# systems

unique_id: 455a049a5bc069ec827bdb3ba5b0e666
username: jensj
calculator: gpaw
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "BEEF-vdW", "occupations": {"name": "fermi-dirac", "width": 0.05}, "kpts": {"density": 12.0, "gamma": true}, "nbands": "200%", "basis": "dzp", "mixer": {"method": "fullspin", "backend": "pulay"}, "convergence": {"energy": 0.0005, "density": 0.0001, "eigenstates": 4e-08, "bands": "CBM+3.0"}}

key_value_pairs:
  {"x": "Ti", "y": "Br", "n": 2, "workfunction": 5.103744563645403, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2Br6-AB3-11-d-e-0", "uid": "Ti2Br6"}


unique_id: 9dd054dd0a4f68371f4d19874d0d4f00
username: jensj
calculator: gpaw
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "BEEF-vdW", "occupations": {"name": "fermi-dirac", "width": 0.05}, "kpts": {"density": 12.0, "gamma": true}, "nbands": "200%", "basis": "dzp", "mixer": {"method": "fullspin", "backend": "pulay"}, "convergence": {"energy": 0.0005, "density": 0.0001, "eigenstates": 4e-08, "bands": "CBM+3.0"}}

key_value_pairs:
  {"x": "Ti", "y": "Br", "n": 2, "workfunction": 5.9116750912025555, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2Br6-AB3-11-d-e-0/brint/model_1", "uid": "Ti2Br6H", "adsorbate": "H", "coverage": 0.5, "eads": 1.1047588846666923}


unique_id: 94ba5c122c869a311717a3884ee9570d
username: jensj
calculator: gpaw
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "BEEF-vdW", "occupations": {"name": "fermi-dirac", "width": 0.05}, "kpts": {"density": 12.0, "gamma": true}, "nbands": "200%", "basis": "dzp", "convergence": {"energy": 0.0005, "density": 0.0001, "eigenstates": 4e-08, "bands": "CBM+3.0"}}

key_value_pairs:
  {"x": "Ti", "y": "Br", "n": 4, "workfunction": 5.437565570926134, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2Br6-AB3-11-d-e-0/brint/model_1/new", "uid": "Ti4Br12H", "adsorbate": "H", "coverage": 0.25, "eads": 0.8762078326270721}


unique_id: 74e3ad881b242ac7e90608953925316d
username: jensj
calculator: gpaw
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "BEEF-vdW", "occupations": {"name": "fermi-dirac", "width": 0.05}, "kpts": {"density": 12.0, "gamma": true}, "nbands": "200%", "basis": "dzp", "convergence": {"energy": 0.0005, "density": 0.0001, "eigenstates": 4e-08, "bands": "CBM+3.0"}}

key_value_pairs:
  {"x": "Ti", "y": "Br", "n": 2, "workfunction": 6.02503386781029, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2Br6-AB3-11-d-e-0/brint/model_1/2x_new", "uid": "Ti2Br6H2", "adsorbate": "H", "coverage": 1.0, "eads": 1.097372083089338}


unique_id: 10f38750b196b731c3a77ec91b4857a9
username: jensj
calculator: gpaw
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "BEEF-vdW", "occupations": {"name": "fermi-dirac", "width": 0.05}, "kpts": {"density": 12.0, "gamma": true}, "nbands": "200%", "basis": "dzp", "convergence": {"energy": 0.0005, "density": 0.0001, "eigenstates": 4e-08, "bands": "CBM+3.0"}}

key_value_pairs:
  {"x": "Ti", "y": "Br", "n": 8, "workfunction": 5.275570107559179, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2Br6-AB3-11-d-e-0/brint/model_1/4x_new", "uid": "Ti8Br24H", "adsorbate": "H", "coverage": 0.125, "eads": 0.7259375606237182}


unique_id: f4c4662cc5dc62b44f27628c4e84afcd
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Ti", "y": "Br", "n": 2, "workfunction": 6.21295354454912, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2Br6-AB3-11-d-e-0/O/model_1", "uid": "Ti2Br6O", "adsorbate": "O", "coverage": 0.5, "eads": -0.5922333256023471}


unique_id: f77b4c58c296f56dadedf063fd170187
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Ti", "y": "Br", "n": 4, "workfunction": 5.466004853100981, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2Br6-AB3-11-d-e-0/O/model_1/new", "uid": "Ti4Br12O", "adsorbate": "O", "coverage": 0.25, "eads": -0.7387195040975989}


