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{
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{
"id": "jvasp-19648",
"created_at": "2022-09-04T14:38:29.989301Z",
"updated_at": "2022-09-04T14:38:29.989328Z",
"structure_string": "Cd1 Au3\n1.0\n4.195971 0.000000 -0.000000\n0.000000 4.195971 -0.000000\n-0.000000 0.000000 4.194333\nCd Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
"nsites": 4,
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"density": 15.814973306692346,
"density_atomic": 0.054166668844105544,
"volume": 73.84615087762191,
"volume_molar": 11.117797879230917,
"formula_full": "Cd1 Au3",
"formula_reduced": "CdAu3",
"formula_anonymous": "AB3",
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{
"id": "jvasp-41341",
"created_at": "2022-09-04T14:37:37.556623Z",
"updated_at": "2022-09-04T14:37:37.556646Z",
"structure_string": "Cd2 Au6\n1.0\n2.954201 -5.116827 0.000000\n2.954201 5.116827 -0.000000\n0.000000 -0.000000 4.885371\nCd Au\n2 6\ndirect\n0.333333 0.666667 0.250000 Cd\n0.666667 0.333333 0.750000 Cd\n0.166414 0.833586 0.750000 Au\n0.667170 0.833585 0.750000 Au\n0.166414 0.332830 0.750000 Au\n0.833586 0.166414 0.250000 Au\n0.332830 0.166414 0.250000 Au\n0.833585 0.667170 0.250000 Au\n",
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"density": 15.8145923587839,
"density_atomic": 0.054165364088238833,
"volume": 147.69585942351443,
"volume_molar": 11.118065688969706,
"formula_full": "Cd2 Au6",
"formula_reduced": "CdAu3",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-58959",
"created_at": "2022-09-04T14:38:04.721859Z",
"updated_at": "2022-09-04T14:38:04.721895Z",
"structure_string": "Cd2 Au4 F16\n1.0\n5.740327 -0.000000 0.000000\n0.000000 5.740327 -0.000000\n-0.000000 0.000000 10.425148\nCd Au F\n2 4 16\ndirect\n0.000000 0.000000 0.250000 Cd\n0.000000 0.000000 0.750000 Cd\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.310172 0.155087 0.369219 F\n0.689829 0.844914 0.369219 F\n0.155087 0.310172 0.130781 F\n0.155087 0.689829 0.369219 F\n0.844914 0.310172 0.369219 F\n0.689829 0.155087 0.130781 F\n0.310172 0.844914 0.130781 F\n0.155087 0.689829 0.630781 F\n0.310172 0.844914 0.869219 F\n0.155087 0.310172 0.869219 F\n0.844914 0.310172 0.630781 F\n0.844914 0.689829 0.869219 F\n0.310172 0.155087 0.630781 F\n0.689829 0.844914 0.630781 F\n0.844914 0.689829 0.130781 F\n0.689829 0.155087 0.869219 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Cd",
"Au",
"F"
],
"chemical_system": "Au-Cd-F",
"density": 6.364556469502181,
"density_atomic": 0.06404233912198776,
"volume": 343.52274294813674,
"volume_molar": 9.403374146795349,
"formula_full": "Cd2 Au4 F16",
"formula_reduced": "Cd(AuF4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 0.0,
"spacegroup": 124
},
{
"id": "jvasp-25599",
"created_at": "2022-09-04T14:38:18.976590Z",
"updated_at": "2022-09-04T14:38:18.976603Z",
