# systems

unique_id: 311d3512e561de9113fb54cc51971147
username: ivca
calculator: gpaw
data: null
constraints:
  [{"name": "FixAtoms", "kwargs": {"indices": [8, 9, 10, 11, 12, 13, 14, 15, 24, 25, 26, 27, 28, 29, 30, 31, 40, 41, 42, 43, 44, 45, 46, 47, 56, 57, 58, 59, 60, 61, 62, 63, 72, 73, 74, 75, 76, 77, 78, 79, 88, 89, 90, 91, 92, 93, 94, 95, 104, 105, 106, 107, 108, 109, 110, 111, 120, 121, 122, 123, 124, 125, 126, 127, 136, 137, 138, 139, 140, 141, 142, 143, 152, 153, 154, 155, 156, 157, 158, 159, 168, 169, 170, 171, 172, 173, 174, 175, 184, 185, 186, 187, 188, 189, 190, 191]}}]

calculator_parameters:
  {"kpts": [1, 1, 1], "occupations": {"width": 0.10000000000000001, "name": "fermi-dirac"}, "xc": "PBE", "basis": "dzp", "mixer": {"beta": 0.050000000000000003, "nmaxold": 5, "method": "separate", "weight": 100.0, "backend": "pulay"}, "nbands": -50, "mode": {"ecut": 500.0, "name": "pw"}, "maxiter": 3000, "convergence": {"density": 0.0001, "bands": -10, "energy": 0.00050000000000000001, "forces": Infinity, "eigenstates": 4.0000000000000001e-08}, "idiotproof": false}

key_value_pairs:
  {"project": "cooperative_binding", "gap_pbe": 0.65083747417737237, "en_rpbe": -1514.5007709786805, "fragment": "H", "en_pbe": -825.3080831378461, "surface": "ZnO"}


unique_id: 528eb770cc2da98053eae7c61356cd69
username: ivca
calculator: gpaw
data: null
calculator_parameters:
  {"kpts": [1, 1, 1], "symmetry": {"symmorphic": true, "point_group": false, "time_reversal": false, "tolerance": 9.9999999999999995e-08}, "occupations": {"width": 0.099999964606188582, "name": "fermi-dirac"}, "xc": "PBE", "basis": "dzp", "mixer": {"beta": 0.050000000000000003, "nmaxold": 5, "method": "separate", "weight": 100.0, "backend": "pulay"}, "setups": {"null": "paw"}, "lmax": 2, "nbands": 900, "mode": {"ecut": 499.99982303094288, "name": "pw"}, "stencils": [3, 3], "convergence": {"density": 0.0001, "bands": -10, "energy": 0.00049999982303094287, "forces": Infinity, "eigenstates": 4.0000000000000001e-08}, "spinpol": false, "idiotproof": false}

key_value_pairs:
  {"project": "cooperative_binding", "gap_pbe": 0.029908893445361073, "en_rpbe": -2805.3354525522991, "fragment": "Hm", "en_pbe": -1681.6791434405059, "surface": "BaHfO3_Hf"}


unique_id: 699b492f37699c6b9e9b41f929c25f09
username: ivca
calculator: gpaw
data: null
constraints:
  [{"name": "FixAtoms", "kwargs": {"indices": [8, 9, 10, 11, 12, 13, 14, 15, 24, 25, 26, 27, 28, 29, 30, 31, 40, 41, 42, 43, 44, 45, 46, 47, 56, 57, 58, 59, 60, 61, 62, 63, 72, 73, 74, 75, 76, 77, 78, 79, 88, 89, 90, 91, 92, 93, 94, 95]}}]

calculator_parameters:
  {"kpts": [1, 1, 1], "occupations": {"width": 0.10000000000000001, "name": "fermi-dirac"}, "xc": "PBE", "basis": "dzp", "mixer": {"beta": 0.050000000000000003, "nmaxold": 5, "method": "separate", "weight": 100.0, "backend": "pulay"}, "nbands": -50, "mode": {"ecut": 500.0, "name": "pw"}, "maxiter": 3000, "convergence": {"density": 0.0001, "bands": -10, "energy": 0.00050000000000000001, "forces": Infinity, "eigenstates": 4.0000000000000001e-08}, "spinpol": false, "idiotproof": false}