unique_id: 8708468efbfc711bf9a6e12756500188
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Ti", "y": "Br", "n": 2, "workfunction": 6.579303296466989, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2Br6-AB3-11-d-e-0/O/model_1/2x_new", "uid": "Ti2Br6O2", "adsorbate": "O", "coverage": 1.0, "eads": 0.16354251007188125}


unique_id: 3ba841272dd2e10fb1910bab1c3ac03a
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Ti", "y": "Cl", "n": 2, "workfunction": 5.278869436820269, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2Cl6_1538355_0", "uid": "Ti2Cl6"}


unique_id: 8e33a215f5a2f062ffe862e94c953267
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Ti", "y": "Cl", "n": 2, "workfunction": 6.237291506714075, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2Cl6_1538355_0/brint/model_1", "uid": "Ti2Cl6H", "adsorbate": "H", "coverage": 0.5, "eads": 1.3574175928175105}


unique_id: b790f0440569a9a5bc2af1df79a53430
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Ti", "y": "Cl", "n": 4, "workfunction": 5.722653421308616, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2Cl6_1538355_0/brint/model_1/new", "uid": "Ti4Cl12H", "adsorbate": "H", "coverage": 0.25, "eads": 1.0630889074316183}


unique_id: 46bd30631b207602091acc9b0767a55a
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Ti", "y": "Cl", "n": 2, "workfunction": 6.051832279999813, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2Cl6_1538355_0/brint/model_1/2x_new", "uid": "Ti2Cl6H2", "adsorbate": "H", "coverage": 1.0, "eads": 2.1454489414701623}


unique_id: 26a078f545c1fb4e95513c1a5645a220
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Ti", "y": "Cl", "n": 8, "workfunction": 5.449472026641521, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2Cl6_1538355_0/brint/model_1/4x_new", "uid": "Ti8Cl24H", "adsorbate": "H", "coverage": 0.125, "eads": 0.9850823656171297}


unique_id: c515a714e98e37c2ac237172c55585ab
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Ti", "y": "Cl", "n": 2, "workfunction": 7.202032731764961, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2Cl6_1538355_0/O/model_1", "uid": "Ti2Cl6O", "adsorbate": "O", "coverage": 0.5, "eads": 0.22491813030167762}


unique_id: 24dcb904046f04f2045cc6bb4f22a571
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Ti", "y": "Cl", "n": 4, "workfunction": 5.861262640599856, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2Cl6_1538355_0/O/model_1/new", "uid": "Ti4Cl12O", "adsorbate": "O", "coverage": 0.25, "eads": -0.27991031429347046}


unique_id: 99927921ebf4115710749073da86ee9e
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Ti", "y": "Cl", "n": 2, "workfunction": 6.52502786009032, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2Cl6_1538355_0/O/model_1/2x_new", "uid": "Ti2Cl6O2", "adsorbate": "O", "coverage": 1.0, "eads": 0.9952353875384468}


unique_id: df24ed66d4e417ec51217c0d519d221b
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Zr", "y": "Br", "n": 2, "workfunction": 4.2066191392133705, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2Br6_32703_0", "uid": "Zr2Br6"}


unique_id: e279cab7d246d525f5d0ed8c42277b25
username: jensj
calculator: gpaw
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "BEEF-vdW", "occupations": {"name": "fermi-dirac", "width": 0.05}, "kpts": {"density": 12.0, "gamma": true}, "nbands": "200%", "basis": "dzp", "mixer": {"method": "sum", "backend": "pulay", "beta": 0.15, "history": 8, "weight": 100}, "convergence": {"energy": 0.0005, "density": 0.0001, "eigenstates": 4e-08, "bands": "CBM+3.0"}}

key_value_pairs:
  {"x": "Zr", "y": "Br", "n": 2, "workfunction": 5.533677296303427, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2Br6_32703_0/brint/model_1", "uid": "Zr2Br6H", "adsorbate": "H", "coverage": 0.5, "eads": 0.4731465678555633}


unique_id: 69209c24e6654d2e4e88f55f31002b16
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Zr", "y": "Br", "n": 4, "workfunction": 4.93044724128288, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2Br6_32703_0/brint/model_1/new", "uid": "Zr4Br12H", "adsorbate": "H", "coverage": 0.25, "eads": 0.13796102693015477}


unique_id: 22df1e5de1347de6527f55a87223f8ab
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Zr", "y": "Br", "n": 2, "workfunction": 5.877561217543066, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2Br6_32703_0/brint/model_1/2x_new", "uid": "Zr2Br6H2", "adsorbate": "H", "coverage": 1.0, "eads": 0.6576782582371816}


