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{
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"results": [
{
"id": "jvasp-48330",
"created_at": "2022-09-04T14:36:14.485746Z",
"updated_at": "2022-09-04T14:36:14.485773Z",
"structure_string": "Na6 Li2 Mn2 B2 P2 O14\n1.0\n0.000000 5.122899 0.112130\n6.513906 0.000000 0.000000\n0.000000 -0.576811 -9.972217\nNa Li Mn B P O\n6 2 2 2 2 14\ndirect\n0.244885 0.750000 0.052991 Na\n0.799288 0.001021 0.226073 Na\n0.799288 0.498980 0.226073 Na\n0.200712 0.501021 0.773928 Na\n0.200712 0.998980 0.773928 Na\n0.755116 0.250000 0.947009 Na\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.327299 0.250000 0.311775 Mn\n0.672701 0.750000 0.688225 Mn\n0.274748 0.250000 0.060536 B\n0.725253 0.750000 0.939465 B\n0.644555 0.250000 0.581816 P\n0.355446 0.750000 0.418184 P\n0.940964 0.750000 0.863146 O\n0.743782 0.750000 0.076175 O\n0.059036 0.250000 0.136854 O\n0.515605 0.250000 0.137552 O\n0.225402 0.942637 0.347700 O\n0.225402 0.557364 0.347700 O\n0.736305 0.250000 0.434584 O\n0.655739 0.750000 0.417289 O\n0.344261 0.250000 0.582712 O\n0.263696 0.750000 0.565416 O\n0.774598 0.442636 0.652300 O\n0.774598 0.057364 0.652300 O\n0.484395 0.750000 0.862448 O\n0.256219 0.250000 0.923825 O\n",
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"volume_molar": 7.148117604847931,
"formula_full": "Na6 Li2 Mn2 B2 P2 O14",
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{
"id": "jvasp-29555",
"created_at": "2022-09-04T14:37:12.054915Z",
"updated_at": "2022-09-04T14:37:12.054945Z",
"structure_string": "Ti6 Cl18\n1.0\n5.961712 0.000000 -0.000000\n-2.980857 5.162994 0.000000\n0.000000 0.000000 17.552017\nTi Cl\n6 18\ndirect\n-0.000000 -0.000000 0.166943 Ti\n-0.000000 -0.000000 0.833058 Ti\n0.666666 0.333333 0.500000 Ti\n0.333332 0.666666 0.832996 Ti\n0.333332 0.666666 0.500000 Ti\n0.333332 0.666666 0.167004 Ti\n0.007312 0.673907 0.086787 Cl\n0.008184 0.675083 0.752681 Cl\n0.324916 0.991815 0.247320 Cl\n0.666593 0.673907 0.913213 Cl\n0.341525 0.000162 0.580309 Cl\n0.324917 0.333100 0.752681 Cl\n0.007312 0.333405 0.913213 Cl\n0.666898 0.675083 0.247320 Cl\n-0.000162 0.341363 0.580309 Cl\n0.658636 0.658474 0.580309 Cl\n0.666594 -0.007313 0.086787 Cl\n0.326093 -0.007313 0.913213 Cl\n0.008184 0.333100 0.247320 Cl\n0.341525 0.341363 0.419692 Cl\n0.666898 0.991815 0.752681 Cl\n0.658636 0.000162 0.419692 Cl\n-0.000163 0.658474 0.419692 Cl\n0.326093 0.333405 0.086787 Cl\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.04442337990634799,
"volume": 540.2560554959138,
"volume_molar": 13.556241719328186,
"formula_full": "Ti6 Cl18",
"formula_reduced": "TiCl3",
"formula_anonymous": "AB3",
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"spacegroup": 149
},
{
"id": "jvasp-85676",
"created_at": "2022-09-04T14:35:49.599601Z",
"updated_at": "2022-09-04T14:35:49.599619Z",
"structure_string": "Rb6 Mn2 H10\n1.0\n-3.926057 3.926057 5.991838\n3.926057 -3.926057 5.991838\n3.926057 3.926057 -5.991838\nRb Mn H\n6 2 10\ndirect\n0.250000 0.250000 0.000000 Rb\n0.750000 0.750000 0.000000 Rb\n0.181146 0.681146 0.862291 Rb\n0.818855 0.318854 0.137710 Rb\n0.681146 0.818855 0.500000 Rb\n0.318855 0.181146 0.500000 Rb\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.286898 0.534630 0.500000 H\n0.034630 0.786898 0.500000 H\n0.786898 0.286898 0.752269 H\n0.534630 0.034630 0.247732 H\n0.465370 0.965371 0.752269 H\n0.965371 0.213102 0.500000 H\n0.213102 0.713102 0.247732 H\n0.500000 0.500000 0.000000 H\n0.713102 0.465370 0.500000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 18,
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"elements": [
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"H"