key_value_pairs:
  {"project": "cooperative_binding", "gap_pbe": 0.40062303691626028, "en_rpbe": -801.86877988954996, "fragment": "H2-SO4", "en_pbe": -858.63725599999998, "surface": "ZnO"}


unique_id: a5813d39de8ab803e32a7b895d39b6d9
username: ivca
calculator: gpaw
data: null
constraints:
  [{"name": "FixAtoms", "kwargs": {"indices": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179]}}]

calculator_parameters:
  {"kpts": [1, 1, 1], "basis": "dzp", "xc": "PBE", "occupations": {"width": 0.10000000000000001, "name": "fermi-dirac"}, "mixer": {"beta": 0.050000000000000003, "nmaxold": 5, "method": "separate", "weight": 100.0, "backend": "pulay"}, "mode": {"ecut": 500.0, "name": "pw"}, "maxiter": 3000, "convergence": {"density": 0.0001, "bands": -10, "energy": 0.00050000000000000001, "forces": Infinity, "eigenstates": 4.0000000000000001e-08}, "spinpol": false, "idiotproof": false}

key_value_pairs:
  {"project": "cooperative_binding", "gap_pbe": 1.3519943611124825, "en_rpbe": -2146.0590203420743, "fragment": "3HO-3H", "en_pbe": -1636.4801049593909, "surface": "TiO2_110"}


unique_id: 4667452457fc9631037f902bd741466f
username: ivca
calculator: gpaw
data: null
calculator_parameters:
  {"kpts": [1, 1, 1], "symmetry": {"symmorphic": true, "point_group": false, "time_reversal": false, "tolerance": 9.9999999999999995e-08}, "occupations": {"width": 0.099999964606188582, "name": "fermi-dirac"}, "xc": "PBE", "basis": "dzp", "mixer": {"beta": 0.050000000000000003, "nmaxold": 5, "method": "separate", "weight": 100.0, "backend": "pulay"}, "setups": {"null": "paw"}, "lmax": 2, "nbands": 700, "mode": {"ecut": 499.99982303094288, "name": "pw"}, "stencils": [3, 3], "convergence": {"density": 0.0001, "bands": -10, "energy": 0.00049999982303094287, "forces": Infinity, "eigenstates": 4.0000000000000001e-08}, "spinpol": false, "idiotproof": false}

key_value_pairs:
  {"project": "cooperative_binding", "gap_pbe": 0.19923678866041278, "en_rpbe": -1322.2467900077831, "fragment": "Hm", "en_pbe": -886.50850068507759, "surface": "CaO_001"}


unique_id: 85f206906d76771c49c40c5e04b03729
username: ivca
calculator: gpaw
data: null
calculator_parameters:
  {"kpts": [1, 1, 1], "symmetry": {"symmorphic": true, "point_group": false, "time_reversal": false, "tolerance": 9.9999999999999995e-08}, "occupations": {"width": 0.099999964606188582, "name": "fermi-dirac"}, "xc": "PBE", "basis": "dzp", "mixer": {"beta": 0.050000000000000003, "nmaxold": 5, "method": "separate", "weight": 100.0, "backend": "pulay"}, "setups": {"null": "paw"}, "lmax": 2, "nbands": 700, "mode": {"ecut": 499.99982303094288, "name": "pw"}, "stencils": [3, 3], "convergence": {"density": 0.0001, "bands": -10, "energy": 0.00049999982303094287, "forces": Infinity, "eigenstates": 4.0000000000000001e-08}, "spinpol": false, "idiotproof": false}

key_value_pairs:
  {"project": "cooperative_binding", "gap_pbe": 0.00052875161542853544, "en_rpbe": -1327.4330648662176, "fragment": "Cl", "en_pbe": -887.95310034911984, "surface": "CaO_001"}


