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"results": [
{
"id": "jvasp-58353",
"created_at": "2022-09-04T14:37:45.522202Z",
"updated_at": "2022-09-04T14:37:45.522227Z",
"structure_string": "Ba2 Ti2 S6\n1.0\n3.385535 -5.863918 0.000000\n3.385535 5.863918 -0.000000\n0.000000 -0.000000 5.799496\nBa Ti S\n2 2 6\ndirect\n0.333332 0.666666 0.750000 Ba\n0.666666 0.333332 0.250000 Ba\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.833278 0.166721 0.750000 S\n0.666557 0.833278 0.250000 S\n0.166721 0.333441 0.250000 S\n0.833278 0.666557 0.750000 S\n0.166721 0.833278 0.250000 S\n0.333441 0.166721 0.750000 S\n",
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{
"id": "jvasp-22377",
"created_at": "2022-09-04T14:38:31.536829Z",
"updated_at": "2022-09-04T14:38:31.536841Z",
"structure_string": "Ho4 As4 Pd4\n1.0\n4.108813 0.000000 0.000000\n-0.000000 7.043709 0.000000\n0.000000 0.000000 7.956357\nHo As Pd\n4 4 4\ndirect\n0.250000 0.033707 0.192587 Ho\n0.749999 0.966293 0.807413 Ho\n0.250000 0.533707 0.307413 Ho\n0.749999 0.466293 0.692587 Ho\n0.250000 0.744247 0.620536 As\n0.749999 0.255753 0.379464 As\n0.250000 0.244247 0.879464 As\n0.749999 0.755753 0.120536 As\n0.749999 0.357441 0.062888 Pd\n0.250000 0.642559 0.937113 Pd\n0.749999 0.857441 0.437113 Pd\n0.250000 0.142559 0.562888 Pd\n",
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"spacegroup": 62
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{
"id": "jvasp-116508",
"created_at": "2022-09-04T14:38:41.930724Z",
"updated_at": "2022-09-04T14:38:41.930752Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n8.728320 -0.041345 3.856318\n8.277984 2.767717 3.856318\n0.191094 0.030635 9.485237\nLi Mn Co O\n8 2 4 14\ndirect\n0.342571 0.342573 0.076773 Li\n0.083425 0.083427 0.202242 Li\n0.786438 0.786443 0.353066 Li\n0.498133 0.498138 0.500170 Li\n0.215787 0.215790 0.649301 Li\n0.924708 0.924717 0.783910 Li\n0.650485 0.650492 0.933434 Li\n0.713852 0.713857 0.134852 Li\n0.999405 0.999411 0.000546 Mn\n0.145942 0.145944 0.422298 Mn\n0.569957 0.569963 0.715542 Co\n0.284698 0.284702 0.861712 Co\n0.429148 0.429151 0.285159 Co\n0.857830 0.857838 0.570891 Co\n0.818752 0.818760 0.951881 O\n0.469399 0.469405 0.897222 O\n0.184069 0.184070 0.023954 O\n0.900266 0.900272 0.178868 O\n0.608810 0.608814 0.337244 O\n0.330694 0.330698 0.465754 O\n0.041413 0.041416 0.613425 O\n0.758727 0.758734 0.749567 O\n0.243077 0.243080 0.269865 O\n0.956996 0.957003 0.387627 O\n0.670198 0.670204 0.539134 O\n0.386330 0.386335 0.673571 O\n0.098708 0.098712 0.819384 O\n0.530111 0.530114 0.102618 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.508109002255238,
"density_atomic": 0.12160013692974367,
"volume": 230.2628986032921,
"volume_molar": 4.952412811409401,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 8
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{
"id": "jvasp-62045",
"created_at": "2022-09-04T14:35:58.689832Z",
"updated_at": "2022-09-04T14:35:58.689855Z",
