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{
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"results": [
{
"id": "jvasp-57369",
"created_at": "2022-09-04T14:37:44.688597Z",
"updated_at": "2022-09-04T14:37:44.688623Z",
"structure_string": "Sr1 Fe2 P4 O14\n1.0\n4.828613 0.035114 -0.018940\n-2.143114 -6.863304 -0.012825\n-0.327079 0.031678 -7.866658\nSr Fe P O\n1 2 4 14\ndirect\n0.500000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.116399 0.229210 0.702165 P\n0.456966 0.378506 0.245126 P\n0.883601 0.770789 0.297835 P\n0.543034 0.621494 0.754875 P\n0.317066 0.446309 0.651996 O\n0.595302 0.808467 0.653511 O\n0.682933 0.553691 0.348005 O\n0.313007 0.096359 0.709798 O\n0.605064 0.353451 0.079302 O\n0.879827 0.183360 0.564135 O\n0.177300 0.429741 0.209751 O\n0.997297 0.762237 0.116763 O\n0.120173 0.816639 0.435866 O\n0.404698 0.191532 0.346490 O\n0.686993 0.903641 0.290202 O\n0.002703 0.237762 0.883238 O\n0.394936 0.646549 0.920699 O\n0.822700 0.570259 0.790250 O\n",
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{
"id": "jvasp-25665",
"created_at": "2022-09-04T14:37:45.132958Z",
"updated_at": "2022-09-04T14:37:45.132978Z",
"structure_string": "Sm12 Si8 S34\n1.0\n8.907733 -0.004853 -0.043531\n0.169107 9.796088 0.012166\n0.586434 1.952516 13.968434\nSm Si S\n12 8 34\ndirect\n0.911237 0.920481 0.834978 Sm\n0.663262 0.589420 0.658484 Sm\n0.088762 0.079520 0.165022 Sm\n0.008271 0.763203 0.468647 Sm\n0.360759 0.058774 0.678140 Sm\n0.450068 0.738333 0.002098 Sm\n0.103978 0.385843 0.813011 Sm\n0.639240 0.941227 0.321860 Sm\n0.991729 0.236798 0.531353 Sm\n0.549932 0.261667 0.997902 Sm\n0.896021 0.614158 0.186989 Sm\n0.336737 0.410581 0.341516 Sm\n0.281699 0.053112 0.391431 Si\n0.752469 0.940611 0.078725 Si\n0.747804 0.495076 0.416876 Si\n0.252196 0.504925 0.583124 Si\n0.232241 0.440130 0.098653 Si\n0.247530 0.059390 0.921275 Si\n0.767758 0.559871 0.901347 Si\n0.718300 0.946889 0.608569 Si\n0.304247 0.307170 0.541878 S\n0.941872 0.857214 0.282302 S\n0.035903 0.151583 0.950776 S\n0.621694 0.784204 0.164269 S\n0.964096 0.848417 0.049224 S\n0.251381 0.618381 0.170017 S\n0.014163 0.495174 0.620595 S\n0.253630 0.878364 0.850164 S\n0.378305 0.215797 0.835731 S\n0.320839 0.912981 0.292904 S\n0.889479 0.797950 0.659198 S\n0.354115 0.539748 0.709583 S\n0.182954 0.976315 0.530050 S\n0.678142 0.515925 0.045608 S\n0.628314 0.720999 0.833359 S\n0.511116 0.846633 0.599768 S\n0.008171 0.374226 0.114531 S\n0.371686 0.279002 0.166641 S\n0.488883 0.153368 0.400232 S\n0.695753 0.692830 0.458122 S\n0.696762 0.361029 0.543832 S\n0.657627 -0.000225 0.942790 S\n0.991829 0.625775 0.885469 S\n0.110521 0.202051 0.340802 S\n0.746370 0.121637 0.149836 S\n0.058127 0.142787 0.717698 S\n0.645884 0.460253 0.290417 S\n0.342372 0.000226 0.057210 S\n0.321858 0.484076 0.954392 S\n0.817045 0.023685 0.469950 S\n0.679160 0.087020 0.707096 S\n0.748619 0.381620 0.829983 S\n0.985836 0.504827 0.379405 S\n0.303237 0.638972 0.456168 S\n",
"nsites": 54,
