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{
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"results": [
{
"id": "jvasp-98419",
"created_at": "2022-09-04T14:35:57.778700Z",
"updated_at": "2022-09-04T14:35:57.778710Z",
"structure_string": "Cu4 H4 I4 O16\n1.0\n11.072143 0.000000 0.000000\n0.000000 6.725067 0.000000\n0.000000 -0.000000 4.534660\nCu H I O\n4 4 4 16\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.493857 0.250000 0.912505 H\n-0.006143 0.250000 0.587495 H\n0.506143 0.750000 0.087495 H\n0.006143 0.750000 0.412505 H\n0.758335 0.750000 0.032751 I\n0.258335 0.750000 0.467249 I\n0.241665 0.250000 0.967249 I\n0.741665 0.250000 0.532751 I\n0.029944 0.250000 0.789757 O\n0.529944 0.250000 0.710243 O\n0.160610 0.047721 0.182477 O\n0.660610 0.452280 0.317523 O\n0.839390 0.547721 0.817523 O\n0.339390 0.952280 0.682477 O\n0.839390 0.952280 0.817523 O\n0.382509 0.250000 0.181134 O\n0.160610 0.452280 0.182477 O\n0.660610 0.047721 0.317523 O\n0.617491 0.750000 0.818866 O\n0.117491 0.750000 0.681134 O\n0.470056 0.750000 0.289757 O\n0.882509 0.250000 0.318866 O\n0.339390 0.547721 0.682477 O\n0.970056 0.750000 0.210243 O\n",
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],
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"density_atomic": 0.08292490824241149,
"volume": 337.6548807042219,
"volume_molar": 7.262161499649402,
"formula_full": "Cu4 H4 I4 O16",
"formula_reduced": "CuHIO4",
"formula_anonymous": "ABCD4",
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{
"id": "jvasp-95425",
"created_at": "2022-09-04T14:36:11.599468Z",
"updated_at": "2022-09-04T14:36:11.599485Z",
"structure_string": "Cu4 Hg4 S4 I4\n1.0\n7.059173 0.000000 0.000000\n0.000000 7.180392 0.000000\n0.000000 0.000000 8.472455\nCu Hg S I\n4 4 4 4\ndirect\n0.294858 0.077080 0.359222 Cu\n0.794858 0.922920 0.640777 Cu\n0.794858 0.422920 0.859222 Cu\n0.294858 0.577080 0.140778 Cu\n0.185285 0.030261 0.951850 Hg\n0.685284 0.969738 0.048149 Hg\n0.685284 0.469739 0.451851 Hg\n0.185285 0.530261 0.548149 Hg\n0.877316 0.116756 0.841432 S\n0.377316 0.883243 0.158568 S\n0.377316 0.383243 0.341432 S\n0.877316 0.616756 0.658567 S\n0.409011 0.914300 0.625183 I\n0.909010 0.085700 0.374816 I\n0.909010 0.585700 0.125183 I\n0.409011 0.414300 0.874816 I\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Hg",
"S",
"I"
],
"chemical_system": "Cu-Hg-I-S",
"density": 6.544048031356332,
"density_atomic": 0.03725707294556858,
"volume": 429.448658604381,
"volume_molar": 16.1637516956798,
"formula_full": "Cu4 Hg4 S4 I4",
"formula_reduced": "CuHgSI",
"formula_anonymous": "ABCD",
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"spacegroup": 33
},
{
"id": "jvasp-97402",
"created_at": "2022-09-04T14:36:20.145179Z",
"updated_at": "2022-09-04T14:36:20.145201Z",
"structure_string": "Cu4 Hg4 S4 I4\n1.0\n7.062357 0.000000 0.000000\n0.000000 7.182381 0.000000\n0.000000 0.000000 8.471726\nCu Hg S I\n4 4 4 4\ndirect\n0.293368 0.077102 0.357037 Cu\n0.793368 0.922898 0.642963 Cu\n0.793368 0.422898 0.857037 Cu\n0.293368 0.577102 0.142963 Cu\n0.189346 0.032831 0.946766 Hg\n0.689346 0.967169 0.053235 Hg\n0.689346 0.467169 0.446766 Hg\n0.189346 0.532831 0.553235 Hg\n0.875399 0.117521 0.841696 S\n0.375398 0.882479 0.158305 S\n0.375398 0.382479 0.341696 S\n0.875399 0.617521 0.658305 S\n0.408358 0.915633 0.624247 I\n0.908358 0.084367 0.375754 I\n0.908358 0.584367 0.124246 I\n0.408358 0.415633 0.875754 I\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Hg",