],
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"density": 2.844175762951209,
"density_atomic": 0.0487235865997403,
"volume": 369.4309318373525,
"volume_molar": 12.3598059590139,
"formula_full": "Rb6 Mn2 H10",
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"formula_anonymous": "AB3C5",
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"spacegroup": 140
},
{
"id": "jvasp-104810",
"created_at": "2022-09-04T14:36:55.739474Z",
"updated_at": "2022-09-04T14:36:55.739501Z",
"structure_string": "K2 La1 Cu1 Cl6\n1.0\n6.419915 -0.000000 3.706540\n2.139972 6.052754 3.706540\n-0.000000 -0.000000 7.413080\nK La Cu Cl\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Cu\n0.738245 0.261755 0.261755 Cl\n0.261756 0.261755 0.738245 Cl\n0.261756 0.738244 0.738245 Cl\n0.261756 0.738244 0.261756 Cl\n0.738245 0.261755 0.738244 Cl\n0.738245 0.738244 0.261755 Cl\n",
"nsites": 10,
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"density": 2.844051051216197,
"density_atomic": 0.03471514724344284,
"volume": 288.0586946635765,
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"formula_full": "K2 La1 Cu1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-27256",
"created_at": "2022-09-04T14:37:48.714991Z",
"updated_at": "2022-09-04T14:37:48.715011Z",
"structure_string": "Fe2 Te2 Cl14\n1.0\n6.422347 0.042119 -0.035043\n1.019084 8.225891 -0.024348\n2.158822 0.572407 9.535276\nFe Te Cl\n2 2 14\ndirect\n0.497642 0.116658 0.120268 Fe\n0.759678 0.542698 0.566994 Fe\n0.945643 0.500326 0.090593 Te\n0.191383 0.929638 0.548702 Te\n0.318980 0.176871 0.576273 Cl\n0.731038 0.336503 0.715274 Cl\n0.659975 0.485804 0.373914 Cl\n0.552319 0.757707 0.663526 Cl\n0.098733 0.598564 0.508929 Cl\n0.645937 0.622980 0.001361 Cl\n0.059196 0.748151 0.134196 Cl\n0.975018 0.918141 0.775746 Cl\n0.401074 0.047259 0.938880 Cl\n0.489650 0.905835 0.277854 Cl\n0.290453 0.329063 0.220002 Cl\n0.837433 0.171428 0.066349 Cl\n0.178759 0.475475 0.869911 Cl\n0.914086 0.046002 0.433635 Cl\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.8439726917923727,
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"volume": 504.02398858332646,
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"formula_full": "Fe2 Te2 Cl14",
"formula_reduced": "FeTeCl7",
"formula_anonymous": "ABC7",
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"spacegroup": 1
},
{
"id": "jvasp-65614",
"created_at": "2022-09-04T14:36:19.478438Z",
"updated_at": "2022-09-04T14:36:19.478457Z",
"structure_string": "Ba1 Sr2 Ca1\n1.0\n4.201784 0.000000 -0.000000\n-0.000000 4.201784 -0.000000\n0.000000 -0.000000 11.664221\nBa Sr Ca\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.729627 Sr\n0.000000 0.000000 0.270373 Sr\n0.500000 0.500000 0.500000 Ca\n",
"nsites": 4,
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"elements": [
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],
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"density": 2.843568158663601,
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"volume": 205.9316909134205,
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"formula_full": "Ba1 Sr2 Ca1",
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"spacegroup": 123
},
{
"id": "jvasp-44539",
"created_at": "2022-09-04T14:38:30.631831Z",
"updated_at": "2022-09-04T14:38:30.631859Z",
