composition

The composition input can be anything compatible with the Composition toolkit class. Note that compositions are sensitive to atom counts / multiplicity. There is a difference between giving Ca2N and Ca4N2 in several workflows. Accepted inputs include:

a string (recommended)

yamltomlpython

composition: Ca2NF

composition = "Ca2NF"

composition = "Ca2NF"

a dictionary that gives the composition

yamltomlpython

composition:
    Ca: 2
    N: 1
    F: 1

[composition]
Ca = 2
N = 1
F = 1

composition={
    "Ca": 2, 
    "N": 1, 
    "F": 1,
}

a Composition object (best for advanced logic)

python

from simmate.toolkit import Compositon

composition = Composition("Ca2NF")