unique_id: 91876e272605cf903e7151985d76b689
username: ivca
calculator: gpaw
data: null
constraints:
  [{"name": "FixAtoms", "kwargs": {"indices": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179]}}]

calculator_parameters:
  {"kpts": [1, 1, 1], "basis": "dzp", "xc": "PBE", "occupations": {"width": 0.10000000000000001, "name": "fermi-dirac"}, "mixer": {"beta": 0.050000000000000003, "nmaxold": 5, "method": "separate", "weight": 100.0, "backend": "pulay"}, "mode": {"ecut": 500.0, "name": "pw"}, "maxiter": 3000, "convergence": {"density": 0.0001, "bands": -20, "energy": 0.00050000000000000001, "forces": Infinity, "eigenstates": 4.0000000000000001e-08}, "spinpol": false, "idiotproof": false}

key_value_pairs:
  {"project": "cooperative_binding", "gap_pbe": 0.0104665058419941, "en_rpbe": -2420.9134556533345, "fragment": "3Hm", "en_pbe": -1345.7073329420068, "surface": "IrO2_110"}


unique_id: 66ca9b5fe17b04856e3a43cd2adc8fda
username: ivca
calculator: gpaw
data: null
constraints:
  [{"name": "FixAtoms", "kwargs": {"indices": [0, 1, 2, 3, 4, 5, 6, 7, 16, 17, 18, 19, 20, 21, 22, 23, 32, 33, 34, 35, 36, 37, 38, 39, 48, 49, 50, 51, 52, 53, 54, 55, 64, 65, 66, 67, 68, 69, 70, 71, 80, 81, 82, 83, 84, 85, 86, 87, 96, 97, 98, 99, 100, 101, 102, 103, 112, 113, 114, 115, 116, 117, 118, 119, 128, 129, 130, 131, 132, 133, 134, 135]}}]

calculator_parameters:
  {"kpts": [1, 1, 1], "basis": "dzp", "xc": "PBE", "occupations": {"width": 0.10000000000000001, "name": "fermi-dirac"}, "mixer": {"beta": 0.050000000000000003, "nmaxold": 5, "method": "separate", "weight": 100.0, "backend": "pulay"}, "mode": {"ecut": 500.0, "name": "pw"}, "maxiter": 3000, "convergence": {"density": 0.0001, "bands": -10, "energy": 0.00050000000000000001, "forces": Infinity, "eigenstates": 4.0000000000000001e-08}, "spinpol": false, "idiotproof": false}

key_value_pairs:
  {"project": "cooperative_binding", "gap_pbe": 1.3694055737420412, "en_rpbe": -1088.1107288541587, "fragment": "CH3O-H", "en_pbe": -632.72707329107118, "surface": "MgS"}


unique_id: 189ef77c60661fbddb653aaeb2ecd748
username: ivca
calculator: gpaw
data: null
calculator_parameters:
  {"kpts": [1, 1, 1], "symmetry": {"symmorphic": true, "point_group": true, "time_reversal": true, "tolerance": 9.9999999999999995e-08}, "occupations": {"width": 0.099999964606188582, "name": "fermi-dirac"}, "xc": "PBE", "basis": "dzp", "mixer": {"beta": 0.050000000000000003, "nmaxold": 5, "method": "separate", "weight": 100.0, "backend": "pulay"}, "setups": {"null": "paw"}, "lmax": 2, "nbands": 1010, "mode": {"ecut": 499.99982303094288, "name": "pw"}, "stencils": [3, 3], "convergence": {"density": 0.0001, "bands": -10, "energy": 0.00049999982303094287, "forces": Infinity, "eigenstates": 4.0000000000000001e-08}, "spinpol": false, "idiotproof": false}

key_value_pairs:
  {"project": "cooperative_binding", "gap_pbe": 0.056765525968349384, "en_rpbe": -2870.6166781927232, "fragment": "Hm", "en_pbe": -1815.7529334956675, "surface": "KTaO3_K"}


