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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_full&page=1550",
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"results": [
{
"id": "jvasp-9589",
"created_at": "2022-09-04T14:38:11.241498Z",
"updated_at": "2022-09-04T14:38:11.241524Z",
"structure_string": "Hg2 C4 O8\n1.0\n0.000000 5.110022 -0.066384\n5.277735 0.000000 0.000000\n0.000000 -2.088297 -6.110578\nHg C O\n2 4 8\ndirect\n0.500000 0.242713 0.250000 Hg\n0.499999 0.742714 0.750000 Hg\n0.948749 0.871328 0.282077 C\n0.051250 0.371328 0.717923 C\n0.948747 0.114103 0.782082 C\n0.051252 0.614103 0.217917 C\n0.892163 0.513510 0.583654 O\n0.107836 0.013509 0.416346 O\n0.107834 0.971922 0.916349 O\n0.892165 0.471921 0.083651 O\n0.690703 0.073952 0.680825 O\n0.309296 0.573952 0.319174 O\n0.309298 0.411476 0.819175 O\n0.690701 0.911476 0.180824 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"C",
"O"
],
"chemical_system": "C-Hg-O",
"density": 5.7904519837585156,
"density_atomic": 0.08457685604255571,
"volume": 165.52991746294938,
"volume_molar": 7.1203175925218805,
"formula_full": "Hg2 C4 O8",
"formula_reduced": "Hg(CO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.1358898,
"spacegroup": 14
},
{
"id": "jvasp-86900",
"created_at": "2022-09-04T14:35:53.960443Z",
"updated_at": "2022-09-04T14:35:53.960475Z",
"structure_string": "Hg2 C4 Se4 N4\n1.0\n4.249572 -0.000047 0.000034\n-0.000094 6.165831 -0.230376\n0.000083 0.001405 11.541648\nHg C Se N\n2 4 4 4\ndirect\n0.499999 -0.000001 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.214779 0.449010 0.628474 C\n0.785221 0.550988 0.371526 C\n0.644708 0.837264 0.843009 C\n0.855287 0.837292 0.343005 C\n0.355292 0.162735 0.156991 Se\n0.144713 0.162707 0.656995 Se\n0.285218 0.449029 0.128473 Se\n0.714782 0.550970 0.871527 Se\n0.750152 0.364796 0.883174 N\n0.249848 0.635202 0.116825 N\n0.749848 0.364814 0.383180 N\n0.250152 0.635185 0.616819 N\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Hg",
"C",
"Se",
"N"
],
"chemical_system": "C-Hg-N-Se",
"density": 4.50851002681331,
"density_atomic": 0.046293650305902614,
"volume": 302.41728417374225,
"volume_molar": 13.008567525365685,
"formula_full": "Hg2 C4 Se4 N4",
"formula_reduced": "HgC2(SeN)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 3.8878196904761895,
"spacegroup": 1
},
{
"id": "jvasp-86297",
"created_at": "2022-09-04T14:35:59.077028Z",
"updated_at": "2022-09-04T14:35:59.077059Z",
"structure_string": "Hg2 C4 Se4 N4\n1.0\n4.249415 0.000036 -0.000045\n0.000036 6.165178 -0.229561\n-0.000142 -0.002242 11.542277\nHg C Se N\n2 4 4 4\ndirect\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.214667 0.449073 0.628488 C\n0.785333 0.550928 0.371512 C\n0.644723 0.837252 0.842996 C\n0.855291 0.837260 0.342992 C\n0.355277 0.162749 0.157004 Se\n0.144710 0.162741 0.657008 Se\n0.285329 0.449090 0.128488 Se\n0.714671 0.550912 0.871512 Se\n0.749942 0.364706 0.883148 N\n0.250058 0.635295 0.116852 N\n0.750060 0.364724 0.383150 N\n0.249940 0.635278 0.616850 N\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Hg",
"C",
"Se",
"N"
],
"chemical_system": "C-Hg-N-Se",
"density": 4.508961538784856,
"density_atomic": 0.04629828645780099,
"volume": 302.38700114226543,
"volume_molar": 13.007264891950024,
