# systems

unique_id: 3bf2e82da94b39231abc5042fbe44c83
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
constraints:
  [{"name": "FixAtoms", "kwargs": {"indices": [0, 1, 2, 3, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 18, 19, 20, 21, 24, 25, 27, 28, 30, 31, 32, 33, 34]}}]

key_value_pairs:
  {"kpts": "4x4", "abs_mag": 28.1, "xc": "BEEF-vdW", "tot_mag": 24.04, "fmaxout": 0.018566633388326436, "surf_sym": 1, "nbands": -30, "vacuum": 10.722, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH3", "ads": "CH3", "layers": 4, "bulk": "Ni", "term": "Ni", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Ni", "facet": "(211)", "supercell": "3x3", "site": "bridge"}


unique_id: 66d75ca62e1e91f86a65c6f6352f1161
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
constraints:
  [{"name": "FixAtoms", "kwargs": {"indices": [9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35]}}]

key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.02024342637133617, "surf_sym": 1, "nbands": -30, "vacuum": 19.378, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH3", "ads": "CH3", "layers": 4, "bulk": "Ag", "term": "Ag", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Ag", "facet": "(211)", "supercell": "3x3", "site": "top"}


unique_id: 22dc94f2523aa073c6145563ee3e5f91
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
constraints:
  [{"name": "FixAtoms", "kwargs": {"indices": [9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35]}}]

key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.02282334945061241, "surf_sym": 1, "nbands": -30, "vacuum": 19.44, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH3", "ads": "CH3", "layers": 4, "bulk": "Ag", "term": "Ag", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Ag", "facet": "(211)", "supercell": "3x3", "site": "bridge"}


unique_id: 896290fb34e29ca3a601d92d47892da3
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
constraints:
  [{"name": "FixAtoms", "kwargs": {"indices": [9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35]}}]

key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.02376767493784878, "surf_sym": 1, "nbands": -30, "vacuum": 18.607, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH3", "ads": "CH3", "layers": 4, "bulk": "Ir", "term": "Ir", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Ir", "facet": "(211)", "supercell": "3x3", "site": "bridge"}


unique_id: 4f5e4e175388442ed180e3ea131e428d
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.024522204817039497, "surf_sym": 1, "nbands": -30, "vacuum": 18.586, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH3", "ads": "CH3", "layers": 4, "bulk": "Ir", "term": "Ir", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Ir", "facet": "(211)", "supercell": "3x3", "site": "top"}


unique_id: 4dd3af7cb07be05c63aebeb0f2bd651d
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
constraints:
  [{"name": "FixAtoms", "kwargs": {"indices": [0, 1, 2, 3, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 18, 19, 20, 21, 24, 25, 27, 28, 30, 31, 32, 33, 34]}}]

key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.019314173108020315, "surf_sym": 1, "nbands": -30, "vacuum": 10.787, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH3", "ads": "CH3", "layers": 4, "bulk": "Ru", "term": "Ru", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Ru", "facet": "(211)", "supercell": "3x3", "site": "bridge"}


unique_id: 5198af65e2bbf3bd32602a07161f4ed1
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
constraints:
  [{"name": "FixAtoms", "kwargs": {"indices": [0, 1, 2, 3, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 18, 19, 20, 21, 24, 25, 27, 28, 30, 31, 32, 33, 34]}}]

key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.019866104731838606, "surf_sym": 1, "nbands": -30, "vacuum": 10.746, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH3", "ads": "CH3", "layers": 4, "bulk": "Cu", "term": "Cu", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Cu", "facet": "(211)", "supercell": "3x3", "site": "bridge"}


unique_id: bf96463aae27cfdbef04f325707fb3fb
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.01773902344341516, "surf_sym": 1, "nbands": -30, "vacuum": 10.801, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH3", "ads": "CH3", "layers": 4, "bulk": "Re", "term": "Re", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Re", "facet": "(211)", "supercell": "3x3", "site": "bridge"}


unique_id: 93dfeb8bfc192dabb6bf02005c83f48f
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.01837183251434723, "surf_sym": 1, "nbands": -30, "vacuum": 10.815, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH3", "ads": "CH3", "layers": 4, "bulk": "Pt", "term": "Pt", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Pt", "facet": "(211)", "supercell": "3x3", "site": "top"}


