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{
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{
"id": "jvasp-37586",
"created_at": "2022-09-04T14:38:08.466160Z",
"updated_at": "2022-09-04T14:38:08.466195Z",
"structure_string": "Sm10 Sb6\n1.0\n9.191259 0.000048 0.000000\n-4.595590 7.959892 0.000000\n0.000000 0.000000 6.385673\nSm Sb\n10 6\ndirect\n0.248510 0.999993 0.250000 Sm\n0.751489 0.000006 0.750000 Sm\n0.999993 0.248511 0.250000 Sm\n0.751485 0.751485 0.250000 Sm\n0.248516 0.248516 0.750000 Sm\n0.000007 0.751489 0.750000 Sm\n0.333334 0.666668 -0.000000 Sm\n0.666667 0.333335 0.500000 Sm\n0.666667 0.333335 0.000000 Sm\n0.333334 0.666668 0.500000 Sm\n0.613692 0.000003 0.250000 Sb\n0.386308 -0.000002 0.750000 Sb\n0.000002 0.613691 0.250000 Sb\n0.386312 0.386313 0.250000 Sb\n0.613687 0.613688 0.750000 Sb\n-0.000002 0.386308 0.750000 Sb\n",
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"formula_full": "Sm10 Sb6",
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{
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"created_at": "2022-09-04T14:38:02.063649Z",
"updated_at": "2022-09-04T14:38:02.063685Z",
"structure_string": "Ca6 Sn3 S12\n1.0\n5.857448 -10.145399 -0.000000\n5.857448 10.145399 0.000000\n0.000000 0.000000 3.930976\nCa Sn S\n6 3 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.500001 Ca\n0.666667 0.333333 0.500001 Ca\n0.709906 0.709906 0.500001 Ca\n0.290094 0.000000 0.500001 Ca\n0.000000 0.290094 0.500001 Ca\n0.341115 0.341115 0.000000 Sn\n0.658885 0.000000 0.000000 Sn\n0.000000 0.658885 0.000000 Sn\n0.198935 0.444811 0.000000 S\n0.754126 0.555190 0.000000 S\n0.801065 0.245875 0.000000 S\n0.444811 0.198935 0.000000 S\n0.000000 0.522598 0.500001 S\n0.827254 0.000000 0.500001 S\n0.477402 0.477402 0.500001 S\n0.000000 0.827254 0.500001 S\n0.245875 0.801065 0.000000 S\n0.172746 0.172746 0.500001 S\n0.522598 0.000000 0.500001 S\n0.555190 0.754126 0.000000 S\n",
"nsites": 21,
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"density_atomic": 0.044948099466401756,
"volume": 467.20551590167423,
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"formula_full": "Ca6 Sn3 S12",
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"spacegroup": 189
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{
"id": "jvasp-119629",
"created_at": "2022-09-04T14:38:52.162328Z",
"updated_at": "2022-09-04T14:38:52.162346Z",
"structure_string": "Nb2 Pb4 Se4 Cl2 O16\n1.0\n5.469685 0.000000 0.000000\n-0.000000 7.900971 3.179141\n0.000000 -0.098577 10.773386\nNb Pb Se Cl O\n2 4 4 2 16\ndirect\n0.479397 0.339934 0.065325 Nb\n0.979397 0.660065 0.934675 Nb\n0.947113 0.185461 0.798965 Pb\n0.447113 0.814538 0.201036 Pb\n0.984293 0.697272 0.520378 Pb\n0.484293 0.302728 0.479622 Pb\n0.494945 0.489206 0.725781 Se\n0.994945 0.510794 0.274220 Se\n0.481854 0.880597 0.798006 Se\n0.981853 0.119402 0.201995 Se\n0.005206 0.133639 0.541206 Cl\n0.505206 0.866361 0.458794 Cl\n0.234303 0.422414 0.668081 O\n0.794390 0.463162 0.045626 O\n0.294390 0.536838 0.954374 O\n0.066067 0.681289 0.128931 O\n0.566067 0.318710 0.871070 O\n0.734303 0.577586 0.331919 O\n0.214202 0.558404 0.374694 O\n0.188711 0.175232 0.063946 O\n0.039214 0.910217 0.269279 O\n0.539213 0.089783 0.730722 O\n0.702794 0.116751 0.119608 O\n0.202795 0.883248 0.880392 O\n0.402884 0.326713 0.233058 O\n0.688711 0.824767 0.936055 O\n0.714202 0.441595 0.625307 O\n0.902884 0.673287 0.766942 O\n",
