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{
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"results": [
{
"id": "jvasp-29609",
"created_at": "2022-09-04T14:38:03.178355Z",
"updated_at": "2022-09-04T14:38:03.178374Z",
"structure_string": "Hg6 As2 Se8 I2\n1.0\n7.865318 -0.000000 0.000000\n-3.932659 6.811565 0.000000\n0.000000 -0.000000 9.991272\nHg As Se I\n6 2 8 2\ndirect\n0.496737 0.993475 0.242917 Hg\n0.503264 0.006526 0.742917 Hg\n0.006526 0.503264 0.242917 Hg\n0.993474 0.496737 0.742917 Hg\n0.496737 0.503264 0.242917 Hg\n0.503264 0.496737 0.742917 Hg\n0.000000 0.000000 0.231451 As\n0.000000 0.000000 0.731451 As\n0.698866 0.849434 0.866563 Se\n0.666667 0.333333 0.603023 Se\n0.150567 0.849434 0.866563 Se\n0.333333 0.666667 0.103023 Se\n0.301134 0.150567 0.366563 Se\n0.849434 0.150567 0.366563 Se\n0.849434 0.698866 0.366563 Se\n0.150567 0.301134 0.866563 Se\n0.333333 0.666667 0.521705 I\n0.666667 0.333333 0.021705 I\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Hg",
"As",
"Se",
"I"
],
"chemical_system": "As-Hg-I-Se",
"density": 6.945354473130187,
"density_atomic": 0.03362703155684967,
"volume": 535.2836443374224,
"volume_molar": 17.908630292920748,
"formula_full": "Hg6 As2 Se8 I2",
"formula_reduced": "Hg3AsSe4I",
"formula_anonymous": "ABC3D4",
"energy_above_hull": 0.3195939212962961,
"spacegroup": 186
},
{
"id": "jvasp-39292",
"created_at": "2022-09-04T14:37:56.257599Z",
"updated_at": "2022-09-04T14:37:56.257614Z",
"structure_string": "Hg6 Au2\n1.0\n2.995358 -5.188114 0.000000\n2.995358 5.188114 -0.000000\n-0.000000 -0.000000 5.924907\nHg Au\n6 2\ndirect\n0.664658 0.832329 0.750000 Hg\n0.167671 0.335342 0.750000 Hg\n0.167672 0.832329 0.750000 Hg\n0.335342 0.167671 0.250000 Hg\n0.832329 0.664658 0.250000 Hg\n0.832329 0.167672 0.250000 Hg\n0.333333 0.666667 0.250000 Au\n0.666667 0.333333 0.750000 Au\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hg",
"Au"
],
"chemical_system": "Au-Hg",
"density": 14.40498736518,
"density_atomic": 0.043443039898734895,
"volume": 184.1491759933901,
"volume_molar": 13.862153233377601,
"formula_full": "Hg6 Au2",
"formula_reduced": "Hg3Au",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-21244",
"created_at": "2022-09-04T14:36:52.621367Z",
"updated_at": "2022-09-04T14:36:52.621388Z",
"structure_string": "Hg6 B4 O12\n1.0\n6.750811 -0.071494 0.782628\n0.688915 6.715947 0.782628\n-0.080051 -0.071494 6.795553\nHg B O\n6 4 12\ndirect\n0.608435 0.891565 0.250000 Hg\n0.891564 0.250001 0.608435 Hg\n0.391565 0.108436 0.750000 Hg\n0.750000 0.391565 0.108436 Hg\n0.108435 0.750001 0.391565 Hg\n0.250000 0.608436 0.891564 Hg\n0.114191 0.114191 0.114191 B\n0.385809 0.385810 0.385809 B\n0.614190 0.614192 0.614191 B\n0.885808 0.885811 0.885809 B\n0.788812 0.536952 0.515871 O\n0.515871 0.788814 0.536951 O\n0.536950 0.515872 0.788813 O\n0.711186 0.984130 0.963049 O\n0.036951 0.288813 0.015871 O\n0.015871 0.036951 0.288813 O\n0.484129 0.211188 0.463049 O\n0.463049 0.484129 0.211187 O\n0.211187 0.463050 0.484129 O\n0.963049 0.711189 0.984129 O\n0.984128 0.963051 0.711187 O\n0.288813 0.015871 0.036951 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Hg",
