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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=chemical_system&page=232",
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"results": [
{
"id": "jvasp-25872",
"created_at": "2022-09-04T14:38:15.664449Z",
"updated_at": "2022-09-04T14:38:15.664471Z",
"structure_string": "Al2 S2 Cl6 O4\n1.0\n6.127764 0.082250 0.044033\n-2.417242 6.812268 -0.116792\n-2.086350 -1.370545 7.341605\nAl S Cl O\n2 2 6 4\ndirect\n0.720386 0.199516 0.844922 Al\n0.279614 0.800484 0.155079 Al\n0.376835 0.748238 0.760836 S\n0.623165 0.251761 0.239164 S\n0.900189 0.722811 0.088615 Cl\n0.063433 0.801359 0.618696 Cl\n0.099810 0.277188 0.911385 Cl\n0.444017 0.657290 0.346931 Cl\n0.936567 0.198640 0.381305 Cl\n0.555983 0.342709 0.653069 Cl\n0.581431 0.932478 0.758601 O\n0.633363 0.231057 0.046223 O\n0.366637 0.768943 0.953778 O\n0.418569 0.067522 0.241400 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"density_atomic": 0.04549320343957384,
"volume": 307.7382760832713,
"volume_molar": 13.237451541522866,
"formula_full": "Al2 S2 Cl6 O4",
"formula_reduced": "AlSCl3O2",
"formula_anonymous": "ABC2D3",
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"spacegroup": 2
},
{
"id": "jvasp-30620",
"created_at": "2022-09-04T14:37:12.836353Z",
"updated_at": "2022-09-04T14:37:12.836371Z",
"structure_string": "Ti6 Al2 Se4 Cl2 O16\n1.0\n7.424875 -1.428940 1.067948\n-1.057401 8.851253 -1.355083\n1.797720 -1.809409 8.012803\nTi Al Se Cl O\n6 2 4 2 16\ndirect\n0.479822 0.795995 0.974381 Ti\n0.529026 0.040913 0.506734 Ti\n0.902140 0.996532 0.103462 Ti\n0.709794 0.167856 0.910200 Ti\n0.108075 0.856492 0.317633 Ti\n0.138366 0.174283 0.611052 Ti\n0.298805 0.170313 0.185268 Al\n0.694980 0.855283 0.580159 Al\n0.252948 0.574050 0.390046 Se\n0.907753 0.459221 0.471613 Se\n0.816701 0.586999 0.330939 Se\n0.107918 0.660133 0.793487 Se\n0.413297 0.311076 0.718749 Cl\n0.635658 0.647241 0.021678 Cl\n0.198144 0.251639 0.426453 O\n0.720248 0.098994 0.322488 O\n0.569068 0.748705 0.740196 O\n0.613063 0.059992 0.715718 O\n0.282265 0.999989 0.485379 O\n0.057215 0.847026 0.849862 O\n0.111909 0.154620 0.098292 O\n0.950982 0.875572 0.209573 O\n0.944249 0.962034 0.548437 O\n0.550835 0.831840 0.445637 O\n0.331769 0.966733 0.148404 O\n0.957779 0.273536 0.813903 O\n0.219384 0.672738 0.946967 O\n0.530240 0.273721 0.087260 O\n0.720507 0.995091 0.976052 O\n0.247075 0.691375 0.269980 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
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"Se",
"Cl",
"O"
],
"chemical_system": "Al-Cl-O-Se-Ti",
"density": 3.3699532292431305,
"density_atomic": 0.06187916121201236,
"volume": 484.81588005391734,
"volume_molar": 9.732098241226556,
"formula_full": "Ti6 Al2 Se4 Cl2 O16",
"formula_reduced": "Ti3AlSe2ClO8",
"formula_anonymous": "ABC2D3E8",
"energy_above_hull": 2.771255773388889,
"spacegroup": 1
},
{
"id": "jvasp-32248",
"created_at": "2022-09-04T14:38:04.570215Z",
"updated_at": "2022-09-04T14:38:04.570229Z",
