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{
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"results": [
{
"id": "jvasp-28994",
"created_at": "2022-09-04T14:37:50.023088Z",
"updated_at": "2022-09-04T14:37:50.023098Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.407577 0.000000 0.000000\n-1.703788 2.951049 0.000095\n0.000000 0.001280 39.898628\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333306 0.666613 0.328028 Te\n0.666661 0.333319 0.423637 Te\n0.666644 0.333286 0.518057 Te\n0.333346 0.666694 0.233637 Te\n0.333315 0.666630 0.093658 Mo\n0.333319 0.666640 0.470827 W\n0.666664 0.333326 0.280790 W\n0.666709 0.333416 0.657582 W\n0.666665 0.333329 0.052611 Se\n0.666629 0.333257 0.134946 Se\n0.333369 0.666739 0.695175 S\n0.333377 0.666755 0.619801 S\n",
"nsites": 12,
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],
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"formula_full": "Te4 Mo1 W3 Se2 S2",
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{
"id": "jvasp-33330",
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"updated_at": "2022-09-04T14:37:51.299714Z",
"structure_string": "Si1 H12 C2 N6 F6\n1.0\n5.768193 3.664037 -2.560732\n-5.768193 3.664037 2.560732\n-0.073272 0.000000 5.885570\nSi H C N F\n1 12 2 6 6\ndirect\n0.000000 0.000000 0.000000 Si\n0.547422 0.010915 0.746421 H\n0.989086 0.452579 0.746421 H\n0.452579 0.989086 0.253579 H\n0.010915 0.547422 0.253579 H\n0.305625 0.012619 0.739956 H\n0.987381 0.694376 0.739956 H\n0.694376 0.987381 0.260044 H\n0.012619 0.305625 0.260044 H\n0.307479 0.452579 0.741433 H\n0.547422 0.692522 0.741433 H\n0.692522 0.547422 0.258567 H\n0.452579 0.307479 0.258567 H\n0.722204 0.277797 0.272660 C\n0.277797 0.722204 0.727340 C\n0.382655 0.617346 0.719804 N\n0.617346 0.382654 0.280197 N\n0.383176 0.933027 0.727986 N\n0.066974 0.616825 0.727986 N\n0.616825 0.066973 0.272014 N\n0.933028 0.383176 0.272014 N\n0.179794 0.152795 0.806900 F\n0.847206 0.820207 0.806900 F\n0.820207 0.847206 0.193100 F\n0.152795 0.179794 0.193100 F\n0.851254 0.148747 0.832559 F\n0.148748 0.851253 0.167441 F\n",
"nsites": 27,
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"elements": [
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"density_atomic": 0.10913210248298731,
"volume": 247.40657776852646,
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"formula_full": "Si1 H12 C2 N6 F6",
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},
{
"id": "jvasp-28929",
"created_at": "2022-09-04T14:37:42.339477Z",
"updated_at": "2022-09-04T14:37:42.339510Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.348445 0.000000 -0.000000\n-1.674222 2.899832 0.000001\n-0.000000 0.000005 37.949740\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333354 0.666709 0.707785 Te\n0.333355 0.666712 0.607257 Te\n0.666663 0.333328 0.281785 Mo\n0.333313 0.666625 0.093966 W\n0.333310 0.666620 0.469609 W\n0.666689 0.333380 0.657574 W\n0.666647 0.333296 0.049926 Se\n0.666639 0.333279 0.425429 Se\n0.666648 0.333298 0.138097 Se\n0.666647 0.333295 0.513741 Se\n0.333362 0.666725 0.321848 S\n0.333361 0.666724 0.241732 S\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Mo-S-Se-Te-W",