"structure_string": "Cd2 Au4 F24\n1.0\n6.836310 0.115850 -2.466632\n-2.281453 6.722074 -1.562537\n-0.276287 -0.376261 9.440600\nCd Au F\n2 4 24\ndirect\n0.485290 0.235290 0.250000 Cd\n0.514710 0.764710 0.750000 Cd\n0.394431 0.246939 0.646926 Au\n0.899988 0.252495 0.146926 Au\n0.605569 0.753061 0.353074 Au\n0.100012 0.747504 0.853074 Au\n0.750245 0.576517 0.431387 F\n0.816537 0.212221 0.316198 F\n0.354869 0.681141 0.931387 F\n0.396023 0.500339 0.183802 F\n0.945784 0.472182 0.720299 F\n0.603977 0.499660 0.816198 F\n0.054216 0.527818 0.279701 F\n0.251883 0.225485 0.779701 F\n0.026754 0.714009 0.022616 F\n0.748117 0.774515 0.220299 F\n0.734235 0.969372 0.012949 F\n0.183463 0.787779 0.683802 F\n0.265765 0.030627 -0.012949 F\n0.558946 0.087027 0.736403 F\n0.441053 0.912972 0.263597 F\n0.645131 0.318859 0.068613 F\n0.249754 0.423482 0.568613 F\n-0.026754 0.285991 0.977383 F\n0.191393 0.004138 0.477384 F\n0.543576 0.278714 0.512949 F\n0.149375 0.177456 0.236403 F\n0.850624 0.822543 0.763597 F\n0.456424 0.721285 0.487051 F\n0.808608 -0.004138 0.522617 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"Au",
"F"
],
"chemical_system": "Au-Cd-F",
"density": 5.7293049277518255,
"density_atomic": 0.07047836145984285,
"volume": 425.662563354192,
"volume_molar": 8.54466624260454,
"formula_full": "Cd2 Au4 F24",
"formula_reduced": "Cd(AuF6)2",
"formula_anonymous": "AB2C12",
"energy_above_hull": 0.0,
"spacegroup": 15
},
{
"id": "jvasp-36817",
"created_at": "2022-09-04T14:38:15.341336Z",
"updated_at": "2022-09-04T14:38:15.341352Z",
"structure_string": "Cd2 Au2 O4\n1.0\n0.000000 0.000000 3.184385\n2.940248 -5.514897 0.000000\n3.720128 5.524614 0.000000\nCd Au O\n2 2 4\ndirect\n0.500001 0.500001 0.500000 Cd\n0.500001 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n0.000000 0.176162 0.352323 O\n0.000000 0.823840 0.647677 O\n0.500001 0.391133 0.782263 O\n0.500001 0.608868 0.217737 O\n",
"nsites": 8,
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"elements": [
"Cd",
"Au",
"O"
],
"chemical_system": "Au-Cd-O",
"density": 9.685301689179306,
"density_atomic": 0.06834245764147764,
"volume": 117.05754045263846,
"volume_molar": 8.811712320314786,
"formula_full": "Cd2 Au2 O4",
"formula_reduced": "CdAuO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.66980608,
"spacegroup": 65
},
{
"id": "jvasp-36816",
"created_at": "2022-09-04T14:38:31.966682Z",
"updated_at": "2022-09-04T14:38:31.966708Z",
"structure_string": "Cd2 Au2 O4\n1.0\n-4.088476 -0.004487 0.019469\n-0.306794 -5.536882 0.012515\n1.684557 2.547818 5.219903\nCd Au O\n2 2 4\ndirect\n0.271162 0.269876 0.532820 Cd\n0.728837 0.730124 0.467181 Cd\n0.500001 0.000000 0.000000 Au\n-0.000000 0.500000 0.000000 Au\n0.681809 0.162198 0.809270 O\n0.318190 0.837802 0.190730 O\n0.716792 0.279858 0.358946 O\n0.283207 0.720142 0.641054 O\n",
"nsites": 8,
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"elements": [
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"Au",
"O"
],
"chemical_system": "Au-Cd-O",
"density": 9.571077776300315,
"density_atomic": 0.06753645869812024,
"volume": 118.4545378039294,
"volume_molar": 8.916873753950052,
"formula_full": "Cd2 Au2 O4",
"formula_reduced": "CdAuO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.66540358,
"spacegroup": 2
},
{
"id": "jvasp-93756",
"created_at": "2022-09-04T14:36:22.274047Z",
"updated_at": "2022-09-04T14:36:22.274065Z",
"structure_string": "Cd2 B4\n1.0\n5.019594 0.000000 -0.000000\n-0.000000 5.019594 0.000000\n0.000000 -0.000000 5.019594\nCd B\n2 4\ndirect\n0.749999 0.749999 0.749999 Cd\n0.250000 0.250000 0.250000 Cd\n0.000000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 B\n0.500000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n",