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"elements": [
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],
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"density": 4.24926698867102,
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"volume": 1218.9341639146076,
"volume_molar": 13.593690948642,
"formula_full": "Sm12 Si8 S34",
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"formula_anonymous": "A4B6C17",
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"spacegroup": 2
},
{
"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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],
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"density_atomic": 0.07363799127642726,
"volume": 162.9593609493446,
"volume_molar": 8.178035081638338,
"formula_full": "Cu1 Bi1 W2 O8",
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},
{
"id": "jvasp-25015",
"created_at": "2022-09-04T14:37:46.713828Z",
"updated_at": "2022-09-04T14:37:46.713846Z",
"structure_string": "K4 Sn1 Sb2 F14\n1.0\n6.714871 -0.004058 -0.019419\n-3.202407 6.730780 -0.022452\n-0.210850 -0.473142 7.588216\nK Sn Sb F\n4 1 2 14\ndirect\n0.282538 0.553201 0.145083 K\n0.851913 0.730206 0.413268 K\n0.717461 0.446799 0.854918 K\n0.148087 0.269794 0.586733 K\n0.000000 0.000000 0.000000 Sn\n0.402764 0.817168 0.688530 Sb\n0.597235 0.182832 0.311470 Sb\n0.594710 0.426306 0.181543 F\n0.405290 0.573695 0.818457 F\n0.154751 0.142404 0.229612 F\n0.080186 0.626961 0.672128 F\n0.845248 0.857596 0.770389 F\n0.052630 0.764432 0.063378 F\n0.714551 0.886792 0.122511 F\n0.947370 0.235568 0.936623 F\n0.721362 0.057083 0.509819 F\n0.429082 0.657517 0.480987 F\n0.285449 0.113208 0.877490 F\n0.919813 0.373039 0.327873 F\n0.278638 0.942917 0.490182 F\n0.570918 0.342483 0.519014 F\n",
"nsites": 21,
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"elements": [
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"F"
],
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"density": 3.801391456598713,
"density_atomic": 0.061272277043514456,
"volume": 342.73248870914625,
"volume_molar": 9.828491857293283,
"formula_full": "K4 Sn1 Sb2 F14",
"formula_reduced": "K4SnSb2F14",
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{
"id": "jvasp-40542",
"created_at": "2022-09-04T14:37:47.390705Z",
"updated_at": "2022-09-04T14:37:47.390727Z",
"structure_string": "Rb2 Ta2 Ge2 S10\n1.0\n7.034489 0.024766 -0.045809\n1.795286 6.777878 -0.109876\n1.810642 2.664292 8.394517\nRb Ta Ge S\n2 2 2 10\ndirect\n0.582628 0.374073 0.314598 Rb\n0.417372 0.625928 0.685402 Rb\n0.239589 0.031811 0.005318 Ta\n0.760411 0.968190 0.994682 Ta\n0.979119 0.709439 0.378544 Ge\n0.020882 0.290562 0.621456 Ge\n0.070215 0.748192 -0.000127 S\n0.435681 0.238593 0.029582 S\n0.690335 0.882276 0.293755 S\n0.226976 0.873938 0.298841 S\n0.066183 0.384423 0.351098 S\n0.933817 0.615577 0.648902 S\n0.773024 0.126063 0.701159 S\n0.309665 0.117725 0.706245 S\n0.564319 0.761408 0.970418 S\n0.929786 0.251809 0.000127 S\n",
"nsites": 16,
