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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-structure_string&page=518",
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"results": [
{
"id": "jvasp-119433",
"created_at": "2022-09-04T14:38:49.641336Z",
"updated_at": "2022-09-04T14:38:49.641362Z",
"structure_string": "Tl4 Cl12\n1.0\n5.739173 -0.000000 0.000000\n0.000000 7.019576 0.000000\n-0.000000 -0.000000 10.693298\nTl Cl\n4 12\ndirect\n-0.135415 0.750000 0.188262 Tl\n0.635415 0.750000 0.688262 Tl\n0.135415 0.250000 0.811739 Tl\n0.364585 0.250000 0.311738 Tl\n0.004048 0.750000 -0.026782 Cl\n0.495952 0.750000 0.473218 Cl\n-0.004048 0.250000 0.026782 Cl\n0.504048 0.250000 0.526782 Cl\n-0.012409 0.010311 0.344057 Cl\n0.512409 0.489689 0.844057 Cl\n0.012409 0.510311 0.655943 Cl\n0.487590 -0.010311 0.155943 Cl\n0.012409 -0.010311 0.655943 Cl\n0.487590 0.510311 0.155943 Cl\n-0.012409 0.489689 0.344057 Cl\n0.512409 0.010311 0.844057 Cl\n",
"nsites": 16,
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"volume": 430.79620270977216,
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"formula_full": "Tl4 Cl12",
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{
"id": "jvasp-21484",
"created_at": "2022-09-04T14:38:34.252327Z",
"updated_at": "2022-09-04T14:38:34.252363Z",
"structure_string": "Tl4 Cd4 Sb4\n1.0\n4.968744 0.000000 0.000000\n0.000000 8.383501 0.000000\n0.000000 0.000000 8.551049\nTl Cd Sb\n4 4 4\ndirect\n0.749999 0.997076 0.178509 Tl\n0.250000 0.002924 0.821491 Tl\n0.749999 0.497076 0.321491 Tl\n0.250000 0.502924 0.678509 Tl\n0.250000 0.660123 0.089480 Cd\n0.749999 0.839877 0.589480 Cd\n0.250000 0.160123 0.410520 Cd\n0.749999 0.339877 0.910520 Cd\n0.749999 0.703685 0.905855 Sb\n0.250000 0.796315 0.405855 Sb\n0.749999 0.203685 0.594146 Sb\n0.250000 0.296315 0.094146 Sb\n",
"nsites": 12,
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"elements": [
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"Sb"
],
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"density": 8.177885493282714,
"density_atomic": 0.03368913102213093,
"volume": 356.1979675912984,
"volume_molar": 17.875619160505977,
"formula_full": "Tl4 Cd4 Sb4",
"formula_reduced": "TlCdSb",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-89134",
"created_at": "2022-09-04T14:35:50.400905Z",
"updated_at": "2022-09-04T14:35:50.400931Z",
"structure_string": "Tl4 Cd4 I12\n1.0\n4.436568 0.000000 0.000000\n-0.000000 10.134274 0.000000\n0.000000 0.000000 16.361685\nTl Cd I\n4 4 12\ndirect\n0.750000 0.559515 0.175758 Tl\n0.750000 0.059515 0.324242 Tl\n0.250000 0.940484 0.675758 Tl\n0.250000 0.440484 0.824242 Tl\n0.250000 0.667405 0.443434 Cd\n0.750000 0.832595 0.943435 Cd\n0.250000 0.167405 0.056566 Cd\n0.750000 0.332595 0.556566 Cd\n0.250000 0.023716 0.892133 I\n0.750000 0.476284 0.392133 I\n0.250000 0.523716 0.607867 I\n0.750000 0.838483 0.510191 I\n0.750000 0.338483 0.989809 I\n0.250000 0.661516 0.010191 I\n0.750000 0.708311 0.783626 I\n0.250000 0.291688 0.216374 I\n0.750000 0.208312 0.716374 I\n0.250000 0.791688 0.283626 I\n0.750000 0.976283 0.107867 I\n0.250000 0.161516 0.489809 I\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Cd",
"I"
],
"chemical_system": "Cd-I-Tl",
"density": 6.297820663660184,
"density_atomic": 0.027187056133691184,
"volume": 735.6441941213075,
"volume_molar": 22.150764431376388,
"formula_full": "Tl4 Cd4 I12",
"formula_reduced": "TlCdI3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-58842",
"created_at": "2022-09-04T14:38:13.553542Z",