"nsites": 6,
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"elements": [
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"chemical_system": "B-Cd",
"density": 3.519533124047743,
"density_atomic": 0.047440086896113565,
"volume": 126.47531639516322,
"volume_molar": 12.694202633286812,
"formula_full": "Cd2 B4",
"formula_reduced": "CdB2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.904301638888889,
"spacegroup": 224
},
{
"id": "jvasp-75607",
"created_at": "2022-09-04T14:36:13.338493Z",
"updated_at": "2022-09-04T14:36:13.338509Z",
"structure_string": "Cd1 B2 As1\n1.0\n-0.000000 3.132246 3.132246\n3.132246 -0.000000 3.132246\n3.132246 3.132246 -0.000000\nCd B As\n1 2 1\ndirect\n0.750001 0.750001 0.750001 Cd\n0.000000 0.000000 0.000000 B\n0.250000 0.250000 0.250000 B\n0.500001 0.500001 0.500001 As\n",
"nsites": 4,
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"elements": [
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"B",
"As"
],
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"density": 5.6455134732323815,
"density_atomic": 0.06508222706756568,
"volume": 61.46071178307044,
"volume_molar": 9.253126439186019,
"formula_full": "Cd1 B2 As1",
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"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-24282",
"created_at": "2022-09-04T14:38:02.053430Z",
"updated_at": "2022-09-04T14:38:02.053452Z",
"structure_string": "Cd4 B8 Xe4 F40\n1.0\n0.000000 8.722806 -0.014290\n9.157830 0.000000 0.000000\n0.000000 -3.814853 -9.955305\nCd B Xe F\n4 8 4 40\ndirect\n0.654392 0.537310 0.362153 Cd\n0.154392 0.962689 0.362153 Cd\n0.845609 0.037310 0.637848 Cd\n0.345609 0.462689 0.637848 Cd\n0.475323 0.220887 0.423756 B\n0.524678 0.779113 0.576244 B\n0.709908 0.902663 0.288804 B\n0.975323 0.279113 0.423756 B\n0.790093 0.402663 0.711197 B\n0.290093 0.097337 0.711197 B\n0.209908 0.597337 0.288804 B\n0.024678 0.720887 0.576244 B\n0.652499 0.293097 0.048192 Xe\n0.347502 0.706903 0.951809 Xe\n0.152499 0.206903 0.048192 Xe\n0.847502 0.793097 0.951809 Xe\n0.273964 0.078447 0.574297 F\n0.409004 0.845752 0.463155 F\n0.356465 0.240900 0.750813 F\n0.112824 0.827935 0.532765 F\n0.365813 0.115354 0.343708 F\n0.369592 0.591463 0.278959 F\n0.051815 0.207449 0.344016 F\n0.865813 0.384646 0.343708 F\n0.391211 0.993733 0.793266 F\n0.643536 0.759100 0.249187 F\n0.229745 0.373427 0.957654 F\n0.551815 0.292550 0.344016 F\n0.590997 0.154248 0.536846 F\n0.270255 0.873427 0.042347 F\n0.608790 0.006267 0.206735 F\n0.887177 0.172064 0.467236 F\n0.226037 0.578447 0.425704 F\n0.909004 0.654248 0.463155 F\n0.072012 0.031520 0.143233 F\n0.948186 0.792550 0.655985 F\n0.130409 0.091463 0.721042 F\n0.108790 0.493733 0.206735 F\n0.572012 0.468480 0.143233 F\n0.869592 0.908537 0.278959 F\n0.427988 0.531520 0.856768 F\n0.612824 0.672064 0.532765 F\n0.143536 0.740900 0.249187 F\n0.448186 0.707449 0.655985 F\n0.726037 0.921553 0.425704 F\n0.927989 0.968480 0.856768 F\n0.770255 0.626573 0.042347 F\n0.891211 0.506267 0.793266 F\n0.387177 0.327935 0.467236 F\n0.773964 0.421553 0.574297 F\n0.729746 0.126573 0.957654 F\n0.134188 0.615354 0.656293 F\n0.856465 0.259100 0.750813 F\n0.630409 0.408537 0.721042 F\n0.634188 0.884646 0.656293 F\n0.090997 0.345752 0.536846 F\n",