"S",
"I"
],
"chemical_system": "Cu-Hg-I-S",
"density": 6.539849007112141,
"density_atomic": 0.03723316674075217,
"volume": 429.7243936140355,
"volume_molar": 16.174129914683544,
"formula_full": "Cu4 Hg4 S4 I4",
"formula_reduced": "CuHgSI",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.0,
"spacegroup": 33
},
{
"id": "jvasp-29594",
"created_at": "2022-09-04T14:37:05.549167Z",
"updated_at": "2022-09-04T14:37:05.549191Z",
"structure_string": "Cu4 Hg4 Se4 Cl4\n1.0\n4.230120 0.000000 0.000000\n0.000000 7.214025 0.000000\n0.000000 0.000000 12.847759\nCu Hg Se Cl\n4 4 4 4\ndirect\n0.500000 0.804924 0.473292 Cu\n0.500000 0.304925 0.026708 Cu\n0.500000 0.195075 0.526708 Cu\n0.500000 0.695075 0.973292 Cu\n0.000000 0.589312 0.250649 Hg\n0.000000 0.089312 0.249351 Hg\n0.000000 0.410687 0.749351 Hg\n0.000000 0.910687 0.750649 Hg\n0.000000 0.840458 0.391420 Se\n0.000000 0.659541 0.891420 Se\n0.000000 0.159541 0.608580 Se\n0.000000 0.340458 0.108580 Se\n0.500000 0.835791 0.128804 Cl\n0.500000 0.335791 0.371196 Cl\n0.500000 0.164209 0.871196 Cl\n0.500000 0.664208 0.628804 Cl\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Se",
"Cl"
],
"chemical_system": "Cl-Cu-Hg-Se",
"density": 6.413180744957963,
"density_atomic": 0.04080959366296584,
"volume": 392.0646731290487,
"volume_molar": 14.756679053790757,
"formula_full": "Cu4 Hg4 Se4 Cl4",
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"formula_anonymous": "ABCD",
"energy_above_hull": 0.0,
"spacegroup": 55
},
{
"id": "jvasp-60706",
"created_at": "2022-09-04T14:36:21.801213Z",
"updated_at": "2022-09-04T14:36:21.801234Z",
"structure_string": "Cu4 Hg4 Se4 Br4\n1.0\n4.328943 0.000000 0.000000\n0.000000 9.806193 0.000000\n0.000000 -0.000000 10.036397\nCu Hg Se Br\n4 4 4 4\ndirect\n0.000000 0.216396 0.107811 Cu\n0.000000 0.216396 0.392189 Cu\n0.000000 0.783603 0.607811 Cu\n0.000000 0.783603 0.892189 Cu\n0.500000 0.784143 0.250000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.215857 0.750000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.759412 0.503833 Se\n0.500000 0.240587 0.496167 Se\n0.500000 0.759412 -0.003833 Se\n0.500000 0.240587 0.003833 Se\n0.000000 0.987624 0.750000 Br\n0.000000 0.012375 0.250000 Br\n0.000000 0.553478 0.750000 Br\n0.000000 0.446522 0.250000 Br\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cu",
"Hg",
"Se",
"Br"
],
"chemical_system": "Br-Cu-Hg-Se",
"density": 6.594613089476127,
"density_atomic": 0.03755431517379472,
"volume": 426.0495744884399,
"volume_molar": 16.03581567692181,
"formula_full": "Cu4 Hg4 Se4 Br4",
"formula_reduced": "CuHgSeBr",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.0,
"spacegroup": 51
},
{
"id": "jvasp-34458",
"created_at": "2022-09-04T14:37:16.007207Z",
"updated_at": "2022-09-04T14:37:16.007234Z",