"structure_string": "Al4 Pd2 Cl16\n1.0\n6.502390 0.000000 -0.670967\n0.000000 7.290048 0.000000\n0.067837 0.000000 12.500959\nAl Pd Cl\n4 2 16\ndirect\n0.342730 0.709812 0.101216 Al\n0.657270 0.209812 0.398784 Al\n0.657271 0.290188 0.898784 Al\n0.342730 0.790188 0.601216 Al\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.343693 0.202253 0.428087 Cl\n0.656308 0.702253 0.071913 Cl\n0.250819 0.993188 0.706451 Cl\n0.749182 0.493188 0.793549 Cl\n0.749182 0.006812 0.293549 Cl\n0.250819 0.506813 0.206451 Cl\n0.239413 0.513363 0.652516 Cl\n0.239412 0.986637 0.152516 Cl\n0.760588 0.486637 0.347484 Cl\n0.343693 0.297747 0.928087 Cl\n0.146001 0.772871 0.445225 Cl\n0.853999 0.272871 0.054774 Cl\n0.853999 0.227129 0.554774 Cl\n0.146001 0.727129 0.945225 Cl\n0.760588 0.013363 0.847484 Cl\n0.656308 0.797747 0.571913 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Al",
"Pd",
"Cl"
],
"chemical_system": "Al-Cl-Pd",
"density": 2.4870191916948574,
"density_atomic": 0.03710503381909159,
"volume": 592.9114660631404,
"volume_molar": 16.229983212955432,
"formula_full": "Al4 Pd2 Cl16",
"formula_reduced": "Al2PdCl8",
"formula_anonymous": "AB2C8",
"energy_above_hull": 0.5273494400000001,
"spacegroup": 14
},
{
"id": "jvasp-110715",
"created_at": "2022-09-04T14:38:37.106504Z",
"updated_at": "2022-09-04T14:38:37.106520Z",
"structure_string": "Rb3 Al1 Cl6\n1.0\n6.539345 -0.000000 3.775493\n2.179782 6.165354 3.775493\n-0.000000 -0.000000 7.550986\nRb Al Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Al\n0.781723 0.218277 0.218277 Cl\n0.218277 0.218277 0.781723 Cl\n0.218277 0.781722 0.781723 Cl\n0.218277 0.781722 0.218277 Cl\n0.781723 0.218277 0.781723 Cl\n0.781723 0.781722 0.218277 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Al",
"Cl"
],
"chemical_system": "Al-Cl-Rb",
"density": 2.7059823767185414,
"density_atomic": 0.03284763202229072,
"volume": 304.4359481747087,
"volume_molar": 18.33356132312161,
"formula_full": "Rb3 Al1 Cl6",
"formula_reduced": "Rb3AlCl6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-107866",
"created_at": "2022-09-04T14:36:37.248923Z",
"updated_at": "2022-09-04T14:36:37.248948Z",
"structure_string": "Rb2 Al1 Tl1 Cl6\n1.0\n6.509881 -0.000000 3.758481\n2.169960 6.137575 3.758481\n-0.000000 -0.000000 7.516963\nRb Al Tl Cl\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Tl\n0.780398 0.219602 0.219602 Cl\n0.219602 0.219602 0.780398 Cl\n0.219602 0.780397 0.780398 Cl\n0.219602 0.780397 0.219602 Cl\n0.780398 0.219602 0.780398 Cl\n0.780398 0.780397 0.219602 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Al",
"Tl",
"Cl"
],
"chemical_system": "Al-Cl-Rb-Tl",
"density": 3.4003604744279645,
"density_atomic": 0.03329566746882595,
"volume": 300.33937626758177,
"volume_molar": 18.086859996539808,
"formula_full": "Rb2 Al1 Tl1 Cl6",
"formula_reduced": "Rb2AlTlCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-26735",
"created_at": "2022-09-04T14:38:29.080775Z",
"updated_at": "2022-09-04T14:38:29.080796Z",