"B",
"O"
],
"chemical_system": "B-Hg-O",
"density": 7.726947226614041,
"density_atomic": 0.07115216237268535,
"volume": 309.1965060002954,
"volume_molar": 8.463749461972562,
"formula_full": "Hg6 B4 O12",
"formula_reduced": "Hg3(BO3)2",
"formula_anonymous": "A2B3C6",
"energy_above_hull": 1.900681815151515,
"spacegroup": 167
},
{
"id": "jvasp-99423",
"created_at": "2022-09-04T14:36:03.784632Z",
"updated_at": "2022-09-04T14:36:03.784663Z",
"structure_string": "Hg6 Bi2\n1.0\n6.553155 0.000000 0.000000\n-3.276578 5.675199 0.000000\n0.000000 0.000000 5.820841\nHg Bi\n6 2\ndirect\n0.166368 0.332735 0.250000 Hg\n0.667265 0.833633 0.250000 Hg\n0.166367 0.833633 0.250000 Hg\n0.833633 0.667265 0.750000 Hg\n0.332735 0.166368 0.750000 Hg\n0.833633 0.166368 0.750000 Hg\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hg",
"Bi"
],
"chemical_system": "Bi-Hg",
"density": 12.43795534869731,
"density_atomic": 0.03695495822257257,
"volume": 216.479746826327,
"volume_molar": 16.295893838466306,
"formula_full": "Hg6 Bi2",
"formula_reduced": "Hg3Bi",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-12474",
"created_at": "2022-09-04T14:38:33.289106Z",
"updated_at": "2022-09-04T14:38:33.289122Z",
"structure_string": "Hg6 Cl4 O4\n1.0\n0.000000 6.376379 -0.002578\n7.039711 0.000000 0.000000\n0.000000 -2.752960 -6.337338\nHg Cl O\n6 4 4\ndirect\n0.417201 0.865823 0.757809 Hg\n0.582799 0.365823 0.742192 Hg\n0.582799 0.134177 0.242192 Hg\n0.417201 0.634177 0.257809 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.788076 0.627250 0.049993 Cl\n0.211925 0.127250 0.450007 Cl\n0.788076 0.872750 0.549993 Cl\n0.211925 0.372750 0.950007 Cl\n0.329455 0.605015 0.561922 O\n0.670545 0.105015 0.938079 O\n0.670545 0.394985 0.438079 O\n0.329455 0.894985 0.061922 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Hg",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-O",
"density": 8.225375647643054,
"density_atomic": 0.04920575984804688,
"volume": 284.51953680287903,
"volume_molar": 12.238690711406697,
"formula_full": "Hg6 Cl4 O4",
"formula_reduced": "Hg3(ClO)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.229200014285714,
"spacegroup": 14
},
{
"id": "jvasp-105178",
"created_at": "2022-09-04T14:37:01.362101Z",
"updated_at": "2022-09-04T14:37:01.362120Z",
"structure_string": "Hg6 Pb2\n1.0\n6.611053 0.000000 0.000000\n-3.305527 5.725340 0.000000\n-0.000000 -0.000000 5.753415\nHg Pb\n6 2\ndirect\n0.165173 0.330347 0.250000 Hg\n0.669652 0.834827 0.250000 Hg\n0.165173 0.834827 0.250000 Hg\n0.834826 0.669653 0.750001 Hg\n0.330347 0.165173 0.750001 Hg\n0.834827 0.165173 0.750001 Hg\n0.333333 0.666667 0.750001 Pb\n0.666666 0.333333 0.250000 Pb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hg",
"Pb"
],
"chemical_system": "Hg-Pb",
"density": 12.337122783998588,
"density_atomic": 0.03673604212977868,
"volume": 217.76978509928003,