unique_id: 7066691a244afd14f288e0b4e15703cd
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.012572964678724844, "surf_sym": 1, "nbands": -30, "vacuum": 10.787, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH3", "ads": "CH3", "layers": 4, "bulk": "Rh", "term": "Rh", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Rh", "facet": "(211)", "supercell": "3x3", "site": "bridge"}


unique_id: c3a766914732d2cb2a9446baf2907b4d
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.026444245760281364, "surf_sym": 1, "nbands": -30, "vacuum": 10.858, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH3", "ads": "CH3", "layers": 4, "bulk": "Au", "term": "Au", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Au", "facet": "(211)", "supercell": "3x3", "site": "top"}


unique_id: e9031c2d2b462846c6307d5c301a73a7
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.015191652782499381, "surf_sym": 1, "nbands": -30, "vacuum": 10.814, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH3", "ads": "CH3", "layers": 4, "bulk": "Pd", "term": "Pd", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Pd", "facet": "(211)", "supercell": "3x3", "site": "top"}


unique_id: 90ea9bc8d171c225f943d5c3643d2028
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
key_value_pairs:
  {"kpts": "4x4", "abs_mag": 26.64, "xc": "BEEF-vdW", "tot_mag": 22.75, "fmaxout": 0.026805291532019142, "surf_sym": 1, "nbands": -30, "vacuum": 10.722, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH", "ads": "CH", "layers": 4, "bulk": "Ni", "term": "Ni", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Ni", "facet": "(211)", "supercell": "3x3", "site": "3fold"}


unique_id: e9c61070617c50a91cefc30c83bb7768
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.019063805807443227, "surf_sym": 1, "nbands": -30, "vacuum": 10.801, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH", "ads": "CH", "layers": 4, "bulk": "Re", "term": "Re", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Re", "facet": "(211)", "supercell": "3x3", "site": "bridge"}


unique_id: 97082cb647dd9de9d495c886b1a6bfbd
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.012734295211146687, "surf_sym": 1, "nbands": -30, "vacuum": 10.814, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH", "ads": "CH", "layers": 4, "bulk": "Pd", "term": "Pd", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Pd", "facet": "(211)", "supercell": "3x3", "site": "3fold", "delta_energy": 1.4412037293816375, "delta_e_co": -1.1623754696407822}


unique_id: 1457c5bfe99aa171acfffbac2e0b81c4
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
key_value_pairs:
  {"kpts": "4x4", "abs_mag": 27.48, "xc": "BEEF-vdW", "tot_mag": 23.46, "fmaxout": 0.026278427827033934, "surf_sym": 1, "nbands": -30, "vacuum": 10.722, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH2", "ads": "CH2-0", "layers": 4, "bulk": "Ni", "term": "Ni", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Ni", "facet": "(211)", "supercell": "3x3", "site": "bridge", "delta_energy": 1.1026474999094873, "delta_e_co": -1.5009316991129324}


unique_id: ab0f37427b379d76db8a54360afce4c0
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
key_value_pairs:
  {"kpts": "4x4", "abs_mag": 67.6, "xc": "BEEF-vdW", "tot_mag": 59.12, "fmaxout": 0.02224131599817788, "surf_sym": 1, "nbands": -30, "vacuum": 10.722, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH2", "ads": "CH2-0", "layers": 4, "bulk": "Co", "term": "Co", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Co", "facet": "(211)", "supercell": "3x3", "site": "bridge", "delta_energy": 1.0555327554180778, "delta_e_co": -1.548046443604342}


unique_id: 2ee1878b380b2a6a42547320d9e8d91a
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.02344284451044849, "surf_sym": 1, "nbands": -30, "vacuum": 10.858, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH2", "ads": "CH2-0", "layers": 4, "bulk": "Au", "term": "Au", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Au", "facet": "(211)", "supercell": "3x3", "site": "bridge", "delta_energy": 2.0447524538836817, "delta_e_co": -0.5588267451387381}


unique_id: a953c14a055f6e57989d10a25de83405
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
constraints:
  [{"name": "FixAtoms", "kwargs": {"indices": [12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35]}}]

key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.015679341907931164, "surf_sym": 1, "nbands": -30, "vacuum": 19.466, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH2", "ads": "CH2-0", "layers": 4, "bulk": "Ag", "term": "Ag", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Ag", "facet": "(211)", "supercell": "3x3", "site": "bridge", "delta_energy": 2.78433905565236, "delta_e_co": 0.18075985662994043}