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"elements": [
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"Ge",
"S"
],
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"density": 4.122853797544845,
"density_atomic": 0.03977471601071274,
"volume": 402.2655999779014,
"volume_molar": 15.140625412329845,
"formula_full": "Rb2 Ta2 Ge2 S10",
"formula_reduced": "RbTaGeS5",
"formula_anonymous": "ABCD5",
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"spacegroup": 2
},
{
"id": "jvasp-25574",
"created_at": "2022-09-04T14:37:47.137572Z",
"updated_at": "2022-09-04T14:37:47.137601Z",
"structure_string": "Rb4 Cu1 Si2 O7\n1.0\n7.097849 0.388463 -0.345999\n-2.225713 5.875415 -0.281997\n-1.793943 -3.455769 6.444650\nRb Cu Si O\n4 1 2 7\ndirect\n0.638617 0.404170 0.724611 Rb\n0.361383 0.595828 0.275388 Rb\n0.767351 0.288187 0.224250 Rb\n0.232649 0.711811 0.775749 Rb\n0.000000 -0.000000 0.500000 Cu\n0.146505 0.005566 0.224050 Si\n-0.146504 -0.005566 0.775950 Si\n0.383091 0.030927 0.237324 O\n0.168065 0.250887 0.436520 O\n0.831936 0.749111 0.563479 O\n0.008916 0.247761 0.771892 O\n-0.008916 0.752238 0.228107 O\n0.616909 -0.030928 0.762676 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cu-O-Rb-Si",
"density": 3.6450284036381286,
"density_atomic": 0.05357754710711897,
"volume": 261.303489165143,
"volume_molar": 11.240045663083043,
"formula_full": "Rb4 Cu1 Si2 O7",
"formula_reduced": "Rb4CuSi2O7",
"formula_anonymous": "AB2C4D7",
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},
{
"id": "jvasp-36847",
"created_at": "2022-09-04T14:37:47.696903Z",
"updated_at": "2022-09-04T14:37:47.696931Z",
"structure_string": "Pb2 Au2 O4\n1.0\n3.672459 0.017274 0.004696\n0.090895 5.581135 0.064695\n0.896138 0.287230 6.831997\nPb Au O\n2 2 4\ndirect\n0.325393 0.507463 0.257028 Pb\n0.674609 0.492537 0.742974 Pb\n0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.217337 0.311320 0.564053 O\n0.886784 0.179878 0.248510 O\n0.113217 0.820122 0.751492 O\n0.782665 0.688680 0.435949 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 10.351839014807807,
"density_atomic": 0.057171188841978686,
"volume": 139.93062173522438,
"volume_molar": 10.53352375904796,
"formula_full": "Pb2 Au2 O4",
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"formula_anonymous": "ABC2",
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"spacegroup": 2
},
{
"id": "jvasp-22884",
"created_at": "2022-09-04T14:37:48.308782Z",
"updated_at": "2022-09-04T14:37:48.308805Z",
"structure_string": "Tb8 Si8 O28\n1.0\n6.672560 0.003410 0.016929\n-0.213838 6.688071 -0.005239\n-0.225415 -0.914834 12.073480\nTb Si O\n8 8 28\ndirect\n0.675724 0.173114 0.890618 Tb\n0.324276 0.826887 0.109382 Tb\n0.370485 0.220626 0.632579 Tb\n0.629516 0.779374 0.367421 Tb\n0.882786 0.909684 0.640295 Tb\n0.117215 0.090317 0.359705 Tb\n0.951007 0.673151 0.884110 Tb\n0.048994 0.326849 0.115890 Tb\n0.843621 0.850446 0.115839 Si\n0.510875 0.333359 0.173918 Si\n0.489125 0.666642 0.826082 Si\n0.156379 0.149554 0.884161 Si\n0.376264 0.725561 0.595736 