unique_id: f58a4a9e2932b9a16b22aa9fb984afff
username: jensj
calculator: gpaw
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "BEEF-vdW", "occupations": {"name": "fermi-dirac", "width": 0.05}, "kpts": {"density": 12.0, "gamma": true}, "nbands": "200%", "basis": "dzp", "mixer": {"method": "sum", "backend": "pulay", "beta": 0.15, "history": 8, "weight": 100}, "convergence": {"energy": 0.0005, "density": 0.0001, "eigenstates": 4e-08, "bands": "CBM+3.0"}}

key_value_pairs:
  {"x": "Zr", "y": "Br", "n": 8, "workfunction": 4.558403943846368, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2Br6_32703_0/brint/model_1/4x_new", "uid": "Zr8Br24H", "adsorbate": "H", "coverage": 0.125, "eads": 0.008387908495135932}


unique_id: f3b38f22c93bd48d8e14c1fbceeb6c27
username: jensj
calculator: gpaw
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "BEEF-vdW", "occupations": {"name": "fermi-dirac", "width": 0.05}, "kpts": {"density": 12.0, "gamma": true}, "nbands": "200%", "basis": "dzp", "mixer": {"method": "sum", "backend": "pulay", "beta": 0.15, "history": 8, "weight": 100}, "convergence": {"energy": 0.0005, "density": 0.0001, "eigenstates": 4e-08, "bands": "CBM+3.0"}}

key_value_pairs:
  {"x": "Zr", "y": "Br", "n": 2, "workfunction": 5.539331470113904, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2Br6_32703_0/O/model_1", "uid": "Zr2Br6O", "adsorbate": "O", "coverage": 0.5, "eads": -1.7981404641857175}


unique_id: fd2f8a42ac49c968d7ef55cacdc6f0ca
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Zr", "y": "Br", "n": 4, "workfunction": 4.82866460130554, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2Br6_32703_0/O/model_1/new", "uid": "Zr4Br12O", "adsorbate": "O", "coverage": 0.25, "eads": -2.0087148998647812}


unique_id: 818c5267ff86266c64cc7420c25e2dce
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Zr", "y": "Br", "n": 2, "workfunction": 6.085999013237869, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2Br6_32703_0/O/model_1/2x_new", "uid": "Zr2Br6O2", "adsorbate": "O", "coverage": 1.0, "eads": 0.16000083399213239}


unique_id: f2ff39e5603affd47f0be98a5f17cd81
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Zr", "y": "Cl", "n": 2, "workfunction": 4.235391237382505, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2Cl6_35315_0", "uid": "Zr2Cl6"}


unique_id: 169fe6b4eda31ef7105766efce358e00
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Zr", "y": "Cl", "n": 2, "workfunction": 5.776292914710028, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2Cl6_35315_0/brint/model_1", "uid": "Zr2Cl6H", "adsorbate": "H", "coverage": 0.5, "eads": 0.5386994082520555}


unique_id: e730ae24caf8f2110d4ffaae4ae96a8a
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Zr", "y": "Cl", "n": 4, "workfunction": 5.108513158221369, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2Cl6_35315_0/brint/model_1/new", "uid": "Zr4Cl12H", "adsorbate": "H", "coverage": 0.25, "eads": 0.18009082115895403}


unique_id: 14d48d8579335fd041e4beaad91bfb97
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Zr", "y": "Cl", "n": 2, "workfunction": 6.827832553970237, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2Cl6_35315_0/brint/model_1/2x_new", "uid": "Zr2Cl6H2", "adsorbate": "H", "coverage": 1.0, "eads": 1.0304794461127056}


unique_id: 3d67da6a85bde1230c63dabe1f404698
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Zr", "y": "Cl", "n": 8, "workfunction": 4.646852916120558, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2Cl6_35315_0/brint/model_1/4x_new", "uid": "Zr8Cl24H", "adsorbate": "H", "coverage": 0.125, "eads": 0.05753089113738774}


unique_id: 3ead8299c5aee397f1561c18a03df784
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Zr", "y": "Cl", "n": 2, "workfunction": 5.7551546671740725, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2Cl6_35315_0/O/model_1", "uid": "Zr2Cl6O", "adsorbate": "O", "coverage": 0.5, "eads": -1.941484937800663}


unique_id: c82b50c6e14aee519354f2be6f2052d3
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Zr", "y": "Cl", "n": 4, "workfunction": 4.873470740449466, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2Cl6_35315_0/O/model_1/new", "uid": "Zr4Cl12O", "adsorbate": "O", "coverage": 0.25, "eads": -2.124239372613811}


