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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_reduced&page=1544",
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"results": [
{
"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-39245",
"created_at": "2022-09-04T14:37:47.401189Z",
"updated_at": "2022-09-04T14:37:47.401216Z",
"structure_string": "Hg3 C1\n1.0\n4.294985 0.000000 0.000000\n0.000000 4.294985 0.000000\n-0.000000 -0.000000 4.294985\nHg C\n3 1\ndirect\n0.000000 0.500001 0.500001 Hg\n0.500001 0.000000 0.500001 Hg\n0.500001 0.500001 0.000000 Hg\n0.000000 0.000000 0.000000 C\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"C"
],
"chemical_system": "C-Hg",
"density": 12.864039690189024,
"density_atomic": 0.05048647361073213,
"volume": 79.2291422617741,
"volume_molar": 11.92822617486171,
"formula_full": "Hg3 C1",
"formula_reduced": "Hg3C",
"formula_anonymous": "AB3",
"energy_above_hull": 0.6604534499999999,
"spacegroup": 221
},
{
"id": "jvasp-39250",
"created_at": "2022-09-04T14:37:56.013059Z",
"updated_at": "2022-09-04T14:37:56.013086Z",
"structure_string": "Hg3 C1\n1.0\n-2.164298 2.164298 4.220648\n2.164298 -2.164298 4.220648\n2.164298 2.164298 -4.220648\nHg C\n3 1\ndirect\n0.750001 0.250000 0.500001 Hg\n0.250000 0.750001 0.500001 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 C\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"C"
],
"chemical_system": "C-Hg",
"density": 12.888105554858747,
"density_atomic": 0.05058092299605967,
"volume": 79.08119826741014,
"volume_molar": 11.9059526858953,
"formula_full": "Hg3 C1",
"formula_reduced": "Hg3C",
"formula_anonymous": "AB3",
"energy_above_hull": 0.6589434499999999,
"spacegroup": 139
},
{
"id": "jvasp-110800",
"created_at": "2022-09-04T14:38:37.096497Z",
"updated_at": "2022-09-04T14:38:37.096516Z",
"structure_string": "Hg3 Cl1\n1.0\n4.572475 -0.000000 2.639920\n1.524158 4.310971 2.639920\n-0.000000 -0.000000 5.279839\nHg Cl\n3 1\ndirect\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750001 Hg\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"Cl"
],
"chemical_system": "Cl-Hg",
"density": 10.167013956082425,
"density_atomic": 0.038433759719013055,
"volume": 104.07516800968116,
"volume_molar": 15.668882784373729,
"formula_full": "Hg3 Cl1",
"formula_reduced": "Hg3Cl",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-88650",
"created_at": "2022-09-04T14:35:47.240450Z",
"updated_at": "2022-09-04T14:35:47.240481Z",
"structure_string": "Hg12 Cl16 O4\n1.0\n9.316908 -0.000000 -0.000000\n0.000000 9.316908 -0.000000\n0.000000 -0.000000 9.316908\nHg Cl O\n12 16 4\ndirect\n0.229864 0.176338 0.515717 Hg\n0.176338 0.515717 0.229864 Hg\n0.323662 0.484283 0.729864 Hg\n0.015717 0.270136 0.823662 Hg\n0.823662 0.015717 0.270136 Hg\n0.984283 0.770136 0.676338 Hg\n0.484283 0.729864 0.323662 Hg\n0.676338 0.984283 0.770136 Hg\n0.729864 0.323662 0.484283 Hg\n0.770136 0.676338 0.984283 Hg\n0.270136 0.823662 0.015717 Hg\n0.515717 0.229864 0.176338 Hg\n0.479028 0.666968 0.804032 Cl\n0.020972 0.333032 0.304032 Cl\n0.333032 0.304032 0.020972 Cl\n0.304032 0.020972 0.333032 Cl\n0.927755 0.072245 0.572245 Cl\n0.427755 0.427755 0.427755 Cl\n0.572245 0.927755 0.072245 Cl\n0.833032 0.195968 0.979029 Cl\n0.979029 0.833032 0.195968 Cl\n0.166968 0.695969 0.520972 Cl\n0.666968 0.804032 0.479028 Cl\n0.520972 0.166968 0.695969 Cl\n0.804032 0.479028 0.666968 Cl\n0.695969 0.520972 0.166968 Cl\n0.195968 0.979029 0.833032 Cl\n0.072245 0.572245 0.927755 Cl\n0.674257 0.174257 0.325743 O\n0.325743 0.674257 0.174257 O\n0.174257 0.325743 0.674257 O\n0.825744 0.825744 0.825744 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Hg",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-O",