unique_id: 1e1f4272f14742715ade62d29516f9ef
username: ivca
calculator: gpaw
data: null
constraints:
  [{"name": "FixAtoms", "kwargs": {"indices": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179]}}]

calculator_parameters:
  {"kpts": [1, 1, 1], "basis": "dzp", "xc": "PBE", "occupations": {"width": 0.10000000000000001, "name": "fermi-dirac"}, "mixer": {"beta": 0.050000000000000003, "nmaxold": 5, "method": "separate", "weight": 100.0, "backend": "pulay"}, "mode": {"ecut": 500.0, "name": "pw"}, "maxiter": 3000, "convergence": {"density": 0.0001, "bands": -10, "energy": 0.00050000000000000001, "forces": Infinity, "eigenstates": 4.0000000000000001e-08}, "spinpol": false, "idiotproof": false}

key_value_pairs:
  {"project": "cooperative_binding", "gap_pbe": 0.038009860476044544, "en_rpbe": -2446.3174655737434, "fragment": "3HO", "en_pbe": -1365.6904457215903, "surface": "IrO2_110"}


unique_id: bb095ad95f372396e53f77b06bd6db60
username: ivca
calculator: gpaw
data: null
calculator_parameters:
  {"kpts": [1, 1, 1], "occupations": {"width": 0.099999964606188582, "name": "fermi-dirac"}, "xc": "PBE", "basis": "dzp", "mixer": {"beta": 0.050000000000000003, "nmaxold": 5, "method": "separate", "weight": 100.0, "backend": "pulay"}, "setups": {"null": "paw"}, "lmax": 2, "nbands": 692, "mode": {"ecut": 499.99982303094288, "name": "pw"}, "stencils": [3, 3], "convergence": {"density": 0.0001, "bands": -10, "energy": 0.00049999982303094287, "forces": Infinity, "eigenstates": 4.0000000000000001e-08}, "spinpol": false, "idiotproof": false}

key_value_pairs:
  {"project": "cooperative_binding", "gap_pbe": 2.6225062172319005, "en_rpbe": -2049.497025772338, "fragment": "2Hm-2H", "en_pbe": -1260.7022753200542, "surface": "La2O3"}


unique_id: a2ac6a295e223563024badcb767cef2c
username: ivca
calculator: gpaw
data: null
calculator_parameters:
  {"kpts": [1, 1, 1], "symmetry": {"symmorphic": true, "point_group": false, "time_reversal": false, "tolerance": 9.9999999999999995e-08}, "occupations": {"width": 0.099999964606188582, "name": "fermi-dirac"}, "xc": "PBE", "basis": "dzp", "mixer": {"beta": 0.050000000000000003, "nmaxold": 5, "method": "separate", "weight": 100.0, "backend": "pulay"}, "setups": {"null": "paw"}, "lmax": 2, "nbands": 800, "mode": {"ecut": 499.99982303094288, "name": "pw"}, "stencils": [3, 3], "convergence": {"density": 0.0001, "bands": -10, "energy": 0.00049999982303094287, "forces": Infinity, "eigenstates": 4.0000000000000001e-08}, "spinpol": false, "idiotproof": false}

key_value_pairs:
  {"project": "cooperative_binding", "gap_pbe": 0.049861701166545647, "en_rpbe": -2048.2286613441702, "fragment": "HO", "en_pbe": -1258.0676429026753, "surface": "La2O3"}


unique_id: bb38884e232154788334b17207fa651c
username: ivca
calculator: gpaw
data: null
calculator_parameters:
  {"kpts": [1, 1, 1], "symmetry": {"symmorphic": true, "point_group": false, "time_reversal": false, "tolerance": 9.9999999999999995e-08}, "occupations": {"width": 0.099999964606188582, "name": "fermi-dirac"}, "xc": "PBE", "basis": "dzp", "mixer": {"beta": 0.050000000000000003, "nmaxold": 5, "method": "separate", "weight": 100.0, "backend": "pulay"}, "setups": {"null": "paw"}, "lmax": 2, "nbands": 800, "mode": {"ecut": 499.99982303094288, "name": "pw"}, "stencils": [3, 3], "convergence": {"density": 0.0001, "bands": -10, "energy": 0.00049999982303094287, "forces": Infinity, "eigenstates": 4.0000000000000001e-08}, "spinpol": false, "idiotproof": false}

