# systems

unique_id: eb958feb1cedee11dd4ff421403088f9
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "atomic_spins": "[  2.26865997e-02   5.26097217e-02  -1.06938126e-02   5.42659883e-03\n  -7.16673121e-03   2.27026349e-01   1.72238835e-01  -6.14183636e-02\n   6.35883258e-03   1.29318480e-02  -7.90755761e-02   3.47400192e-03\n   1.99916755e-01  -7.68137380e-02   3.75644993e-03   1.78014551e-01\n  -6.36633399e-02   1.73538888e-01  -4.14066144e-02   2.21822428e-03\n   1.34972274e-01   4.29766538e-03  -3.56059639e-04  -3.04342083e-04\n   1.22415385e-02  -4.75266759e-03   3.44753554e-03  -2.10513740e-04\n  -1.75793698e-04   6.25092658e-04   2.44774859e-03  -4.01212006e-04\n  -1.14800192e-04   5.05564367e-03  -8.89074317e-04  -3.15666764e-03\n  -9.59231129e-04  -5.73982513e-03  -2.85062192e-03  -2.43339377e-04\n  -3.32143869e-03  -4.92242168e-03   1.63571683e-03  -4.81476535e-03\n  -1.15114763e-03  -3.08554897e-04  -1.48483551e-03  -3.68241079e-03\n  -3.38118942e-04   2.26888245e-02   5.14060205e-02  -1.10118281e-02\n   5.39440228e-03  -7.26254710e-03   2.32264108e-01   1.75173982e-01\n  -6.24592513e-02   6.67453951e-03   1.32404060e-02  -8.07058855e-02\n   3.51065149e-03   2.01813618e-01  -7.78041508e-02   3.79847377e-03\n   1.79409871e-01  -6.42975373e-02   1.73859249e-01  -4.20137984e-02\n   2.24064130e-03   1.34401717e-01   3.70757492e-03  -3.70001643e-04\n  -3.07032786e-04   1.24553705e-02  -4.87607934e-03   3.47275055e-03\n  -2.17310221e-04  -1.84902124e-04   6.30174099e-04   2.52743204e-03\n  -4.06647080e-04  -1.36325654e-04   5.61808596e-03  -8.75503920e-04\n  -3.18631616e-03  -9.56337979e-04  -5.80489516e-03  -2.74891673e-03\n  -2.68150397e-04  -3.46375083e-03  -4.97527788e-03   1.64091427e-03\n  -4.81755702e-03  -1.28510612e-03  -2.89354065e-04  -1.48802726e-03\n  -3.67402989e-03  -3.41340329e-04]", "activated": "yes", "molecule": "2ReA", "spins": "uu", "surface": "None"}


unique_id: a67a5826e7a0b28634df2b82134e753c
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "atomic_spins": "[  2.36651330e-02   5.43663394e-02  -1.09154037e-02   5.56142346e-03\n  -7.35070259e-03   2.32710542e-01   1.76644263e-01  -6.28988053e-02\n   6.51409765e-03   1.32559914e-02  -8.09298590e-02   3.55072063e-03\n   2.04920204e-01  -7.86178364e-02   3.82366361e-03   1.82471974e-01\n  -6.51988354e-02   1.77920018e-01  -4.24614465e-02   2.26807442e-03\n   1.38479663e-01   4.20118750e-03  -3.64293540e-04  -3.11405047e-04\n   1.25558764e-02  -4.86948932e-03   3.53580803e-03  -2.14841131e-04\n  -1.79686245e-04   6.42959428e-04   2.51271948e-03  -4.10561425e-04\n  -1.16659859e-04   5.17205238e-03  -9.11376421e-04  -3.23628558e-03\n  -9.82065923e-04  -5.86967336e-03  -2.92250500e-03  -2.47798256e-04\n  -3.40623015e-03  -5.03317101e-03   1.66747450e-03  -4.92469434e-03\n  -1.18512620e-03  -3.14756543e-04  -1.53039199e-03  -3.76564126e-03\n  -2.60464672e-04  -2.36669821e-02  -5.31279953e-02   1.12425948e-02\n  -5.52914510e-03   7.44971065e-03  -2.38096034e-01  -1.79672932e-01\n   6.39791602e-02  -6.83830791e-03  -1.35734913e-02   8.26075262e-02\n  -3.58941511e-03  -2.06879976e-01   7.96438458e-02  -3.86911175e-03\n  -1.83915375e-01   6.58582017e-02  -1.78257637e-01   4.30906028e-02\n  -2.29177508e-03  -1.37901832e-01  -3.59605962e-03   3.78726573e-04\n   3.14244401e-04  -1.27761567e-02   4.99721580e-03  -3.56201263e-03\n   2.21853481e-04   1.89096544e-04  -6.48181654e-04  -2.59445523e-03\n   4.16188974e-04   1.38798859e-04  -5.74847401e-03   8.97470076e-04\n   3.26693708e-03   9.79213820e-04   5.93940761e-03   2.81849417e-03\n   2.73447771e-04   3.55271934e-03   5.09069152e-03  -1.67158397e-03\n   4.92835955e-03   1.32308095e-03   2.95005522e-04   1.53365627e-03\n   3.75782427e-03   2.51788981e-04]", "activated": "yes", "molecule": "2ReA", "spins": "ud", "surface": "None"}