"density": 5.7799712524769635,
"density_atomic": 0.032565401230158594,
"volume": 368.4892415477713,
"volume_molar": 18.492450676219324,
"formula_full": "Te2 Mo1 W3 Se4 S2",
"formula_reduced": "Te2MoW3(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
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"spacegroup": 156
},
{
"id": "jvasp-52445",
"created_at": "2022-09-04T14:37:34.410580Z",
"updated_at": "2022-09-04T14:37:34.410612Z",
"structure_string": "Fe2 Te4 H3 Cl1 O12\n1.0\n5.123516 0.021333 0.042430\n1.531598 6.554825 0.008354\n1.759999 2.309268 8.516827\nFe Te H Cl O\n2 4 3 1 12\ndirect\n0.723164 0.148334 0.446380 Fe\n0.276837 0.851666 0.553620 Fe\n0.886232 0.663120 0.309913 Te\n0.113769 0.336879 0.690087 Te\n0.658300 0.830405 0.835304 Te\n0.341702 0.169594 0.164696 Te\n0.558413 0.534950 0.209588 H\n0.441589 0.465049 0.790412 H\n0.000000 0.500000 -0.000000 H\n0.000000 0.000000 0.000000 Cl\n0.112170 0.041095 0.352327 O\n0.887832 0.958904 0.647673 O\n0.545899 0.290036 0.261430 O\n0.454102 0.709963 0.738570 O\n0.407156 0.315859 0.808659 O\n0.808188 0.406700 0.463734 O\n0.363441 0.132454 0.588620 O\n0.636560 0.867546 0.411379 O\n0.191814 0.593299 0.536265 O\n0.899196 0.565300 0.880037 O\n0.592846 0.684140 0.191340 O\n0.100806 0.434699 0.119962 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.961987800762064,
"density_atomic": 0.0771089015346759,
"volume": 285.31076908295205,
"volume_molar": 7.809916417097242,
"formula_full": "Fe2 Te4 H3 Cl1 O12",
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},
{
"id": "jvasp-29212",
"created_at": "2022-09-04T14:37:42.419676Z",
"updated_at": "2022-09-04T14:37:42.419695Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n3.318470 -0.000001 -0.000001\n-1.659236 2.873941 0.000062\n-0.000009 0.000844 38.744217\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.333324 0.666650 0.331988 Te\n0.333337 0.666677 0.233012 Te\n0.333317 0.666635 0.092904 Mo\n0.333291 0.666582 0.469975 Mo\n0.666671 0.333342 0.282454 Mo\n0.666703 0.333410 0.657505 W\n0.666694 0.333389 0.049888 Se\n0.666681 0.333365 0.136183 Se\n0.333316 0.666634 0.696957 S\n0.666669 0.333338 0.430571 S\n0.666661 0.333322 0.509473 S\n0.333324 0.666648 0.617838 S\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mo-S-Se-Te-W",
"density": 4.552533336627811,
"density_atomic": 0.032475712600378494,
"volume": 369.50690344082375,
"volume_molar": 18.54352153593641,
"formula_full": "Te2 Mo3 W1 Se2 S4",
"formula_reduced": "Te2Mo3W(SeS2)2",
"formula_anonymous": "AB2C2D3E4",
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"spacegroup": 156
},
{
"id": "jvasp-42168",
"created_at": "2022-09-04T14:38:16.412983Z",
"updated_at": "2022-09-04T14:38:16.413008Z",
