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{
"count": 55712,
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"results": [
{
"id": "jvasp-98307",
"created_at": "2022-09-04T14:36:16.729850Z",
"updated_at": "2022-09-04T14:36:16.729872Z",
"structure_string": "Te4 P4 Cl36\n1.0\n10.528089 -0.072478 -5.688156\n-6.881076 9.784162 -0.349264\n-0.136025 0.072478 11.965670\nTe P Cl\n4 4 36\ndirect\n0.095415 0.248545 0.346870 Te\n0.543782 0.827443 0.216339 Te\n0.901675 0.748545 0.653130 Te\n0.611104 0.327443 0.783661 Te\n0.507146 0.794510 0.732167 P\n0.062343 0.294510 0.787364 P\n0.062343 0.774979 0.267833 P\n0.507146 0.274979 0.212636 P\n0.093799 0.949767 0.644032 Cl\n0.514853 0.259699 0.378530 Cl\n0.687077 0.955057 0.897694 Cl\n0.271166 0.644535 0.126632 Cl\n0.911539 0.901618 0.815132 Cl\n0.057364 0.455057 0.767980 Cl\n0.911539 0.596407 0.509920 Cl\n0.687077 0.289383 0.232020 Cl\n0.301737 0.225207 0.576530 Cl\n0.513629 0.438829 0.182248 Cl\n0.058668 0.612390 0.301512 Cl\n0.881170 0.136323 0.621470 Cl\n0.256581 0.938829 0.425200 Cl\n0.529350 0.976176 0.357038 Cl\n0.895032 0.248892 0.146140 Cl\n0.086486 0.401618 0.490080 Cl\n0.305735 0.449767 0.355968 Cl\n0.529350 0.672312 0.053174 Cl\n0.858312 0.016641 0.341671 Cl\n0.619139 0.172313 0.642962 Cl\n0.489848 0.939358 0.050490 Cl\n0.102752 0.748892 0.853860 Cl\n0.310879 0.112390 0.053722 Cl\n0.619139 0.476176 0.946826 Cl\n0.513629 0.831380 0.574800 Cl\n0.881170 0.759699 0.244847 Cl\n0.517904 0.144535 0.873369 Cl\n0.674970 0.516641 0.658329 Cl\n0.514853 0.636323 0.755153 Cl\n0.310879 0.757156 0.698489 Cl\n0.256581 0.331381 0.817752 Cl\n0.648677 0.725207 0.423470 Cl\n0.888868 0.439358 0.949509 Cl\n0.086486 0.096407 0.184868 Cl\n0.058669 0.257157 0.946278 Cl\n0.057363 0.789383 0.102307 Cl\n",
"nsites": 44,
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"elements": [
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"P",
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],
"chemical_system": "Cl-P-Te",
"density": 2.595989034340103,
"density_atomic": 0.03600277417703913,
"volume": 1222.1280444566721,
"volume_molar": 16.726879796503674,
"formula_full": "Te4 P4 Cl36",
"formula_reduced": "TePCl9",
"formula_anonymous": "ABC9",
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"spacegroup": 46
},
{
"id": "jvasp-14325",
"created_at": "2022-09-04T14:38:33.648379Z",
"updated_at": "2022-09-04T14:38:33.648394Z",
"structure_string": "Mo2 P2 Cl18\n1.0\n6.828360 -0.031588 0.037365\n-0.911728 8.851546 0.080320\n-0.971558 -1.808959 9.107577\nMo P Cl\n2 2 18\ndirect\n0.883178 0.369110 0.323794 Mo\n0.116821 0.630890 0.676205 Mo\n0.546852 0.185311 0.777607 P\n0.453147 0.814689 0.222393 P\n0.238693 0.946313 0.230479 Cl\n0.761306 0.053687 0.769520 Cl\n0.560979 0.803473 0.422213 Cl\n0.439021 0.196527 0.577787 Cl\n0.550779 0.284407 0.236793 Cl\n0.449220 0.715593 0.763207 Cl\n0.874720 0.588554 0.214179 Cl\n0.125280 0.411446 0.785820 Cl\n0.988314 0.764333 0.879651 Cl\n0.651566 0.390733 0.886894 Cl\n0.915643 0.160758 0.444788 Cl\n0.084356 0.839242 0.555212 Cl\n0.779246 0.515376 0.552022 Cl\n0.220753 0.484624 0.447978 Cl\n0.335764 0.093435 0.876415 Cl\n0.664236 0.906565 0.123585 Cl\n0.011686 0.235667 0.120348 Cl\n0.348434 0.609267 0.113106 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cl-Mo-P",
"density": 2.685267649012813,
"density_atomic": 0.039884605822484695,
