.823776 0.198553 0.810930 O\n0.361689 0.648599 0.512166 O\n0.857401 0.628456 0.217826 O\n0.865908 0.174283 0.359497 O\n0.393119 0.591327 0.951339 O\n0.899271 0.604044 0.766357 O\n0.361684 0.154164 0.065420 O\n",
"nsites": 12,
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"elements": [
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"W",
"O"
],
"chemical_system": "Bi-Cu-O-W",
"density": 7.827895006419124,
"density_atomic": 0.07363799127642726,
"volume": 162.9593609493446,
"volume_molar": 8.178035081638338,
"formula_full": "Cu1 Bi1 W2 O8",
"formula_reduced": "CuBi(WO4)2",
"formula_anonymous": "ABC2D8",
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"spacegroup": 2
},
{
"id": "jvasp-30750",
"created_at": "2022-09-04T14:38:01.290150Z",
"updated_at": "2022-09-04T14:38:01.290171Z",
"structure_string": "Mg4 Ti4 Ge8 O24\n1.0\n5.119917 0.000000 -1.575384\n0.000000 8.484471 0.000000\n-0.206084 0.000000 12.049148\nMg Ti Ge O\n4 4 8 24\ndirect\n0.411672 0.457705 0.257713 Mg\n0.088329 0.957705 0.742287 Mg\n0.588329 0.542295 0.742288 Mg\n0.911672 0.042295 0.257713 Mg\n0.917550 0.656235 0.275185 Ti\n0.582451 0.156235 0.724816 Ti\n0.082451 0.343765 0.724816 Ti\n0.417550 0.843765 0.275184 Ti\n0.714154 0.150381 0.469183 Ge\n0.785848 0.650381 0.530818 Ge\n0.214153 0.349619 0.469183 Ge\n0.285848 0.849619 0.530818 Ge\n0.230542 0.647338 0.925530 Ge\n0.730543 0.852662 0.925530 Ge\n0.769459 0.352662 0.074471 Ge\n0.269459 0.147338 0.074471 Ge\n0.216071 0.003490 0.194892 O\n0.144471 0.851405 0.377882 O\n0.355531 0.351405 0.622119 O\n0.309191 0.164226 0.789687 O\n0.190810 0.664226 0.210313 O\n0.690811 0.835773 0.210313 O\n0.809191 0.335773 0.789688 O\n0.716071 0.496510 0.194893 O\n0.783930 -0.003490 0.805108 O\n0.283930 0.503490 0.805108 O\n0.133662 0.537285 0.411356 O\n0.965941 0.203911 0.403262 O\n0.866339 0.462715 0.588645 O\n0.633662 0.962715 0.411356 O\n0.638837 0.183401 0.153737 O\n0.861165 0.683401 0.846264 O\n0.361165 0.816598 0.846264 O\n0.138836 0.316599 0.153737 O\n0.644471 0.648595 0.377882 O\n0.534061 0.703911 0.596739 O\n0.034060 0.796089 0.596739 O\n0.465941 0.296089 0.403261 O\n0.366339 0.037285 0.588645 O\n0.855531 0.148595 0.622119 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 3.998735966271415,
"density_atomic": 0.0768258854066026,
"volume": 520.6578458328097,
"volume_molar": 7.838687088508898,
"formula_full": "Mg4 Ti4 Ge8 O24",
"formula_reduced": "MgTi(GeO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-46868",
"created_at": "2022-09-04T14:38:08.236434Z",
"updated_at": "2022-09-04T14:38:08.236451Z",
"structure_string": "Li1 Si2 Ni1 O6\n1.0\n5.348720 0.000037 -0.000002\n-2.674340 4.667785 0.000003\n-0.000002 0.000009 5.497262\nLi Si Ni O\n1 2 1 6\ndirect\n0.000026 -0.000001 0.000007 Li\n0.000006 0.500004 0.667670 Si\n0.500001 0.499997 0.332330 Si\n0.500027 0.000001 -0.000005 Ni\n0.152194 0.788483 0.836630 O\n0.241228 0.482513 0.499955 O\n0.636336 0.788470 0.163354 O\n0.363713 0.211518 0.163367 O\n0.758715 0.517488 0.500044 O\n0.847871 0.211533 0.836645 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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],
"chemical_system": "Li-Ni-O-Si",
"density": 2.6351278877160818,
"density_atomic": 0.07286033019888608,
"volume": 137.2488976196389,
"volume_molar": 8.265321806202945,
"formula_full": "Li1 Si2 Ni1 O6",