"structure_string": "Cu4 Hg4 S4 Br4\n1.0\n4.099026 0.000000 0.000000\n0.000000 9.466352 -0.000000\n0.000000 -0.000000 10.105669\nCu Hg S Br\n4 4 4 4\ndirect\n0.000000 0.202209 0.075239 Cu\n0.000000 0.202209 0.424761 Cu\n0.000000 0.797790 0.575239 Cu\n0.000000 0.797790 0.924762 Cu\n0.500000 0.775198 0.250000 Hg\n0.500000 0.224801 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.243206 0.990430 S\n0.500000 0.243206 0.509570 S\n0.500000 0.756794 0.009570 S\n0.500000 0.756794 0.490430 S\n0.000000 0.550183 0.750000 Br\n0.000000 0.449817 0.250000 Br\n0.000000 0.976729 0.750000 Br\n0.000000 0.023271 0.250000 Br\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Hg",
"S",
"Br"
],
"chemical_system": "Br-Cu-Hg-S",
"density": 6.370738869160806,
"density_atomic": 0.04080295261009333,
"volume": 392.12848523227007,
"volume_molar": 14.759080837964449,
"formula_full": "Cu4 Hg4 S4 Br4",
"formula_reduced": "CuHgSBr",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.0,
"spacegroup": 51
},
{
"id": "jvasp-77187",
"created_at": "2022-09-04T14:36:31.890378Z",
"updated_at": "2022-09-04T14:36:31.890414Z",
"structure_string": "Cu1 Hg1 Pd2\n1.0\n-8.716897 0.000000 -5.032703\n-9.087256 -0.022876 5.674185\n-5.923934 8.924351 0.195149\nCu Hg Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Hg\n0.765658 0.000000 0.000000 Pd\n0.234342 0.000000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
"Cu",
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],
"chemical_system": "Cu-Hg-Pd",
"density": 0.9315101999732527,
"density_atomic": 0.004704375520406279,
"volume": 850.272258804406,
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"formula_full": "Cu1 Hg1 Pd2",
"formula_reduced": "CuHgPd2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.8028566125000001,
"spacegroup": 71
},
{
"id": "jvasp-36764",
"created_at": "2022-09-04T14:37:55.386744Z",
"updated_at": "2022-09-04T14:37:55.386777Z",
"structure_string": "Cu1 Hg1 O2\n1.0\n0.000000 -3.002100 0.000000\n2.979042 -1.501050 -1.770571\n2.963166 -1.501050 4.633769\nCu Hg O\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Hg\n0.934640 0.912436 0.718284 O\n0.065360 0.087564 0.281716 O\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.598104491049083,
"density_atomic": 0.06993976463715774,
"volume": 57.192071216591884,
"volume_molar": 8.61046758055652,
"formula_full": "Cu1 Hg1 O2",
"formula_reduced": "CuHgO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.5689230125,
"spacegroup": 12
},
{
"id": "jvasp-79310",
"created_at": "2022-09-04T14:37:14.103024Z",
"updated_at": "2022-09-04T14:37:14.103046Z",
"structure_string": "Cu1 Hg1 O2\n1.0\n0.000000 3.001230 0.000000\n-3.456824 1.500616 -0.033665\n0.127659 -1.500616 5.504030\nCu Hg O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500001 0.499999 0.500000 Hg\n0.565860 0.086618 0.218338 O\n0.434141 0.913380 0.781663 O\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.07006494084405128,
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"formula_full": "Cu1 Hg1 O2",
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"spacegroup": 12
},
{
"id": "jvasp-29911",
"created_at": "2022-09-04T14:37:07.397019Z",
"updated_at": "2022-09-04T14:37:07.397049Z",
"structure_string": "Cu4 H4 Cl4 O4\n1.0\n5.406142 0.000000 -2.906539\n0.000000 6.737126 0.000000\n0.086899 0.000000 5.620414\nCu H Cl O\n4 4 4 4\ndirect\n0.030498 0.381824 0.777610 Cu\n0.969502 0.881824 0.722389 Cu\n0.969502 0.618177 0.222389 Cu\n0.030498 0.118177 0.277610 Cu\n0.702587 0.339719 0.941107 H\n0.297413 0.839720 0.558892 H\n0.297413 0.660281 0.058892 H\n0.702587 0.160281 0.441107 H\n0.322473 0.414630 0.636473 Cl\n0.677527 0.914630 0.863526 Cl\n0.677527 0.585371 0.363526 Cl\n0.322473 0.085371 0.136473 Cl\n0.884483 0.354320 0.038535 O\n0.115517 0.854320 0.461465 O\n0.115517 0.645680 0.961464 O\n0.884483 0.145680 0.538534 O\n",
