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{
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"results": [
{
"id": "jvasp-54839",
"created_at": "2022-09-04T14:37:44.741479Z",
"updated_at": "2022-09-04T14:37:44.741507Z",
"structure_string": "K2 Mn1 Nb6 Cl18\n1.0\n8.135038 0.001823 5.738915\n2.975666 7.571277 5.738916\n0.002674 0.001823 9.955600\nK Mn Nb Cl\n2 1 6 18\ndirect\n0.278095 0.278095 0.278096 K\n0.721905 0.721904 0.721905 K\n0.000000 0.000000 0.000000 Mn\n0.291562 0.655819 0.410474 Nb\n0.410474 0.291562 0.655820 Nb\n0.655820 0.410474 0.291563 Nb\n0.708438 0.344180 0.589527 Nb\n0.344181 0.589526 0.708438 Nb\n0.589526 0.708438 0.344181 Nb\n0.215496 0.357437 0.929638 Cl\n0.563352 0.422906 0.850464 Cl\n0.848848 0.303745 0.021843 Cl\n0.151153 0.696255 0.978158 Cl\n0.577093 0.149536 0.436648 Cl\n0.642563 0.070362 0.784505 Cl\n0.303745 0.021842 0.848848 Cl\n0.929638 0.215495 0.357438 Cl\n0.422907 0.850464 0.563353 Cl\n0.784505 0.642563 0.070363 Cl\n0.696256 0.978158 0.151153 Cl\n0.436648 0.577093 0.149537 Cl\n0.850464 0.563352 0.422907 Cl\n0.357438 0.929638 0.215496 Cl\n0.978158 0.151152 0.696256 Cl\n0.070362 0.784504 0.642563 Cl\n0.021842 0.848847 0.303745 Cl\n0.149536 0.436648 0.577094 Cl\n",
"nsites": 27,
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],
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"density_atomic": 0.044048019120945615,
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"volume_molar": 13.67176295366337,
"formula_full": "K2 Mn1 Nb6 Cl18",
"formula_reduced": "K2Mn(NbCl3)6",
"formula_anonymous": "AB2C6D18",
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"spacegroup": 148
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{
"id": "jvasp-112623",
"created_at": "2022-09-04T14:38:41.872978Z",
"updated_at": "2022-09-04T14:38:41.872993Z",
"structure_string": "Ti1 Nb6 Tl2 O18\n1.0\n7.662107 -0.003401 0.009056\n3.833983 6.633889 0.009056\n-0.009861 -0.005687 8.299046\nTi Nb Tl O\n1 6 2 18\ndirect\n0.997173 0.002827 0.500001 Ti\n0.332308 0.835253 0.847313 Nb\n0.829631 0.337928 0.847307 Nb\n0.829627 0.835251 0.847306 Nb\n0.662072 0.170370 0.152694 Nb\n0.164747 0.667692 0.152689 Nb\n0.164748 0.170373 0.152695 Nb\n0.330509 0.336071 0.713494 Tl\n0.663929 0.669491 0.286508 Tl\n0.756572 0.123113 0.363814 O\n0.283759 0.859529 0.102180 O\n0.140482 0.146124 0.897808 O\n0.140471 0.716241 0.897822 O\n0.710622 0.146099 0.897804 O\n0.117492 0.123087 0.363802 O\n0.117465 0.762260 0.363786 O\n0.876913 0.882508 0.636200 O\n0.446616 0.103949 0.160765 O\n0.237740 0.882535 0.636216 O\n0.446611 0.452243 0.160790 O\n0.853900 0.289378 0.102197 O\n0.098298 0.452255 0.160851 O\n0.547758 0.553389 0.839211 O\n0.547745 0.901702 0.839151 O\n0.896051 0.553384 0.839236 O\n0.876888 0.243428 0.636188 O\n0.853875 0.859518 0.102193 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
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"Nb",
"Tl",
"O"
],
"chemical_system": "Nb-O-Ti-Tl",
"density": 5.124171555436101,
"density_atomic": 0.06398924270810599,
"volume": 421.9459218038176,
"volume_molar": 9.41117679337238,
"formula_full": "Ti1 Nb6 Tl2 O18",
"formula_reduced": "TiNb6Tl2O18",