"volume": 551.5912604957384,
"volume_molar": 15.09891005768711,
"formula_full": "Mo2 P2 Cl18",
"formula_reduced": "MoPCl9",
"formula_anonymous": "ABC9",
"energy_above_hull": 1.0175980006818182,
"spacegroup": 2
},
{
"id": "jvasp-59083",
"created_at": "2022-09-04T14:38:35.412225Z",
"updated_at": "2022-09-04T14:38:35.412240Z",
"structure_string": "Mg2 B18 N2\n1.0\n5.094292 -0.003314 5.353481\n2.137917 4.623974 5.353481\n-0.005188 -0.003314 7.389963\nMg B N\n2 18 2\ndirect\n0.304276 0.304277 0.304276 Mg\n0.695723 0.695724 0.695723 Mg\n0.823994 0.142205 0.142204 B\n0.142204 0.142205 0.823994 B\n0.675440 0.352157 0.675440 B\n0.352156 0.675441 0.675440 B\n0.675440 0.675441 0.352156 B\n0.324560 0.647844 0.324559 B\n0.647843 0.324560 0.324559 B\n0.857794 0.176007 0.857795 B\n0.130097 0.660808 0.660807 B\n0.660808 0.660808 0.130097 B\n0.339193 0.869903 0.339192 B\n0.869902 0.339193 0.339192 B\n0.339192 0.339193 0.869902 B\n0.142205 0.823994 0.142204 B\n0.857795 0.857796 0.176005 B\n0.176006 0.857796 0.857795 B\n0.660807 0.130098 0.660807 B\n0.324559 0.324560 0.647843 B\n0.800409 0.800410 0.800409 N\n0.199590 0.199591 0.199590 N\n",
"nsites": 22,
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"elements": [
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"B",
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],
"chemical_system": "B-Mg-N",
"density": 2.583746174263741,
"density_atomic": 0.12621165933363157,
"volume": 174.31036178555073,
"volume_molar": 4.771461520905052,
"formula_full": "Mg2 B18 N2",
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{
"id": "jvasp-13425",
"created_at": "2022-09-04T14:36:41.226738Z",
"updated_at": "2022-09-04T14:36:41.226772Z",
"structure_string": "Sb2 S2 Cl18\n1.0\n8.290076 -0.121868 2.234658\n1.709531 8.112812 2.234658\n-0.116956 -0.093463 8.593405\nSb S Cl\n2 2 18\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.706418 0.706418 0.706590 S\n0.293582 0.293582 0.293411 S\n0.968146 0.968146 0.293170 Cl\n0.653538 0.653539 0.953485 Cl\n0.346462 0.346461 0.046516 Cl\n0.046511 0.346277 0.346148 Cl\n0.653723 0.953488 0.653853 Cl\n0.953489 0.653723 0.653853 Cl\n0.346277 0.046511 0.346148 Cl\n0.685543 0.685543 0.358880 Cl\n0.314457 0.314457 0.641121 Cl\n0.358394 0.685233 0.685404 Cl\n0.641605 0.314767 0.314597 Cl\n0.685233 0.358395 0.685404 Cl\n0.968359 0.293347 0.968397 Cl\n0.706653 0.031641 0.031604 Cl\n0.031641 0.706653 0.031604 Cl\n0.293347 0.968359 0.968397 Cl\n0.031854 0.031854 0.706831 Cl\n0.314767 0.641605 0.314597 Cl\n",
"nsites": 22,
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"elements": [
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"S",
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],
"chemical_system": "Cl-S-Sb",
"density": 2.692638259482217,
"density_atomic": 0.03771815573197773,
"volume": 583.2734812468108,
"volume_molar": 15.966159116561432,
"formula_full": "Sb2 S2 Cl18",
"formula_reduced": "SbSCl9",
"formula_anonymous": "ABC9",
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"spacegroup": 166
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{
"id": "jvasp-31813",
"created_at": "2022-09-04T14:38:07.577192Z",
"updated_at": "2022-09-04T14:38:07.577219Z",