key_value_pairs:
  {"project": "cooperative_binding", "gap_pbe": 1.3907268929246113, "en_rpbe": -2130.7207467319417, "fragment": "CH3O-H", "en_pbe": -1623.5914655312372, "surface": "TiO2_110"}


unique_id: 899d7cd08e7f764abea51a5e078cf2cf
username: ivca
calculator: gpaw
data: null
calculator_parameters:
  {"kpts": [1, 1, 1], "symmetry": {"symmorphic": true, "point_group": false, "time_reversal": false, "tolerance": 9.9999999999999995e-08}, "occupations": {"width": 0.099999964606188582, "name": "fermi-dirac"}, "xc": "PBE", "basis": "dzp", "mixer": {"beta": 0.050000000000000003, "nmaxold": 5, "method": "separate", "weight": 100.0, "backend": "pulay"}, "setups": {"null": "paw"}, "lmax": 2, "nbands": 800, "mode": {"ecut": 499.99982303094288, "name": "pw"}, "stencils": [3, 3], "convergence": {"density": 0.0001, "bands": -10, "energy": 0.00049999982303094287, "forces": Infinity, "eigenstates": 4.0000000000000001e-08}, "spinpol": false, "idiotproof": false}

key_value_pairs:
  {"project": "cooperative_binding", "gap_pbe": 1.3874493088355824, "en_rpbe": -2112.9316554619513, "fragment": "HO-H", "en_pbe": -1607.3663285578841, "surface": "TiO2_110"}


unique_id: 56786915a53a8ea36138cff7cce24ea7
username: ivca
calculator: gpaw
data: null
constraints:
  [{"name": "FixAtoms", "kwargs": {"indices": [0, 1, 2, 3, 4, 5, 6, 7, 16, 17, 18, 19, 20, 21, 22, 23, 32, 33, 34, 35, 36, 37, 38, 39, 48, 49, 50, 51, 52, 53, 54, 55, 64, 65, 66, 67, 68, 69, 70, 71, 80, 81, 82, 83, 84, 85, 86, 87, 96, 97, 98, 99, 100, 101, 102, 103, 112, 113, 114, 115, 116, 117, 118, 119, 128, 129, 130, 131, 132, 133, 134, 135]}}]

calculator_parameters:
[cell repeats an earlier one in this file: 470 characters]

key_value_pairs:
  {"project": "cooperative_binding", "gap_pbe": 1.926983999613231, "en_rpbe": -1085.5675851898395, "fragment": "2HO-2H", "en_pbe": -629.62864261698564, "surface": "MgS"}


unique_id: 5dbb40f41790ce93791de951c16762cf
username: ivca
calculator: gpaw
data: null
calculator_parameters:
  {"kpts": [1, 1, 1], "symmetry": {"symmorphic": true, "point_group": true, "time_reversal": true, "tolerance": 9.9999999999999995e-08}, "occupations": {"width": 0.099999964606188582, "name": "fermi-dirac"}, "xc": "PBE", "basis": "dzp", "mixer": {"beta": 0.050000000000000003, "nmaxold": 5, "method": "separate", "weight": 100.0, "backend": "pulay"}, "setups": {"null": "paw"}, "lmax": 2, "nbands": 633, "mode": {"ecut": 499.99982303094288, "name": "pw"}, "stencils": [3, 3], "convergence": {"density": 0.0001, "bands": -10, "energy": 0.00049999982303094287, "forces": Infinity, "eigenstates": 4.0000000000000001e-08}, "spinpol": false, "idiotproof": false}