"formula_anonymous": "AB2C6D18",
"energy_above_hull": 3.6489793679012346,
"spacegroup": 164
},
{
"id": "jvasp-57050",
"created_at": "2022-09-04T14:37:29.841543Z",
"updated_at": "2022-09-04T14:37:29.841562Z",
"structure_string": "K2 Ge1 I6 O18\n1.0\n7.409135 -0.023387 -0.888455\n-0.998592 7.341570 -0.888455\n-0.020486 -0.023387 7.462186\nK Ge I O\n2 1 6 18\ndirect\n0.326580 0.326580 0.326581 K\n0.673420 0.673419 0.673421 K\n0.000000 0.000000 0.000000 Ge\n0.794446 0.369102 0.160865 I\n0.839136 0.205554 0.630898 I\n0.160864 0.794445 0.369103 I\n0.205555 0.630897 0.839137 I\n0.630898 0.839136 0.205556 I\n0.369102 0.160864 0.794446 I\n0.184827 0.947985 0.182063 O\n0.423723 0.408704 0.814666 O\n0.794563 0.883521 0.416067 O\n0.185334 0.576276 0.591296 O\n0.052015 0.817937 0.815174 O\n0.182062 0.184826 0.947985 O\n0.815173 0.052015 0.817939 O\n0.205438 0.116478 0.583935 O\n0.576277 0.591295 0.185335 O\n0.416066 0.794562 0.883523 O\n0.591295 0.185334 0.576277 O\n0.814666 0.423723 0.408706 O\n0.947985 0.182062 0.184828 O\n0.583935 0.205437 0.116479 O\n0.116478 0.583934 0.205438 O\n0.817939 0.815173 0.052016 O\n0.883522 0.416065 0.794563 O\n0.408705 0.814665 0.423724 O\n",
"nsites": 27,
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"elements": [
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],
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"density_atomic": 0.06659756563689628,
"volume": 405.4202243248588,
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"formula_full": "K2 Ge1 I6 O18",
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},
{
"id": "jvasp-56211",
"created_at": "2022-09-04T14:37:29.725000Z",
"updated_at": "2022-09-04T14:37:29.725025Z",
"structure_string": "K2 Sr1 Nb6 Cl18\n1.0\n8.296865 -0.002553 5.939972\n3.051348 7.715389 5.939973\n-0.003757 -0.002553 10.203981\nK Sr Nb Cl\n2 1 6 18\ndirect\n0.221447 0.221447 0.221447 K\n0.778552 0.778554 0.778553 K\n0.499999 0.500000 0.500000 Sr\n0.148689 0.787658 0.925556 Nb\n0.074444 0.851310 0.212342 Nb\n0.851310 0.212343 0.074444 Nb\n0.212342 0.074444 0.851310 Nb\n0.787657 0.925556 0.148689 Nb\n0.925555 0.148691 0.787658 Nb\n0.841758 0.334278 0.512272 Cl\n0.337624 0.915445 0.076406 Cl\n0.575273 0.161815 0.263393 Cl\n0.334276 0.512273 0.841759 Cl\n0.915443 0.076407 0.337624 Cl\n0.424726 0.838186 0.736606 Cl\n0.161814 0.263394 0.575274 Cl\n0.736606 0.424727 0.838185 Cl\n0.263393 0.575274 0.161814 Cl\n0.158241 0.665723 0.487727 Cl\n0.662375 0.084556 0.923594 Cl\n0.512272 0.841760 0.334277 Cl\n0.923593 0.662376 0.084555 Cl\n0.076406 0.337625 0.915444 Cl\n0.084555 0.923594 0.662375 Cl\n0.487727 0.158241 0.665723 Cl\n0.838185 0.736607 0.424726 Cl\n0.665722 0.487728 0.158241 Cl\n",
"nsites": 27,
"nelements": 4,
"elements": [
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"Sr",
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],
"chemical_system": "Cl-K-Nb-Sr",
"density": 3.4592024712964737,
"density_atomic": 0.04131445900224544,
"volume": 653.5242298230881,
"volume_molar": 14.576351489130468,
"formula_full": "K2 Sr1 Nb6 Cl18",
"formula_reduced": "K2Sr(NbCl3)6",
"formula_anonymous": "AB2C6D18",