"structure_string": "Li4 Mn2 C2 S2 O14\n1.0\n0.000000 4.816383 -0.036498\n6.387049 0.000000 0.000000\n0.000000 -1.197119 -9.063637\nLi Mn C S O\n4 2 2 2 14\ndirect\n0.783249 0.483267 0.167661 Li\n0.783249 0.016733 0.167661 Li\n0.216751 0.983267 0.832340 Li\n0.216751 0.516733 0.832340 Li\n0.255951 0.250000 0.366196 Mn\n0.744049 0.750000 0.633804 Mn\n0.272606 0.250000 0.070967 C\n0.727393 0.750000 0.929034 C\n0.234101 0.750000 0.396643 S\n0.765898 0.250000 0.603357 S\n0.518788 0.750000 0.820228 O\n0.873913 0.063256 0.687940 O\n0.873913 0.436744 0.687940 O\n0.149881 0.750000 0.546567 O\n0.453301 0.250000 0.586722 O\n0.546698 0.750000 0.413278 O\n0.021577 0.250000 0.107482 O\n0.126086 0.563256 0.312060 O\n0.126086 0.936745 0.312060 O\n0.481212 0.250000 0.179773 O\n0.978422 0.750000 0.892519 O\n0.677366 0.750000 0.063334 O\n0.850118 0.250000 0.453434 O\n0.322633 0.250000 0.936666 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.6760485886052905,
"density_atomic": 0.08599100310373828,
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"formula_full": "Li4 Mn2 C2 S2 O14",
"formula_reduced": "Li2MnCSO7",
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},
{
"id": "jvasp-52432",
"created_at": "2022-09-04T14:38:15.932884Z",
"updated_at": "2022-09-04T14:38:15.932911Z",
"structure_string": "K4 Mn2 H4 O2 F10\n1.0\n0.000000 5.889194 -0.038581\n8.223370 0.000000 0.000000\n0.000000 -0.692762 -6.043723\nK Mn H O F\n4 2 4 2 10\ndirect\n0.079505 0.750000 0.518370 K\n0.920494 0.250000 0.481630 K\n0.498558 0.750000 0.093650 K\n0.501441 0.250000 0.906350 K\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.624609 0.652861 0.619351 H\n0.375390 0.152860 0.380648 H\n0.375390 0.347140 0.380648 H\n0.624609 0.847140 0.619351 H\n0.443426 0.250000 0.457760 O\n0.556573 0.750000 0.542240 O\n0.207643 0.504185 0.264060 F\n0.792357 0.004185 0.735940 F\n0.792357 0.495815 0.735940 F\n0.207643 0.995815 0.264060 F\n0.243208 0.530876 0.831116 F\n0.756792 0.030876 0.168883 F\n0.756792 0.469124 0.168883 F\n0.243208 0.969124 0.831116 F\n0.958630 0.750000 0.028720 F\n0.041370 0.250000 0.971279 F\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "F-H-K-Mn-O",
"density": 2.790798430585365,
"density_atomic": 0.07510804136519816,
"volume": 292.91137939583996,
"volume_molar": 8.017970713306873,
"formula_full": "K4 Mn2 H4 O2 F10",
"formula_reduced": "K2MnH2OF5",
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},
{
"id": "jvasp-12690",
"created_at": "2022-09-04T14:38:16.119891Z",
"updated_at": "2022-09-04T14:38:16.119926Z",
"structure_string": "Li4 Cr2 P2 O8 F2\n1.0\n5.220306 0.017495 0.005720\n-0.388278 5.504658 0.025762\n-2.183429 -2.415443 6.721596\nLi Cr P O F\n4 2 2 8 2\ndirect\n0.114688 0.534899 0.094629 Li\n0.525927 0.215439 0.853473 Li\n0.500812 0.882835 0.467193 Li\n0.753234 0.443261 0.643911 Li\n-0.001742 0.004513 0.022302 Cr\n0.008026 0.994491 0.509804 Cr\n0.641127 0.330265 0.252954 P\n0.365509 0.682960 0.795756 P\n0.349472 0.262986 0.096096 O\n0.685376 0.596591 0.411292 O\n0.639583 0.788167 0.963888 O\n0.836254 0.321433 0.127861 O\n0.692244 0.134063 0.365567 O\n0.376670 0.407307 0.672300 O\n0.322794 0.870637 0.672025 O\n0.120757 0.675949 0.877056 O\n0.838127 0.133758 0.723798 F\n0.159027 0.852079 0.291510 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.0852426656664576,
"density_atomic": 0.09297741197786327,
"volume": 193.59540792860065,
"volume_molar": 6.47699331686474,
"formula_full": "Li4 Cr2 P2 O8 F2",
