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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_reduced&page=1540",
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"results": [
{
"id": "jvasp-75880",
"created_at": "2022-09-04T14:35:56.061537Z",
"updated_at": "2022-09-04T14:35:56.061566Z",
"structure_string": "Hg2 As1 Se1\n1.0\n4.001274 0.000000 0.000000\n0.000000 4.001274 0.000000\n0.000000 0.000000 6.354945\nHg As Se\n2 1 1\ndirect\n0.000000 0.499999 0.000000 Hg\n0.499999 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 As\n0.499999 0.499999 0.500000 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hg",
"As",
"Se"
],
"chemical_system": "As-Hg-Se",
"density": 9.059034221693791,
"density_atomic": 0.03931439627713395,
"volume": 101.74389991399872,
"volume_molar": 15.317902168836303,
"formula_full": "Hg2 As1 Se1",
"formula_reduced": "Hg2AsSe",
"formula_anonymous": "ABC2",
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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",
"nsites": 4,
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"elements": [
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"B",
"Cl"
],
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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
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{
"id": "jvasp-12518",
"created_at": "2022-09-04T14:38:11.395782Z",
"updated_at": "2022-09-04T14:38:11.395807Z",
"structure_string": "Hg8 Br4 N4\n1.0\n3.366241 -5.830501 -0.000000\n3.366241 5.830501 -0.000000\n-0.000000 -0.000000 11.395951\nHg Br N\n8 4 4\ndirect\n0.500000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.000000 Hg\n-0.000000 0.500000 0.000000 Hg\n-0.000000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.666667 0.333333 0.250000 Hg\n0.333333 0.666667 0.750000 Hg\n0.000000 0.000000 0.500000 Br\n0.333333 0.666667 0.250000 Br\n0.000000 0.000000 0.000000 Br\n0.666667 0.333333 0.750000 Br\n0.333333 0.666667 0.931165 N\n0.666667 0.333333 0.068835 N\n0.333333 0.666667 0.568835 N\n0.666667 0.333333 0.431165 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Hg",
"Br",
"N"
],
"chemical_system": "Br-Hg-N",
"density": 7.3512672059043815,
"density_atomic": 0.03576747928702921,
"volume": 447.3337321761523,
"volume_molar": 16.836916886630814,
"formula_full": "Hg8 Br4 N4",
"formula_reduced": "Hg2BrN",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.52285163875,
"spacegroup": 194
},
{
"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-12521",
"created_at": "2022-09-04T14:37:06.060270Z",
"updated_at": "2022-09-04T14:37:06.060297Z",
"structure_string": "Hg8 Cl4 O4\n1.0\n6.027899 0.000000 0.000000\n-3.013949 5.842823 -1.610186\n0.000000 0.044483 9.652417\nHg Cl O\n8 4 4\ndirect\n0.143076 0.895503 0.603756 Hg\n0.247572 0.104496 0.896244 Hg\n0.856924 0.104496 0.396244 Hg\n0.752427 0.895503 0.103756 Hg\n0.592991 -0.000000 0.750000 Hg\n0.407009 -0.000000 0.250000 Hg\n0.500000 0.500000 0.500000 Hg\n-0.000000 0.500000 -0.000000 Hg\n0.487238 0.389666 0.145673 Cl\n0.097572 0.610334 0.354327 Cl\n0.512761 0.610333 0.854327 Cl\n0.902427 0.389665 0.645673 Cl\n0.254095 0.156910 0.439734 O\n0.097184 0.843089 0.060265 O\n0.745905 0.843089 0.560265 O\n0.902816 0.156910 0.939734 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Hg",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-O",