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"spacegroup": 148
},
{
"id": "jvasp-117167",
"created_at": "2022-09-04T14:38:45.837139Z",
"updated_at": "2022-09-04T14:38:45.837167Z",
"structure_string": "Ti1 Ag2 I6 O18\n1.0\n7.269098 -0.034866 -0.766995\n-0.848538 7.219487 -0.766995\n-0.031158 -0.034866 7.309384\nTi Ag I O\n1 2 6 18\ndirect\n0.000000 0.000000 0.000000 Ti\n0.682623 0.682622 0.682621 Ag\n0.317377 0.317377 0.317377 Ag\n0.380696 0.162211 0.779669 I\n0.779670 0.380696 0.162211 I\n0.162212 0.779670 0.380696 I\n0.619303 0.837788 0.220329 I\n0.220330 0.619303 0.837787 I\n0.837788 0.220329 0.619303 I\n0.567431 0.211538 0.129381 O\n0.810240 0.446469 0.416985 O\n0.583014 0.189759 0.553529 O\n0.553530 0.583014 0.189759 O\n0.189759 0.553530 0.583013 O\n0.129382 0.567431 0.211538 O\n0.211538 0.129382 0.567430 O\n0.870618 0.432568 0.788461 O\n0.187533 0.188548 0.935750 O\n0.432569 0.788462 0.870617 O\n0.188549 0.935751 0.187533 O\n0.446470 0.416986 0.810239 O\n0.935751 0.187533 0.188548 O\n0.811451 0.064248 0.812465 O\n0.812466 0.811451 0.064248 O\n0.064248 0.812466 0.811450 O\n0.788462 0.870618 0.432568 O\n0.416986 0.810240 0.446469 O\n",
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],
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"formula_full": "Ti1 Ag2 I6 O18",
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},
{
"id": "jvasp-112423",
"created_at": "2022-09-04T14:38:40.333021Z",
"updated_at": "2022-09-04T14:38:40.333035Z",
"structure_string": "Rb2 Mo1 I6 O18\n1.0\n7.550454 -0.049572 -0.988798\n-1.120341 7.467037 -0.988798\n-0.042973 -0.049572 7.614803\nRb Mo I O\n2 1 6 18\ndirect\n0.166762 0.166762 0.166762 Rb\n0.833238 0.833239 0.833238 Rb\n0.500000 0.500000 0.500000 Mo\n0.706496 0.123073 0.340730 I\n0.659270 0.293504 0.876927 I\n0.293504 0.876928 0.659269 I\n0.123073 0.340731 0.706496 I\n0.340731 0.706497 0.123073 I\n0.876927 0.659270 0.293503 I\n0.072741 0.096567 0.687849 O\n0.304696 0.321037 0.553737 O\n0.927259 0.903434 0.312150 O\n0.695304 0.678964 0.446262 O\n0.687849 0.072741 0.096567 O\n0.606464 0.088775 0.706475 O\n0.393536 0.911225 0.293524 O\n0.706475 0.606465 0.088775 O\n0.553737 0.304696 0.321036 O\n0.293525 0.393536 0.911224 O\n0.321037 0.553738 0.304696 O\n0.903433 0.312151 0.927259 O\n0.446264 0.695305 0.678963 O\n0.088775 0.706476 0.606464 O\n0.096567 0.687850 0.072740 O\n0.911225 0.293525 0.393535 O\n0.678964 0.446263 0.695304 O\n0.312151 0.927260 0.903433 O\n",
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],
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{
"id": "jvasp-32684",
"created_at": "2022-09-04T14:36:44.169522Z",
"updated_at": "2022-09-04T14:36:44.169543Z",
"structure_string": "Zn1 Sb2 Xe6 F24\n1.0\n8.446112 -0.017361 4.051304\n2.542827 8.054262 4.051304\n-0.023739 -0.017361 9.367460\nZn Sb Xe F\n1 2 6 24\ndirect\n0.000000 0.000000 0.000000 Zn\n0.253525 0.253525 0.253525 Sb\n0.746475 0.746475 0.746475 Sb\n0.786264 0.267649 0.693865 Xe\n0.693865 0.786264 0.267648 Xe\n0.213736 0.732351 0.306134 Xe\n0.306134 0.213736 0.732351 Xe\n0.267649 0.693865 0.786263 Xe\n0.732351 0.306135 0.213736 Xe\n0.871786 0.902012 0.615397 F\n0.615397 