"formula_reduced": "Li2CrPO4F",
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},
{
"id": "jvasp-46823",
"created_at": "2022-09-04T14:38:14.043058Z",
"updated_at": "2022-09-04T14:38:14.043084Z",
"structure_string": "K2 Nb2 P2 C2 O14\n1.0\n0.000000 5.026185 -0.418843\n6.456167 0.000000 0.000000\n0.000000 0.626951 -9.694182\nK Nb P C O\n2 2 2 2 14\ndirect\n0.903961 0.651655 0.157768 K\n0.096039 0.151655 0.842231 K\n0.266966 0.226104 0.329299 Nb\n0.733035 0.726104 0.670701 Nb\n0.325088 0.728766 0.433844 P\n0.674913 0.228766 0.566155 P\n0.477186 0.244404 0.072964 C\n0.522815 0.744404 0.927035 C\n0.383432 0.748255 0.821300 O\n0.719623 0.419362 0.658979 O\n0.725554 0.038872 0.656713 O\n0.127958 0.733226 0.569156 O\n0.383945 0.227525 0.536569 O\n0.616056 0.727525 0.463430 O\n0.616569 0.248255 0.178699 O\n0.274447 0.538872 0.343287 O\n0.280378 0.919363 0.341020 O\n0.788833 0.741764 0.880648 O\n0.211168 0.241764 0.119352 O\n0.427561 0.742219 0.051767 O\n0.872043 0.233226 0.430843 O\n0.572440 0.242219 -0.051767 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.07031454566610629,
"volume": 312.87978599006516,
"volume_molar": 8.56457323723113,
"formula_full": "K2 Nb2 P2 C2 O14",
"formula_reduced": "KNbPCO7",
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},
{
"id": "jvasp-33593",
"created_at": "2022-09-04T14:38:05.308941Z",
"updated_at": "2022-09-04T14:38:05.308951Z",
"structure_string": "Mo2 Pd2 H24 N8 O8\n1.0\n-3.732566 3.732770 7.773051\n3.732566 -3.732273 7.772812\n3.732566 3.732273 -7.772812\nMo Pd H N O\n2 2 24 8 8\ndirect\n0.875001 0.124999 0.750002 Mo\n0.124999 0.875002 0.249998 Mo\n0.375000 0.625001 0.750000 Pd\n0.625000 0.374999 0.250000 Pd\n0.014126 0.708348 0.528781 H\n0.679568 0.708347 0.194224 H\n0.708347 0.014119 0.028777 H\n0.485347 0.014122 0.805778 H\n0.679568 0.485345 0.971221 H\n0.708347 0.679569 0.694227 H\n0.485347 0.679569 0.471224 H\n0.985874 0.291653 0.471220 H\n0.320432 0.291653 0.805777 H\n0.291653 0.985881 0.971223 H\n0.014126 0.485346 0.305779 H\n0.985874 0.514655 0.694221 H\n0.514653 0.985878 0.194223 H\n0.309483 0.249644 0.440166 H\n0.249646 0.309480 0.940168 H\n0.869317 0.309478 0.559838 H\n0.309483 0.869317 0.059841 H\n0.750354 0.690521 0.059832 H\n0.690517 0.750357 0.559835 H\n0.130683 0.690522 0.440162 H\n0.690517 0.130683 0.940160 H\n0.514653 0.320431 0.528776 H\n0.291653 0.320432 0.305774 H\n0.320432 0.514656 0.028780 H\n0.651535 0.625605 0.025932 N\n0.099671 0.625604 0.474068 N\n0.625602 0.099669 0.974065 N\n0.625602 0.651536 0.525933 N\n0.348465 0.374396 0.974069 N\n0.900329 0.374397 0.525932 N\n0.374398 0.348464 0.474067 N\n0.374398 0.900331 0.025936 N\n0.255362 0.809496 0.445868 O\n0.190503 0.136368 0.445862 O\n0.136360 0.190503 0.945858 O\n0.744638 0.190505 0.554133 O\n0.190504 0.744642 0.054136 O\n0.809496 0.863632 0.554139 O\n0.863640 0.809498 0.054143 O\n0.809496 0.255359 0.945864 O\n",
"nsites": 44,
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"elements": [
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],
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"density_atomic": 0.10157761963830658,