"density": 8.832400227066989,
"density_atomic": 0.04700499339811705,
"volume": 340.38936809298514,
"volume_molar": 12.811704299146308,
"formula_full": "Hg8 Cl4 O4",
"formula_reduced": "Hg2ClO",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 15
},
{
"id": "jvasp-85570",
"created_at": "2022-09-04T14:36:21.201759Z",
"updated_at": "2022-09-04T14:36:21.201774Z",
"structure_string": "Hg8 Cl4 O4\n1.0\n7.461892 0.428640 0.783638\n-3.555575 5.278449 -1.810707\n1.256037 0.180948 9.137779\nHg Cl O\n8 4 4\ndirect\n0.812093 0.089084 0.889777 Hg\n0.249647 0.150232 0.396290 Hg\n0.371952 -0.000359 0.707407 Hg\n0.627727 0.000539 0.290206 Hg\n-0.000160 0.500089 0.498804 Hg\n0.187554 0.911060 0.107829 Hg\n0.750010 0.849919 0.601316 Hg\n0.499828 0.500079 0.998812 Hg\n0.694095 0.590033 0.330016 Cl\n-0.030853 0.663202 0.884158 Cl\n0.030506 0.336961 0.113441 Cl\n0.305553 0.410117 0.667589 Cl\n0.740087 0.172840 0.504097 O\n0.259604 0.827337 0.493523 O\n0.475936 0.159377 0.924703 O\n0.523719 0.840785 0.072910 O\n",
"nsites": 16,
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"elements": [
"Hg",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-O",
"density": 8.134159863106145,
"density_atomic": 0.04328904044597402,
"volume": 369.6085622403311,
"volume_molar": 13.911467424453093,
"formula_full": "Hg8 Cl4 O4",
"formula_reduced": "Hg2ClO",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.00735,
"spacegroup": 2
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{
"id": "jvasp-97465",
"created_at": "2022-09-04T14:35:51.571330Z",
"updated_at": "2022-09-04T14:35:51.571352Z",
"structure_string": "Hg8 C4 N8 Cl8\n1.0\n7.820753 -0.026848 0.000000\n-2.299422 7.976796 0.000000\n0.000000 0.000000 9.036940\nHg C N Cl\n8 4 8 8\ndirect\n0.500000 0.500000 0.500000 Hg\n0.769011 0.891842 0.180223 Hg\n0.230989 0.108158 0.819777 Hg\n0.000000 0.500000 0.000000 Hg\n0.269011 0.891842 0.319777 Hg\n0.730989 0.108158 0.680223 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.931383 0.137462 0.408862 C\n0.068617 0.862538 0.591138 C\n0.431383 0.137462 0.091138 C\n0.568617 0.862538 0.908862 C\n0.401960 0.233414 0.993443 N\n0.098040 0.766586 0.493443 N\n0.465063 0.038526 0.176844 N\n0.534937 0.961475 0.823156 N\n0.965063 0.038526 0.323156 N\n0.034937 0.961475 0.676844 N\n0.901959 0.233414 0.506557 N\n0.598040 0.766586 0.006557 N\n0.920217 0.196744 0.981141 Cl\n0.748152 0.511763 0.247826 Cl\n0.079783 0.803256 0.018859 Cl\n0.579783 0.803256 0.481141 Cl\n0.248152 0.511763 0.252174 Cl\n0.420217 0.196744 0.518859 Cl\n0.251848 0.488238 0.752174 Cl\n0.751848 0.488238 0.747826 Cl\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Hg",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Hg-N",
"density": 6.039541367937392,
"density_atomic": 0.04971524244355202,
"volume": 563.2075521263308,
"volume_molar": 12.113268414285006,
"formula_full": "Hg8 C4 N8 Cl8",
"formula_reduced": "Hg2C(NCl)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 2.1549691192857137,
"spacegroup": 14
},
{
"id": "jvasp-11160",
"created_at": "2022-09-04T14:37:19.537539Z",
"updated_at": "2022-09-04T14:37:19.537565Z",
