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{
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"results": [
{
"id": "jvasp-45602",
"created_at": "2022-09-04T14:37:00.320107Z",
"updated_at": "2022-09-04T14:37:00.320128Z",
"structure_string": "Sb4 P4 O20\n1.0\n6.763458 -0.017987 -1.487377\n-3.595593 5.728559 -1.487377\n0.085467 0.154069 9.042150\nSb P O\n4 4 20\ndirect\n0.869700 0.619628 0.250030 Sb\n0.369599 0.619668 0.749970 Sb\n0.869668 0.119597 0.249969 Sb\n0.869629 0.619699 0.750030 Sb\n0.031347 0.031354 0.573411 P\n0.707935 0.207942 0.926588 P\n0.457943 0.457935 0.426588 P\n0.281355 0.781346 0.073411 P\n0.489929 0.969540 0.818613 O\n0.921315 0.900926 0.681386 O\n0.134132 0.846583 0.962822 O\n0.642753 0.355134 0.037251 O\n0.883760 0.171306 0.037178 O\n0.855502 0.067882 0.462748 O\n0.249307 0.269813 0.681344 O\n0.096584 0.884131 0.462822 O\n0.150927 0.671314 0.181386 O\n0.421308 0.633760 0.537178 O\n0.820078 0.819985 0.150761 O\n0.069986 0.570077 0.650762 O\n0.519813 0.999306 0.181344 O\n0.219540 0.239928 0.318614 O\n0.817963 0.338467 0.818655 O\n0.317883 0.605501 0.962748 O\n0.669225 0.669315 0.849238 O\n0.588468 0.567962 0.318655 O\n0.919316 0.419224 0.349238 O\n0.605135 0.392753 0.537251 O\n",
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],
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"volume": 352.8564955154002,
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"formula_full": "Sb4 P4 O20",
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{
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"structure_string": "Sb4 P4 O20\n1.0\n6.763458 -0.017986 -1.487377\n-3.595593 5.728559 -1.487377\n0.085467 0.154069 9.042150\nSb P O\n4 4 20\ndirect\n0.869700 0.619628 0.250030 Sb\n0.369599 0.619668 0.749970 Sb\n0.869668 0.119597 0.249969 Sb\n0.869629 0.619699 0.750030 Sb\n0.031347 0.031354 0.573411 P\n0.707935 0.207942 0.926588 P\n0.457943 0.457935 0.426588 P\n0.281355 0.781346 0.073411 P\n0.489929 0.969540 0.818613 O\n0.921315 0.900926 0.681386 O\n0.134132 0.846583 0.962822 O\n0.642753 0.355134 0.037251 O\n0.883760 0.171306 0.037178 O\n0.855502 0.067882 0.462748 O\n0.249307 0.269813 0.681344 O\n0.096584 0.884131 0.462822 O\n0.150927 0.671314 0.181386 O\n0.421308 0.633760 0.537178 O\n0.820078 0.819985 0.150761 O\n0.069986 0.570077 0.650762 O\n0.519813 0.999306 0.181344 O\n0.219540 0.239928 0.318614 O\n0.817963 0.338467 0.818655 O\n0.317883 0.605501 0.962748 O\n0.669225 0.669315 0.849238 O\n0.588468 0.567962 0.318655 O\n0.919316 0.419224 0.349238 O\n0.605135 0.392753 0.537251 O\n",
"nsites": 28,
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],
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"density": 4.380913960701031,
"density_atomic": 0.0793523650153973,
"volume": 352.85652790016985,
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"formula_full": "Sb4 P4 O20",
"formula_reduced": "SbPO5",
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"spacegroup": 70
},
{
"id": "jvasp-109486",
"created_at": "2022-09-04T14:38:16.529733Z",
"updated_at": "2022-09-04T14:38:16.529764Z",
"structure_string": "Rb2 Al1 Tl1 Br6\n1.0\n6.869209 -0.000000 3.965940\n2.289736 6.476352 3.965940\n-0.000000 -0.000000 7.931879\nRb Al Tl Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Tl\n0.775632 0.224368 0.224369 Br\n0.224369 0.224368 0.775631 Br\n0.224369 0.775631 0.775631 Br\n0.224369 0.775631 0.224368 Br\n0.775632 0.224368 0.775631 Br\n0.775632 0.775631 0.224368 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Al",
"Tl",
"Br"
],
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"density": 4.149241563635046,
"density_atomic": 0.028339145041462878,