unique_id: 85ee9f34fae6119024bdf0b28a3d6b9e
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "atomic_spins": "[ 0.09178385  0.2712639  -0.02087203  0.7168896  -0.03630015 -0.02089166\n -0.00198015  0.09179442  0.27159037 -0.02085446  0.71678986 -0.03635574\n -0.02087485 -0.00198295]", "activated": "yes", "molecule": "2Carboxylic", "spins": "uu", "surface": "None"}


unique_id: 981a3b17bfadd55cee9a9c91f12e04bf
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "atomic_spins": "[ 0.0362081   0.10493955 -0.00802044  0.27577289 -0.01436935 -0.00803214\n -0.00044667 -0.03620629 -0.10506111  0.00801371 -0.2757344   0.01438886\n  0.00802574  0.0004463 ]", "activated": "yes", "molecule": "2Carboxylic", "spins": "ud", "surface": "None"}


unique_id: 49a49f8ad2878c269b9bf02a5b6c005e
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "activation_process", "z": 0.6695942289232555, "molecule": "ReA", "surface": "Au"}


unique_id: 919b8e70376f74b07f7ad70a49ced03d
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "activation_process", "z": 1.2695941756975273, "molecule": "ReA", "surface": "Au"}


unique_id: f7186ad399a1b884cf11c33b147bd468
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "activation_process", "z": 2.469594069246069, "molecule": "ReA", "surface": "Au"}


unique_id: 98c5faf26392df41d75c8d49d7be121b
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "activation_process", "z": 1.4695941579556155, "molecule": "ReA", "surface": "Au"}


unique_id: 19aaf80de383a5010b6e495c5505094c
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "activation_process", "z": 1.8695941224717973, "molecule": "ReA", "surface": "Au"}


unique_id: b4790e65992df52f2e1eb02f2d059d25
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "activation_process", "z": 2.669594051504161, "molecule": "ReA", "surface": "Au"}


unique_id: c088288fdc6b89534df5b0824850726b
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "activation_process", "z": 2.869594033762251, "molecule": "ReA", "surface": "Au"}


unique_id: f139cd0b7a1fe2b498391927996def37
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "activation_process", "z": 3.269593998278431, "molecule": "ReA", "surface": "Au"}


unique_id: 3435f48964115752615ec1ab75b0c8fb
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "activation_process", "z": 0.8695942111813455, "molecule": "ReA", "surface": "Au"}


unique_id: f30ae5f4d9d49515f09c03f4fd1b3c73
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "activation_process", "z": 3.0695940160203428, "molecule": "ReA", "surface": "Au"}


unique_id: 3294bed2e3d9c23d5164bbf37495ebf1
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "activation_process", "z": 1.6695941402137073, "molecule": "ReA", "surface": "Au"}


unique_id: 672420f69b86dee5818c9a69ae786521
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "activation_process", "z": 1.0695941934394355, "molecule": "ReA", "surface": "Au"}


unique_id: b7401193eb3aaf1042565edeb4d50644
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "activation_process", "z": 2.069594104729889, "molecule": "ReA", "surface": "Au"}