"structure_string": "Al2 S2 Cl14\n1.0\n0.000000 6.577717 -0.111652\n6.256506 0.000000 0.000000\n0.000000 -2.806451 -11.883786\nAl S Cl\n2 2 14\ndirect\n0.540727 0.495698 0.145811 Al\n0.540727 0.504303 0.645811 Al\n0.882893 0.084938 0.305726 S\n0.882893 0.915062 0.805726 S\n0.815606 0.879244 0.421703 Cl\n0.517631 0.623673 0.809006 Cl\n0.852693 0.575638 0.623373 Cl\n0.502462 0.838273 0.136314 Cl\n0.852693 0.424362 0.123373 Cl\n0.502462 0.161728 0.636314 Cl\n0.106791 0.926392 0.245483 Cl\n0.517631 0.376328 0.309006 Cl\n0.057856 0.305321 0.405952 Cl\n0.315045 0.336795 0.018734 Cl\n0.815606 0.120757 0.921703 Cl\n0.057856 0.694679 0.905952 Cl\n0.315045 0.663206 0.518734 Cl\n0.106792 0.073609 0.745484 Cl\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"S",
"Cl"
],
"chemical_system": "Al-Cl-S",
"density": 2.077905479127682,
"density_atomic": 0.03665837376462161,
"volume": 491.02014496266344,
"volume_molar": 16.42773571644869,
"formula_full": "Al2 S2 Cl14",
"formula_reduced": "AlSCl7",
"formula_anonymous": "ABC7",
"energy_above_hull": 0.4694790302777779,
"spacegroup": 7
},
{
"id": "jvasp-85754",
"created_at": "2022-09-04T14:35:59.260376Z",
"updated_at": "2022-09-04T14:35:59.260400Z",
"structure_string": "Al2 Se2 Cl14\n1.0\n6.272476 -0.022876 1.496909\n0.875423 8.128366 0.501073\n0.222430 -0.055909 9.742015\nAl Se Cl\n2 2 14\ndirect\n0.184324 0.974619 0.513887 Al\n0.477045 0.406389 0.943675 Al\n0.867265 0.370227 0.306571 Se\n0.010804 0.003867 0.979345 Se\n0.656414 0.175800 0.870384 Cl\n0.777243 0.010026 0.192949 Cl\n0.289796 0.892143 0.052742 Cl\n0.933643 0.781172 0.894718 Cl\n-0.067915 0.516550 0.724047 Cl\n-0.025140 0.597589 0.341519 Cl\n0.480441 0.588809 0.772898 Cl\n0.553239 0.509994 0.120135 Cl\n0.626870 0.336042 0.499296 Cl\n0.258423 0.171159 0.349676 Cl\n0.396792 0.762875 0.434464 Cl\n0.853673 0.937087 0.551681 Cl\n0.136913 0.356084 0.012860 Cl\n0.266971 0.069766 0.697356 Cl\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Al",
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"Cl"
],
"chemical_system": "Al-Cl-Se",
"density": 2.379265597957339,
"density_atomic": 0.03641623411057772,
"volume": 494.285047304537,
"volume_molar": 16.536967391284335,
"formula_full": "Al2 Se2 Cl14",
"formula_reduced": "AlSeCl7",
"formula_anonymous": "ABC7",
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"spacegroup": 1
},
{
"id": "jvasp-29585",
"created_at": "2022-09-04T14:37:00.243517Z",
"updated_at": "2022-09-04T14:37:00.243545Z",
"structure_string": "Sm2 Al4 Cl16\n1.0\n6.822673 0.000000 0.000000\n0.000000 6.459630 -0.333908\n0.000000 0.282725 13.016358\nSm Al Cl\n2 4 16\ndirect\n0.824220 0.500001 0.750000 Sm\n0.175780 0.500000 0.250000 Sm\n0.257770 0.667590 0.912403 Al\n0.742230 0.332410 0.087597 Al\n0.257770 0.332411 0.587597 Al\n0.742230 0.667590 0.412403 Al\n0.000098 0.156835 0.128974 Cl\n0.660879 0.286727 0.927599 Cl\n0.843938 0.643369 0.127276 Cl\n0.156061 0.643369 0.627276 Cl\n0.492621 0.767229 0.321726 Cl\n0.507378 0.767229 0.821726 Cl\n0.339120 0.286727 0.427599 Cl\n0.507378 0.232772 0.678274 Cl\n0.492621 0.232771 0.178274 Cl\n0.000098 0.843165 0.371026 Cl\n0.843938 0.356632 0.372724 Cl\n-0.000098 0.843166 0.871026 Cl\n0.156061 0.356632 0.872724 Cl\n0.339120 0.713273 0.072401 Cl\n0.660879 0.713274 0.572401 Cl\n-0.000098 0.156836 0.628974 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-Cl-Sm",