unique_id: d2dc7d6bab46a8a79520a4d4510d0eec
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Zr", "y": "Cl", "n": 2, "workfunction": 5.910755477368868, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2Cl6_35315_0/O/model_1/2x_new", "uid": "Zr2Cl6O2", "adsorbate": "O", "coverage": 1.0, "eads": 0.31907795683865814}


unique_id: cc53a571594167787ad50609ef911b68
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Zr", "y": "I", "n": 2, "workfunction": 4.073732948053077, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2I6_5910008_0", "uid": "Zr2I6"}


unique_id: cd27a7a1471493af5e183856952aef69
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Zr", "y": "I", "n": 2, "workfunction": 5.0870094756807465, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2I6_5910008_0/brint/model_1", "uid": "Zr2I6H", "adsorbate": "H", "coverage": 0.5, "eads": 0.34378781267389336}


unique_id: 6fa78248447a7fd639f1ba5f07c9f642
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Zr", "y": "I", "n": 4, "workfunction": 4.645598727657949, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2I6_5910008_0/brint/model_1/new", "uid": "Zr4I12H", "adsorbate": "H", "coverage": 0.25, "eads": 0.05987476410211734}


unique_id: 3d99f8963fc84b03e623e8a978ccf83d
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Zr", "y": "I", "n": 2, "workfunction": 5.023446878300488, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2I6_5910008_0/brint/model_1/2x_new", "uid": "Zr2I6H2", "adsorbate": "H", "coverage": 1.0, "eads": -0.02313486018761246}


unique_id: 3aa24b22716d293c315d1c6fa7072cdf
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Zr", "y": "I", "n": 8, "workfunction": 4.38266092925845, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2I6_5910008_0/brint/model_1/4x_new", "uid": "Zr8I24H", "adsorbate": "H", "coverage": 0.125, "eads": -0.11226540716723044}


unique_id: 81233608151af289e2829ea81d9ae741
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Zr", "y": "I", "n": 2, "workfunction": 5.28620229005751, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2I6_5910008_0/O/model_1", "uid": "Zr2I6O", "adsorbate": "O", "coverage": 0.5, "eads": -1.6284889070072772}


unique_id: 5ac75541e5570682174dbf4a0b1eac01
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Zr", "y": "I", "n": 4, "workfunction": 4.676635038907747, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2I6_5910008_0/O/model_1/new", "uid": "Zr4I12O", "adsorbate": "O", "coverage": 0.25, "eads": -1.9118973193617244}


unique_id: effa2206e8a56bd88d0949b06b5845d7
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Zr", "y": "I", "n": 2, "workfunction": 5.227842983440873, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Zr2I6_5910008_0/O/model_1/2x_new", "uid": "Zr2I6O2", "adsorbate": "O", "coverage": 1.0, "eads": -0.7295724015694809}


unique_id: f93aac7982bb2412dc4ae76e9e58901e
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "I", "n": 2, "workfunction": 3.661329232884838, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2I6_23947_0", "uid": "Hf2I6"}


unique_id: 65e8bec0f2f5cc79863b3f506abdc9c5
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "I", "n": 2, "workfunction": 4.798141459208827, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2I6_23947_0/brint/model_1", "uid": "Hf2I6H", "adsorbate": "H", "coverage": 0.5, "eads": 0.16070604835237923}


unique_id: e06b08696dbef26612da88c715181d0b
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "I", "n": 4, "workfunction": 4.275559678893474, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2I6_23947_0/brint/model_1/new", "uid": "Hf4I12H", "adsorbate": "H", "coverage": 0.25, "eads": -0.15877022367738114}


unique_id: cc1f92f10f596fcf40d6198a45715aba
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "I", "n": 2, "workfunction": 5.3936153475536015, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2I6_23947_0/brint/model_1/2x_new", "uid": "Hf2I6H2", "adsorbate": "H", "coverage": 1.0, "eads": 0.42327059959211333}


unique_id: 5ce89fd63e725cf6a0c367ca558f008d
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "I", "n": 8, "workfunction": 3.9906584046629456, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2I6_23947_0/brint/model_1/4x_new", "uid": "Hf8I24H", "adsorbate": "H", "coverage": 0.125, "eads": -0.3516906372336752}