key_value_pairs:
  {"project": "cooperative_binding", "gap_pbe": 0.29512272717137622, "en_rpbe": -1179.1799214677053, "fragment": "CH3O-Hm", "en_pbe": -850.13370516518967, "surface": "MgO_001"}


unique_id: 1897d21025c6a9d4139c7d00461eb8ef
username: ivca
calculator: gpaw
data: null
calculator_parameters:
  {"kpts": [1, 1, 1], "symmetry": {"symmorphic": true, "point_group": false, "time_reversal": false, "tolerance": 9.9999999999999995e-08}, "occupations": {"width": 0.099999964606188582, "name": "fermi-dirac"}, "xc": "PBE", "basis": "dzp", "mixer": {"beta": 0.050000000000000003, "nmaxold": 5, "method": "separate", "weight": 100.0, "backend": "pulay"}, "setups": {"null": "paw"}, "lmax": 2, "nbands": 900, "mode": {"ecut": 499.99982303094288, "name": "pw"}, "stencils": [3, 3], "convergence": {"density": 0.0001, "bands": -10, "energy": 0.00049999982303094287, "forces": Infinity, "eigenstates": 4.0000000000000001e-08}, "spinpol": false, "idiotproof": false}

key_value_pairs:
  {"project": "cooperative_binding", "gap_pbe": 0.11012771743474348, "en_rpbe": -523.16103453283858, "fragment": "H", "en_pbe": -349.51303128393374, "surface": "RuO2_110"}


unique_id: ff650ce9150331146cb310fb7b7fc5ce
username: ivca
calculator: gpaw
data: null
calculator_parameters:
  {"kpts": [1, 1, 1], "symmetry": {"symmorphic": true, "point_group": false, "time_reversal": false, "tolerance": 9.9999999999999995e-08}, "occupations": {"width": 0.099999964606188582, "name": "fermi-dirac"}, "xc": "PBE", "basis": "dzp", "mixer": {"beta": 0.050000000000000003, "nmaxold": 5, "method": "separate", "weight": 100.0, "backend": "pulay"}, "setups": {"null": "paw"}, "lmax": 2, "nbands": 900, "mode": {"ecut": 499.99982303094288, "name": "pw"}, "stencils": [3, 3], "convergence": {"density": 0.0001, "bands": -10, "energy": 0.00049999982303094287, "forces": Infinity, "eigenstates": 4.0000000000000001e-08}, "spinpol": false, "idiotproof": false}

key_value_pairs:
  {"project": "cooperative_binding", "gap_pbe": 0.088277340872462751, "en_rpbe": -535.59522505193809, "fragment": "HO-H", "en_pbe": -360.07872813308541, "surface": "RuO2_110"}


unique_id: 19f9dd6edc7c8e1ca0d0d852071edaf0
username: ivca
calculator: gpaw
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 657 characters]

key_value_pairs:
  {"project": "cooperative_binding", "gap_pbe": 1.8864667246759059, "en_rpbe": -2091.5454757966095, "fragment": "CH3CO", "en_pbe": -1429.3832265724009, "surface": "SrTiO3_Sr"}


unique_id: ac15c7f3c6a10724b9ff5b63d77fd31e
username: ivca
calculator: gpaw
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 657 characters]

key_value_pairs:
  {"project": "cooperative_binding", "gap_pbe": 0.062925238917712845, "en_rpbe": -531.29435904279194, "fragment": "HO", "en_pbe": -355.84289607619627, "surface": "RuO2_110"}


unique_id: 2cc75087ef541ed736e9ec432b0516af
username: ivca
calculator: gpaw
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 657 characters]

key_value_pairs:
  {"project": "cooperative_binding", "gap_pbe": 2.1246228102536451, "en_rpbe": -1462.148548546852, "fragment": "HO-H", "en_pbe": -848.26728125323109, "surface": "SrO_001"}


unique_id: a0fca0d50b850c983fab164fd6c261e8
username: ivca
calculator: gpaw
data: null
constraints:
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