0.871786 0.902012 F\n0.097988 0.384602 0.128214 F\n0.627056 0.584729 0.872817 F\n0.117040 0.947482 0.780983 F\n0.384602 0.128214 0.097987 F\n0.780177 0.412933 0.459943 F\n0.415271 0.127183 0.372944 F\n0.219823 0.587067 0.540056 F\n0.902012 0.615398 0.871786 F\n0.219017 0.882960 0.052518 F\n0.459944 0.780177 0.412933 F\n0.540056 0.219823 0.587067 F\n0.780983 0.117040 0.947481 F\n0.412933 0.459943 0.780177 F\n0.127183 0.372944 0.415271 F\n0.584729 0.872817 0.627056 F\n0.128214 0.097988 0.384602 F\n0.372944 0.415271 0.127182 F\n0.882960 0.052518 0.219016 F\n0.872817 0.627056 0.584728 F\n0.052518 0.219016 0.882961 F\n0.947482 0.780984 0.117039 F\n0.587067 0.540057 0.219823 F\n",
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],
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"volume": 638.8470861768734,
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"formula_full": "Zn1 Sb2 Xe6 F24",
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},
{
"id": "jvasp-51374",
"created_at": "2022-09-04T14:36:59.804217Z",
"updated_at": "2022-09-04T14:36:59.804245Z",
"structure_string": "Na2 H6 Pt1 O6\n1.0\n2.919108 -5.056043 -0.000000\n2.919108 5.056043 0.000000\n0.000000 -0.000000 4.545928\nNa H Pt O\n2 6 1 6\ndirect\n0.666667 0.333334 0.054149 Na\n0.333333 0.666667 0.945851 Na\n0.667315 0.813644 0.411761 H\n0.186357 0.853672 0.411761 H\n0.146329 0.332685 0.411761 H\n0.332685 0.186357 0.588239 H\n0.813644 0.146329 0.588239 H\n0.853672 0.667315 0.588239 H\n0.000000 0.000000 0.000000 Pt\n0.698770 0.718523 0.250111 O\n0.281478 0.980246 0.250111 O\n0.019754 0.301231 0.250111 O\n0.301231 0.281477 0.749890 O\n0.718523 0.019754 0.749890 O\n0.980247 0.698770 0.749890 O\n",
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"formula_full": "Na2 H6 Pt1 O6",
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"formula_anonymous": "AB2C6D6",
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{
"id": "jvasp-112054",
"created_at": "2022-09-04T14:38:43.462595Z",
"updated_at": "2022-09-04T14:38:43.462609Z",
"structure_string": "H12 C12 N4 O2\n1.0\n5.709900 0.020311 1.430473\n1.520158 5.105309 1.212003\n0.646281 0.329568 9.614130\nH C N O\n12 12 4 2\ndirect\n0.467865 0.301625 0.137968 H\n0.115927 0.599653 0.747906 H\n0.115927 0.099653 0.247907 H\n0.709719 0.385169 0.275496 H\n0.369778 0.168170 0.391421 H\n0.369777 0.668170 0.891421 H\n0.709718 0.885170 0.775496 H\n0.015374 0.638924 0.071771 H\n0.866970 0.769547 0.462277 H\n0.866968 0.269549 0.962276 H\n0.467865 0.801624 0.637968 H\n0.015375 0.138922 0.571771 H\n0.216954 0.373054 0.575096 C\n0.246349 0.552167 0.644609 C\n0.246349 0.052167 0.144609 C\n0.442636 0.666302 0.582748 C\n0.442636 0.166303 0.082747 C\n0.216952 0.873054 0.075096 C\n0.387823 0.811382 0.944074 C\n0.608868 0.110847 0.947765 C\n0.387824 0.311380 0.444074 C\n0.579959 0.432937 0.378580 C\n0.579959 0.932939 0.878579 C\n0.608868 0.610845 0.447766 C\n0.793571 0.247756 0.884223 N\n0.793574 0.747755 0.384222 N\n0.004131 0.774714 0.130823 N\n0.004131 0.274713 0.630823 N\n0.000241 0.115660 0.782401 O\n0.000241 0.615660 0.282401 O\n",
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"formula_full": "H12 C12 N4 O2",