"structure_string": "Au4 Br4\n1.0\n-3.556681 3.556681 4.550173\n3.556681 -3.556681 4.550173\n3.556681 3.556681 -4.550173\nAu Br\n4 4\ndirect\n0.000000 0.000000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.000000 0.000000 0.500000 Au\n0.500000 -0.000000 0.000000 Au\n0.183779 0.433779 0.250000 Br\n0.433779 0.183779 0.750000 Br\n0.816220 0.566221 0.750000 Br\n0.566221 0.816220 0.250000 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Br"
],
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"density": 7.98744998602285,
"density_atomic": 0.03474659536377989,
"volume": 230.23838497682738,
"volume_molar": 17.33159953356905,
"formula_full": "Au4 Br4",
"formula_reduced": "AuBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.0793208374999999,
"spacegroup": 141
},
{
"id": "jvasp-21916",
"created_at": "2022-09-04T14:38:19.601238Z",
"updated_at": "2022-09-04T14:38:19.601262Z",
"structure_string": "Er4 Ge4 Pt4\n1.0\n4.352132 0.000000 0.000000\n0.000000 6.951800 0.000000\n0.000000 0.000000 7.609557\nEr Ge Pt\n4 4 4\ndirect\n0.750000 0.497313 0.796507 Er\n0.250000 0.002687 0.296507 Er\n0.750000 0.997313 0.703494 Er\n0.250000 0.502687 0.203494 Er\n0.250000 0.690032 0.589540 Ge\n0.250000 0.190032 0.910460 Ge\n0.750000 0.309968 0.410460 Ge\n0.750000 0.809968 0.089540 Ge\n0.250000 0.791814 0.916098 Pt\n0.250000 0.291814 0.583902 Pt\n0.750000 0.708186 0.416098 Pt\n0.750000 0.208186 0.083902 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Ge",
"Pt"
],
"chemical_system": "Er-Ge-Pt",
"density": 12.549391563744145,
"density_atomic": 0.05212217659679153,
"volume": 230.22829788613777,
"volume_molar": 11.553893473379434,
"formula_full": "Er4 Ge4 Pt4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
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{
"id": "jvasp-103776",
"created_at": "2022-09-04T14:37:03.026366Z",
"updated_at": "2022-09-04T14:37:03.026398Z",
"structure_string": "H8 C13 S1 O1\n1.0\n3.808251 0.026658 -0.586954\n-1.679290 5.725220 0.010152\n-0.103773 0.022269 10.552572\nH C S O\n8 13 1 1\ndirect\n0.361582 0.854225 0.854318 H\n0.242400 0.851935 0.401155 H\n0.443133 0.204724 0.579769 H\n0.570127 0.052042 0.230422 H\n0.678981 0.225112 0.812958 H\n0.890029 0.112822 0.454859 H\n0.131095 0.838226 0.619730 H\n0.929786 0.789606 0.175790 H\n0.917075 0.641353 0.237358 C\n0.258556 0.705739 0.660212 C\n0.093096 0.675820 0.364687 C\n0.383084 0.714869 0.792423 C\n0.522988 0.371006 0.055508 C\n0.721318 0.415819 0.188045 C\n0.717234 0.226913 0.268738 C\n0.089222 0.487668 0.445773 C\n0.517089 0.535577 0.846138 C\n0.416017 0.344810 0.639612 C\n0.900413 0.262171 0.394044 C\n0.546180 0.353242 0.770459 C\n0.262760 0.517205 0.582086 C\n0.188722 0.134446 0.007187 S\n0.645310 0.551926 0.979358 O\n",
"nsites": 23,
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"elements": [
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"C",
"S",
"O"
],
"chemical_system": "C-H-O-S",
"density": 1.5310255148743663,
"density_atomic": 0.09990302624541329,
"volume": 230.22325613540627,
"volume_molar": 6.027986324665001,
"formula_full": "H8 C13 S1 O1",
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"formula_anonymous": "ABC8D13",
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"spacegroup": 1
},
{