unique_id: 897706b9619bccaa9ff25cc8b95f8da1
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "I", "n": 2, "workfunction": 5.024383304000564, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2I6_23947_0/O/model_1", "uid": "Hf2I6O", "adsorbate": "O", "coverage": 0.5, "eads": -2.004460563106914}


unique_id: e5d27ad9784ede3a0557eaab73049dbb
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "I", "n": 4, "workfunction": 4.323951913139344, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2I6_23947_0/O/model_1/new", "uid": "Hf4I12O", "adsorbate": "O", "coverage": 0.25, "eads": -2.434114210657736}


unique_id: 7694a100017694fdb5a9377a15b5b39e
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "I", "n": 2, "workfunction": 5.954725097388992, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2I6_23947_0/O/model_1/2x_new", "uid": "Hf2I6O2", "adsorbate": "O", "coverage": 1.0, "eads": -0.8293170939066208}


unique_id: 8d94491e3a1ce957b2831bd48cfaf7b7
username: jensj
calculator: gpaw
calculator_parameters:
  {"mode": {"name": "pw", "ecut": 800}, "xc": "BEEF-vdW", "occupations": {"name": "fermi-dirac", "width": 0.05}, "kpts": {"density": 12.0, "gamma": true}, "nbands": "200%", "basis": "dzp", "mixer": {"method": "fullspin", "backend": "pulay"}, "convergence": {"energy": 0.0005, "density": 0.0001, "eigenstates": 4e-08, "bands": "CBM+3.0"}}

key_value_pairs:
  {"x": "Ti", "y": "I", "n": 2, "workfunction": 4.8549710873962235, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2I6_1528315_0", "uid": "Ti2I6"}


unique_id: b969d20e0b339775a04e5278a39c181d
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Ti", "y": "I", "n": 2, "workfunction": 5.368191739424056, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2I6_1528315_0/brint/model_1", "uid": "Ti2I6H", "adsorbate": "H", "coverage": 0.5, "eads": 0.873621911882422}


unique_id: 5ef54d9fd068d60890c5e205996239f5
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Ti", "y": "I", "n": 4, "workfunction": 5.0470439882881015, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2I6_1528315_0/brint/model_1/new", "uid": "Ti4I12H", "adsorbate": "H", "coverage": 0.25, "eads": 0.8367570580559214}


unique_id: ac78c91335fcd6894f2a996465a7a6a4
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Ti", "y": "I", "n": 2, "workfunction": 5.525107204082783, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2I6_1528315_0/brint/model_1/2x_new", "uid": "Ti2I6H2", "adsorbate": "H", "coverage": 1.0, "eads": 1.0204436702090316}


unique_id: 4662299258bc2c9de836462d0ba3ea6c
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Ti", "y": "I", "n": 8, "workfunction": 4.9470168947533955, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2I6_1528315_0/brint/model_1/4x_new", "uid": "Ti8I24H", "adsorbate": "H", "coverage": 0.125, "eads": 0.9207529521742099}


unique_id: 866d255d8fce6d3f9874b74c684054a4
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Ti", "y": "I", "n": 2, "workfunction": 5.650018799670049, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2I6_1528315_0/O/model_1", "uid": "Ti2I6O", "adsorbate": "O", "coverage": 0.5, "eads": -0.7468120682424164}


unique_id: 6e66345d73c2e26f04d348d82c941e2e
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Ti", "y": "I", "n": 4, "workfunction": 5.109332662482119, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2I6_1528315_0/O/model_1/new", "uid": "Ti4I12O", "adsorbate": "O", "coverage": 0.25, "eads": -0.8659751158697695}


unique_id: 91fa739aa6fbc2d161620cf952885d79
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Ti", "y": "I", "n": 2, "workfunction": 5.667343069293759, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2I6_1528315_0/O/model_1/2x_new", "uid": "Ti2I6O2", "adsorbate": "O", "coverage": 1.0, "eads": -0.8563570759374493}


unique_id: ccaa3fe2109f9007bc28f9f9a1b65f71
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "Cl", "n": 2, "workfunction": 3.6779227326373656, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2Cl6_AB3", "uid": "Hf2Cl6"}


unique_id: 5ae1fd1b399edaf3cce27bed375c9f65
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "Cl", "n": 2, "workfunction": 5.347878840160284, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2Cl6_AB3/brint/model_1", "uid": "Hf2Cl6H", "adsorbate": "H", "coverage": 0.5, "eads": 0.21767480468690614}


unique_id: 69b6f541eb577bccf76d05a52ad8b1b4
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "Cl", "n": 4, "workfunction": 4.611383366895043, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2Cl6_AB3/brint/model_1/new", "uid": "Hf4Cl12H", "adsorbate": "H", "coverage": 0.25, "eads": -0.17137760768321364}