"structure_string": "V2 P2 Cl18\n1.0\n5.952843 0.000000 -0.000000\n-0.000000 9.587691 -3.194388\n0.000000 -0.049626 10.105714\nV P Cl\n2 2 18\ndirect\n0.619698 0.031139 0.468861 V\n0.380301 0.531139 0.968860 V\n0.000000 0.031133 0.968866 P\n0.000000 0.531134 0.468866 P\n0.805750 0.557759 0.632787 Cl\n0.805750 0.867212 0.942240 Cl\n0.194249 0.057759 0.132788 Cl\n0.194297 0.004529 0.804970 Cl\n0.805703 0.195029 0.995470 Cl\n0.805703 0.504529 0.304970 Cl\n0.194297 0.695029 0.495470 Cl\n0.366471 0.389405 0.110594 Cl\n0.633529 0.889405 0.610594 Cl\n0.366510 0.672873 0.827126 Cl\n0.251488 0.031132 0.468868 Cl\n0.748511 0.531132 0.968867 Cl\n0.232816 0.360210 0.797925 Cl\n0.767183 0.202074 0.639789 Cl\n0.767183 0.860211 0.297925 Cl\n0.232816 0.702074 0.139789 Cl\n0.194249 0.367212 0.442241 Cl\n0.633490 0.172873 0.327127 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"V",
"P",
"Cl"
],
"chemical_system": "Cl-P-V",
"density": 2.312707802592677,
"density_atomic": 0.038205717599742776,
"volume": 575.8300427826048,
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"formula_full": "V2 P2 Cl18",
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"spacegroup": 67
},
{
"id": "jvasp-58930",
"created_at": "2022-09-04T14:37:07.834861Z",
"updated_at": "2022-09-04T14:37:07.834870Z",
"structure_string": "Ba2 Re2 H18\n1.0\n2.598553 -4.500827 -0.000000\n2.598553 4.500827 0.000000\n-0.000000 0.000000 9.721414\nBa Re H\n2 2 18\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333332 0.666667 0.750000 Re\n0.666667 0.333332 0.250000 Re\n0.530739 0.469260 0.125468 H\n0.469260 0.938520 0.874531 H\n0.061478 0.530739 0.874531 H\n0.938520 0.469260 0.374531 H\n0.530739 0.061478 0.374531 H\n0.469260 0.530739 0.874531 H\n0.853114 0.146885 0.250000 H\n0.146886 0.293772 0.750000 H\n0.293772 0.146886 0.250000 H\n0.530739 0.061478 0.125468 H\n0.853113 0.706227 0.250000 H\n0.146885 0.853114 0.750000 H\n0.938520 0.469260 0.125468 H\n0.061478 0.530739 0.625468 H\n0.469260 0.530739 0.625468 H\n0.469260 0.938520 0.625468 H\n0.706227 0.853113 0.750000 H\n0.530739 0.469260 0.374531 H\n",
"nsites": 22,
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"elements": [
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"Re",
"H"
],
"chemical_system": "Ba-H-Re",
"density": 4.857637850932087,
"density_atomic": 0.096747409980819,
"volume": 227.39626832761402,
"volume_molar": 6.2246015280346425,
"formula_full": "Ba2 Re2 H18",
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"formula_anonymous": "ABC9",
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},
{
"id": "jvasp-32381",
"created_at": "2022-09-04T14:37:50.700579Z",
"updated_at": "2022-09-04T14:37:50.700595Z",
"structure_string": "Ta2 Te2 Cl18\n1.0\n6.069694 -0.000347 1.759662\n-0.620141 8.873640 2.563425\n-0.008578 0.106373 11.175673\nTa Te Cl\n2 2 18\ndirect\n0.416411 0.742786 0.703720 Ta\n0.583588 0.257213 0.296280 Ta\n0.131716 0.677911 0.168068 Te\n0.868283 0.322088 0.831932 Te\n0.099872 0.359775 0.619156 Cl\n0.900127 0.640225 0.380844 Cl\n0.120948 0.194528 0.937518 Cl\n0.879051 0.805471 0.062481 Cl\n0.231413 0.145238 0.391816 Cl\n0.768586 0.854762 0.608184 Cl\n0.515996 0.302691 0.083561 Cl\n0.484003 0.697309 0.916439 Cl\n0.052518 0.607659 0.829694 Cl\n0.313927 0.901854 0.165467 Cl\n0.745986 0.037899 0.277944 Cl\n0.254013 0.962101 0.722056 Cl\n0.452098 0.508339 0.294477 Cl\n0.547902 0.491660 0.705522 Cl\n0.659944 0.246000 0.488189 Cl\n0.340056 0.753999 0.511810 Cl\n0.947481 0.392341 0.170305 Cl\n0.686072 0.098146 0.834532 Cl\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.472334588274986,