"density": 2.8217126610949164,
"density_atomic": 0.03830748618486878,
"volume": 574.3002789018785,
"volume_molar": 15.720532354792594,
"formula_full": "Sm2 Al4 Cl16",
"formula_reduced": "Sm(AlCl4)2",
"formula_anonymous": "AB2C8",
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"spacegroup": 13
},
{
"id": "jvasp-51060",
"created_at": "2022-09-04T14:38:18.366999Z",
"updated_at": "2022-09-04T14:38:18.367010Z",
"structure_string": "Sr2 Al4 Cl16\n1.0\n0.000000 6.663361 -0.141576\n6.981003 0.000000 0.000000\n0.000000 -0.664589 -12.907783\nSr Al Cl\n2 4 16\ndirect\n0.500000 0.171032 0.750000 Sr\n0.500000 0.828968 0.250000 Sr\n0.683095 0.256559 0.413491 Al\n0.683095 0.743441 0.913491 Al\n0.316905 0.743441 0.586509 Al\n0.316905 0.256559 0.086509 Al\n0.146045 0.008489 0.132572 Cl\n0.735706 0.670680 0.074535 Cl\n0.853954 0.991511 0.867428 Cl\n0.624890 0.829044 0.617283 Cl\n0.230848 0.506324 0.173290 Cl\n0.375110 0.170956 0.382717 Cl\n0.769151 0.493675 0.826710 Cl\n0.230848 0.493675 0.673290 Cl\n0.264294 0.329319 0.925465 Cl\n0.146045 0.991511 0.632572 Cl\n0.624890 0.170956 0.117283 Cl\n0.375110 0.829044 0.882717 Cl\n0.735706 0.329319 0.574535 Cl\n0.769152 0.506324 0.326710 Cl\n0.264294 0.670680 0.425465 Cl\n0.853954 0.008489 0.367428 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Al",
"Cl"
],
"chemical_system": "Al-Cl-Sr",
"density": 2.349318602167885,
"density_atomic": 0.03660033165824676,
"volume": 601.0874493002846,
"volume_molar": 16.453787403434898,
"formula_full": "Sr2 Al4 Cl16",
"formula_reduced": "Sr(AlCl4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 0.22372495,
"spacegroup": 13
},
{
"id": "jvasp-101374",
"created_at": "2022-09-04T14:36:32.017805Z",
"updated_at": "2022-09-04T14:36:32.017827Z",
"structure_string": "Al4 Te4 Cl28\n1.0\n6.381655 -0.023744 -0.752371\n-1.127175 8.194025 -0.455226\n0.132808 0.069729 19.340826\nAl Te Cl\n4 4 28\ndirect\n0.307884 0.098354 0.396503 Al\n0.709723 0.334589 0.877226 Al\n0.692117 0.901647 0.603497 Al\n0.290278 0.665412 0.122774 Al\n0.714863 0.274899 0.108893 Te\n0.253060 0.281999 0.619801 Te\n0.285137 0.725102 0.891107 Te\n0.746941 0.718002 0.380199 Te\n0.613700 0.049980 0.367980 Cl\n0.134190 0.966874 0.878733 Cl\n0.381725 0.147528 0.056160 Cl\n0.661219 0.130760 0.804137 Cl\n0.117092 0.163020 0.309053 Cl\n0.624303 0.291116 0.222674 Cl\n0.865408 0.740441 0.270033 Cl\n0.093866 0.715211 0.029033 Cl\n0.829666 0.113553 0.553218 Cl\n0.860847 0.550011 0.832395 Cl\n0.405695 0.587532 0.338063 Cl\n0.112703 0.526114 0.598807 Cl\n0.627227 0.696491 0.524856 Cl\n0.170335 0.886448 0.446782 Cl\n0.139154 0.449990 0.167605 Cl\n0.411185 0.392992 0.909157 Cl\n0.386300 0.950021 0.632020 Cl\n0.882909 0.836981 0.690947 Cl\n0.906134 0.284790 0.970967 Cl\n0.375697 0.708885 0.777326 Cl\n0.588816 0.607009 0.090843 Cl\n0.865811 0.033127 0.121267 Cl\n0.134593 0.259560 0.729967 Cl\n0.338781 0.869241 0.195863 Cl\n0.618275 0.852473 0.943840 Cl\n0.594306 0.412469 0.661937 Cl\n0.887298 0.473887 0.401193 Cl\n0.372774 0.303510 0.475144 Cl\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Te",