"nsites": 28,
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"elements": [
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"Pb",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Nb-O-Pb-Se",
"density": 5.889413997701616,
"density_atomic": 0.05991933786657492,
"volume": 467.2948833705215,
"volume_molar": 10.050412728875228,
"formula_full": "Nb2 Pb4 Se4 Cl2 O16",
"formula_reduced": "NbPb2Se2ClO8",
"formula_anonymous": "ABC2D2E8",
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"spacegroup": 4
},
{
"id": "jvasp-21031",
"created_at": "2022-09-04T14:37:38.692810Z",
"updated_at": "2022-09-04T14:37:38.692818Z",
"structure_string": "Li8 B16 O28\n1.0\n7.871089 -0.035592 -3.164377\n-4.266844 7.008598 -2.154575\n-0.021668 0.035592 8.483329\nLi B O\n8 16 28\ndirect\n0.677905 0.676954 0.691709 Li\n0.514755 0.441709 0.263805 Li\n0.485245 0.749050 0.926954 Li\n0.322096 0.013805 -0.000950 Li\n0.014755 0.513805 0.191709 Li\n0.985245 0.176954 0.499050 Li\n0.177905 0.941709 0.426955 Li\n0.822096 0.249050 0.763805 Li\n0.333094 0.778338 0.220263 B\n0.666907 0.887169 0.445244 B\n0.058076 0.195244 0.028338 B\n0.941925 0.970263 0.137169 B\n0.833094 0.470263 0.528338 B\n0.441924 0.387169 0.720263 B\n0.166906 0.695244 0.637169 B\n0.558076 0.278337 0.945244 B\n0.919766 0.789799 0.533835 B\n0.244036 0.283835 0.864068 B\n0.755965 0.620033 0.039799 B\n0.580235 0.120033 0.364068 B\n0.744036 0.114068 0.033835 B\n0.255964 0.289799 0.370033 B\n0.419766 0.783835 0.539799 B\n0.080235 0.614068 0.870034 B\n0.887691 0.477881 0.723056 O\n0.286991 0.774456 0.375773 O\n0.101317 0.125773 0.338782 O\n0.898683 0.237465 0.024456 O\n0.713009 0.088782 0.487465 O\n0.213009 0.737465 0.838782 O\n0.398683 0.274455 0.987465 O\n0.786991 0.625773 0.524456 O\n0.000000 0.501846 0.501847 O\n0.500000 0.251846 0.751846 O\n0.112309 0.835365 0.590191 O\n0.601317 0.588782 0.875773 O\n0.254825 0.340190 0.727881 O\n0.420974 0.406161 0.548414 O\n0.387692 0.973056 0.227882 O\n0.754826 0.977882 0.090191 O\n0.245175 0.335365 0.223056 O\n0.612309 0.840190 0.585365 O\n0.142253 0.627440 0.048414 O\n0.857748 0.906161 0.485188 O\n0.079026 0.235187 0.877440 O\n0.920975 0.798414 0.156162 O\n0.642253 0.298414 0.377440 O\n0.579026 0.127440 0.985187 O\n0.000000 0.001846 0.001846 O\n0.357748 0.735187 0.656162 O\n0.745175 0.473056 0.085365 O\n0.500000 0.751847 0.251847 O\n",
"nsites": 52,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Li-O",
"density": 2.403885782957732,
"density_atomic": 0.11127778990773614,
"volume": 467.29900048441664,
"volume_molar": 5.411808380623971,
"formula_full": "Li8 B16 O28",
"formula_reduced": "Li2B4O7",
"formula_anonymous": "A2B4C7",
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"spacegroup": 110
},
{
"id": "jvasp-56172",
"created_at": "2022-09-04T14:38:36.367006Z",
"updated_at": "2022-09-04T14:38:36.367030Z",