"formula_reduced": "LiSi2NiO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.46994206,
"spacegroup": 21
},
{
"id": "jvasp-57364",
"created_at": "2022-09-04T14:37:44.339160Z",
"updated_at": "2022-09-04T14:37:44.339169Z",
"structure_string": "Ho2 Mo2 Cl2 O8\n1.0\n6.069703 0.004370 1.516555\n1.771509 5.805434 1.516555\n0.012837 0.009512 6.830448\nHo Mo Cl O\n2 2 2 8\ndirect\n0.221725 0.221724 0.891195 Ho\n0.778275 0.778275 0.108804 Ho\n0.637495 0.637494 0.730250 Mo\n0.362506 0.362505 0.269749 Mo\n0.008930 0.008930 0.237531 Cl\n0.991071 0.991069 0.762468 Cl\n0.542895 0.542895 0.200323 O\n0.705122 0.705121 0.462946 O\n0.509668 0.890996 0.845969 O\n0.890997 0.509667 0.845969 O\n0.294878 0.294878 0.537053 O\n0.490333 0.109003 0.154030 O\n0.109003 0.490332 0.154030 O\n0.457105 0.457104 0.799676 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.976551646063367,
"density_atomic": 0.05822211534554275,
"volume": 240.45845666910802,
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"formula_full": "Ho2 Mo2 Cl2 O8",
"formula_reduced": "HoMoClO4",
"formula_anonymous": "ABCD4",
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{
"id": "jvasp-56282",
"created_at": "2022-09-04T14:37:46.167383Z",
"updated_at": "2022-09-04T14:37:46.167417Z",
"structure_string": "Tl2 Hg2 Pd1 Cl8\n1.0\n6.330982 0.012627 1.868810\n2.763475 5.696026 1.868810\n-0.023695 -0.014873 9.771913\nTl Hg Pd Cl\n2 2 1 8\ndirect\n0.397409 0.397409 0.836112 Tl\n0.602592 0.602593 0.163887 Tl\n0.134236 0.134236 0.596767 Hg\n0.865765 0.865766 0.403232 Hg\n0.000000 0.000000 0.000000 Pd\n0.895306 0.380469 0.870562 Cl\n0.380468 0.895307 0.870561 Cl\n0.352878 0.352878 0.494579 Cl\n0.104695 0.619533 0.129438 Cl\n0.914694 0.914695 0.695936 Cl\n0.647123 0.647124 0.505420 Cl\n0.619532 0.104695 0.129438 Cl\n0.085307 0.085307 0.304063 Cl\n",
"nsites": 13,
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"elements": [
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],
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"density": 5.654473567041538,
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"volume_molar": 16.324591158565735,
"formula_full": "Tl2 Hg2 Pd1 Cl8",
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"formula_anonymous": "AB2C2D8",
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"spacegroup": 12
},
{
"id": "jvasp-23351",
"created_at": "2022-09-04T14:37:46.168405Z",
"updated_at": "2022-09-04T14:37:46.168438Z",
"structure_string": "Na4 Mg2 Al2 F14\n1.0\n6.159731 0.000000 3.517823\n2.140710 5.939922 3.403377\n-0.011971 0.000514 7.172736\nNa Mg Al F\n4 2 2 14\ndirect\n0.411592 0.500000 0.500000 Na\n0.911592 -0.000000 -0.000000 Na\n0.911432 0.500722 0.999278 Na\n0.411431 0.499277 0.000722 Na\n0.411316 0.999974 0.500026 Mg\n0.911316 0.000025 0.499975 Mg\n0.911310 0.500000 0.500000 Al\n0.411310 -0.000000 -0.000000 Al\n0.998306 0.635609 0.190415 F\n0.824330 0.364390 0.809585 F\n0.498306 0.690415 0.135609 F\n0.210444 0.318467 0.455879 F\n0.161307 0.886347 0.613653 F\n0.112256 0.043955 0.181607 F\n0.337819 0.956044 0.818394 F\n0.612256 0.681607 0.543956 F\n0.837818 0.318392 0.456045 F\n0.484789 0.044122 0.181533 F\n0.710444 0.955877 0.818468 F\n0.984789 0.681532 0.544122 F\n0.661307 0.113652 0.386348 F\n0.324330 0.309584 0.864391 F\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.911107923216295,