"density_atomic": 0.036649242506126375,
"volume": 600.2852581829604,
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"formula_full": "Ta2 Te2 Cl18",
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"spacegroup": 2
},
{
"id": "jvasp-56274",
"created_at": "2022-09-04T14:37:49.994023Z",
"updated_at": "2022-09-04T14:37:49.994050Z",
"structure_string": "Sn2 P2 Cl18\n1.0\n6.195717 0.000000 -0.000000\n0.000000 9.708417 -3.194200\n-0.000000 -0.080439 10.220068\nSn P Cl\n2 2 18\ndirect\n0.886466 0.250000 0.750000 Sn\n0.113534 0.750000 0.250000 Sn\n0.500000 0.750000 0.750000 P\n0.500000 0.250000 0.250000 P\n0.874847 0.398793 0.601207 Cl\n0.730384 0.431290 0.931290 Cl\n0.125154 0.601207 0.398793 Cl\n0.729247 0.750000 0.250000 Cl\n0.315201 0.587613 0.723869 Cl\n0.269617 0.931290 0.431290 Cl\n0.269617 0.568710 0.068710 Cl\n0.315201 0.912387 0.776132 Cl\n0.315201 0.276132 0.412387 Cl\n0.270754 0.250000 0.750000 Cl\n0.125154 0.898793 0.101207 Cl\n0.684800 0.412387 0.276132 Cl\n0.684800 0.723869 0.587613 Cl\n0.684800 0.776132 0.912387 Cl\n0.315201 0.223869 0.087613 Cl\n0.730384 0.068710 0.568710 Cl\n0.684800 0.087613 0.223869 Cl\n0.874847 0.101207 0.898793 Cl\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Cl-P-Sn",
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"formula_full": "Sn2 P2 Cl18",
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},
{
"id": "jvasp-88802",
"created_at": "2022-09-04T14:36:12.418028Z",
"updated_at": "2022-09-04T14:36:12.418058Z",
"structure_string": "Re2 P2 Cl18\n1.0\n6.761281 -0.023725 -0.660457\n-1.092931 8.694873 -1.652000\n0.000549 0.054021 9.346337\nRe P Cl\n2 2 18\ndirect\n0.385175 0.370577 0.325930 Re\n0.614826 0.629422 0.674070 Re\n0.049452 0.185635 0.778416 P\n0.950549 0.814364 0.221584 P\n0.628646 0.412610 0.785505 Cl\n0.162338 0.905856 0.122473 Cl\n0.837662 0.094142 0.877526 Cl\n0.735410 0.946299 0.231378 Cl\n0.264590 0.053700 0.768622 Cl\n0.059932 0.804288 0.420967 Cl\n0.940068 0.195711 0.579032 Cl\n0.155532 0.390341 0.889442 Cl\n0.844468 0.609658 0.110558 Cl\n0.720335 0.484690 0.448986 Cl\n0.485664 0.759473 0.876325 Cl\n0.514336 0.240526 0.123675 Cl\n0.946824 0.715331 0.760858 Cl\n0.053176 0.284668 0.239142 Cl\n0.584862 0.840300 0.557964 Cl\n0.415138 0.159699 0.442036 Cl\n0.371354 0.587389 0.214495 Cl\n0.279665 0.515309 0.551014 Cl\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.238921577863207,
"density_atomic": 0.04001017299057303,
"volume": 549.8601569451728,
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"formula_full": "Re2 P2 Cl18",
"formula_reduced": "RePCl9",
"formula_anonymous": "ABC9",
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"spacegroup": 2
},
{
"id": "jvasp-32309",
"created_at": "2022-09-04T14:36:11.335600Z",
"updated_at": "2022-09-04T14:36:11.335617Z",
"structure_string": "Ta2 Te2 Br18\n1.0\n6.599774 -0.034666 0.000000\n-2.238506 9.673726 0.000000\n0.000000 0.000000 11.386106\nTa Te Br\n2 2 18\ndirect\n0.636832 0.136265 0.750000 Ta\n0.363166 0.863735 0.250000 Ta\n0.758792 0.540005 0.750000 Te\n0.241207 0.459995 0.250000 Te\n0.965503 0.676600 0.581239 Br\n0.034496 0.323400 0.081239 Br\n0.034496 0.323400 0.418761 Br\n0.965503 0.676600 0.918761 Br\n0.756858 0.009367 0.590106 Br\n0.243141 0.990633 0.090106 Br\n0.243141 0.990633 0.409894 Br\n0.533548 0.306411 0.594335 Br\n0.001924 0.314402 0.750000 Br\n0.543501 0.339269 0.250000 Br\n0.456497 0.660731 0.750000 Br\n0.722922 0.000114 0.250000 Br\n0.277077 -0.000115 0.750000 Br\n0.533548 0.306411 0.905666 Br\n0.466451 0.693589 0.405665 Br\n0.466451 0.693589 0.094335 Br\n-0.001924 0.685599 0.250000 Br\n0.756858 0.009367 0.909895 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Te",