"volume": 433.1662836427295,
"volume_molar": 5.9286098467786426,
"formula_full": "Mo2 Pd2 H24 N8 O8",
"formula_reduced": "MoH12Pd(NO)4",
"formula_anonymous": "ABC4D4E12",
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},
{
"id": "jvasp-44614",
"created_at": "2022-09-04T14:38:14.722084Z",
"updated_at": "2022-09-04T14:38:14.722111Z",
"structure_string": "Li4 Mn2 C2 S2 O14\n1.0\n0.000000 4.814294 0.198961\n6.389873 0.000000 0.000000\n0.000000 -0.737084 -9.101688\nLi Mn C S O\n4 2 2 2 14\ndirect\n0.783544 0.483337 0.168034 Li\n0.783544 0.016663 0.168034 Li\n0.216456 0.516662 0.831966 Li\n0.216456 0.983337 0.831966 Li\n0.255754 0.250000 0.366122 Mn\n0.744246 0.750000 0.633879 Mn\n0.272821 0.250000 0.070820 C\n0.727179 0.750000 0.929181 C\n0.234891 0.750000 0.396767 S\n0.765109 0.250000 0.603233 S\n0.518565 0.750000 0.820528 O\n0.873103 0.063344 0.687802 O\n0.873103 0.436655 0.687802 O\n0.150675 0.750000 0.546961 O\n0.452692 0.250000 0.586822 O\n0.547308 0.750000 0.413178 O\n0.022022 0.250000 0.107781 O\n0.126897 0.563344 0.312198 O\n0.126897 0.936655 0.312198 O\n0.481436 0.250000 0.179473 O\n0.977978 0.750000 0.892220 O\n0.677601 0.750000 0.063740 O\n0.849325 0.250000 0.453039 O\n0.322399 0.250000 0.936261 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "C-Li-Mn-O-S",
"density": 2.676463831015512,
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"volume": 279.05566433815,
"volume_molar": 7.0021353771652155,
"formula_full": "Li4 Mn2 C2 S2 O14",
"formula_reduced": "Li2MnCSO7",
"formula_anonymous": "ABCD2E7",
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"spacegroup": 11
},
{
"id": "jvasp-33801",
"created_at": "2022-09-04T14:38:08.160555Z",
"updated_at": "2022-09-04T14:38:08.160592Z",
"structure_string": "Sb2 H8 Pt1 O4 F12\n1.0\n4.971778 0.039307 -0.045413\n1.945748 7.615610 -0.041977\n0.925294 2.885888 7.991504\nSb H Pt O F\n2 8 1 4 12\ndirect\n0.352313 0.334544 0.337612 Sb\n0.647687 0.665457 0.662387 Sb\n0.746951 0.750841 0.007058 H\n0.837577 0.709969 0.192560 H\n0.239640 0.860968 0.295940 H\n0.947840 0.009588 0.299601 H\n0.052162 0.990412 0.700399 H\n0.760359 0.139034 0.704059 H\n0.162424 0.290032 0.807440 H\n0.253050 0.249159 0.992941 H\n0.000002 0.000000 0.000001 Pt\n0.242186 0.187769 0.909957 O\n0.888323 0.022346 0.770543 O\n0.757814 0.812232 0.090043 O\n0.111677 0.977654 0.229456 O\n0.368879 0.534096 0.768101 F\n0.218941 0.375850 0.119798 F\n0.631124 0.465906 0.231898 F\n0.596959 0.103863 0.329188 F\n0.104377 0.569117 0.334492 F\n0.518906 0.707907 0.443773 F\n0.069793 0.203813 0.440699 F\n0.930205 0.796186 0.559302 F\n0.481096 0.292093 0.556228 F\n0.895623 0.430885 0.665507 F\n0.403044 0.896136 0.670812 F\n0.781059 0.624151 0.880201 F\n",
"nsites": 27,
"nelements": 5,
"elements": [
"Sb",
"H",
"Pt",
"O",
"F"
],
"chemical_system": "F-H-O-Pt-Sb",
"density": 4.0528653056981225,
"density_atomic": 0.0892155405771816,
"volume": 302.6378568725022,
"volume_molar": 6.750102864410895,
"formula_full": "Sb2 H8 Pt1 O4 F12",
"formula_reduced": "Sb2H8Pt(OF3)4",
"formula_anonymous": "AB2C4D8E12",
"energy_above_hull": 1.5654163329629631,
"spacegroup": 2
}
]
}