"id": "jvasp-23544",
"created_at": "2022-09-04T14:37:35.774125Z",
"updated_at": "2022-09-04T14:37:35.774150Z",
"structure_string": "Na3 Ge4 Pt4\n1.0\n6.304864 0.000000 -2.229106\n-3.152432 5.460172 -2.229106\n-0.000000 -0.000000 6.687318\nNa Ge Pt\n3 4 4\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 -0.000000 0.500000 Na\n0.500000 0.500000 -0.000001 Na\n0.000000 0.363855 -0.000000 Ge\n0.363855 -0.000000 -0.000000 Ge\n0.000000 0.000000 0.363855 Ge\n0.636145 0.636145 0.636144 Ge\n0.000000 0.000000 0.718220 Pt\n0.718219 -0.000000 -0.000001 Pt\n0.281780 0.281780 0.281780 Pt\n0.000000 0.718219 -0.000000 Pt\n",
"nsites": 11,
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"elements": [
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"Ge",
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],
"chemical_system": "Ge-Na-Pt",
"density": 8.22183224405435,
"density_atomic": 0.047781377177547095,
"volume": 230.2152145829945,
"volume_molar": 12.603531157385433,
"formula_full": "Na3 Ge4 Pt4",
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"formula_anonymous": "A3B4C4",
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"spacegroup": 217
},
{
"id": "jvasp-64082",
"created_at": "2022-09-04T14:36:13.667558Z",
"updated_at": "2022-09-04T14:36:13.667592Z",
"structure_string": "Ba4 Mn1 Co1\n1.0\n0.000000 4.864458 4.864458\n4.864458 0.000000 4.864458\n4.864458 4.864458 0.000000\nBa Mn Co\n4 1 1\ndirect\n0.124962 0.625013 0.625013 Ba\n0.625013 0.625013 0.625013 Ba\n0.625013 0.124962 0.625013 Ba\n0.625013 0.625013 0.124962 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Co\n",
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],
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"volume": 230.2148687569527,
"volume_molar": 23.106439078321593,
"formula_full": "Ba4 Mn1 Co1",
"formula_reduced": "Ba4MnCo",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.4666603368965516,
"spacegroup": 216
},
{
"id": "jvasp-91924",
"created_at": "2022-09-04T14:35:49.049529Z",
"updated_at": "2022-09-04T14:35:49.049562Z",
"structure_string": "Tm2 Ag2 Te4\n1.0\n0.000000 0.000000 4.635851\n7.046762 0.000000 -0.000000\n0.000000 7.046762 0.000000\nTm Ag Te\n2 2 4\ndirect\n0.809587 0.000000 0.500000 Tm\n0.190413 0.500000 0.000000 Tm\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.294616 0.202095 0.702095 Te\n0.705383 0.297905 0.202095 Te\n0.294616 0.797905 0.297905 Te\n0.705383 0.702095 0.797905 Te\n",
"nsites": 8,
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],
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"volume": 230.2017794466616,
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"formula_full": "Tm2 Ag2 Te4",
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"formula_anonymous": "ABC2",
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"spacegroup": 113
},
{
"id": "jvasp-22774",
"created_at": "2022-09-04T14:37:38.935677Z",
"updated_at": "2022-09-04T14:37:38.935713Z",