unique_id: 6275ea7df356836f3de66b69a856be85
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "Cl", "n": 2, "workfunction": 5.747482509523087, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2Cl6_AB3/brint/model_1/2x_new", "uid": "Hf2Cl6H2", "adsorbate": "H", "coverage": 1.0, "eads": -0.18479680257940068}


unique_id: ef778225f904f3abe37f8f9568910687
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "Cl", "n": 8, "workfunction": 4.0920258443287185, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2Cl6_AB3/brint/model_1/4x_new", "uid": "Hf8Cl24H", "adsorbate": "H", "coverage": 0.125, "eads": -0.30970460076594186}


unique_id: 734e14bfc89e3f3d7d018d465c8d8739
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "Cl", "n": 2, "workfunction": 5.347602834660522, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2Cl6_AB3/O/model_1", "uid": "Hf2Cl6O", "adsorbate": "O", "coverage": 0.5, "eads": -2.4932238942045437}


unique_id: 946f4bccdc257ecd7985fc22500ac9f9
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "Cl", "n": 4, "workfunction": 4.437384202052018, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2Cl6_AB3/O/model_1/new", "uid": "Hf4Cl12O", "adsorbate": "O", "coverage": 0.25, "eads": -2.757592418993209}


unique_id: 45d97d921c714125a5c78620c517dcd7
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "Cl", "n": 2, "workfunction": 7.450008178144424, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2Cl6_AB3/O/model_1/2x_new", "uid": "Hf2Cl6O2", "adsorbate": "O", "coverage": 1.0, "eads": 0.3662546238739033}


unique_id: ec66afb77431138dcfb57ad4506a745d
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "Br", "n": 2, "workfunction": 3.6880512860687076, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2Br6_AB3", "uid": "Hf2Br6"}


unique_id: 7ec4665d2dd1559b4796826e496e1ef8
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "Br", "n": 2, "workfunction": 5.153032971300839, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2Br6_AB3/brint/model_1", "uid": "Hf2Br6H", "adsorbate": "H", "coverage": 0.5, "eads": 0.2039906803321383}


unique_id: c6b80c3b9faf0c0ef0cce43fde1294f8
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "Br", "n": 4, "workfunction": 4.5101051598452635, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2Br6_AB3/brint/model_1/new", "uid": "Hf4Br12H", "adsorbate": "H", "coverage": 0.25, "eads": -0.16124909761117756}


unique_id: 9edc550eca0f6162215a5e0cc0c2b370
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "Br", "n": 2, "workfunction": 5.785806855247831, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2Br6_AB3/brint/model_1/2x_new", "uid": "Hf2Br6H2", "adsorbate": "H", "coverage": 1.0, "eads": 0.41753298473713407}


unique_id: ca31f35d45986689eb9dfd0e31969e23
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "Br", "n": 8, "workfunction": 4.0628574052430855, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2Br6_AB3/brint/model_1/4x_new", "uid": "Hf8Br24H", "adsorbate": "H", "coverage": 0.125, "eads": -0.33399000535098544}


unique_id: 85029593e39b0b02bb2f755a046d1f9f
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "Br", "n": 2, "workfunction": 5.134446904059428, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2Br6_AB3/O/model_1", "uid": "Hf2Br6O", "adsorbate": "O", "coverage": 0.5, "eads": -2.3081358925039517}


unique_id: 3f663d5555a562366b3e2bb549b20760
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "Br", "n": 4, "workfunction": 4.416452049211391, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2Br6_AB3/O/model_1/new", "uid": "Hf4Br12O", "adsorbate": "O", "coverage": 0.25, "eads": -2.6025807485025148}


unique_id: a60716223ce7d505e14b07bdf84730cd
username: jensj
calculator: gpaw
key_value_pairs:
  {"x": "Hf", "y": "Br", "n": 2, "workfunction": 6.339407691798444, "folder": "/home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Hf2Br6_AB3/O/model_1/2x_new", "uid": "Hf2Br6O2", "adsorbate": "O", "coverage": 1.0, "eads": -0.37082710445404743}


# text_key_values

key: folder
value:
  /home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2Br6-AB3-11-d-e-0/brint/model_1/2x_new


key: folder
value:
  /home/niflheim/hadeelm/workflow/Jan/rattle_structure/group_1/Ti2Br6-AB3-11-d-e-0/brint/model_1/4x_new


