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{
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{
"id": "jvasp-58960",
"created_at": "2022-09-04T14:38:17.971465Z",
"updated_at": "2022-09-04T14:38:17.971491Z",
"structure_string": "Hg2 Au4 F16\n1.0\n5.768360 -0.000000 0.000000\n0.000000 5.768360 0.000000\n-0.000000 0.000000 10.537890\nHg Au F\n2 4 16\ndirect\n0.000000 0.000000 0.750000 Hg\n0.000000 0.000000 0.250000 Hg\n0.500000 0.000000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n0.317234 0.161437 0.370487 F\n0.682766 0.838563 0.370487 F\n0.161437 0.317234 0.129513 F\n0.161437 0.682766 0.370487 F\n0.838563 0.317234 0.370487 F\n0.682766 0.161437 0.129513 F\n0.317234 0.838563 0.129513 F\n0.161437 0.682766 0.629513 F\n0.317234 0.838563 0.870487 F\n0.161437 0.317234 0.870487 F\n0.838563 0.317234 0.629513 F\n0.838563 0.682766 0.870487 F\n0.317234 0.161437 0.629513 F\n0.682766 0.838563 0.629513 F\n0.838563 0.682766 0.129513 F\n0.682766 0.161437 0.870487 F\n",
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"elements": [
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"F"
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"density_atomic": 0.0627428593502435,
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"spacegroup": 124
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{
"id": "jvasp-51271",
"created_at": "2022-09-04T14:37:09.772063Z",
"updated_at": "2022-09-04T14:37:09.772089Z",
"structure_string": "Hg2 B1 Cl1\n1.0\n-0.000000 3.556663 3.556663\n3.556663 0.000000 3.556663\n3.556663 3.556663 0.000000\nHg B Cl\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Hg\n0.250000 0.250000 0.250000 Hg\n0.500000 0.500000 0.500000 B\n0.749999 0.749999 0.749999 Cl\n",
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"elements": [
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"density": 8.257139838768026,
"density_atomic": 0.04445307873275662,
"volume": 89.98251896223505,
"volume_molar": 13.547184878248714,
"formula_full": "Hg2 B1 Cl1",
"formula_reduced": "Hg2BCl",
"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-45292",
"created_at": "2022-09-04T14:38:33.404282Z",
"updated_at": "2022-09-04T14:38:33.404311Z",
"structure_string": "Hg2 B8 O14\n1.0\n4.220908 0.000000 0.000000\n0.000000 4.421792 0.000000\n0.000000 0.000000 10.762491\nHg B O\n2 8 14\ndirect\n0.404283 0.184354 0.500000 Hg\n0.904284 0.815645 0.000000 Hg\n0.408692 0.325923 0.879792 B\n0.928984 0.173645 0.248875 B\n0.428984 0.826354 0.251125 B\n0.908693 0.674077 0.620208 B\n0.908693 0.674077 0.379792 B\n0.408692 0.325923 0.120208 B\n0.928984 0.173645 0.751125 B\n0.428984 0.826354 0.748875 B\n0.016408 0.772452 0.500000 O\n0.516408 0.227548 0.000000 O\n0.573517 0.134489 0.222115 O\n0.073517 0.865511 0.277885 O\n0.073517 0.865511 0.722115 O\n0.573517 0.134489 0.777885 O\n0.570173 0.729478 0.365299 O\n0.980874 0.354506 0.359397 O\n0.980874 0.354506 0.640603 O\n0.480874 0.645494 0.859397 O\n0.070173 0.270521 0.865299 O\n0.070173 0.270521 0.134701 O\n0.480874 0.645494 0.140603 O\n0.570173 0.729478 0.634701 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"B",
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],
"chemical_system": "B-Hg-O",
"density": 5.883075372317913,
"density_atomic": 0.11947973330855804,
"volume": 200.87088693125614,
"volume_molar": 5.0403031486919545,
"formula_full": "Hg2 B8 O14",
"formula_reduced": "HgB4O7",
"formula_anonymous": "AB4C7",
"energy_above_hull": 3.185520786111112,
"spacegroup": 31
},
{
"id": "jvasp-43960",
"created_at": "2022-09-04T14:36:12.753459Z",
"updated_at": "2022-09-04T14:36:12.753479Z",
"structure_string": "Hg2 Bi2 O6\n1.0\n5.934176 0.000000 0.000000\n-2.967088 1.713049 5.050821\n2.967088 -5.139148 0.000000\nHg Bi O\n2 2 6\ndirect\n0.250000 0.750000 0.250000 Hg\n0.750000 0.250000 0.750000 Hg\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.124980 0.250000 0.375021 O\n0.250000 0.750000 0.875021 O\n0.624980 0.750000 0.250000 O\n0.375021 0.250000 0.750000 O\n0.750000 0.250000 0.124979 O\n0.875021 0.750000 0.624980 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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],