"nsites": 56,
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],
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"density": 3.8004970215957776,
"density_atomic": 0.07037398034288814,
"volume": 795.7486520891276,
"volume_molar": 8.55733998653749,
"formula_full": "Cd4 B8 Xe4 F40",
"formula_reduced": "CdB2XeF10",
"formula_anonymous": "ABC2D10",
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"spacegroup": 14
},
{
"id": "jvasp-62736",
"created_at": "2022-09-04T14:35:53.515646Z",
"updated_at": "2022-09-04T14:35:53.515662Z",
"structure_string": "Cd2 B4 H16\n1.0\n6.034284 -0.000000 0.000000\n0.000000 6.034284 0.000000\n0.000000 0.000000 5.789897\nCd B H\n2 4 16\ndirect\n0.000000 0.000000 0.996519 Cd\n0.500000 0.500000 0.496519 Cd\n0.273169 0.273169 0.224078 B\n0.726830 0.726830 0.224078 B\n0.773169 0.226831 0.724079 B\n0.226831 0.773169 0.724079 B\n0.699638 0.699638 0.019249 H\n0.300361 0.300361 0.019249 H\n0.365361 0.634638 0.791090 H\n0.634638 0.365361 0.791090 H\n0.865361 0.865361 0.291090 H\n0.134638 0.134638 0.291090 H\n0.198073 0.447915 0.303663 H\n0.052085 0.698072 0.803663 H\n0.947914 0.301927 0.803663 H\n0.800361 0.199639 0.519249 H\n0.301927 0.947914 0.803663 H\n0.698072 0.052085 0.803663 H\n0.552085 0.801927 0.303663 H\n0.447915 0.198073 0.303663 H\n0.801927 0.552085 0.303663 H\n0.199639 0.800361 0.519249 H\n",
"nsites": 22,
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"elements": [
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"H"
],
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"density": 2.23841292582964,
"density_atomic": 0.10435189753632768,
"volume": 210.8251073473888,
"volume_molar": 5.77099305540039,
"formula_full": "Cd2 B4 H16",
"formula_reduced": "Cd(BH4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 3.039364083333333,
"spacegroup": 102
},
{
"id": "jvasp-102922",
"created_at": "2022-09-04T14:36:42.028605Z",
"updated_at": "2022-09-04T14:36:42.028620Z",
"structure_string": "Cd1 Bi3\n1.0\n4.955130 -0.000000 0.000000\n0.000000 4.955130 -0.000000\n-0.000000 -0.000000 4.955130\nCd Bi\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Bi-Cd",
"density": 10.091025608956535,
"density_atomic": 0.03287720069049724,
"volume": 121.66485941597067,
"volume_molar": 18.31707272371467,
"formula_full": "Cd1 Bi3",
"formula_reduced": "CdBi3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.6258137000000001,
"spacegroup": 221
},
{
"id": "jvasp-109933",
"created_at": "2022-09-04T14:38:00.324173Z",
"updated_at": "2022-09-04T14:38:00.324200Z",
"structure_string": "Cd1 Bi3\n1.0\n4.591834 0.078345 -3.848678\n-0.950973 4.492964 -3.848678\n-0.062399 -0.078345 5.991107\nCd Bi\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.749999 0.250000 0.500000 Bi\n0.250000 0.749999 0.499999 Bi\n0.500000 0.500000 -0.000000 Bi\n",
"nsites": 4,
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"elements": [
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"density": 10.119953575862253,
"density_atomic": 0.03297144983923423,
"volume": 121.31707945824746,
"volume_molar": 18.26471322724177,
"formula_full": "Cd1 Bi3",
"formula_reduced": "CdBi3",
"formula_anonymous": "AB3",
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"spacegroup": 139
}
]
}