unique_id: a0a11e0436643faf2a1650457d20be3c
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "activation_process", "z": 2.269594086987981, "molecule": "ReA", "surface": "Au"}


unique_id: 959c6ac970bdfe2fbee17d027a22a769
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "activation_process", "z": 3.469593980536521, "molecule": "ReA", "surface": "Au"}


unique_id: 41d130bd79f2eb57d49521fe328fd8f7
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "deactivation_process", "z": 3.588699681648043, "molecule": "ReA", "surface": "Au"}


unique_id: 7f9b58f877a7eaae7d75883ef41fce4f
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "deactivation_process", "z": 1.5886998590671393, "molecule": "ReA", "surface": "Au"}


unique_id: 2eb020186f8ed737ab66021429f34888
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "deactivation_process", "z": 1.1886998945509593, "molecule": "ReA", "surface": "Au"}


unique_id: 5c56794f58d22dfdef369ae7ddb54d9b
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "deactivation_process", "z": 2.388699788099503, "molecule": "ReA", "surface": "Au"}


unique_id: 5f38e2d137c53f2c125e5cba12ad4935
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "deactivation_process", "z": 3.388699699389953, "molecule": "ReA", "surface": "Au"}


unique_id: b285d18bf6bf2deb2f39a6746b9ec9fb
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "deactivation_process", "z": 1.988699823583321, "molecule": "ReA", "surface": "Au"}


unique_id: a86458709a735323b4b3f219fd6b013d
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "deactivation_process", "z": 2.588699770357591, "molecule": "ReA", "surface": "Au"}


unique_id: 3bd219ec1de4cd00fe3577e9b6b86572
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "deactivation_process", "z": 2.188699805841411, "molecule": "ReA", "surface": "Au"}


unique_id: 352c3e51d3e4a68084833dc59a30b06d
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "deactivation_process", "z": 1.788699841325231, "molecule": "ReA", "surface": "Au"}


unique_id: dc4e8a372e0b185b692dd193aeddbd6c
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "deactivation_process", "z": 2.788699752615683, "molecule": "ReA", "surface": "Au"}


unique_id: fec2f8a369721d0f2ae7b9799c21ad5d
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "deactivation_process", "z": 0.9886999122928692, "molecule": "ReA", "surface": "Au"}


unique_id: b12befa441927c949198c6118f609211
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "deactivation_process", "z": 1.388699876809051, "molecule": "ReA", "surface": "Au"}


unique_id: c81af12ff2f090aca7bb2a0bc4ccc3af
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "deactivation_process", "z": 0.7886999300347792, "molecule": "ReA", "surface": "Au"}


unique_id: e5717dd074ef430d44e1fb2b976cafe8
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "deactivation_process", "z": 2.988699734873773, "molecule": "ReA", "surface": "Au"}


unique_id: f10a705defeecef26726e69d90352422
username: ivca
calculator: gpaw
calculator_parameters: {}
data: null
key_value_pairs:
  {"project": "ReA", "activated": "deactivation_process", "z": 3.188699717131863, "molecule": "ReA", "surface": "Au"}