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],
"chemical_system": "Br-Ta-Te",
"density": 4.7007673262098475,
"density_atomic": 0.03030070957330785,
"volume": 726.0556043010948,
"volume_molar": 19.874586584945707,
"formula_full": "Ta2 Te2 Br18",
"formula_reduced": "TaTeBr9",
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},
{
"id": "jvasp-58896",
"created_at": "2022-09-04T14:36:59.241992Z",
"updated_at": "2022-09-04T14:36:59.242015Z",
"structure_string": "Ag2 Xe2 F18\n1.0\n5.381303 -0.000001 -1.424230\n-0.376940 5.368086 -1.424230\n0.083678 0.089760 11.194630\nAg Xe F\n2 2 18\ndirect\n0.500000 0.000000 -0.000000 Ag\n-0.000000 0.500000 0.000000 Ag\n0.151142 0.151142 0.302285 Xe\n0.848858 0.848859 0.697715 Xe\n0.634038 0.096153 0.872624 F\n0.776471 0.634039 0.872624 F\n0.096153 0.238587 0.872624 F\n0.238587 0.776472 0.872624 F\n0.761413 0.223529 0.127376 F\n0.903847 0.761414 0.127376 F\n0.984386 0.514945 0.659098 F\n0.365962 0.903848 0.127376 F\n0.674711 0.144153 0.659098 F\n0.015614 0.485056 0.340902 F\n0.855847 0.015614 0.340902 F\n0.485056 0.325289 0.340902 F\n0.325288 0.855848 0.340902 F\n0.754103 0.754104 0.508207 F\n0.245897 0.245897 0.491793 F\n0.223529 0.365962 0.127376 F\n0.514944 0.674712 0.659098 F\n0.144153 0.984387 0.659098 F\n",
"nsites": 22,
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"elements": [
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],
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"volume": 324.7584790634697,
"volume_molar": 8.88973306328967,
"formula_full": "Ag2 Xe2 F18",
"formula_reduced": "AgXeF9",
"formula_anonymous": "ABC9",
"energy_above_hull": 0.0,
"spacegroup": 87
},
{
"id": "jvasp-58912",
"created_at": "2022-09-04T14:37:02.701674Z",
"updated_at": "2022-09-04T14:37:02.701693Z",
"structure_string": "Sb2 S2 Cl18\n1.0\n8.289175 -0.121491 2.234965\n1.709700 8.111851 2.234965\n-0.116474 -0.093078 8.592851\nSb S Cl\n2 2 18\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500001 0.500000 0.500000 Sb\n0.706324 0.706323 0.706505 S\n0.293677 0.293676 0.293496 S\n0.968131 0.968130 0.293210 Cl\n0.653425 0.653424 0.953432 Cl\n0.346576 0.346576 0.046568 Cl\n0.046567 0.346385 0.346242 Cl\n0.653615 0.953433 0.653759 Cl\n0.953434 0.653615 0.653759 Cl\n0.346386 0.046567 0.346242 Cl\n0.685564 0.685564 0.358831 Cl\n0.314437 0.314436 0.641170 Cl\n0.358338 0.685253 0.685421 Cl\n0.641663 0.314747 0.314580 Cl\n0.685254 0.358337 0.685421 Cl\n0.968351 0.293389 0.968393 Cl\n0.706611 0.031650 0.031607 Cl\n0.031650 0.706610 0.031607 Cl\n0.293390 0.968349 0.968394 Cl\n0.031870 0.031870 0.706791 Cl\n0.314747 0.641662 0.314580 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sb",
"S",
"Cl"
],
"chemical_system": "Cl-S-Sb",
"density": 2.6935092761881094,
"density_atomic": 0.03773035683015433,
"volume": 583.0848645040502,
"volume_molar": 15.960996041222353,
"formula_full": "Sb2 S2 Cl18",
"formula_reduced": "SbSCl9",
"formula_anonymous": "ABC9",
"energy_above_hull": 0.4429802461363634,
"spacegroup": 166
}
]
}