"structure_string": "Al12 Tc2\n1.0\n5.061767 0.011353 -0.000000\n-0.721270 5.010128 0.000000\n-0.000000 0.000000 9.074344\nAl Tc\n12 2\ndirect\n0.324000 0.676001 0.000000 Al\n0.676001 0.323999 0.500000 Al\n0.676001 0.323999 0.000000 Al\n0.324000 0.676001 0.500000 Al\n0.131085 0.131085 0.601439 Al\n0.868915 0.868914 0.101439 Al\n0.131085 0.131085 0.898561 Al\n0.868915 0.868914 0.398561 Al\n0.392521 0.031082 0.250000 Al\n0.607479 0.968917 0.750000 Al\n0.031083 0.392521 0.250000 Al\n0.968918 0.607479 0.750000 Al\n0.546287 0.546286 0.250000 Tc\n0.453714 0.453713 0.750000 Tc\n",
"nsites": 14,
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"formula_full": "Al12 Tc2",
"formula_reduced": "Al6Tc",
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"spacegroup": 63
},
{
"id": "jvasp-122012",
"created_at": "2022-09-04T14:38:53.603510Z",
"updated_at": "2022-09-04T14:38:53.603537Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.817996 0.071958 0.358569\n1.093191 7.385841 1.222430\n0.023921 -0.020669 11.102129\nLi Mn Co O\n8 2 4 14\ndirect\n0.776959 0.366577 0.079895 Li\n0.942999 0.779316 0.333701 Li\n0.068258 0.219114 0.644556 Li\n0.209015 0.634044 0.947834 Li\n0.357558 0.070259 0.214376 Li\n0.503516 0.498801 0.493556 Li\n0.640907 0.929352 0.789414 Li\n0.577011 0.702663 0.142983 Li\n0.000663 0.993420 0.005629 Mn\n0.286598 0.857431 0.569390 Mn\n0.713268 0.143858 0.429615 Co\n0.856889 0.572691 0.713546 Co\n0.141110 0.433443 0.284094 Co\n0.428131 0.287481 0.856404 Co\n0.884264 0.689363 0.542527 O\n0.403903 0.169075 0.022978 O\n0.545277 0.589560 0.319195 O\n0.686840 0.024617 0.601293 O\n0.833024 0.454650 0.878987 O\n0.962520 0.909590 0.165609 O\n0.117757 0.307218 0.456813 O\n0.259949 0.741976 0.737737 O\n0.179304 0.523519 0.117820 O\n0.311827 0.973672 0.403212 O\n0.452310 0.406973 0.688845 O\n0.598012 0.839445 0.965315 O\n0.736830 0.261097 0.265491 O\n0.025312 0.120795 0.829187 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.509338249570783,
"density_atomic": 0.12163329421183601,
"volume": 230.2001288498799,
"volume_molar": 4.951062781800406,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 8
},
{
"id": "jvasp-11667",
"created_at": "2022-09-04T14:38:13.729366Z",
"updated_at": "2022-09-04T14:38:13.729385Z",
"structure_string": "Sr4 Mn4 O10\n1.0\n3.816492 0.000000 0.000000\n0.000000 5.538927 0.000000\n0.000000 -0.000000 10.889500\nSr Mn O\n4 4 10\ndirect\n0.000000 0.215138 0.866815 Sr\n0.000000 0.784862 0.133185 Sr\n0.000000 0.715139 0.633185 Sr\n0.000000 0.284862 0.366815 Sr\n0.500000 0.239592 0.623746 Mn\n0.500000 0.760408 0.376254 Mn\n0.500000 0.739592 0.876254 Mn\n0.500000 0.260408 0.123746 Mn\n0.000000 0.798071 0.398778 O\n0.000000 0.201930 0.601222 O\n0.500000 0.528987 0.233351 O\n0.500000 0.471014 0.766649 O\n0.500000 0.500000 0.500000 O\n0.500000 0.971014 0.733351 O\n0.500000 0.000000 0.000000 O\n0.000000 0.298071 0.101222 O\n0.500000 0.028987 0.266649 O\n0.000000 0.701930 0.898778 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 5.2675487016874385,
"density_atomic": 0.07819420491719833,
"volume": 230.19608702538275,
"volume_molar": 7.701517991489248,
"formula_full": "Sr4 Mn4 O10",
"formula_reduced": "Sr2Mn2O5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 2.2748849558620687,
"spacegroup": 55
}
]
}