"updated_at": "2022-09-04T14:38:13.553559Z",
"structure_string": "Tl4 Cd4 Cl12\n1.0\n4.000012 0.000000 0.000000\n-0.000000 8.917183 0.000000\n0.000000 0.000000 14.852913\nTl Cd Cl\n4 4 12\ndirect\n0.250000 0.929397 0.323815 Tl\n0.750000 0.070602 0.676184 Tl\n0.250000 0.429398 0.176184 Tl\n0.750000 0.570602 0.823815 Tl\n0.250000 0.668536 0.557113 Cd\n0.750000 0.331464 0.442886 Cd\n0.250000 0.168536 0.942886 Cd\n0.750000 0.831464 0.057114 Cd\n0.250000 0.291007 0.787254 Cl\n0.750000 0.708993 0.212746 Cl\n0.750000 0.834759 0.494907 Cl\n0.250000 0.165240 0.505093 Cl\n0.750000 0.334760 0.005093 Cl\n0.750000 0.474976 0.602887 Cl\n0.750000 0.974976 0.897112 Cl\n0.250000 0.025024 0.102887 Cl\n0.750000 0.208993 0.287254 Cl\n0.250000 0.525024 0.397113 Cl\n0.250000 0.665240 0.994907 Cl\n0.250000 0.791006 0.712746 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Cd",
"Cl"
],
"chemical_system": "Cd-Cl-Tl",
"density": 5.305254349430621,
"density_atomic": 0.03775108036604501,
"volume": 529.7861625700356,
"volume_molar": 15.952234218484985,
"formula_full": "Tl4 Cd4 Cl12",
"formula_reduced": "TlCdCl3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-58843",
"created_at": "2022-09-04T14:38:36.674302Z",
"updated_at": "2022-09-04T14:38:36.674328Z",
"structure_string": "Tl4 Cd4 Br12\n1.0\n4.168031 -0.000000 0.000000\n0.000000 9.393703 0.000000\n0.000000 0.000000 15.454657\nTl Cd Br\n4 4 12\ndirect\n0.250000 0.933253 0.324207 Tl\n0.750000 0.066746 0.675793 Tl\n0.250000 0.433254 0.175793 Tl\n0.750000 0.566746 0.824208 Tl\n0.250000 0.667323 0.557386 Cd\n0.750000 0.332677 0.442614 Cd\n0.250000 0.167323 0.942614 Cd\n0.750000 0.832677 0.057386 Cd\n0.250000 0.291278 0.784990 Br\n0.750000 0.708722 0.215011 Br\n0.750000 0.836741 0.493370 Br\n0.250000 0.163259 0.506630 Br\n0.750000 0.336741 0.006630 Br\n0.750000 0.474174 0.605476 Br\n0.750000 0.974174 0.894524 Br\n0.250000 0.025825 0.105476 Br\n0.750000 0.208722 0.284990 Br\n0.250000 0.525825 0.394524 Br\n0.250000 0.663258 0.993370 Br\n0.250000 0.791277 0.715011 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tl",
"Cd",
"Br"
],
"chemical_system": "Br-Cd-Tl",
"density": 6.1087455796827514,
"density_atomic": 0.033052389308611936,
"volume": 605.0999766842549,
"volume_molar": 18.219986167326507,
"formula_full": "Tl4 Cd4 Br12",
"formula_reduced": "TlCdBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-91452",
"created_at": "2022-09-04T14:36:18.053627Z",
"updated_at": "2022-09-04T14:36:18.053656Z",
"structure_string": "Tl4 C4 O8\n1.0\n5.863330 0.000000 0.000000\n0.000000 6.588934 -1.044703\n0.000000 0.007130 6.623484\nTl C O\n4 4 8\ndirect\n0.440508 0.184329 0.825109 Tl\n0.059492 0.184329 0.325109 Tl\n0.940508 0.815670 0.674890 Tl\n0.559492 0.815670 0.174891 Tl\n0.594296 0.428909 0.444667 C\n0.094296 0.571090 0.055333 C\n0.405704 0.571090 0.555333 C\n0.905704 0.428909 0.944667 C\n0.757841 0.512534 0.363071 O\n0.926048 0.239701 0.944030 O\n0.242159 0.487465 0.636928 O\n0.257841 0.487465 0.136929 O\n0.426048 0.760298 0.555969 O\n0.073952 0.760298 0.055971 O\n0.742159 0.512534 0.863071 O\n0.573952 0.239701 0.444030 O\n",
"nsites": 16,
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"elements": [
"Tl",
"C",
"O"
],
"chemical_system": "C-O-Tl",
"density": 6.446559366122935,
"density_atomic": 0.06251725160134235,
"volume": 255.92935694019621,
"volume_molar": 9.632766325688403,
"formula_full": "Tl4 C4 O8",
"formula_reduced": "TlCO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.2684474000000003,
"spacegroup": 14
},