"structure_string": "K6 Sr2 P2 C2 O14\n1.0\n0.000000 5.619550 0.006728\n7.454435 0.000000 0.000000\n0.000000 -0.154499 -10.034958\nK Sr P C O\n6 2 2 2 14\ndirect\n0.757888 0.250000 0.082032 K\n0.251902 0.002329 0.249026 K\n0.251902 0.497671 0.249026 K\n0.748098 0.502329 0.750974 K\n0.748098 0.997670 0.750974 K\n0.242111 0.750000 0.917968 K\n0.773753 0.750000 0.378155 Sr\n0.226247 0.250000 0.621845 Sr\n0.298496 0.750000 0.591085 P\n0.701504 0.250000 0.408915 P\n0.747874 0.750000 0.074303 C\n0.252126 0.250000 0.925697 C\n0.446632 0.250000 0.856408 O\n0.211160 0.919678 0.666604 O\n0.211160 0.580321 0.666604 O\n0.575848 0.750000 0.591127 O\n0.791918 0.250000 0.556819 O\n0.208082 0.750000 0.443181 O\n0.263106 0.250000 0.054900 O\n0.788840 0.419678 0.333396 O\n0.788840 0.080322 0.333396 O\n0.553368 0.750000 0.143592 O\n0.953603 0.750000 0.136164 O\n0.046397 0.250000 0.863836 O\n0.424152 0.250000 0.408873 O\n0.736894 0.750000 0.945100 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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],
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"density": 2.8433562452191223,
"density_atomic": 0.06185139829439443,
"volume": 420.3623639395776,
"volume_molar": 9.736466637886481,
"formula_full": "K6 Sr2 P2 C2 O14",
"formula_reduced": "K3SrPCO7",
"formula_anonymous": "ABCD3E7",
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{
"id": "jvasp-120529",
"created_at": "2022-09-04T14:38:45.025291Z",
"updated_at": "2022-09-04T14:38:45.025309Z",
"structure_string": "K1 Mg3 Al1 Si3 O11 F1\n1.0\n5.280604 -0.004683 -0.537238\n-2.711294 4.600493 -0.425587\n-0.015260 -0.027790 10.067217\nK Mg Al Si O F\n1 3 1 3 11 1\ndirect\n0.939084 0.942736 0.826880 K\n0.449441 0.450769 0.341916 Mg\n0.784421 0.116985 0.344639 Mg\n0.115076 0.773897 0.340657 Mg\n0.529006 0.202894 0.619399 Al\n0.204313 0.541301 0.622181 Si\n0.355617 0.688611 0.063578 Si\n0.688346 0.354345 0.063802 Si\n0.489814 0.491043 0.002694 O\n0.453046 0.467489 0.681268 O\n0.899533 0.324434 0.674678 O\n0.311627 0.877798 0.679721 O\n0.749133 0.410386 0.227082 O\n0.152725 0.489383 0.453882 O\n-0.000176 0.511397 0.002222 O\n0.512333 0.002067 0.004349 O\n0.087504 0.081129 0.243614 O\n0.474483 0.145652 0.439644 O\n0.413815 0.740481 0.226962 O\n0.810857 0.807203 0.440827 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 2.8428738121268546,
"density_atomic": 0.08186714642483629,
"volume": 244.29824262120044,
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"formula_full": "K1 Mg3 Al1 Si3 O11 F1",
"formula_reduced": "KMg3AlSi3O11F",
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{
"id": "jvasp-46751",
"created_at": "2022-09-04T14:38:01.572186Z",
"updated_at": "2022-09-04T14:38:01.572208Z",
"structure_string": "Li6 Cr1 Fe1 P2 C2 O14\n1.0\n0.000000 4.945344 0.075402\n6.332663 0.000000 0.000000\n0.000000 -0.816921 -8.581772\nLi Cr Fe P C O\n6 1 1 2 2 14\ndirect\n0.802176 0.500000 0.887916 Li\n0.275945 0.259978 0.729502 Li\n0.275945 0.740022 0.729502 Li\n0.721501 0.770527 0.269887 Li\n0.721501 0.229473 0.269887 Li\n0.195184 0.000000 0.104830 Li\n0.197431 0.500000 0.331562 Cr\n0.791424 0.000000 0.667384 Fe\n0.269870 0.000000 0.409073 P\n0.740570 0.500000 0.592436 P\n0.666656 0.000000 0.961767 C\n0.324399 0.500000 0.038935 C\n0.489454 0.500000 0.170480 O\n0.153874 0.811471 0.304988 O\n0.153874 0.188528 0.304988 O\n0.834674 0.500000 0.427705 O\n0.586510 0.000000 0.422786 O\n0.426060 0.500000 0.579678 O\n0.919222 0.000000 0.939939 O\n0.856519 0.689427 0.694321 O\n0.856519 0.310572 0.694321 O\n0.486626 0.000000 0.838611 O\n0.420016 0.500000 0.905505 O\n0.589131 0.000000 0.101037 O\n0.176206 0.000000 0.571786 O\n0.068707 0.500000 0.051170 O\n",
"nsites": 26,
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"elements": [
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"density_atomic": 0.09688226606964935,
"volume": 268.3669680198068,
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"formula_full": "Li6 Cr1 Fe1 P2 C2 O14",
"formula_reduced": "Li6CrFeP2(CO7)2",