"volume_molar": 16.393003739285188,
"formula_full": "Hg6 Pb2",
"formula_reduced": "Hg3Pb",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-110802",
"created_at": "2022-09-04T14:38:37.184544Z",
"updated_at": "2022-09-04T14:38:37.184569Z",
"structure_string": "Hg6 Pd2\n1.0\n5.980484 -0.000000 0.000000\n-2.990242 5.179251 0.000000\n0.000000 0.000000 5.371174\nHg Pd\n6 2\ndirect\n0.830946 0.169054 0.749999 Hg\n0.338107 0.169054 0.749999 Hg\n0.830946 0.661893 0.749999 Hg\n0.169054 0.830946 0.250000 Hg\n0.661893 0.830946 0.250000 Hg\n0.169054 0.338107 0.250000 Hg\n0.666666 0.333333 0.250000 Pd\n0.333333 0.666667 0.749999 Pd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hg",
"Pd"
],
"chemical_system": "Hg-Pd",
"density": 14.136971097659732,
"density_atomic": 0.048085869554542936,
"volume": 166.36904092845288,
"volume_molar": 12.523722282216804,
"formula_full": "Hg6 Pd2",
"formula_reduced": "Hg3Pd",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-12525",
"created_at": "2022-09-04T14:36:47.808237Z",
"updated_at": "2022-09-04T14:36:47.808254Z",
"structure_string": "Hg6 S4 Cl4\n1.0\n7.392435 0.000000 -2.613621\n-3.696218 6.402037 -2.613621\n0.000000 0.000000 7.840862\nHg S Cl\n6 4 4\ndirect\n0.750000 0.945212 0.195212 Hg\n0.304789 0.250000 0.554788 Hg\n0.554789 0.304789 0.250000 Hg\n0.195212 0.750000 0.945212 Hg\n0.945212 0.195212 0.750000 Hg\n0.250000 0.554789 0.304789 Hg\n-0.000000 0.964441 0.500000 S\n0.500000 -0.000000 0.964440 S\n0.964441 0.500000 0.000000 S\n0.535560 0.535560 0.535560 S\n-0.000000 0.478691 0.500000 Cl\n0.500000 -0.000000 0.478691 Cl\n0.021309 0.021309 0.021309 Cl\n0.478691 0.500000 0.000000 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Hg",
"S",
"Cl"
],
"chemical_system": "Cl-Hg-S",
"density": 6.594209523888969,
"density_atomic": 0.037727543718781766,
"volume": 371.08167190408506,
"volume_molar": 15.96218615473241,
"formula_full": "Hg6 S4 Cl4",
"formula_reduced": "Hg3(SCl)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
},
{
"id": "jvasp-10141",
"created_at": "2022-09-04T14:37:10.371516Z",
"updated_at": "2022-09-04T14:37:10.371529Z",
"structure_string": "Hg6 S4 F4\n1.0\n6.725481 0.000000 -2.377816\n-3.362740 5.824438 -2.377816\n-0.000000 -0.000000 7.133450\nHg S F\n6 4 4\ndirect\n0.750000 0.921507 0.171506 Hg\n0.328494 0.250000 0.578493 Hg\n0.578494 0.328494 0.250000 Hg\n0.171507 0.750000 0.921506 Hg\n0.921506 0.171507 0.749999 Hg\n0.250000 0.578494 0.328493 Hg\n0.919924 0.500000 -0.000001 S\n0.500000 0.000000 0.919924 S\n0.580076 0.580076 0.580075 S\n0.000000 0.919925 0.500000 S\n0.431963 0.500000 -0.000000 F\n0.500000 0.000000 0.431962 F\n0.000000 0.431963 0.500000 F\n0.068037 0.068037 0.068037 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Hg",
"S",
"F"
],
"chemical_system": "F-Hg-S",
"density": 8.365869576190093,
"density_atomic": 0.05010153563543727,
"volume": 279.43255276386526,
"volume_molar": 12.019872611929454,
"formula_full": "Hg6 S4 F4",
"formula_reduced": "Hg3(SF)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
