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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=181",
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"results": [
{
"id": "jvasp-40528",
"created_at": "2022-09-04T14:37:53.320092Z",
"updated_at": "2022-09-04T14:37:53.320124Z",
"structure_string": "Li1 Ca2 Ga1\n1.0\n0.000000 3.708005 3.708005\n3.708005 -0.000000 3.708005\n3.708005 3.708005 0.000000\nLi Ca Ga\n1 2 1\ndirect\n0.750001 0.750001 0.750001 Li\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.250001 0.250001 0.250001 Ga\n",
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{
"id": "jvasp-118729",
"created_at": "2022-09-04T14:38:28.491823Z",
"updated_at": "2022-09-04T14:38:28.491847Z",
"structure_string": "Mg3 Se1\n1.0\n3.574600 -0.654348 -0.471170\n-1.264844 -5.039177 -1.156263\n1.276608 -6.667753 -6.793557\nMg Se\n3 1\ndirect\n0.762237 0.056109 0.078467 Mg\n0.070544 0.307788 0.254530 Mg\n0.128884 0.058835 0.681569 Mg\n0.591358 0.349137 0.735026 Se\n",
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"volume": 94.39742155507344,
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"formula_full": "Mg3 Se1",
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"spacegroup": 5
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{
"id": "jvasp-109126",
"created_at": "2022-09-04T14:38:12.813495Z",
"updated_at": "2022-09-04T14:38:12.813522Z",
"structure_string": "Zn1 Cd1 Se2\n1.0\n4.035668 0.008968 6.128523\n1.843280 3.590127 6.128523\n0.014648 0.008968 7.337928\nZn Cd Se\n1 1 2\ndirect\n0.499463 0.499464 0.499462 Zn\n0.001880 0.001880 0.001880 Cd\n0.130213 0.130213 0.130212 Se\n0.618444 0.618446 0.618443 Se\n",
"nsites": 4,
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"elements": [
"Zn",
"Cd",
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],
"chemical_system": "Cd-Se-Zn",
"density": 5.2718199147826255,
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"volume": 105.75273723918012,
"volume_molar": 15.921446735240911,
"formula_full": "Zn1 Cd1 Se2",
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"formula_anonymous": "ABC2",
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"spacegroup": 160
},
{
"id": "jvasp-109283",
"created_at": "2022-09-04T14:38:28.207992Z",
"updated_at": "2022-09-04T14:38:28.208011Z",
"structure_string": "K1 Rb3\n1.0\n6.636727 -0.000000 3.831716\n2.212242 6.257166 3.831716\n-0.000000 -0.000000 7.663432\nK Rb\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n",
"nsites": 4,
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"elements": [
"K",
"Rb"
],
"chemical_system": "K-Rb",
"density": 1.541892666355571,
"density_atomic": 0.012569125222377854,
"volume": 318.2401264392266,
"volume_molar": 47.912170922430505,
"formula_full": "K1 Rb3",
"formula_reduced": "KRb3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-109854",
"created_at": "2022-09-04T14:38:17.815546Z",
"updated_at": "2022-09-04T14:38:17.815570Z",
"structure_string": "K2 Y1 Ag1 F6\n1.0\n5.557927 -0.000000 3.208871\n1.852642 5.240064 3.208871\n-0.000000 -0.000000 6.417741\nK Y Ag F\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ag\n0.737261 0.262739 0.262739 F\n0.262739 0.262739 0.737261 F\n0.262739 0.737260 0.737261 F\n0.262739 0.737260 0.262739 F\n0.737261 0.262739 0.737260 F\n0.737261 0.737260 0.262739 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Y",
"Ag",
"F"
],
"chemical_system": "Ag-F-K-Y",
"density": 3.4556012055333247,
"density_atomic": 0.05350179883076819,
"volume": 186.90960338793562,
"volume_molar": 11.255959409979212,
"formula_full": "K2 Y1 Ag1 F6",
"formula_reduced": "K2YAgF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-109415",
"created_at": "2022-09-04T14:38:17.854222Z",
"updated_at": "2022-09-04T14:38:17.854259Z",
"structure_string": "Ba1 Zn1 In3\n1.0\n4.508621 -0.047889 -5.226933\n-0.658884 4.460474 -5.226933\n0.041780 0.047889 6.902662\nBa Zn In\n1 1 3\ndirect\n0.002993 0.002993 0.000000 Ba\n0.618988 0.618987 0.000000 Zn\n0.742199 0.242199 0.500000 In\n0.242200 0.742199 0.500000 In\n0.393620 0.393620 0.000000 In\n",
"nsites": 5,
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"elements": [
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"Zn",
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],
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"density": 6.449821947688571,
"density_atomic": 0.03549200063902922,
"volume": 140.87681477447308,
"volume_molar": 16.96760016784649,
"formula_full": "Ba1 Zn1 In3",
"formula_reduced": "BaZnIn3",
"formula_anonymous": "ABC3",
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"spacegroup": 107
},
{
"id": "jvasp-57274",
"created_at": "2022-09-04T14:38:03.460705Z",
"updated_at": "2022-09-04T14:38:03.460734Z",
"structure_string": "Ti2 F6\n1.0\n4.505727 -0.166103 3.177817\n1.557819 4.231120 3.177817\n-0.247767 -0.166103 5.508060\nTi F\n2 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500001 0.500000 Ti\n0.157085 0.342915 0.750000 F\n0.250000 0.842915 0.657086 F\n0.842915 0.657087 0.250000 F\n0.657085 0.250001 0.842914 F\n0.750000 0.157087 0.342914 F\n0.342914 0.750000 0.157086 F\n",