"formula_full": "Hg2 C4 Se4 N4",
"formula_reduced": "HgC2(SeN)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 3.8878439761904753,
"spacegroup": 1
},
{
"id": "jvasp-116166",
"created_at": "2022-09-04T14:38:40.997363Z",
"updated_at": "2022-09-04T14:38:40.997384Z",
"structure_string": "Hg2 Cl1\n1.0\n4.191599 0.401649 -0.539640\n-1.853724 -3.730602 -0.455099\n-0.782925 1.042506 -5.183627\nHg Cl\n2 1\ndirect\n0.851014 0.252684 0.112496 Hg\n0.187901 -0.075050 0.418225 Hg\n0.519529 0.588740 0.765381 Cl\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Hg",
"Cl"
],
"chemical_system": "Cl-Hg",
"density": 8.847559289401,
"density_atomic": 0.03660825964251299,
"volume": 81.94871947739671,
"volume_molar": 16.45022412648789,
"formula_full": "Hg2 Cl1",
"formula_reduced": "Hg2Cl",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0933386666666666,
"spacegroup": 164
},
{
"id": "jvasp-116163",
"created_at": "2022-09-04T14:38:40.774507Z",
"updated_at": "2022-09-04T14:38:40.774535Z",
"structure_string": "Hg2 Cl2\n1.0\n4.655609 -0.000000 0.000000\n0.000000 4.655609 0.000000\n0.000000 -0.000000 5.338268\nHg Cl\n2 2\ndirect\n0.000000 0.000000 0.250103 Hg\n0.500001 0.500001 0.749898 Hg\n0.000000 0.000000 0.750103 Cl\n0.500001 0.500001 0.249897 Cl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"Cl"
],
"chemical_system": "Cl-Hg",
"density": 6.775117749910342,
"density_atomic": 0.034570576352303956,
"volume": 115.70533158708591,
"volume_molar": 17.41984483749764,
"formula_full": "Hg2 Cl2",
"formula_reduced": "HgCl",
"formula_anonymous": "AB",
"energy_above_hull": 0.244801,
"spacegroup": 139
},
{
"id": "jvasp-1939",
"created_at": "2022-09-04T14:36:34.798601Z",
"updated_at": "2022-09-04T14:36:34.798611Z",
"structure_string": "Hg2 Cl2\n1.0\n4.209515 -0.000000 -1.598455\n-0.606972 4.165525 -1.598455\n0.015768 0.018231 6.383609\nHg Cl\n2 2\ndirect\n0.882737 0.882738 0.765477 Hg\n0.117263 0.117263 0.234524 Hg\n0.659043 0.659044 0.318086 Cl\n0.340957 0.340957 0.681915 Cl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"Cl"
],
"chemical_system": "Cl-Hg",
"density": 6.987973592890621,
"density_atomic": 0.03565669019466206,
"volume": 112.18091130058994,
"volume_molar": 16.889230960930682,
"formula_full": "Hg2 Cl2",
"formula_reduced": "HgCl",
"formula_anonymous": "AB",
"energy_above_hull": 0.124196,
"spacegroup": 139
},
{
"id": "jvasp-12168",
"created_at": "2022-09-04T14:38:26.899383Z",
"updated_at": "2022-09-04T14:38:26.899406Z",
"structure_string": "Hg2 Cl4 O12\n1.0\n5.826647 0.000000 0.061830\n0.000000 5.105594 0.000000\n-1.933799 0.000000 9.471929\nHg Cl O\n2 4 12\ndirect\n0.986435 0.685792 0.184368 Hg\n0.013566 0.185792 0.815632 Hg\n0.291938 0.218520 0.574662 Cl\n0.637757 0.741312 0.849726 Cl\n0.362243 0.241312 0.150274 Cl\n0.708062 0.718520 0.425338 Cl\n0.821130 0.962858 0.936001 O\n0.760744 0.636004 0.742612 O\n0.462178 0.642473 0.381427 O\n0.366402 0.050077 0.037725 O\n0.633599 0.550078 0.962275 O\n0.178870 0.462859 0.063999 O\n0.239256 0.136004 0.257388 O\n0.768732 0.894979 0.294252 O\n0.231268 0.394979 0.705748 O\n0.137880 0.989357 0.573843 O\n0.537822 0.142473 0.618574 O\n0.862120 0.489357 0.426157 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Hg",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-O",