Si\n0.857314 0.375071 0.618223 Si\n0.142687 0.624930 0.381777 Si\n0.623737 0.274440 0.404264 Si\n0.713500 0.427607 0.509586 O\n0.354283 0.488155 0.125239 O\n0.645718 0.511846 0.874761 O\n0.379320 0.138757 0.212260 O\n0.620680 0.861244 0.787740 O\n0.301535 0.709502 0.907494 O\n0.600012 0.430890 0.303930 O\n0.399988 0.569111 0.696070 O\n0.416300 0.171606 0.446348 O\n0.583700 0.828394 0.553652 O\n0.286500 0.572393 0.490414 O\n0.698465 0.290499 0.092506 O\n0.713619 0.219767 0.686007 O\n0.648708 0.789877 0.185587 O\n0.037856 0.228519 0.572973 O\n0.962144 0.771482 0.427027 O\n0.928527 0.583288 0.687405 O\n0.071473 0.416712 0.312595 O\n0.770367 0.914688 0.995060 O\n0.229634 0.085312 0.004940 O\n0.773408 0.094162 0.376476 O\n0.351292 0.210123 0.814413 O\n-0.002028 0.664806 0.082376 O\n0.002029 0.335194 0.917624 O\n0.998023 0.011454 0.186059 O\n0.001977 0.988546 0.813941 O\n0.286381 0.780234 0.313993 O\n0.226593 0.905838 0.623524 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 5.991431565427431,
"density_atomic": 0.08166242713218771,
"volume": 538.8034809298136,
"volume_molar": 7.374432736675712,
"formula_full": "Tb8 Si8 O28",
"formula_reduced": "Tb2Si2O7",
"formula_anonymous": "A2B2C7",
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},
{
"id": "jvasp-57074",
"created_at": "2022-09-04T14:37:48.542861Z",
"updated_at": "2022-09-04T14:37:48.542880Z",
"structure_string": "Na2 Pr2 Se4 O16\n1.0\n-6.663530 -0.042739 -0.033413\n-0.073578 -7.176486 0.049755\n0.941813 1.133498 7.219169\nNa Pr Se O\n2 2 4 16\ndirect\n0.075977 0.686634 0.278959 Na\n0.924024 0.313366 0.721042 Na\n0.643190 0.806869 0.801602 Pr\n0.356811 0.193132 0.198399 Pr\n0.133292 0.815280 0.783536 Se\n0.422988 0.288697 0.711371 Se\n0.577013 0.711304 0.288630 Se\n0.866709 0.184720 0.216465 Se\n0.257787 0.743594 0.604797 O\n0.267407 0.305990 0.517045 O\n0.278575 0.287123 0.879667 O\n0.558855 0.094180 0.678146 O\n0.994811 0.647064 0.843638 O\n0.324504 0.887922 0.953334 O\n0.589344 0.466234 0.764831 O\n0.410657 0.533767 0.235170 O\n0.037448 0.013766 0.240715 O\n0.675497 0.112079 0.046667 O\n0.721426 0.712878 0.120334 O\n0.962553 0.986234 0.759286 O\n0.742214 0.256407 0.395204 O\n0.441146 0.905821 0.321855 O\n0.005190 0.352937 0.156363 O\n0.732594 0.694011 0.482956 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.06949391442645737,
"volume": 345.35398096473955,
"volume_molar": 8.665709522483425,
"formula_full": "Na2 Pr2 Se4 O16",
"formula_reduced": "NaPr(SeO4)2",
"formula_anonymous": "ABC2D8",
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"spacegroup": 2
},
{
"id": "jvasp-25722",
"created_at": "2022-09-04T14:37:50.084379Z",
"updated_at": "2022-09-04T14:37:50.084390Z",