"volume": 352.86879633697646,
"volume_molar": 21.25025561353045,
"formula_full": "Rb2 Al1 Tl1 Br6",
"formula_reduced": "Rb2AlTlBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-20862",
"created_at": "2022-09-04T14:38:34.119604Z",
"updated_at": "2022-09-04T14:38:34.119620Z",
"structure_string": "Na8 Be4 F16\n1.0\n4.931988 0.000000 0.000000\n-0.000000 6.565522 0.000000\n0.000000 0.000000 10.898307\nNa Be F\n8 4 16\ndirect\n0.514374 0.250000 0.778891 Na\n0.014374 0.750000 0.721110 Na\n0.485626 0.750000 0.221110 Na\n0.985627 0.250000 0.278890 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.925841 0.750000 0.403817 Be\n0.074160 0.250000 0.596183 Be\n0.574160 0.750000 0.903817 Be\n0.425841 0.250000 0.096183 Be\n0.197593 0.250000 0.461426 F\n0.697593 0.750000 0.038574 F\n0.757992 0.250000 0.593158 F\n0.257992 0.750000 0.906843 F\n0.242009 0.750000 0.406843 F\n0.742009 0.250000 0.093158 F\n0.801924 0.943056 0.338234 F\n0.198077 0.056944 0.661766 F\n0.301923 0.056944 0.161766 F\n0.198077 0.443056 0.661766 F\n0.801924 0.556944 0.338234 F\n0.301923 0.443056 0.161766 F\n0.302407 0.250000 0.961426 F\n0.698077 0.943056 0.838235 F\n0.698077 0.556944 0.838235 F\n0.802407 0.750000 0.538574 F\n",
"nsites": 28,
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"elements": [
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"Be",
"F"
],
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"density_atomic": 0.0793428363470802,
"volume": 352.8989041621323,
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"formula_full": "Na8 Be4 F16",
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"formula_anonymous": "AB2C4",
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"spacegroup": 62
},
{
"id": "jvasp-41112",
"created_at": "2022-09-04T14:38:09.291966Z",
"updated_at": "2022-09-04T14:38:09.291991Z",
"structure_string": "Nd4 Ag4 As8\n1.0\n0.000000 4.069417 0.000112\n21.180999 0.000000 0.000000\n0.000000 -4.068991 -4.094590\nNd Ag As\n4 4 8\ndirect\n0.977556 0.115589 0.727405 Nd\n0.977556 0.384411 0.227405 Nd\n0.022445 0.615589 0.772595 Nd\n0.022445 0.884411 0.272595 Nd\n0.476114 0.249952 0.725882 Ag\n0.476113 0.250048 0.225882 Ag\n0.523888 0.749952 0.774119 Ag\n0.523888 0.750048 0.274119 Ag\n0.977135 0.160225 0.226966 As\n0.977135 0.339775 0.726966 As\n0.022866 0.660225 0.273034 As\n0.022867 0.839775 0.773034 As\n0.454878 0.001503 0.204840 As\n0.454878 0.498497 0.704840 As\n0.545123 0.501503 0.295160 As\n0.545124 0.998497 0.795160 As\n",
"nsites": 16,
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"elements": [
"Nd",
"Ag",
"As"
],
"chemical_system": "Ag-As-Nd",
"density": 7.56497709535323,
"density_atomic": 0.0453359587754568,
"volume": 352.9207373609534,
"volume_molar": 13.283364734441578,
"formula_full": "Nd4 Ag4 As8",
"formula_reduced": "NdAgAs2",
"formula_anonymous": "ABC2",
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"spacegroup": 62
},
{
"id": "jvasp-101384",
"created_at": "2022-09-04T14:36:43.342424Z",
"updated_at": "2022-09-04T14:36:43.342457Z",
"structure_string": "Rb3 Tm1 Cl6\n1.0\n6.869606 -0.000000 3.966169\n2.289869 6.476726 3.966169\n0.000000 0.000000 7.932338\nRb Tm 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 Tm\n0.770093 0.229908 0.229908 Cl\n0.229908 0.229908 0.770092 Cl\n0.229908 0.770093 0.770092 Cl\n0.229908 0.770093 0.229908 Cl\n0.770093 0.229908 0.770092 Cl\n0.770093 0.770093 0.229908 Cl\n",
"nsites": 10,
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"elements": [
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"Tm",
"Cl"
],
"chemical_system": "Cl-Rb-Tm",
"density": 3.0020578983295,