# text_key_values

key: atomic_spins
value:
  [  2.26865997e-02   5.26097217e-02  -1.06938126e-02   5.42659883e-03
    -7.16673121e-03   2.27026349e-01   1.72238835e-01  -6.14183636e-02
     6.35883258e-03   1.29318480e-02  -7.90755761e-02   3.47400192e-03
     1.99916755e-01  -7.68137380e-02   3.75644993e-03   1.78014551e-01
    -6.36633399e-02   1.73538888e-01  -4.14066144e-02   2.21822428e-03
     1.34972274e-01   4.29766538e-03  -3.56059639e-04  -3.04342083e-04
     1.22415385e-02  -4.75266759e-03   3.44753554e-03  -2.10513740e-04
    -1.75793698e-04   6.25092658e-04   2.44774859e-03  -4.01212006e-04
    -1.14800192e-04   5.05564367e-03  -8.89074317e-04  -3.15666764e-03
    -9.59231129e-04  -5.73982513e-03  -2.85062192e-03  -2.43339377e-04
    -3.32143869e-03  -4.92242168e-03   1.63571683e-03  -4.81476535e-03
    -1.15114763e-03  -3.08554897e-04  -1.48483551e-03  -3.68241079e-03
    -3.38118942e-04   2.26888245e-02   5.14060205e-02  -1.10118281e-02
     5.39440228e-03  -7.26254710e-03   2.32264108e-01   1.75173982e-01
    -6.24592513e-02   6.67453951e-03   1.32404060e-02  -8.07058855e-02
     3.51065149e-03   2.01813618e-01  -7.78041508e-02   3.79847377e-03
     1.79409871e-01  -6.42975373e-02   1.73859249e-01  -4.20137984e-02
     2.24064130e-03   1.34401717e-01   3.70757492e-03  -3.70001643e-04
    -3.07032786e-04   1.24553705e-02  -4.87607934e-03   3.47275055e-03
    -2.17310221e-04  -1.84902124e-04   6.30174099e-04   2.52743204e-03
    -4.06647080e-04  -1.36325654e-04   5.61808596e-03  -8.75503920e-04
    -3.18631616e-03  -9.56337979e-04  -5.80489516e-03  -2.74891673e-03
    -2.68150397e-04  -3.46375083e-03  -4.97527788e-03   1.64091427e-03
    -4.81755702e-03  -1.28510612e-03  -2.89354065e-04  -1.48802726e-03
    -3.67402989e-03  -3.41340329e-04]


key: atomic_spins
value:
  [  2.36651330e-02   5.43663394e-02  -1.09154037e-02   5.56142346e-03
    -7.35070259e-03   2.32710542e-01   1.76644263e-01  -6.28988053e-02
     6.51409765e-03   1.32559914e-02  -8.09298590e-02   3.55072063e-03
     2.04920204e-01  -7.86178364e-02   3.82366361e-03   1.82471974e-01
    -6.51988354e-02   1.77920018e-01  -4.24614465e-02   2.26807442e-03
     1.38479663e-01   4.20118750e-03  -3.64293540e-04  -3.11405047e-04
     1.25558764e-02  -4.86948932e-03   3.53580803e-03  -2.14841131e-04
    -1.79686245e-04   6.42959428e-04   2.51271948e-03  -4.10561425e-04
    -1.16659859e-04   5.17205238e-03  -9.11376421e-04  -3.23628558e-03
    -9.82065923e-04  -5.86967336e-03  -2.92250500e-03  -2.47798256e-04
    -3.40623015e-03  -5.03317101e-03   1.66747450e-03  -4.92469434e-03
    -1.18512620e-03  -3.14756543e-04  -1.53039199e-03  -3.76564126e-03
    -2.60464672e-04  -2.36669821e-02  -5.31279953e-02   1.12425948e-02
    -5.52914510e-03   7.44971065e-03  -2.38096034e-01  -1.79672932e-01
     6.39791602e-02  -6.83830791e-03  -1.35734913e-02   8.26075262e-02
    -3.58941511e-03  -2.06879976e-01   7.96438458e-02  -3.86911175e-03
    -1.83915375e-01   6.58582017e-02  -1.78257637e-01   4.30906028e-02
    -2.29177508e-03  -1.37901832e-01  -3.59605962e-03   3.78726573e-04
     3.14244401e-04  -1.27761567e-02   4.99721580e-03  -3.56201263e-03
     2.21853481e-04   1.89096544e-04  -6.48181654e-04  -2.59445523e-03
     4.16188974e-04   1.38798859e-04  -5.74847401e-03   8.97470076e-04
     3.26693708e-03   9.79213820e-04   5.93940761e-03   2.81849417e-03
     2.73447771e-04   3.55271934e-03   5.09069152e-03  -1.67158397e-03
     4.92835955e-03   1.32308095e-03   2.95005522e-04   1.53365627e-03
     3.75782427e-03   2.51788981e-04]


key: atomic_spins
value:
  [ 0.09178385  0.2712639  -0.02087203  0.7168896  -0.03630015 -0.02089166
   -0.00198015  0.09179442  0.27159037 -0.02085446  0.71678986 -0.03635574
   -0.02087485 -0.00198295]


key: atomic_spins
value:
  [ 0.0362081   0.10493955 -0.00802044  0.27577289 -0.01436935 -0.00803214
   -0.00044667 -0.03620629 -0.10506111  0.00801371 -0.2757344   0.01438886
    0.00802574  0.0004463 ]