"density": 4.321994074071918,
"density_atomic": 0.06374251826227535,
"volume": 282.3860821741791,
"volume_molar": 9.447604086210186,
"formula_full": "Hg2 Cl4 O12",
"formula_reduced": "Hg(ClO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 1.826450653148148,
"spacegroup": 4
},
{
"id": "jvasp-1261",
"created_at": "2022-09-04T14:37:00.595311Z",
"updated_at": "2022-09-04T14:37:00.595349Z",
"structure_string": "Hg2 F2\n1.0\n3.537319 0.000000 -1.128650\n-0.360118 3.518940 -1.128650\n0.003019 0.003343 6.116970\nHg F\n2 2\ndirect\n0.884000 0.884000 0.768001 Hg\n0.116000 0.115999 0.231999 Hg\n0.686501 0.686501 0.373004 F\n0.313499 0.313498 0.626996 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"F"
],
"chemical_system": "F-Hg",
"density": 9.574449543525985,
"density_atomic": 0.052515234894295944,
"volume": 76.16837300740073,
"volume_molar": 11.467416592768794,
"formula_full": "Hg2 F2",
"formula_reduced": "HgF",
"formula_anonymous": "AB",
"energy_above_hull": 0.01374,
"spacegroup": 139
},
{
"id": "jvasp-38158",
"created_at": "2022-09-04T14:38:32.330450Z",
"updated_at": "2022-09-04T14:38:32.330481Z",
"structure_string": "Hg2 F4\n1.0\n4.976550 0.000000 0.000000\n-0.000000 4.976550 0.000000\n0.000000 0.000000 4.186861\nHg F\n2 4\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.297859 0.297859 0.000000 F\n0.702141 0.702141 0.000000 F\n0.202141 0.797859 0.500000 F\n0.797859 0.202141 0.500000 F\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Hg",
"F"
],
"chemical_system": "F-Hg",
"density": 7.641528381662821,
"density_atomic": 0.057863668464541884,
"volume": 103.69200846083105,
"volume_molar": 10.40746451063726,
"formula_full": "Hg2 F4",
"formula_reduced": "HgF2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0175599999999999,
"spacegroup": 136
},
{
"id": "jvasp-2217",
"created_at": "2022-09-04T14:36:58.205327Z",
"updated_at": "2022-09-04T14:36:58.205350Z",
"structure_string": "Hg2 Ge1 Se4\n1.0\n5.279945 0.000000 -2.377878\n-1.070902 5.170202 -2.377877\n-0.013696 -0.016824 7.020440\nHg Ge Se\n2 1 4\ndirect\n0.500000 0.500000 -0.000001 Hg\n0.250000 0.750000 0.500000 Hg\n0.749999 0.250000 0.499999 Ge\n0.071593 0.647322 0.766487 Se\n0.880834 0.928407 0.233512 Se\n0.694893 0.119166 0.766487 Se\n0.352678 0.305106 0.233512 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Hg",
"Ge",
"Se"
],
"chemical_system": "Ge-Hg-Se",
"density": 6.857192961229488,
"density_atomic": 0.03660624429715714,
"volume": 191.22420599000438,
"volume_molar": 16.451129788443453,
"formula_full": "Hg2 Ge1 Se4",
"formula_reduced": "Hg2GeSe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.4694698023809524,
"spacegroup": 82
},
{
"id": "jvasp-89538",
"created_at": "2022-09-04T14:36:02.030186Z",
"updated_at": "2022-09-04T14:36:02.030214Z",
"structure_string": "Hg2 H16 C4 Br6 N2\n1.0\n6.400658 0.000000 0.000000\n0.000000 6.729570 -0.780066\n0.000000 0.073447 10.163604\nHg H C Br N\n2 16 4 6 2\ndirect\n0.750000 0.570962 0.138210 Hg\n0.250000 0.429039 0.861789 Hg\n0.616984 0.979128 0.826122 H\n0.889523 0.155558 0.610161 H\n0.116984 0.020872 0.173877 H\n0.610477 0.155558 0.610161 H\n0.250000 0.232933 0.170780 H\n0.611076 0.780584 0.612687 H\n0.388925 0.219416 0.387312 H\n0.250000 0.964209 0.527552 H\n0.750000 0.767067 0.829219 H\n0.750000 0.035791 