{
"id": "jvasp-34687",
"created_at": "2022-09-04T14:38:11.849906Z",
"updated_at": "2022-09-04T14:38:11.849926Z",
"structure_string": "Tl4 C2 S6\n1.0\n6.016027 -0.000000 2.321011\n2.677563 5.571936 2.017029\n0.037893 -0.034018 8.859013\nTl C S\n4 2 6\ndirect\n0.522304 0.687211 0.631301 Tl\n0.477695 0.312789 0.368699 Tl\n0.159184 0.187211 0.131301 Tl\n0.840815 0.812790 0.868698 Tl\n0.947985 0.750000 0.250000 C\n0.052015 0.250000 0.750000 C\n0.197321 0.689392 0.081843 S\n0.680669 0.750000 0.250000 S\n0.802678 0.310608 0.918157 S\n0.968555 0.810608 0.418157 S\n0.031444 0.189392 0.581843 S\n0.319331 0.250000 0.750000 S\n",
"nsites": 12,
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"elements": [
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"S"
],
"chemical_system": "C-S-Tl",
"density": 5.787186863683473,
"density_atomic": 0.040448496652027974,
"volume": 296.6735724008263,
"volume_molar": 14.888416773081891,
"formula_full": "Tl4 C2 S6",
"formula_reduced": "Tl2CS3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.9057892,
"spacegroup": 15
},
{
"id": "jvasp-96786",
"created_at": "2022-09-04T14:36:04.553584Z",
"updated_at": "2022-09-04T14:36:04.553614Z",
"structure_string": "Tl4 C2 O6\n1.0\n5.052022 -0.000265 2.045756\n1.805597 5.883153 2.801575\n0.034196 -0.032400 7.178271\nTl C O\n4 2 6\ndirect\n0.917791 0.861219 0.303266 Tl\n0.082210 0.138780 0.696734 Tl\n0.364142 0.510145 0.761581 Tl\n0.635859 0.489854 0.238419 Tl\n0.340070 0.126663 0.193335 C\n0.659932 0.873336 0.806665 C\n0.337274 0.959174 0.366365 O\n0.662727 0.040824 0.633635 O\n0.548768 0.212030 0.104100 O\n0.864796 0.787927 0.895840 O\n0.451233 0.787968 0.895900 O\n0.135206 0.212072 0.104160 O\n",
"nsites": 12,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-O-Tl",
"density": 7.29944393942959,
"density_atomic": 0.05626353624047967,
"volume": 213.2820082390487,
"volume_molar": 10.703452293258593,
"formula_full": "Tl4 C2 O6",
"formula_reduced": "Tl2CO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.0146409499999995,
"spacegroup": 12
},
{
"id": "jvasp-99500",
"created_at": "2022-09-04T14:36:33.881318Z",
"updated_at": "2022-09-04T14:36:33.881336Z",
"structure_string": "Tl4 Br3 Cl1\n1.0\n3.948587 -0.000000 0.000000\n0.000000 3.948587 0.000000\n-0.000000 -0.000000 15.793595\nTl Br Cl\n4 3 1\ndirect\n0.000000 0.000000 0.881820 Tl\n0.000000 0.000000 0.118180 Tl\n0.000000 0.000000 0.372858 Tl\n0.000000 0.000000 0.627142 Tl\n0.500000 0.500000 0.245603 Br\n0.500000 0.500000 0.500000 Br\n0.500000 0.500000 0.754397 Br\n0.500000 0.500000 -0.000000 Cl\n",
"nsites": 8,
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"elements": [
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],
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"formula_full": "Tl4 Br3 Cl1",
"formula_reduced": "Tl4Br3Cl",
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"spacegroup": 123
},
{
"id": "jvasp-25779",
"created_at": "2022-09-04T14:38:16.711602Z",
"updated_at": "2022-09-04T14:38:16.711621Z",