"nsites": 8,
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"elements": [
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"F"
],
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"density": 3.1247519243067354,
"density_atomic": 0.07178065770896752,
"volume": 111.45063663857408,
"volume_molar": 8.38964277036383,
"formula_full": "Ti2 F6",
"formula_reduced": "TiF3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 167
},
{
"id": "jvasp-109570",
"created_at": "2022-09-04T14:38:17.752338Z",
"updated_at": "2022-09-04T14:38:17.752370Z",
"structure_string": "Na3 Hg1\n1.0\n4.298883 -0.360720 -3.652774\n-1.152069 4.157313 -3.652774\n0.298984 0.360720 5.633273\nNa Hg\n3 1\ndirect\n0.749999 0.250000 0.500000 Na\n0.249999 0.749999 0.500000 Na\n0.499999 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
"Na",
"Hg"
],
"chemical_system": "Hg-Na",
"density": 4.052553896083857,
"density_atomic": 0.036214739092034126,
"volume": 110.45226612939616,
"volume_molar": 16.628977347305103,
"formula_full": "Na3 Hg1",
"formula_reduced": "Na3Hg",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-109245",
"created_at": "2022-09-04T14:38:17.798272Z",
"updated_at": "2022-09-04T14:38:17.798299Z",
"structure_string": "Rb2 Hg1 Bi1 Cl6\n1.0\n6.753070 -0.000000 3.898887\n2.251023 6.366855 3.898887\n-0.000000 -0.000000 7.797773\nRb Hg Bi Cl\n2 1 1 6\ndirect\n0.749999 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Bi\n0.754469 0.245531 0.245531 Cl\n0.245531 0.245531 0.754469 Cl\n0.245530 0.754470 0.754469 Cl\n0.245530 0.754470 0.245531 Cl\n0.754469 0.245531 0.754469 Cl\n0.754468 0.754470 0.245532 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Hg",
"Bi",
"Cl"
],
"chemical_system": "Bi-Cl-Hg-Rb",
"density": 3.928693462954242,
"density_atomic": 0.0298265622888092,
"volume": 335.271624774269,
"volume_molar": 20.190529172245512,
"formula_full": "Rb2 Hg1 Bi1 Cl6",
"formula_reduced": "Rb2HgBiCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-37896",
"created_at": "2022-09-04T14:38:03.454181Z",
"updated_at": "2022-09-04T14:38:03.454201Z",
"structure_string": "Ca1 Ag1 Hg2\n1.0\n-0.000000 3.576988 3.576988\n3.576988 0.000000 3.576988\n3.576988 3.576988 0.000000\nCa Ag Hg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Ca\n0.249999 0.249999 0.249999 Ag\n0.000000 0.000000 0.000000 Hg\n0.500001 0.500001 0.500001 Hg\n",
"nsites": 4,
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"elements": [
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"Ag",
"Hg"
],
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"density": 9.961822921356292,
"density_atomic": 0.04369960849024052,
"volume": 91.53400083420253,
"volume_molar": 13.780765933738126,
"formula_full": "Ca1 Ag1 Hg2",
"formula_reduced": "CaAgHg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-36985",
"created_at": "2022-09-04T14:38:07.669665Z",
"updated_at": "2022-09-04T14:38:07.669687Z",
"structure_string": "Mg1 Tl1 F3\n1.0\n4.102860 0.000728 0.003213\n-0.000772 4.102782 0.006385\n-0.003367 -0.006665 4.102990\nMg Tl F\n1 1 3\ndirect\n0.500000 0.511998 0.502001 Mg\n-0.000002 0.012031 0.001969 Tl\n0.000001 0.511991 0.502007 F\n0.500001 0.011993 0.502012 F\n0.499999 0.511989 0.002011 F\n",
"nsites": 5,
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],
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"density": 6.8685850538039395,
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"volume": 69.06642702363736,
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"formula_full": "Mg1 Tl1 F3",
"formula_reduced": "MgTlF3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-55652",
"created_at": "2022-09-04T14:38:12.588560Z",
"updated_at": "2022-09-04T14:38:12.588586Z",
"structure_string": "K8 Cd2 Cl12\n1.0\n8.534477 0.008841 0.040875\n0.040722 8.534384 0.040875\n0.008875 0.008841 8.534569\nK Cd Cl\n8 2 12\ndirect\n0.629458 0.870541 0.250001 K\n0.249999 0.629458 0.870542 K\n0.870541 0.250000 0.629459 K\n0.370541 0.129458 0.750000 K\n0.750000 0.370541 0.129459 K\n0.129458 0.750000 0.370542 K\n0.750000 0.749999 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Cd\n0.000000 0.000000 0.000000 Cd\n0.942227 0.070708 0.298792 Cl\n0.570708 0.442227 0.798792 Cl\n0.201208 0.429291 0.557773 Cl\n0.557773 0.201208 0.429292 Cl\n0.429291 0.557772 0.201209 Cl\n0.929291 0.701208 0.057774 Cl\n0.057772 0.929291 0.701209 Cl\n0.701208 0.057773 0.929292 Cl\n0.798791 0.570708 0.442228 Cl\n0.442227 0.798791 0.570709 Cl\n0.298791 0.942227 0.070709 Cl\n0.070708 0.298791 0.942227 Cl\n",
"nsites": 22,
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"elements": [
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],
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"volume": 621.6189338862843,
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"formula_full": "K8 Cd2 Cl12",
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"formula_anonymous": "AB4C6",
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"spacegroup": 167
}
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}