"chemical_system": "Bi-Hg-O",
"density": 9.865560901983876,
"density_atomic": 0.06492119044950956,
"volume": 154.03291176210317,
"volume_molar": 9.276078763040449,
"formula_full": "Hg2 Bi2 O6",
"formula_reduced": "HgBiO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.22404388,
"spacegroup": 167
},
{
"id": "jvasp-50296",
"created_at": "2022-09-04T14:37:07.782669Z",
"updated_at": "2022-09-04T14:37:07.782701Z",
"structure_string": "Hg2 Bi4 O12\n1.0\n5.040575 -0.000000 0.000000\n0.000000 5.040575 0.000000\n0.000000 0.000000 10.610340\nHg Bi O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.332645 Bi\n0.000000 0.000000 0.667355 Bi\n0.500000 0.500000 0.167355 Bi\n0.500000 0.500000 0.832645 Bi\n0.812453 0.187548 0.500000 O\n0.687548 0.687548 0.000000 O\n0.697662 0.697662 0.674581 O\n0.697662 0.697662 0.325419 O\n0.302339 0.302339 0.674581 O\n0.187548 0.812453 0.500000 O\n0.312453 0.312453 0.000000 O\n0.802340 0.197661 0.174581 O\n0.197661 0.802340 0.174581 O\n0.197661 0.802340 0.825419 O\n0.302339 0.302339 0.325419 O\n0.802340 0.197661 0.825419 O\n",
"nsites": 18,
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"elements": [
"Hg",
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"O"
],
"chemical_system": "Bi-Hg-O",
"density": 8.80279426671127,
"density_atomic": 0.06677025612359597,
"volume": 269.5811135826836,
"volume_molar": 9.019196734624826,
"formula_full": "Hg2 Bi4 O12",
"formula_reduced": "Hg(BiO3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 136
},
{
"id": "jvasp-29402",
"created_at": "2022-09-04T14:37:58.966544Z",
"updated_at": "2022-09-04T14:37:58.966575Z",
"structure_string": "Hg2 Bi4 S8\n1.0\n4.030797 -0.000732 0.663312\n1.979477 7.195632 0.541700\n0.000234 -0.090638 12.565539\nHg Bi S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Hg\n-0.000000 0.500000 0.500000 Hg\n0.349022 0.442142 0.859490 Bi\n0.779113 0.075532 0.366155 Bi\n0.650978 0.557858 0.140509 Bi\n0.220888 0.924468 0.633845 Bi\n-0.001871 0.834352 0.170034 S\n0.691206 0.681076 0.936681 S\n0.156305 0.361209 0.326350 S\n0.308795 0.318924 0.063319 S\n0.001871 0.165647 0.829966 S\n0.374681 0.825608 0.424493 S\n0.843695 0.638791 0.673650 S\n0.625320 0.174392 0.575507 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Hg",
"Bi",
"S"
],
"chemical_system": "Bi-Hg-S",
"density": 6.803530275772945,
"density_atomic": 0.03840366515836367,
"volume": 364.5485383300983,
"volume_molar": 15.681161511972196,
"formula_full": "Hg2 Bi4 S8",
"formula_reduced": "Hg(BiS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.2065904571428572,
"spacegroup": 12
},
{
"id": "jvasp-1984",
"created_at": "2022-09-04T14:36:00.184863Z",
"updated_at": "2022-09-04T14:36:00.184891Z",
"structure_string": "Hg2 Br2\n1.0\n4.362957 0.000000 -1.686279\n-0.651746 4.314003 -1.686279\n0.030526 0.035484 6.566321\nHg Br\n2 2\ndirect\n0.884542 0.884540 0.769083 Hg\n0.115459 0.115458 0.230916 Hg\n0.654194 0.654194 0.308389 Br\n0.345806 0.345805 0.691610 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"Br"
],
"chemical_system": "Br-Hg",
"density": 7.5056499833140204,
"density_atomic": 0.032228910928881804,
"volume": 124.11216776225028,
"volume_molar": 18.685523607325134,
"formula_full": "Hg2 Br2",
"formula_reduced": "HgBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-3648",
"created_at": "2022-09-04T14:35:49.009044Z",
"updated_at": "2022-09-04T14:35:49.009071Z",
"structure_string": "Hg2 Br4\n1.0\n4.149853 -0.121358 0.000000\n-1.632661 3.817122 0.000000\n0.000000 0.000000 12.469954\nHg Br\n2 4\ndirect\n0.660966 0.339033 0.500213 Hg\n0.339034 0.660966 0.000213 Hg\n0.607454 0.392545 0.134364 Br\n0.392545 0.607454 0.634364 Br\n0.071343 0.928656 0.865422 Br\n0.928656 0.071343 0.365422 Br\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Hg",
"Br"
],
"chemical_system": "Br-Hg",
"density": 6.136127471758814,
"density_atomic": 0.03075984608877231,
"volume": 195.05949355806652,
"volume_molar": 19.577928779683162,
"formula_full": "Hg2 Br4",
"formula_reduced": "HgBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 36
},
{
"id": "jvasp-100980",
"created_at": "2022-09-04T14:37:14.201020Z",