0.472447 H\n0.888925 0.780584 0.612687 H\n0.383016 0.020872 0.173877 H\n0.883016 0.979128 0.826122 H\n0.110477 0.844442 0.389838 H\n0.389523 0.844442 0.389838 H\n0.111075 0.219416 0.387312 H\n0.750000 0.065843 0.581095 C\n0.250000 0.934157 0.418905 C\n0.250000 0.129584 0.358706 C\n0.750000 0.870417 0.641293 C\n0.750000 0.432509 0.886648 Br\n0.750000 0.971109 0.131153 Br\n0.250000 0.567492 0.113351 Br\n0.750000 0.480005 0.372121 Br\n0.250000 0.519995 0.627878 Br\n0.250000 0.028891 0.868846 Br\n0.250000 0.097211 0.210075 N\n0.750000 0.902790 0.789924 N\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Hg",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-Hg-N",
"density": 3.686749659318177,
"density_atomic": 0.06846962364443232,
"volume": 438.15050241537995,
"volume_molar": 8.795346665367127,
"formula_full": "Hg2 H16 C4 Br6 N2",
"formula_reduced": "HgH8C2Br3N",
"formula_anonymous": "ABC2D3E8",
"energy_above_hull": 2.948548011,
"spacegroup": 11
},
{
"id": "jvasp-97647",
"created_at": "2022-09-04T14:36:18.831379Z",
"updated_at": "2022-09-04T14:36:18.831407Z",
"structure_string": "Hg2 H32 Br12 N8\n1.0\n9.042498 0.000000 0.000000\n0.000000 9.040688 0.000000\n0.000000 0.000000 8.874063\nHg H Br N\n2 32 12 8\ndirect\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.255193 0.858404 0.308425 H\n0.642241 0.244786 0.808272 H\n0.142241 0.255215 0.308273 H\n0.441928 0.857290 0.674071 H\n0.142595 0.441961 0.326031 H\n0.244807 0.358404 0.808425 H\n0.857406 0.558039 0.326031 H\n0.357405 0.941961 0.826031 H\n0.357759 0.755215 0.808272 H\n0.755194 0.641596 0.808425 H\n0.857759 0.744786 0.691727 H\n0.857759 0.744786 0.308273 H\n0.558073 0.142711 0.325929 H\n0.941928 0.642711 0.174071 H\n0.142595 0.441961 0.673968 H\n0.558073 0.142711 0.674071 H\n0.744807 0.141596 0.691574 H\n0.941928 0.642711 0.825929 H\n0.357759 0.755215 0.191727 H\n0.744807 0.141596 0.308425 H\n0.755194 0.641596 0.191574 H\n0.255193 0.858404 0.691574 H\n0.142241 0.255215 0.691727 H\n0.642595 0.058039 0.826031 H\n0.244807 0.358404 0.191574 H\n0.642241 0.244786 0.191727 H\n0.441928 0.857290 0.325929 H\n0.857406 0.558039 0.673968 H\n0.642595 0.058039 0.173968 H\n0.357405 0.941961 0.173968 H\n0.058073 0.357290 0.825929 H\n0.058073 0.357290 0.174071 H\n0.823631 0.368170 0.500000 Br\n0.368215 0.176350 0.500000 Br\n0.000000 0.000000 0.705191 Br\n0.000000 0.000000 0.294808 Br\n0.676370 0.868170 0.000000 Br\n0.131785 0.676350 0.000000 Br\n0.631786 0.823650 0.500000 Br\n0.500000 0.500000 0.205191 Br\n0.868215 0.323650 0.000000 Br\n0.500000 0.500000 0.794808 Br\n0.176369 0.631830 0.500000 Br\n0.323631 0.131830 0.000000 Br\n0.853868 0.646003 0.750014 N\n0.353868 0.853997 0.749985 N\n0.146132 0.353997 0.750014 N\n0.146132 0.353997 0.249985 N\n0.646132 0.146003 0.749985 N\n0.353868 0.853997 0.250015 N\n0.853868 0.646003 0.249985 N\n0.646132 0.146003 0.250015 N\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Hg",
"H",
"Br",
"N"
],
"chemical_system": "Br-H-Hg-N",
"density": 3.4433521736103287,
"density_atomic": 0.07443571238545424,
"volume": 725.4582279050283,
"volume_molar": 8.090391785081925,
"formula_full": "Hg2 H32 Br12 N8",
"formula_reduced": "HgH16(Br3N2)2",
"formula_anonymous": "AB4C6D16",
"energy_above_hull": 2.809894527037037,
"spacegroup": 128
}
]
}