"structure_string": "Tl4 Bi4 P8 S28\n1.0\n0.000000 9.152283 -0.006683\n12.367546 0.000000 0.000000\n0.000000 -0.068960 -9.571258\nTl Bi P S\n4 4 8 28\ndirect\n0.878321 0.310657 0.881858 Tl\n0.621679 0.810657 0.118142 Tl\n0.121679 0.689344 0.118142 Tl\n0.378321 0.189343 0.881858 Tl\n0.116335 0.361264 0.342720 Bi\n0.883664 0.638736 0.657280 Bi\n0.616335 0.138736 0.342720 Bi\n0.383664 0.861264 0.657280 Bi\n0.021389 0.897516 0.780534 P\n0.201701 0.462013 0.681268 P\n0.478611 0.397516 0.219466 P\n0.298299 0.962013 0.318732 P\n0.701701 0.037988 0.681268 P\n0.978611 0.102484 0.219466 P\n0.521389 0.602484 0.780534 P\n0.798299 0.537988 0.318732 P\n0.072900 0.827493 0.593759 S\n0.612430 0.293603 0.115650 S\n0.076135 0.946234 0.248503 S\n0.351207 0.804168 0.349491 S\n0.112430 0.206397 0.115650 S\n0.423865 0.446234 0.751497 S\n0.422924 0.027818 0.162816 S\n0.186938 0.555936 0.506163 S\n0.707015 0.554011 0.881122 S\n0.292985 0.445989 0.118878 S\n0.387570 0.706397 0.884350 S\n0.427100 0.327493 0.406241 S\n0.148793 0.304168 0.650509 S\n0.887570 0.793603 0.884350 S\n0.851207 0.695832 0.349491 S\n0.923865 0.053766 0.751497 S\n0.813061 0.444064 0.493837 S\n0.576135 0.553766 0.248503 S\n0.922924 0.472183 0.162816 S\n0.207015 0.945989 0.881122 S\n0.686938 0.944064 0.506163 S\n0.577075 0.972183 0.837184 S\n0.792985 0.054011 0.118878 S\n0.077076 0.527818 0.837184 S\n0.648793 0.195832 0.650509 S\n0.572900 0.672507 0.593759 S\n0.313062 0.055936 0.493837 S\n0.927100 0.172507 0.406240 S\n",
"nsites": 44,
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"density_atomic": 0.04061331070316869,
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"formula_full": "Tl4 Bi4 P8 S28",
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"formula_anonymous": "ABC2D7",
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"spacegroup": 14
},
{
"id": "jvasp-58916",
"created_at": "2022-09-04T14:36:53.602033Z",
"updated_at": "2022-09-04T14:36:53.602053Z",
"structure_string": "Tl4 B4 S12\n1.0\n0.000000 5.793703 -0.030166\n11.824039 0.000000 0.000000\n0.000000 -2.785536 -6.299421\nTl B S\n4 4 12\ndirect\n0.279779 0.918309 0.745753 Tl\n0.220220 0.418309 0.254247 Tl\n0.720220 0.081691 0.254248 Tl\n0.779779 0.581691 0.745753 Tl\n0.363029 0.770844 0.301995 B\n0.136970 0.270844 0.698006 B\n0.636970 0.229156 0.698006 B\n0.863029 0.729156 0.301995 B\n0.791222 0.304499 0.530809 S\n0.708777 0.804499 0.469192 S\n0.174310 0.906123 0.192235 S\n0.325689 0.406123 0.807765 S\n0.825689 0.093877 0.807765 S\n0.667314 0.317996 0.946393 S\n0.332685 0.682004 0.053607 S\n0.167314 0.182004 0.946393 S\n0.291222 0.195501 0.530809 S\n0.832685 0.817996 0.053607 S\n0.674310 0.593877 0.192236 S\n0.208777 0.695501 0.469192 S\n",
"nsites": 20,
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"density": 4.78179896310201,
"density_atomic": 0.046239010864814335,
"volume": 432.5352040611889,
"volume_molar": 13.023939412559015,
"formula_full": "Tl4 B4 S12",
"formula_reduced": "TlBS3",
"formula_anonymous": "ABC3",
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"spacegroup": 14
},
{
"id": "jvasp-13064",
"created_at": "2022-09-04T14:36:48.364392Z",
"updated_at": "2022-09-04T14:36:48.364422Z",
"structure_string": "Tl4 Au8 S6\n1.0\n4.819376 0.000000 0.000000\n0.000000 7.609536 0.000000\n0.000000 0.000000 12.077758\nTl Au S\n4 8 6\ndirect\n0.729527 0.777683 0.500000 Tl\n0.729527 0.222317 0.500000 Tl\n0.270473 0.722317 0.000000 Tl\n0.270473 0.277683 0.000000 Tl\n0.441742 0.500000 0.659770 Au\n0.000000 0.250000 0.250000 Au\n0.558259 0.000000 0.840231 Au\n0.441742 0.500000 0.340231 Au\n0.000000 0.750000 0.250000 Au\n0.000000 0.750000 0.750000 Au\n0.000000 0.250000 0.750000 Au\n0.558259 0.000000 0.159769 Au\n0.831508 0.000000 0.000000 S\n0.168492 0.500000 0.500000 S\n0.751468 0.500000 0.189836 S\n0.751468 0.500000 0.810165 S\n0.248533 0.000000 0.689836 S\n0.248533 0.000000 0.310164 S\n",
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"formula_full": "Tl4 Au8 S6",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 59
}
]
}