"updated_at": "2022-09-04T14:37:14.201042Z",
"structure_string": "Hg2 Br6\n1.0\n8.616844 -0.000000 0.000000\n-4.308422 7.462406 0.000000\n-0.000000 -0.000000 3.871732\nHg Br\n2 6\ndirect\n0.333334 0.666667 0.750000 Hg\n0.666667 0.333334 0.250000 Hg\n0.192052 0.384103 0.250000 Br\n0.615898 0.807949 0.250000 Br\n0.192052 0.807949 0.250000 Br\n0.807948 0.615898 0.750000 Br\n0.384102 0.192052 0.750000 Br\n0.807948 0.192052 0.750000 Br\n",
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"elements": [
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"density": 5.873505222379007,
"density_atomic": 0.03213346767989695,
"volume": 248.96161471564076,
"volume_molar": 18.74102359568095,
"formula_full": "Hg2 Br6",
"formula_reduced": "HgBr3",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-118540",
"created_at": "2022-09-04T14:38:45.397267Z",
"updated_at": "2022-09-04T14:38:45.397285Z",
"structure_string": "Hg2 C2\n1.0\n4.051504 -0.771482 -0.764329\n-1.414175 -3.807544 0.510302\n1.417228 -5.469637 -6.323048\nHg C\n2 2\ndirect\n0.120357 0.086948 0.030009 Hg\n0.439847 0.778386 0.527190 Hg\n0.055157 0.392821 0.528251 C\n0.824664 0.165177 0.525614 C\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "C-Hg",
"density": 6.714595167605642,
"density_atomic": 0.03803960876865491,
"volume": 105.15355255956383,
"volume_molar": 15.831237373193794,
"formula_full": "Hg2 C2",
"formula_reduced": "HgC",
"formula_anonymous": "AB",
"energy_above_hull": 1.9628073,
"spacegroup": 1
},
{
"id": "jvasp-85955",
"created_at": "2022-09-04T14:36:07.218237Z",
"updated_at": "2022-09-04T14:36:07.218254Z",
"structure_string": "Hg2 C2 S2 O6 F6\n1.0\n5.063436 -0.023830 -0.648383\n-0.398868 5.220199 -0.398288\n-0.083572 0.333487 9.881507\nHg C S O F\n2 2 2 6 6\ndirect\n0.168195 0.133207 0.587181 Hg\n0.831805 0.866794 0.412820 Hg\n0.335397 0.238912 0.126831 C\n0.664604 0.761088 0.873169 C\n0.355123 0.434359 0.290239 S\n0.644877 0.565642 0.709761 S\n0.082863 0.476359 0.304729 O\n0.917137 0.523642 0.695271 O\n0.507774 0.719654 0.607604 O\n0.515222 0.669029 0.262339 O\n0.484779 0.330971 0.737661 O\n0.492227 0.280347 0.392397 O\n0.169301 0.028930 0.132711 F\n0.579382 0.167386 0.112291 F\n0.243357 0.370949 0.019268 F\n0.830700 -0.028929 0.867289 F\n0.756643 0.629052 0.980733 F\n0.420618 0.832615 0.887710 F\n",
"nsites": 18,
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"elements": [
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"F"
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"density": 4.439509380027439,
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"volume": 261.57062043634306,
"volume_molar": 8.751194971934392,
"formula_full": "Hg2 C2 S2 O6 F6",
"formula_reduced": "HgCS(OF)3",
"formula_anonymous": "ABCD3E3",
"energy_above_hull": 1.5789406608333336,
"spacegroup": 2
},
{
"id": "jvasp-86554",
"created_at": "2022-09-04T14:36:05.409346Z",
"updated_at": "2022-09-04T14:36:05.409376Z",
"structure_string": "Hg2 C2 S2 O6 F6\n1.0\n5.064907 -0.026199 -0.647031\n-0.398761 5.217588 -0.397606\n-0.082654 0.334347 9.885966\nHg C S O F\n2 2 2 6 6\ndirect\n0.168093 0.133114 0.587221 Hg\n0.831909 0.866887 0.412779 Hg\n0.335437 0.238775 0.126898 C\n0.664565 0.761226 0.873102 C\n0.355334 0.434288 0.290232 S\n0.644668 0.565712 0.709768 S\n0.083196 0.476414 0.304748 O\n0.916805 0.523587 0.695252 O\n0.507758 0.719841 0.607670 O\n0.515613 0.669031 0.262307 O\n0.484389 0.330969 0.737693 O\n0.492243 0.280160 0.392331 O\n0.169277 0.028676 0.132815 F\n0.579289 0.167214 0.112272 F\n0.243435 0.370958 0.019435 F\n0.830725 -0.028676 0.867186 F\n0.756567 0.629043 0.980565 F\n0.420713 0.832787 0.887728 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
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"S",
"O",
"F"
],
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"density": 4.438521151104537,
"density_atomic": 0.06879974973397138,
"volume": 261.6288586746429,
"volume_molar": 8.753143410093593,
"formula_full": "Hg2 C2 S2 O6 F6",
"formula_reduced": "HgCS(OF)3",
"formula_anonymous": "ABCD3E3",
"energy_above_hull": 1.5789406608333336,
"spacegroup": 2
}
]
}