"structure_string": "Hg4 Ge2 O8\n1.0\n6.154815 0.001086 -1.682463\n-3.372901 5.148328 -1.682463\n-0.010638 -0.019693 6.733615\nHg Ge O\n4 2 8\ndirect\n0.199140 0.800861 0.250000 Hg\n0.550860 0.449141 0.250000 Hg\n0.800860 0.199141 0.750000 Hg\n0.449140 0.550861 0.750000 Hg\n0.875000 0.125001 0.250000 Ge\n0.125000 0.875001 0.750000 Ge\n0.753248 0.791863 0.083109 O\n0.708753 0.170141 0.416892 O\n0.208138 0.246752 0.416892 O\n0.829860 0.291248 0.083109 O\n0.246752 0.208139 0.916891 O\n0.291247 0.829861 0.583109 O\n0.170140 0.708754 0.916892 O\n0.791862 0.753250 0.583109 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Hg",
"Ge",
"O"
],
"chemical_system": "Ge-Hg-O",
"density": 8.386198991312343,
"density_atomic": 0.06573234038669237,
"volume": 212.98496170439603,
"volume_molar": 9.161610136764875,
"formula_full": "Hg4 Ge2 O8",
"formula_reduced": "Hg2GeO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.0265655928571429,
"spacegroup": 70
},
{
"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": [
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"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-113641",
"created_at": "2022-09-04T14:38:47.946431Z",
"updated_at": "2022-09-04T14:38:47.946453Z",
"structure_string": "Hg2 I1\n1.0\n7.162818 0.971782 0.769809\n-4.149952 -4.063809 0.002822\n-1.032671 1.067162 -4.129166\nHg I\n2 1\ndirect\n0.881501 0.176167 -0.020656 Hg\n0.214588 0.777986 0.646105 Hg\n0.548267 0.477292 0.312857 I\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Hg",
"I"
],
"chemical_system": "Hg-I",
"density": 9.05177158934719,
"density_atomic": 0.03096722915782141,
"volume": 96.87660412595514,
"volume_molar": 19.446818213243287,
"formula_full": "Hg2 I1",
"formula_reduced": "Hg2I",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 164
},
{
"id": "jvasp-109400",
"created_at": "2022-09-04T14:38:06.002414Z",
"updated_at": "2022-09-04T14:38:06.002442Z",
"structure_string": "Hg2 I3 Br1\n1.0\n4.373231 0.233114 0.059225\n1.754292 4.012724 0.059225\n-0.105751 -0.073276 13.355876\nHg I Br\n2 3 1\ndirect\n0.655013 0.655011 0.659497 Hg\n0.346302 0.346301 0.174422 Hg\n0.389109 0.389107 0.522262 I\n0.609683 0.609682 0.036040 I\n0.911151 0.911148 0.802810 I\n0.088744 0.088743 0.300253 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"I",
"Br"
],
"chemical_system": "Br-Hg-I",
"density": 6.250492996165515,
"density_atomic": 0.026206633869074347,
"volume": 228.94966327897677,
"volume_molar": 22.979451653676687,
"formula_full": "Hg2 I3 Br1",
"formula_reduced": "Hg2I3Br",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0,
"spacegroup": 8
},
{
"id": "jvasp-102744",
"created_at": "2022-09-04T14:36:41.268766Z",
"updated_at": "2022-09-04T14:36:41.268791Z",
"structure_string": "Hg2 I1 Br3\n1.0\n4.219624 0.237045 0.051357\n1.593461 3.914371 0.051357\n-0.104633 -0.074724 12.719716\nHg I Br\n2 1 3\ndirect\n0.840590 0.840592 0.444195 Hg\n0.158045 0.158046 0.927782 Hg\n0.569559 0.569561 0.296505 I\n0.431175 0.431177 0.799576 Br\n0.110579 0.110579 0.575526 Br\n0.890048 0.890050 0.059459 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Hg",
"I",
"Br"
],
"chemical_system": "Br-Hg-I",
"density": 6.209632424449247,
"density_atomic": 0.0292228073469651,
"volume": 205.31908275483065,
"volume_molar": 20.607673617727983,
"formula_full": "Hg2 I1 Br3",
"formula_reduced": "Hg2IBr3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0,
"spacegroup": 8
}
]
}