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"volume": 262.68160856984537,
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"formula_full": "Na4 Mg2 Al2 F14",
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"formula_anonymous": "ABC2D7",
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"spacegroup": 74
},
{
"id": "jvasp-44706",
"created_at": "2022-09-04T14:38:06.526902Z",
"updated_at": "2022-09-04T14:38:06.526926Z",
"structure_string": "Li4 Fe1 Co3 O8\n1.0\n5.072990 -0.001926 -0.011594\n0.028600 5.368703 0.018712\n-0.010798 0.051525 6.354896\nLi Fe Co O\n4 1 3 8\ndirect\n0.997796 0.085481 0.623665 Li\n0.498228 0.412968 0.124629 Li\n0.999062 0.585894 0.875516 Li\n0.497474 0.914924 0.377046 Li\n0.500709 0.918593 0.874940 Fe\n-0.000244 0.081635 0.130200 Co\n0.502564 0.417829 0.624681 Co\n0.002795 0.582243 0.372232 Co\n0.373190 0.067001 0.117616 O\n0.385661 0.088090 0.629833 O\n0.891298 0.410409 0.135923 O\n0.864655 0.439545 0.612436 O\n0.366430 0.563752 0.384212 O\n0.388012 0.588847 0.865761 O\n0.888375 0.909358 0.368526 O\n0.870391 0.933411 0.882791 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.726523300157738,
"density_atomic": 0.09244667012387632,
"volume": 173.07275620160667,
"volume_molar": 6.51417812229524,
"formula_full": "Li4 Fe1 Co3 O8",
"formula_reduced": "Li4FeCo3O8",
"formula_anonymous": "AB3C4D8",
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"spacegroup": 1
},
{
"id": "jvasp-47038",
"created_at": "2022-09-04T14:38:03.726967Z",
"updated_at": "2022-09-04T14:38:03.726987Z",
"structure_string": "Li2 Cr3 Cu1 O8\n1.0\n5.823820 0.028895 0.020431\n2.936932 5.029129 0.020432\n2.936932 1.695639 4.734698\nLi Cr Cu O\n2 3 1 8\ndirect\n0.121262 0.121262 0.121262 Li\n0.499537 0.499537 0.499537 Li\n0.007118 0.497530 0.497530 Cr\n0.497530 0.007118 0.497530 Cr\n0.497530 0.497530 0.007119 Cr\n0.878199 0.878199 0.878200 Cu\n0.258799 0.258799 0.258799 O\n0.250073 0.250073 0.711585 O\n0.250073 0.711585 0.250073 O\n0.711585 0.250073 0.250073 O\n0.291512 0.748541 0.748541 O\n0.748541 0.291512 0.748541 O\n0.748541 0.748541 0.291512 O\n0.739696 0.739696 0.739696 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.352878975499381,
"density_atomic": 0.10154383542046959,
"volume": 137.8714910858865,
"volume_molar": 5.9305823293592415,
"formula_full": "Li2 Cr3 Cu1 O8",
"formula_reduced": "Li2Cr3CuO8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 160
},
{
"id": "jvasp-35534",
"created_at": "2022-09-04T14:37:41.406236Z",
"updated_at": "2022-09-04T14:37:41.406264Z",
"structure_string": "Pr2 Re2 Si2 C1\n1.0\n-0.000000 -4.097474 -0.000000\n4.445370 -2.048737 -3.467032\n4.438077 -2.048737 3.776313\nPr Re Si C\n2 2 2 1\ndirect\n0.428633 0.838607 0.304128 Pr\n0.571367 0.161394 0.695872 Pr\n0.797230 0.317782 0.087757 Re\n0.202770 0.682219 0.912243 Re\n0.847457 0.601693 0.703394 Si\n0.152544 0.398307 0.296606 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"elements": [
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],
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"density_atomic": 0.053097725613782606,
"volume": 131.83238865852675,
"volume_molar": 11.341617160409653,
"formula_full": "Pr2 Re2 Si2 C1",
"formula_reduced": "Pr2Re2Si2C",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 4.740078985714287,
"spacegroup": 12
}
]
}