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"elements": [
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"chemical_system": "Cl-Cu-H-O",
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"density_atomic": 0.07751653955382007,
"volume": 206.40756272267714,
"volume_molar": 7.768846229028067,
"formula_full": "Cu4 H4 Cl4 O4",
"formula_reduced": "CuHClO",
"formula_anonymous": "ABCD",
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"spacegroup": 14
},
{
"id": "jvasp-33059",
"created_at": "2022-09-04T14:37:04.181954Z",
"updated_at": "2022-09-04T14:37:04.181962Z",
"structure_string": "Cu1 H6 N4 O4\n1.0\n4.359304 -0.045230 1.075831\n0.741699 5.364561 1.069456\n0.063508 -0.028976 5.975277\nCu H N O\n1 6 4 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.878161 0.222419 0.610758 H\n0.121839 0.777580 0.389243 H\n0.885334 0.435893 0.770923 H\n0.114666 0.564106 0.229079 H\n0.784903 0.707389 0.373591 H\n0.215097 0.292610 0.626410 H\n0.610117 0.191084 0.186282 N\n0.389881 0.808915 0.813720 N\n0.005620 0.732618 0.277237 N\n0.994380 0.267381 0.722764 N\n0.630756 0.745506 0.892184 O\n0.369243 0.254493 0.107817 O\n0.616684 0.254501 0.375774 O\n0.383315 0.745498 0.624228 O\n",
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],
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"density": 2.2542242161297796,
"density_atomic": 0.10738895575673217,
"volume": 139.67916806994052,
"volume_molar": 5.607784075712528,
"formula_full": "Cu1 H6 N4 O4",
"formula_reduced": "CuH6(NO)4",
"formula_anonymous": "AB4C4D6",
"energy_above_hull": 3.72584783,
"spacegroup": 2
},
{
"id": "jvasp-32125",
"created_at": "2022-09-04T14:38:05.408032Z",
"updated_at": "2022-09-04T14:38:05.408060Z",
"structure_string": "Cu2 H12 N4 Cl4\n1.0\n0.000000 -0.000000 -5.771194\n3.810615 -5.387542 0.000000\n-3.810615 -5.387542 0.000000\nCu H N Cl\n2 12 4 4\ndirect\n0.750000 0.110075 0.110075 Cu\n0.250000 0.889924 0.889924 Cu\n0.894343 0.463082 0.841263 H\n0.605656 0.463082 0.841263 H\n0.750000 0.323346 0.713863 H\n0.394342 0.158737 0.536918 H\n0.105657 0.158737 0.536918 H\n0.250000 0.286136 0.676654 H\n0.605656 0.841263 0.463082 H\n0.750000 0.713863 0.323346 H\n0.250000 0.676654 0.286136 H\n0.394342 0.536918 0.158737 H\n0.105657 0.536918 0.158737 H\n0.894343 0.841263 0.463082 H\n0.250000 0.631313 0.150878 N\n0.750000 0.849122 0.368688 N\n0.250000 0.150878 0.631313 N\n0.750000 0.368688 0.849122 N\n0.250000 0.664898 0.664898 Cl\n0.250000 0.111926 0.111926 Cl\n0.750000 0.335103 0.335103 Cl\n0.750000 0.888073 0.888073 Cl\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"H",
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"Cl"
],
"chemical_system": "Cl-Cu-H-N",
"density": 2.361735164107382,
"density_atomic": 0.09284131222789972,
"volume": 236.9634753330079,
"volume_molar": 6.486488197428007,
"formula_full": "Cu2 H12 N4 Cl4",
"formula_reduced": "CuH6(NCl)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.764605916818182,
"spacegroup": 63
}
]
}