"structure_string": "Mg6 Si16 Ir6\n1.0\n7.544074 -0.000000 4.355573\n2.514691 7.112621 4.355573\n-0.000000 -0.000000 8.711147\nMg Si Ir\n6 16 6\ndirect\n0.349994 0.349994 0.349994 Mg\n0.349994 0.950017 0.349994 Mg\n0.950016 0.349994 0.349994 Mg\n0.000000 0.000000 0.000000 Mg\n0.349994 0.349994 0.950017 Mg\n0.750000 0.750000 0.750000 Mg\n0.574207 0.574207 0.574208 Si\n0.667419 0.389140 0.971720 Si\n0.574207 0.277378 0.574208 Si\n0.389140 0.971720 0.971720 Si\n0.389140 0.971720 0.667419 Si\n0.971720 0.667419 0.389140 Si\n0.971720 0.667419 0.971720 Si\n0.277378 0.574207 0.574208 Si\n0.971720 0.389140 0.667419 Si\n0.971720 0.971720 0.667419 Si\n0.667419 0.971720 0.389140 Si\n0.667419 0.971720 0.971720 Si\n0.971720 0.389140 0.971720 Si\n0.389140 0.667419 0.971720 Si\n0.574207 0.574207 0.277378 Si\n0.971720 0.971720 0.389140 Si\n0.254955 0.745045 0.745045 Ir\n0.254955 0.745045 0.254955 Ir\n0.745044 0.745045 0.254955 Ir\n0.254955 0.254955 0.745045 Ir\n0.745044 0.254955 0.745045 Ir\n0.745044 0.254955 0.254955 Ir\n",
"nsites": 28,
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"elements": [
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"Si",
"Ir"
],
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"density": 6.211604332194095,
"density_atomic": 0.05990279428716735,
"volume": 467.4239379513935,
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"formula_full": "Mg6 Si16 Ir6",
"formula_reduced": "Mg3Si8Ir3",
"formula_anonymous": "A3B3C8",
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"spacegroup": 216
},
{
"id": "jvasp-13386",
"created_at": "2022-09-04T14:38:13.303166Z",
"updated_at": "2022-09-04T14:38:13.303175Z",
"structure_string": "S10 N10 Cl2\n1.0\n7.860958 -0.039068 0.454321\n0.787607 6.968150 3.894197\n-0.000838 -0.114444 8.465992\nS N Cl\n10 10 2\ndirect\n0.780402 0.623492 0.106334 S\n0.219599 0.376508 0.893665 S\n0.280402 0.729827 0.893666 S\n0.250000 0.227676 0.544648 S\n0.750000 0.772324 0.455352 S\n0.207501 0.091107 0.267990 S\n0.292500 0.640903 0.267991 S\n0.792500 0.908894 0.732009 S\n0.707501 0.359097 0.732009 S\n0.719599 0.270173 0.106334 S\n0.750000 0.404631 0.190737 N\n0.795787 0.706047 0.896967 N\n0.704213 0.396986 0.896967 N\n0.227564 0.106205 0.445975 N\n0.272437 0.447820 0.445975 N\n0.772437 0.893795 0.554025 N\n0.727564 0.552180 0.554025 N\n0.204213 0.293953 0.103033 N\n0.295787 0.603014 0.103033 N\n0.250000 0.595369 0.809263 N\n0.500000 -0.000000 0.000000 Cl\n0.000000 -0.000000 0.000000 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"N",
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],
"chemical_system": "Cl-N-S",
"density": 1.8884557517577796,
"density_atomic": 0.0470626778602573,
"volume": 467.46171276790415,
"volume_molar": 12.796001064540947,
"formula_full": "S10 N10 Cl2",
"formula_reduced": "S5N5Cl",
"formula_anonymous": "AB5C5",
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"spacegroup": 15
},
{
"id": "jvasp-97360",
"created_at": "2022-09-04T14:35:41.802758Z",
"updated_at": "2022-09-04T14:35:41.802777Z",
"structure_string": "Cu10 Se4 Cl4 O16\n1.0\n5.639756 0.016942 0.000000\n-0.594170 6.061659 0.000000\n0.000000 0.000000 13.675551\nCu Se Cl O\n10 4 4 16\ndirect\n0.990204 0.256161 0.502171 Cu\n0.546153 0.431024 0.188343 Cu\n0.953848 0.568975 0.688343 Cu\n-0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.490204 0.256161 0.997829 Cu\n0.009796 0.743839 0.497829 Cu\n0.509797 0.743839 0.002171 Cu\n0.453848 0.568975 0.811657 Cu\n0.046152 0.431025 0.311657 Cu\n0.403495 0.059081 0.362470 Se\n0.903495 0.059081 0.137530 Se\n0.596506 0.940919 0.637530 Se\n0.096505 0.940919 0.862470 Se\n0.236592 0.321642 0.676288 Cl\n0.736592 0.321642 0.823712 