"density_atomic": 0.02833423130572846,
"volume": 352.929991009788,
"volume_molar": 21.25394084286478,
"formula_full": "Rb3 Tm1 Cl6",
"formula_reduced": "Rb3TmCl6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-116922",
"created_at": "2022-09-04T14:38:52.154407Z",
"updated_at": "2022-09-04T14:38:52.154430Z",
"structure_string": "Tb4 Al6 Ge8\n1.0\n7.961909 0.029630 0.000000\n-5.685633 5.573728 0.000000\n0.000000 0.000000 7.923222\nTb Al Ge\n4 6 8\ndirect\n0.114828 0.885172 0.419533 Tb\n0.885172 0.114828 0.580467 Tb\n0.385173 0.614828 0.919533 Tb\n0.614828 0.385172 0.080467 Tb\n0.534753 0.965248 0.250000 Al\n0.465248 0.034752 0.750000 Al\n0.965248 0.534753 0.750000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.034753 0.465248 0.250000 Al\n0.313831 0.686170 0.555847 Ge\n0.206148 0.293852 0.250000 Ge\n0.293852 0.206148 0.750000 Ge\n0.793852 0.706148 0.750000 Ge\n0.706149 0.793852 0.250000 Ge\n0.186170 0.813830 0.055847 Ge\n0.813830 0.186170 0.944152 Ge\n0.686170 0.313830 0.444153 Ge\n",
"nsites": 18,
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"elements": [
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"Al",
"Ge"
],
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"density": 6.486521702982134,
"density_atomic": 0.050999058498139044,
"volume": 352.9476921746863,
"volume_molar": 11.808337128850619,
"formula_full": "Tb4 Al6 Ge8",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 64
},
{
"id": "jvasp-18559",
"created_at": "2022-09-04T14:37:02.534667Z",
"updated_at": "2022-09-04T14:37:02.534689Z",
"structure_string": "K5 Sb4\n1.0\n5.297420 0.000000 1.367313\n2.373210 6.044631 1.751034\n-0.017663 -0.022457 11.014061\nK Sb\n5 4\ndirect\n0.901063 0.806475 0.391398 K\n0.098937 0.193524 0.608601 K\n0.247168 0.339780 0.165883 K\n0.752833 0.660219 0.834117 K\n0.000000 0.000000 0.000000 K\n0.546203 0.733882 0.173712 Sb\n0.453798 0.266118 0.826287 Sb\n0.609040 0.391218 0.390704 Sb\n0.390961 0.608781 0.609296 Sb\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "K-Sb",
"density": 3.211025178133723,
"density_atomic": 0.02549848769174332,
"volume": 352.9621093142044,
"volume_molar": 23.617638947073843,
"formula_full": "K5 Sb4",
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"formula_anonymous": "A4B5",
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"spacegroup": 12
},
{
"id": "jvasp-10883",
"created_at": "2022-09-04T14:37:10.258477Z",
"updated_at": "2022-09-04T14:37:10.258497Z",
"structure_string": "K2 Tb2 Ge2 S8\n1.0\n0.000000 6.507711 0.019635\n6.669362 0.000000 0.000000\n0.000000 -2.614400 -8.140995\nTb K Ge S\n2 2 2 8\ndirect\n0.229570 0.363853 0.552256 Tb\n0.770429 0.863853 0.447743 Tb\n0.738220 0.877127 0.937123 K\n0.261779 0.377127 0.062876 K\n0.220696 0.897332 0.321114 Ge\n0.779304 0.397332 0.678885 Ge\n0.031919 0.637642 0.723356 S\n0.423353 0.900697 0.157176 S\n0.565992 0.464290 0.424193 S\n0.434007 0.964290 0.575806 S\n0.576647 0.400697 0.842823 S\n0.011693 0.624789 0.292680 S\n0.968080 0.137642 0.276643 S\n0.988307 0.124789 0.707319 S\n",
"nsites": 14,
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"elements": [
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"S"
],
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"density_atomic": 0.03966057518681861,
"volume": 352.9953848136063,
"volume_molar": 15.184199249842166,
"formula_full": "K2 Tb2 Ge2 S8",
"formula_reduced": "KTbGeS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 4
},
{
"id": "jvasp-28891",
"created_at": "2022-09-04T14:36:35.509558Z",
"updated_at": "2022-09-04T14:36:35.509569Z",