"structure_string": "K4 Sn2 Au4 S8\n1.0\n7.265704 -0.074557 -0.017080\n3.024454 7.640471 -0.002826\n1.199169 2.596330 8.764951\nK Sn Au S\n4 2 4 8\ndirect\n0.777077 0.819395 0.424252 K\n0.222922 0.180605 0.575748 K\n0.027101 0.258747 0.080365 K\n0.972898 0.741252 0.919634 K\n0.627088 0.274162 0.807594 Sn\n0.372911 0.725837 0.192406 Sn\n0.742272 0.330678 0.420582 Au\n0.473248 0.276161 0.173248 Au\n0.526752 0.723839 0.826751 Au\n0.257727 0.669322 0.579417 Au\n0.232415 0.916873 0.366418 S\n0.728571 0.587667 0.220270 S\n0.767585 0.083126 0.633582 S\n0.283374 0.928686 0.934079 S\n0.213172 0.494658 0.254014 S\n0.271429 0.412333 0.779730 S\n0.716625 0.071314 0.065921 S\n0.786828 0.505342 0.745985 S\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.887568775478058,
"density_atomic": 0.03683809496152702,
"volume": 488.6246158711205,
"volume_molar": 16.347590086537878,
"formula_full": "K4 Sn2 Au4 S8",
"formula_reduced": "K2Sn(AuS2)2",
"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-12289",
"created_at": "2022-09-04T14:37:50.278970Z",
"updated_at": "2022-09-04T14:37:50.278996Z",
"structure_string": "Na8 Pb2 O8\n1.0\n5.978480 0.003470 0.008175\n2.153398 5.572148 0.017970\n2.950094 0.099350 8.547336\nNa Pb O\n8 2 8\ndirect\n0.748949 0.750634 0.995072 Na\n0.251051 0.249366 0.004928 Na\n0.436500 0.254056 0.591435 Na\n0.563500 0.745944 0.408565 Na\n0.020176 0.264180 0.430724 Na\n0.979823 0.735820 0.569276 Na\n0.887345 0.277563 0.793607 Na\n0.112655 0.722437 0.206392 Na\n0.661067 0.274304 0.228420 Pb\n0.338932 0.725697 0.771580 Pb\n0.114266 0.509834 0.804177 O\n0.885734 0.490166 0.195823 O\n0.313845 0.486184 0.378334 O\n0.686155 0.513816 0.621665 O\n0.199054 0.992168 0.613586 O\n0.800946 0.007832 0.386413 O\n0.347874 0.842625 0.975360 O\n0.652126 0.157375 0.024640 O\n",
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"elements": [
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],
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"volume": 284.5302013307797,
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"formula_full": "Na8 Pb2 O8",
"formula_reduced": "Na4PbO4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 0.7668278688888888,
"spacegroup": 2
},
{
"id": "jvasp-9666",
"created_at": "2022-09-04T14:37:50.332455Z",
"updated_at": "2022-09-04T14:37:50.332465Z",
"structure_string": "Ti4 Zn4 O8\n1.0\n2.896350 0.159485 -0.004940\n-1.021061 7.500881 -0.126574\n-1.507202 -1.015844 8.328503\nTi Zn O\n4 4 8\ndirect\n0.102832 0.708234 0.587557 Ti\n0.358599 0.565968 0.252425 Ti\n0.665478 0.454117 0.775777 Ti\n0.921290 0.311842 0.440651 Ti\n0.795720 0.937213 0.296888 Zn\n0.228276 0.082864 0.731294 Zn\n0.383632 0.157744 0.066999 Zn\n0.640215 0.862359 0.961204 Zn\n0.499183 0.258383 0.597803 O\n0.226625 0.638821 0.815778 O\n0.797471 0.381262 0.212428 O\n0.524946 0.761685 0.430406 O\n0.696351 0.897395 0.713941 O\n0.837994 0.710119 0.152148 O\n0.327689 0.122681 0.314263 O\n0.186097 0.309975 0.876054 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"O"
],
"chemical_system": "O-Ti-Zn",
"density": 5.3050197025747945,
"density_atomic": 0.08796453450844645,
"volume": 181.8914871704762,
"volume_molar": 6.846100867414637,
"formula_full": "Ti4 Zn4 O8",
"formula_reduced": "TiZnO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.2472439333333336,
"spacegroup": 2
}
]
}