Cl\n0.763409 0.678357 0.323712 Cl\n0.263409 0.678358 0.176288 Cl\n0.809112 0.245820 0.225179 O\n0.923582 0.772161 0.941557 O\n0.576419 0.227839 0.441557 O\n0.631922 0.021358 0.072585 O\n0.868079 0.978641 0.572585 O\n0.368079 0.978642 0.927415 O\n0.131921 0.021358 0.427415 O\n0.680109 0.505916 0.059234 O\n0.819892 0.494084 0.559234 O\n0.319892 0.494084 0.940766 O\n0.180108 0.505916 0.440766 O\n0.190889 0.754180 0.774821 O\n0.423582 0.772161 0.558443 O\n0.076418 0.227839 0.058443 O\n0.690889 0.754179 0.725179 O\n0.309112 0.245821 0.274821 O\n",
"nsites": 34,
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],
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"volume": 467.65384834585217,
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"formula_full": "Cu10 Se4 Cl4 O16",
"formula_reduced": "Cu5Se2(ClO4)2",
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"spacegroup": 14
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{
"id": "jvasp-13799",
"created_at": "2022-09-04T14:36:42.542762Z",
"updated_at": "2022-09-04T14:36:42.542783Z",
"structure_string": "Ca2 Th2 Br12\n1.0\n4.220677 0.000000 0.000000\n0.000000 9.111813 0.000000\n0.000000 0.000000 12.162426\nCa Th Br\n2 2 12\ndirect\n0.500000 0.750000 0.732994 Ca\n0.500000 0.250000 0.267006 Ca\n0.000000 0.750000 0.256078 Th\n0.000000 0.250000 0.743923 Th\n0.000000 0.750000 0.566780 Br\n0.500000 0.566719 0.363319 Br\n0.500000 0.750000 0.086202 Br\n0.500000 0.250000 0.913798 Br\n0.000000 0.556464 0.848047 Br\n0.000000 0.250000 0.433221 Br\n0.000000 0.443536 0.151953 Br\n0.500000 0.066719 0.636681 Br\n0.000000 0.056464 0.151953 Br\n0.000000 0.943535 0.848047 Br\n0.500000 0.933281 0.363319 Br\n0.500000 0.433281 0.636681 Br\n",
"nsites": 16,
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"elements": [
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],
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"volume": 467.7428169734424,
"volume_molar": 17.605081770581172,
"formula_full": "Ca2 Th2 Br12",
"formula_reduced": "CaThBr6",
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"spacegroup": 51
},
{
"id": "jvasp-11207",
"created_at": "2022-09-04T14:37:17.649220Z",
"updated_at": "2022-09-04T14:37:17.649230Z",
"structure_string": "Rb4 Nb2 Ag2 S8\n1.0\n5.749819 0.000000 1.448691\n2.874909 6.753026 0.724345\n0.020775 0.000000 12.052337\nRb Nb Ag S\n4 2 2 8\ndirect\n0.555557 0.250000 0.888887 Rb\n0.444444 0.750000 0.111113 Rb\n0.194445 0.250000 0.611113 Rb\n0.805556 0.750000 0.388887 Rb\n0.625001 0.750000 0.750000 Nb\n0.375000 0.250000 0.250000 Nb\n0.125001 0.750000 0.750000 Ag\n0.875000 0.250000 0.250000 Ag\n0.567799 0.545927 0.634820 S\n0.248546 0.954074 0.865180 S\n0.886275 0.545927 0.865180 S\n0.797382 0.954074 0.634820 S\n0.432202 0.454074 0.365180 S\n0.202619 0.045927 0.365180 S\n0.113726 0.454074 0.134820 S\n0.751455 0.045927 0.134820 S\n",
"nsites": 16,
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],
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"density_atomic": 0.03420462049934378,
"volume": 467.7730600842936,
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"formula_full": "Rb4 Nb2 Ag2 S8",
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"spacegroup": 70
},
{
"id": "jvasp-53637",
"created_at": "2022-09-04T14:37:18.646379Z",