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},
{
"id": "jvasp-27525",
"created_at": "2022-09-04T14:37:05.673210Z",
"updated_at": "2022-09-04T14:37:05.673230Z",
"structure_string": "Ba2 Al8 S14\n1.0\n5.915731 0.000000 0.000000\n0.000000 6.246489 0.000000\n0.000000 0.000000 14.850372\nBa Al S\n2 8 14\ndirect\n0.487714 0.335627 0.500000 Ba\n0.987714 0.664373 0.000000 Ba\n0.088188 0.828337 0.380733 Al\n0.071873 0.313718 0.748279 Al\n0.571873 0.686282 0.751721 Al\n0.588188 0.171664 0.119267 Al\n0.588188 0.171664 0.880732 Al\n0.088188 0.828337 0.619267 Al\n0.071873 0.313718 0.251721 Al\n0.571873 0.686282 0.248279 Al\n0.463989 0.330810 0.251532 S\n0.963989 0.669190 0.248468 S\n0.980220 0.172518 0.615625 S\n0.480220 0.827482 0.884375 S\n0.480220 0.827482 0.115625 S\n0.980220 0.172518 0.384375 S\n0.472658 0.361698 0.000000 S\n0.468943 0.809358 0.617466 S\n0.468943 0.809358 0.382534 S\n0.968943 0.190642 0.117466 S\n0.463989 0.330810 0.748468 S\n0.972657 0.638303 0.500000 S\n0.968943 0.190642 0.882534 S\n0.963989 0.669190 0.751532 S\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.842663564973911,
"density_atomic": 0.04373503836495174,
"volume": 548.7590933322023,
"volume_molar": 13.769602097402082,
"formula_full": "Ba2 Al8 S14",
"formula_reduced": "BaAl4S7",
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},
{
"id": "jvasp-21368",
"created_at": "2022-09-04T14:37:59.226791Z",
"updated_at": "2022-09-04T14:37:59.226802Z",
"structure_string": "Ca1 Mg1 C2 O6\n1.0\n4.410458 -0.021245 4.051422\n1.766542 4.041278 4.051422\n-0.032644 -0.021245 5.988748\nCa Mg C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500001 0.499999 0.500000 Mg\n0.757108 0.757106 0.757107 C\n0.242893 0.242892 0.242893 C\n0.721926 0.507632 0.038710 O\n0.038710 0.721925 0.507633 O\n0.492368 0.961289 0.278074 O\n0.278076 0.492366 0.961290 O\n0.961291 0.278073 0.492367 O\n0.507634 0.038709 0.721926 O\n",
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],
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"volume": 107.73238154565932,
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"formula_full": "Ca1 Mg1 C2 O6",
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"spacegroup": 148
},
{
"id": "jvasp-116858",
"created_at": "2022-09-04T14:38:43.552865Z",
"updated_at": "2022-09-04T14:38:43.552899Z",
"structure_string": "Li2 Fe2 Si6 O16\n1.0\n7.142568 0.041157 -2.539487\n4.041670 6.427862 0.813006\n-0.028988 -0.070483 7.010916\nLi Fe Si O\n2 2 6 16\ndirect\n0.261430 0.716595 0.157359 Li\n0.738569 0.283405 0.842642 Li\n0.463615 0.788625 0.629206 Fe\n0.536385 0.211376 0.370795 Fe\n0.768917 0.426609 0.290839 Si\n0.832964 0.793304 0.240458 Si\n0.141291 0.148295 0.195165 Si\n0.858709 0.851705 0.804835 Si\n0.231083 0.573391 0.709161 Si\n0.167036 0.206697 0.759542 Si\n0.246782 0.278736 0.294228 O\n0.936550 0.333678 0.542623 O\n0.713377 0.098771 0.672486 O\n0.912581 0.831400 0.057288 O\n0.535450 0.451946 0.263237 O\n0.725915 0.651168 0.187586 O\n0.753218 0.721264 0.705773 O\n0.063450 0.666322 0.457378 O\n0.464550 0.548054 0.736764 O\n0.087419 0.168600 0.942713 O\n0.286623 0.901229 0.327514 O\n0.655884 0.011702 0.250135 O\n0.344115 0.988299 0.749866 O\n0.117664 0.738932 0.830042 O\n0.274085 0.348832 0.812414 O\n0.882335 0.261069 0.169958 O\n",
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"elements": [
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"density_atomic": 0.08090272501801386,
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"formula_full": "Li2 Fe2 Si6 O16",
"formula_reduced": "LiFeSi3O8",
"formula_anonymous": "ABC3D8",
"energy_above_hull": 2.9053161000000003,
"spacegroup": 2
}
]
}