references['CH'] = 'CH4+H2'
references['CH2'] = 'CH4+H2'
references['CH3'] = 'CH4+H2'
references['NH'] = 'N2+H2'
references['SH'] = 'H2S+H2'
references['OH'] = 'H2O+H2'
references['OH2'] = 'H2O'
data = ['H', 'O', 'N', 'S', 'CH', 'CH2', 'CH3', 'OH', 'NH', 'SH']
for datum in data:
w_data = get_reactions(n_results='all',
pubId='MamunHighT2019',
reactants=references[datum],
products=datum,
columns=[
'surfaceComposition, reactionEnergy', 'sites',
'reactants', 'products'
],
subtables=['reactionSystems'])
for i, d in enumerate(w_data['reactions']['edges']):
info = get_info(d['node'], datum)
if info == None:
continue
if not info[2] == 'A1':
continue
if info[6] == None:
continue
unique_id = '_'.join([info[1], info[3], info[4]])
fname = '{}/{}'.format(datum, unique_id)
if not os.path.exists(fname):
sites can be:
'~', '~hollow', '~bridge, '~top', hollow|A_A_A|HCP, hollow|A_A_A|FCC, hollow|A_A_B|HCP, hollow|A_A_B|FCC,
bridge|A_A|A, bridge|A_A|B, bridge|A_B|A, bridge|B_B|B, top|A, top|B
Also you will have to specift the Structure Bericht symbol (SB_symbol) of the alloy, which can be L12 or L10
"""
adsorbate = 'C'
adsorption_site = '~'
SB_symbol = 'L12' # 'L10' or 'L12'
data = get_reactions(
n_results='all',
pubId='MamunHighT2019',
sites=adsorption_site,
reactants=references[adsorbate],
products=adsorbate,
columns=['surfaceComposition, reactionEnergy', 'sites', 'products'])
data = data['reactions']
totalCount = data['totalCount']
edges = data['edges']
site_points = (np.array(range(1, 14)) - 0.5) * 20 / 12
dim = len(ordered_metals)
EADS = np.zeros([dim, dim])
SITES = np.zeros([dim, dim])
EADS.fill(None)
SITES.fill(None)
def test8_get_reactions(self):
data = get_reactions(n_results=1,
write_db=False,
reactants='CO',
products='C')