"density": 6.238324893351833,
"density_atomic": 0.039567130661555906,
"volume": 808.7520996586125,
"volume_molar": 15.220059325280351,
"formula_full": "Hg12 Cl16 O4",
"formula_reduced": "Hg3Cl4O",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.0,
"spacegroup": 198
},
{
"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-37682",
"created_at": "2022-09-04T14:38:05.082502Z",
"updated_at": "2022-09-04T14:38:05.082527Z",
"structure_string": "Hg3 F1\n1.0\n-2.300291 2.300291 3.942644\n2.300291 -2.300291 3.942644\n2.300291 2.300291 -3.942644\nHg F\n3 1\ndirect\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.499999 0.499999 0.000000 Hg\n0.000000 0.000000 0.000000 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"F"
],
"chemical_system": "F-Hg",
"density": 12.352804972154663,
"density_atomic": 0.04793435359491633,
"volume": 83.44745886850176,
"volume_molar": 12.563308584260696,
"formula_full": "Hg3 F1",
"formula_reduced": "Hg3F",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-39330",
"created_at": "2022-09-04T14:38:00.255993Z",
"updated_at": "2022-09-04T14:38:00.256018Z",
"structure_string": "Hg3 F1\n1.0\n0.000000 3.476484 3.476484\n3.476484 0.000000 3.476484\n3.476484 3.476484 -0.000000\nHg F\n3 1\ndirect\n0.000000 0.000000 0.000000 Hg\n0.499999 0.499999 0.499999 Hg\n0.250000 0.250000 0.250000 Hg\n0.749999 0.749999 0.749999 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"F"
],
"chemical_system": "F-Hg",
"density": 12.266707238959217,
"density_atomic": 0.04760025626268982,
"volume": 84.03316103857391,
"volume_molar": 12.651488107050996,
"formula_full": "Hg3 F1",
"formula_reduced": "Hg3F",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0005074999999999,
"spacegroup": 225
},
{
"id": "jvasp-39329",
"created_at": "2022-09-04T14:37:59.892881Z",
"updated_at": "2022-09-04T14:37:59.892901Z",
"structure_string": "Hg3 F1\n1.0\n4.372429 0.000000 0.000000\n0.000000 4.372429 0.000000\n-0.000000 -0.000000 4.372429\nHg F\n3 1\ndirect\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"F"
],
"chemical_system": "F-Hg",
"density": 12.331343701329702,
"density_atomic": 0.04785107436022924,
"volume": 83.59268947416872,
"volume_molar": 12.585173563010361,
"formula_full": "Hg3 F1",
"formula_reduced": "Hg3F",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0034375,
"spacegroup": 221
},
{
"id": "jvasp-37649",
"created_at": "2022-09-04T14:38:00.627661Z",
"updated_at": "2022-09-04T14:38:00.627670Z",
"structure_string": "Hg3 Ir1\n1.0\n-2.067994 2.067994 4.612254\n2.067994 -2.067994 4.612254\n2.067994 2.067994 -4.612254\nHg Ir\n3 1\ndirect\n0.749999 0.250000 0.499998 Hg\n0.250000 0.749999 0.499998 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"Ir"
],
"chemical_system": "Hg-Ir",
"density": 16.710549567027847,
"density_atomic": 0.050697697420423994,
"volume": 78.89904677186712,
"volume_molar": 11.878529137250183,
"formula_full": "Hg3 Ir1",
"formula_reduced": "Hg3Ir",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0556412249999998,
"spacegroup": 139
},
{
"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-38162",
"created_at": "2022-09-04T14:38:15.317241Z",
"updated_at": "2022-09-04T14:38:15.317256Z",
"structure_string": "Hg3 Pd1\n1.0\n4.347217 0.000000 0.000000\n0.000000 4.347217 0.000000\n0.000000 -0.000000 4.347217\nHg Pd\n3 1\ndirect\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"Pd"
],
"chemical_system": "Hg-Pd",
"density": 14.314129081203577,
"density_atomic": 0.048688459432416085,
"volume": 82.15499209935685,
"volume_molar": 12.368723163975371,
"formula_full": "Hg3 Pd1",
"formula_reduced": "Hg3Pd",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0073274999999999,
"spacegroup": 221
}
]
}