},
{
"id": "jvasp-38735",
"created_at": "2022-09-04T14:38:02.509343Z",
"updated_at": "2022-09-04T14:38:02.509362Z",
"structure_string": "Hg6 Sb2\n1.0\n3.220829 -5.578639 0.000000\n3.220829 5.578639 -0.000000\n-0.000000 -0.000000 5.846656\nHg Sb\n6 2\ndirect\n0.167196 0.334391 0.250000 Hg\n0.665609 0.832805 0.250000 Hg\n0.167196 0.832805 0.250000 Hg\n0.832805 0.665609 0.750001 Hg\n0.334391 0.167196 0.750001 Hg\n0.832805 0.167196 0.750001 Hg\n0.333333 0.666667 0.750001 Sb\n0.666667 0.333333 0.250000 Sb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hg",
"Sb"
],
"chemical_system": "Hg-Sb",
"density": 11.436737998919542,
"density_atomic": 0.03807645631199009,
"volume": 210.1035856501394,
"volume_molar": 15.815917087073196,
"formula_full": "Hg6 Sb2",
"formula_reduced": "Hg3Sb",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0055525,
"spacegroup": 194
},
{
"id": "jvasp-24628",
"created_at": "2022-09-04T14:37:18.173195Z",
"updated_at": "2022-09-04T14:37:18.173205Z",
"structure_string": "Hg6 Se4 Cl4\n1.0\n7.499708 -0.000000 -2.651548\n-3.749854 6.494937 -2.651548\n0.000000 0.000000 7.954642\nHg Se Cl\n6 4 4\ndirect\n0.750001 0.940205 0.190205 Hg\n0.309795 0.250000 0.559795 Hg\n0.559795 0.309795 0.250000 Hg\n0.190206 0.750000 0.940205 Hg\n0.940205 0.190205 0.750000 Hg\n0.250000 0.559795 0.309795 Hg\n0.947195 0.500000 -0.000000 Se\n0.500000 -0.000000 0.947194 Se\n0.552806 0.552806 0.552806 Se\n0.000001 0.947195 0.500000 Se\n0.468501 0.500000 -0.000000 Cl\n0.500000 -0.000000 0.468500 Cl\n0.000000 0.468500 0.500000 Cl\n0.031500 0.031500 0.031500 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Hg",
"Se",
"Cl"
],
"chemical_system": "Cl-Hg-Se",
"density": 7.119163909767298,
"density_atomic": 0.03613167535247284,
"volume": 387.4716537062499,
"volume_molar": 16.667205993778666,
"formula_full": "Hg6 Se4 Cl4",
"formula_reduced": "Hg3(SeCl)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
},
{
"id": "jvasp-116618",
"created_at": "2022-09-04T14:38:42.692324Z",
"updated_at": "2022-09-04T14:38:42.692353Z",
"structure_string": "Hg6 Se4 F4\n1.0\n6.919968 -0.000000 -2.446578\n-3.459984 5.992868 -2.446578\n-0.000000 -0.000000 7.339735\nHg Se F\n6 4 4\ndirect\n0.167928 0.917927 0.250000 Hg\n0.332074 0.582073 0.750000 Hg\n0.917927 0.250000 0.167927 Hg\n0.582074 0.750000 0.332073 Hg\n0.250000 0.167927 0.917926 Hg\n0.750000 0.332073 0.582073 Hg\n0.909654 0.909653 0.909652 Se\n0.590347 0.500000 -0.000000 Se\n0.000000 0.590347 0.500000 Se\n0.500000 0.000000 0.590346 Se\n0.452016 0.452016 0.452016 F\n0.047984 0.500000 0.000000 F\n0.000000 0.047984 0.500000 F\n0.500000 0.000000 0.047984 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Hg",
"Se",
"F"
],
"chemical_system": "F-Hg-Se",
"density": 8.703467739976132,
"density_atomic": 0.04599481300115663,
"volume": 304.38214847504526,
"volume_molar": 13.093086735342442,
"formula_full": "Hg6 Se4 F4",
"formula_reduced": "Hg3(SeF)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
}
]
}