"Cl"
],
"chemical_system": "Al-Cl-Te",
"density": 2.64362295923531,
"density_atomic": 0.03557579717300393,
"volume": 1011.9239162774958,
"volume_molar": 16.92763406175982,
"formula_full": "Al4 Te4 Cl28",
"formula_reduced": "AlTeCl7",
"formula_anonymous": "ABC7",
"energy_above_hull": 0.3172065599074074,
"spacegroup": 2
},
{
"id": "jvasp-63715",
"created_at": "2022-09-04T14:35:47.963522Z",
"updated_at": "2022-09-04T14:35:47.963550Z",
"structure_string": "Al4 Tl4 Cl16\n1.0\n7.005047 -0.000000 0.000000\n-0.000000 9.269492 0.000000\n0.000000 0.000000 10.643140\nAl Tl Cl\n4 4 16\ndirect\n0.750000 0.688160 0.434425 Al\n0.250000 0.188160 0.065575 Al\n0.250000 0.311840 0.565575 Al\n0.750000 0.811840 0.934424 Al\n0.250000 0.704845 0.189761 Tl\n0.750000 0.204845 0.310239 Tl\n0.750000 0.295155 0.810239 Tl\n0.250000 0.795155 0.689761 Tl\n0.250000 0.059228 0.897470 Cl\n0.750000 0.559227 0.602530 Cl\n0.750000 0.940258 0.765555 Cl\n0.250000 0.440258 0.734445 Cl\n0.250000 0.059742 0.234445 Cl\n0.750000 0.559742 0.265555 Cl\n0.498320 0.326370 0.069038 Cl\n0.501680 0.673630 0.930962 Cl\n0.998321 0.673630 0.930962 Cl\n0.001680 0.173630 0.569038 Cl\n0.250000 0.440772 0.397470 Cl\n0.498320 0.173630 0.569038 Cl\n0.001680 0.326370 0.069038 Cl\n0.998321 0.826370 0.430962 Cl\n0.501680 0.826370 0.430962 Cl\n0.750000 0.940772 0.102530 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Tl",
"Cl"
],
"chemical_system": "Al-Cl-Tl",
"density": 3.586633558219682,
"density_atomic": 0.03472757671237125,
"volume": 691.0934269551354,
"volume_molar": 17.34109123097752,
"formula_full": "Al4 Tl4 Cl16",
"formula_reduced": "AlTlCl4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0188036116666665,
"spacegroup": 62
},
{
"id": "jvasp-39280",
"created_at": "2022-09-04T14:37:57.368938Z",
"updated_at": "2022-09-04T14:37:57.368967Z",
"structure_string": "Lu2 Al6 C6\n1.0\n1.700147 -2.944740 0.000000\n1.700147 2.944740 -0.000000\n0.000000 0.000000 17.156152\nLu Al C\n2 6 6\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.333334 0.666668 0.131751 Al\n0.666668 0.333334 0.250000 Al\n0.333334 0.666668 0.368249 Al\n0.666668 0.333334 0.631751 Al\n0.333334 0.666668 0.750000 Al\n0.666668 0.333334 0.868249 Al\n0.666668 0.333334 0.090038 C\n0.333334 0.666668 0.250000 C\n0.666668 0.333334 0.409962 C\n0.333334 0.666668 0.590037 C\n0.666668 0.333334 0.750000 C\n0.333334 0.666668 0.909962 C\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Lu",
"Al",
"C"
],
"chemical_system": "Al-C-Lu",
"density": 5.644102788211062,
"density_atomic": 0.08149758237194804,
"volume": 171.7842369373019,
"volume_molar": 7.389348965611595,
"formula_full": "Lu2 Al6 C6",
"formula_reduced": "Lu(AlC)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 3.9236463071428576,
"spacegroup": 194
}
]
}