"structure_string": "Te2 Mo1 W3 Se6\n1.0\n3.385845 -0.000006 0.000000\n-1.692928 2.932248 -0.000005\n0.000001 -0.000124 35.555608\nTe Mo W Se\n2 1 3 6\ndirect\n0.333351 0.666708 0.712914 Te\n0.333335 0.666675 0.606476 Te\n0.333326 0.666657 0.465150 Mo\n0.333300 0.666603 0.096817 W\n0.666662 0.333319 0.281204 W\n0.666680 0.333363 0.659746 W\n0.333320 0.666647 0.327934 Se\n0.666650 0.333300 0.050141 Se\n0.666648 0.333298 0.418648 Se\n0.666665 0.333331 0.143551 Se\n0.666679 0.333359 0.511687 Se\n0.333369 0.666739 0.234482 Se\n",
"nsites": 12,
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"elements": [
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"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 6.474774316734749,
"density_atomic": 0.033994277041674154,
"volume": 353.00059434383616,
"volume_molar": 17.71516056251868,
"formula_full": "Te2 Mo1 W3 Se6",
"formula_reduced": "Te2Mo(WSe2)3",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 4.026953469444445,
"spacegroup": 156
},
{
"id": "jvasp-40661",
"created_at": "2022-09-04T14:38:01.022850Z",
"updated_at": "2022-09-04T14:38:01.022877Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.068959 0.000000 0.000000\n0.000000 6.808511 0.000000\n0.000000 0.000000 10.228955\nLi Mn P O\n4 4 4 16\ndirect\n0.753626 0.504170 0.155313 Li\n0.253626 0.004170 0.344688 Li\n0.753626 0.995830 0.655313 Li\n0.253626 0.495830 0.844688 Li\n0.756196 0.004424 0.155944 Mn\n0.256196 0.504424 0.344056 Mn\n0.756196 0.495576 0.655944 Mn\n0.256196 0.995576 0.844056 Mn\n0.749806 0.742792 0.905964 P\n0.249805 0.242792 0.594036 P\n0.749806 0.757208 0.405964 P\n0.249805 0.257208 0.094036 P\n0.878114 0.559037 0.843346 O\n0.860225 0.932681 0.840392 O\n0.360225 0.432681 0.659609 O\n0.378114 0.059037 0.656654 O\n0.947549 0.237482 0.620144 O\n0.808635 0.752821 0.554590 O\n0.308635 0.247179 0.445410 O\n0.947549 0.262518 0.120144 O\n0.878114 0.940963 0.343346 O\n0.860225 0.567319 0.340392 O\n0.360225 0.067319 0.159609 O\n0.378114 0.440963 0.156654 O\n0.447549 0.737482 0.879857 O\n0.808635 0.747179 0.054590 O\n0.447549 0.762518 0.379857 O\n0.308635 0.252821 0.945410 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9511585930731417,
"density_atomic": 0.07931509365543579,
"volume": 353.0223405098513,
"volume_molar": 7.592679378482052,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-87878",
"created_at": "2022-09-04T14:36:02.119308Z",
"updated_at": "2022-09-04T14:36:02.119326Z",
"structure_string": "Ag8 Se4 O12\n1.0\n4.869070 -0.036609 0.000000\n-0.202460 7.319633 0.000000\n0.000000 0.000000 9.909127\nAg Se O\n8 4 12\ndirect\n0.763865 0.888073 0.753100 Ag\n0.236135 0.111927 0.246900 Ag\n0.763865 0.388073 0.746900 Ag\n0.752419 0.408435 0.440363 Ag\n0.752419 0.908434 0.059637 Ag\n0.247581 0.591565 0.559638 Ag\n0.247581 0.091565 0.940363 Ag\n0.236135 0.611926 0.253100 Ag\n0.272950 0.630867 0.894299 Se\n0.727050 0.369132 0.105701 Se\n0.727050 0.869132 0.394299 Se\n0.272950 0.130868 0.605701 Se\n0.212585 0.766916 0.753839 O\n0.367690 0.874352 0.381759 O\n0.632310 0.625647 0.881759 O\n0.632310 0.125647 0.618242 O\n0.752088 0.206942 0.978121 O\n0.752088 0.706942 0.521879 O\n0.247912 0.793057 0.021879 O\n0.212585 0.266916 0.746161 O\n0.787415 0.233084 0.246161 O\n0.787415 0.733083 0.253839 O\n0.367690 0.374353 0.118241 O\n0.247912 0.293058 0.478121 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ag",
"Se",
"O"
],
"chemical_system": "Ag-O-Se",
"density": 6.446677701604312,
"density_atomic": 0.067972125443758,
"volume": 353.0859134287078,
"volume_molar": 8.859721129336886,
"formula_full": "Ag8 Se4 O12",
"formula_reduced": "Ag2SeO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.4018780644444444,
"spacegroup": 14
}
]
}