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"spacegroup": 1
},
{
"id": "jvasp-120706",
"created_at": "2022-09-04T14:38:48.258375Z",
"updated_at": "2022-09-04T14:38:48.258398Z",
"structure_string": "Ba6 Re2 N6 O1\n1.0\n6.832577 -0.022753 3.057743\n1.972662 6.541653 3.057743\n-0.030733 -0.022753 7.485516\nBa Re N O\n6 2 6 1\ndirect\n0.335313 0.181685 0.737042 Ba\n0.181685 0.737042 0.335313 Ba\n0.737042 0.335313 0.181684 Ba\n0.664687 0.818315 0.262957 Ba\n0.818316 0.262958 0.664687 Ba\n0.262958 0.664687 0.818315 Ba\n0.249488 0.249488 0.249488 Re\n0.750512 0.750512 0.750511 Re\n0.244824 0.030678 0.478939 N\n0.030677 0.478939 0.244824 N\n0.478939 0.244824 0.030677 N\n0.755177 0.969323 0.521060 N\n0.969323 0.521062 0.755176 N\n0.521061 0.755177 0.969322 N\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Ba6 Re2 N6 O1",
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{
"id": "jvasp-85691",
"created_at": "2022-09-04T14:35:54.802438Z",
"updated_at": "2022-09-04T14:35:54.802453Z",
"structure_string": "Na2 Hf1 H6 O6\n1.0\n2.986175 1.723998 4.719139\n-2.986171 1.724068 4.719118\n0.000062 -3.447979 4.719106\nNa Hf H O\n2 1 6 6\ndirect\n0.168028 0.168018 0.168030 Na\n0.831972 0.831984 0.831970 Na\n0.500000 0.500001 0.500000 Hf\n0.077485 0.646998 0.325024 H\n0.646979 0.325041 0.077483 H\n0.325032 0.077490 0.646967 H\n0.922515 0.353004 0.674976 H\n0.353020 0.674961 0.922517 H\n0.674968 0.922511 0.353033 H\n0.128188 0.712646 0.414211 O\n0.712651 0.414225 0.128164 O\n0.414206 0.128190 0.712633 O\n0.871812 0.287355 0.585789 O\n0.287349 0.585777 0.871836 O\n0.585794 0.871811 0.287367 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Na",
"Hf",
"H",
"O"
],
"chemical_system": "H-Hf-Na-O",
"density": 3.71950157936112,
"density_atomic": 0.10290243750879545,
"volume": 145.76914175349728,
"volume_molar": 5.852281934026359,
"formula_full": "Na2 Hf1 H6 O6",
"formula_reduced": "Na2Hf(HO)6",
"formula_anonymous": "AB2C6D6",
"energy_above_hull": 2.6965528,
"spacegroup": 148
},
{
"id": "jvasp-86104",
"created_at": "2022-09-04T14:35:53.060344Z",
"updated_at": "2022-09-04T14:35:53.060356Z",
"structure_string": "Cd2 Ru1 C6 N6\n1.0\n6.369767 0.000000 0.000000\n-3.184884 5.516381 -0.000000\n-0.000000 -0.000000 6.674365\nCd Ru C N\n2 1 6 6\ndirect\n0.666667 0.333333 0.500121 Cd\n0.333333 0.666667 0.499880 Cd\n0.000000 0.000000 0.000000 Ru\n0.250127 0.000066 0.183222 C\n0.000066 0.749939 0.816778 C\n0.749940 0.749873 0.183222 C\n0.749874 0.999934 0.816778 C\n0.999935 0.250061 0.183222 C\n0.250061 0.250127 0.816778 C\n0.385715 0.385789 0.696121 N\n0.999927 0.385714 0.303880 N\n0.614286 0.614211 0.303880 N\n0.385789 0.000073 0.303880 N\n0.000073 0.614285 0.696121 N\n0.614212 0.999927 0.696121 N\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Cd",
"Ru",
"C",
"N"
],
"chemical_system": "C-Cd-N-Ru",
"density": 3.412755209877636,
"density_atomic": 0.06395927104562035,
"volume": 234.52424886614045,
"volume_molar": 9.415586922034453,
"formula_full": "Cd2 Ru1 C6 N6",
"formula_reduced": "Cd2Ru(CN)6",
"formula_anonymous": "AB2C6D6",
"energy_above_hull": 5.627499299999999,
"spacegroup": 162
}
]
}