unique_id: 5e37cf18c30d1e9da4929836f2fff14a
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.026159353891657033, "surf_sym": 1, "nbands": -30, "vacuum": 19.473, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH2", "ads": "CH2-0", "layers": 4, "bulk": "Ag", "term": "Ag", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Ag", "facet": "(211)", "supercell": "3x3", "site": "bridge"}


unique_id: 86479811d0a4e6fd68c23e1016456f11
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.01473644733788749, "surf_sym": 1, "nbands": -30, "vacuum": 18.677, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH2", "ads": "CH2-0", "layers": 4, "bulk": "Ir", "term": "Ir", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Ir", "facet": "(211)", "supercell": "3x3", "site": "bridge", "delta_energy": 0.4073389237170133, "delta_e_co": -2.1962402753054064}


unique_id: e8b40117d96cf2a580aca0d90fdbef17
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.023516047420909274, "surf_sym": 1, "nbands": -30, "vacuum": 10.860844376720356, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 0, "species": "", "ads": "clean", "layers": 4, "bulk": "Ag", "term": "Ag", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Ag", "facet": "(211)", "supercell": "3x3"}


unique_id: 71626ab213a7f93d512ddaaf69ed923b
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
constraints:
  [{"name": "FixAtoms", "kwargs": {"indices": [12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35]}}]

key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.018935666250163824, "surf_sym": 1, "nbands": -30, "vacuum": 10.860844376720356, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 0, "species": "", "ads": "clean", "layers": 4, "bulk": "Ag", "term": "Ag", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Ag", "facet": "(211)", "supercell": "3x3"}


unique_id: 39fa5b4d6195836e33d1fc872e41d4e4
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.024278407334543322, "surf_sym": 1, "nbands": -30, "vacuum": 10.0, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 0, "species": "", "ads": "clean", "layers": 4, "bulk": "Ru", "term": "Ru", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Ru", "facet": "(211)", "supercell": "3x3"}


unique_id: 5d99ce5776c99d9782dfba21acbf6a18
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
key_value_pairs:
  {"kpts": "4x4", "abs_mag": 28.63, "xc": "BEEF-vdW", "tot_mag": 24.56, "fmaxout": 0.0160641442179893, "surf_sym": 1, "nbands": -30, "vacuum": 10.0, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 0, "species": "", "ads": "clean", "layers": 4, "bulk": "Ni", "term": "Ni", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Ni", "facet": "(211)", "supercell": "3x3"}


unique_id: 93fb6fa9cb743298c4b89bf514fc8c68
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.021019611412769652, "surf_sym": 1, "nbands": -30, "vacuum": 10.814, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH2", "ads": "CH2-0", "layers": 4, "bulk": "Pt", "term": "Pt", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Pt", "facet": "(211)", "supercell": "3x3", "site": "bridge", "delta_energy": 0.5980956309655241, "delta_e_co": -2.0054835680568956}


unique_id: a109e9c7bc31ceedcf1850efa19fd923
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.02239905919474486, "surf_sym": 1, "nbands": -30, "vacuum": 10.814, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 1, "species": "CH2", "ads": "CH2-0", "layers": 4, "bulk": "Pd", "term": "Pd", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Pd", "facet": "(211)", "supercell": "3x3", "site": "bridge", "delta_energy": 1.189925840503399, "delta_e_co": -1.4136533585190207}


unique_id: 1736656261e1076fa81a0588ec1161f3
username: mhangaard
calculator: espresso
calculator_parameters: {}
data: null
constraints:
  [{"name": "FixAtoms", "kwargs": {"indices": [12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35]}}]

key_value_pairs:
  {"kpts": "4x4", "abs_mag": 0, "xc": "BEEF-vdW", "tot_mag": 0, "fmaxout": 0.014835686978029112, "surf_sym": 1, "nbands": -30, "vacuum": 10.820408466379803, "phase": "fcc", "dw": 5000.0, "psp": "gbrv1.5pbe", "n": 0, "species": "", "ads": "clean", "layers": 4, "bulk": "Al", "term": "Al", "pw": 500.0, "surf_lattice": "step", "ligand": "None", "name": "Al", "facet": "(211)", "supercell": "3x3"}


unique_id: 8e7447450ea89778f39cc30be593ed60
username: mhangaard
calculator: espresso
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