"updated_at": "2022-09-04T14:37:18.646405Z",
"structure_string": "Yb2 Sb4 Te8\n1.0\n7.967059 0.000000 -2.879649\n-3.953894 6.951008 -2.795824\n-0.059272 -0.000000 8.471299\nYb Sb Te\n2 4 8\ndirect\n0.125001 0.750000 0.875001 Yb\n0.375000 0.250000 0.625000 Yb\n0.250000 0.506444 0.256445 Sb\n0.750001 0.993556 0.243557 Sb\n0.743556 0.493556 0.250000 Sb\n0.756444 0.006444 0.750000 Sb\n0.004261 0.913588 0.536515 Te\n0.036515 0.413589 0.504260 Te\n0.495741 0.032254 0.909328 Te\n0.090672 0.086412 0.122927 Te\n0.409328 0.532255 0.995741 Te\n0.622927 0.586413 0.590673 Te\n0.463487 0.967746 0.377074 Te\n0.877074 0.467746 0.963486 Te\n",
"nsites": 14,
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"elements": [
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],
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"volume": 467.94642109122054,
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"formula_full": "Yb2 Sb4 Te8",
"formula_reduced": "Yb(SbTe2)2",
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{
"id": "jvasp-85259",
"created_at": "2022-09-04T14:37:17.960722Z",
"updated_at": "2022-09-04T14:37:17.960746Z",
"structure_string": "Ca10 Au8\n1.0\n7.249469 0.000000 -2.607396\n0.000000 8.047824 0.000000\n-0.070891 0.000000 8.047518\nCa Au\n10 8\ndirect\n0.062074 0.321842 0.689986 Ca\n0.500000 0.500000 -0.000000 Ca\n0.755651 0.167523 0.255582 Ca\n0.244349 0.832476 0.744418 Ca\n0.937926 0.678157 0.310014 Ca\n0.744349 0.667523 0.744417 Ca\n0.255651 0.332477 0.255582 Ca\n0.437926 0.821842 0.310014 Ca\n0.562074 0.178158 0.689986 Ca\n0.000000 0.000000 0.000000 Ca\n0.153883 0.034447 0.417998 Au\n0.632755 0.864791 0.014712 Au\n0.846118 0.965553 0.582001 Au\n0.367245 0.135209 0.985288 Au\n0.346118 0.534446 0.582002 Au\n0.867245 0.364791 0.985288 Au\n0.653883 0.465553 0.417998 Au\n0.132755 0.635209 0.014712 Au\n",
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"elements": [
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],
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"volume_molar": 15.65838078172048,
"formula_full": "Ca10 Au8",
"formula_reduced": "Ca5Au4",
"formula_anonymous": "A4B5",
"energy_above_hull": 0.2801866666666666,
"spacegroup": 14
},
{
"id": "jvasp-56455",
"created_at": "2022-09-04T14:37:31.886468Z",
"updated_at": "2022-09-04T14:37:31.886488Z",
"structure_string": "Tb4 Cl12\n1.0\n6.352290 -0.000000 0.000000\n-0.000000 6.352290 0.000000\n0.000000 0.000000 11.601981\nTb Cl\n4 12\ndirect\n0.000000 0.000000 0.671668 Tb\n0.000000 0.000000 0.328332 Tb\n0.500000 0.500000 0.828331 Tb\n0.500000 0.500000 0.171668 Tb\n0.795907 0.204093 0.836493 Cl\n0.197129 0.802871 0.500000 Cl\n0.704093 0.704093 0.336494 Cl\n0.802871 0.197129 0.500000 Cl\n0.204093 0.795907 0.163506 Cl\n0.295907 0.295907 0.663506 Cl\n0.204093 0.795907 0.836493 Cl\n0.795907 0.204093 0.163506 Cl\n0.302871 0.302871 0.000000 Cl\n0.295907 0.295907 0.336494 Cl\n0.697129 0.697129 0.000000 Cl\n0.704093 0.704093 0.663506 Cl\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tb",
"Cl"
],
"chemical_system": "Cl-Tb",
"density": 3.763812115304459,
"density_atomic": 0.03417646967925512,
"volume": 468.15836012787156,
"volume_molar": 17.62072214163009,
"formula_full": "Tb4 Cl12",
"formula_reduced": "TbCl3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0113999999999999,
"spacegroup": 136
}
]
}