sisl.PeriodicTable
- class sisl.PeriodicTable
Bases:
object
Periodic table for creating an
Atom
, or retrieval of atomic information via atomic numbersEnables lookup of atomic numbers/names/labels to get the atomic number.
Several quantities available to the atomic species are available from <https://en.wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page)>.
The following values are accessible:
atomic mass (in atomic units)
empirical atomic radius (in Ang)
calculated atomic radius (in Ang)
van der Waals atomic radius (in Ang)
For certain species the above quantities are not available and a negative number is returned.
Examples
>>> 79 == PeriodicTable().Z('Au') True >>> 79 == PeriodicTable().Z_int('Au') True >>> 'Au' == PeriodicTable().Z_short(79) True >>> 'Au' == PeriodicTable().Z_label(79) True >>> 'Au' == PeriodicTable().Z_label('Gold') True >>> 12.0107 == PeriodicTable().atomic_mass('C') True >>> 12.0107 == PeriodicTable().atomic_mass(6) True >>> 12.0107 == PeriodicTable().atomic_mass('Carbon') True >>> .67 == PeriodicTable().radius('Carbon') True >>> .67 == PeriodicTable().radius(6,'calc') True >>> .7 == PeriodicTable().radius(6,'empirical') True >>> 1.7 == PeriodicTable().radius(6,'vdw') True
Methods
Z
(key)Atomic number based on general input
Z_int
(key)Atomic number based on general input
Z_label
(key)Atomic label of the corresponding atom
Z_short
(key)Atomic label of the corresponding atom
atomic_mass
(key)Atomic mass of the corresponding atom
radius
(key[, method])Atomic radius using different methods
- Z(key)[source]
Atomic number based on general input
Return the atomic number corresponding to the key lookup.
- Parameters:
key (
array_like
orstr
orint
) – Uses value to lookup the atomic number in thePeriodicTable
object.- Returns:
numpy.ndarray
orint
– atomic number corresponding to key, if key is array_like, so will the returned value be.
Examples
>>> 79 == PeriodicTable().Z_int('Au') True >>> 79 == PeriodicTable().Z('Au') True >>> 6 == PeriodicTable().Z('Carbon') True
- Z_int(key)
Atomic number based on general input
Return the atomic number corresponding to the key lookup.
- Parameters:
key (
array_like
orstr
orint
) – Uses value to lookup the atomic number in thePeriodicTable
object.- Returns:
numpy.ndarray
orint
– atomic number corresponding to key, if key is array_like, so will the returned value be.
Examples
>>> 79 == PeriodicTable().Z_int('Au') True >>> 79 == PeriodicTable().Z('Au') True >>> 6 == PeriodicTable().Z('Carbon') True
- Z_label(key)[source]
Atomic label of the corresponding atom
Return the atomic short name corresponding to the key lookup.
- Parameters:
key (
array_like
orstr
orint
) – Uses value to lookup the atomic short name in thePeriodicTable
object.- Returns:
numpy.ndarray
orstr
– atomic short name corresponding to key, if key is array_like, so will the returned value be.
- Z_short(key)
Atomic label of the corresponding atom
Return the atomic short name corresponding to the key lookup.
- Parameters:
key (
array_like
orstr
orint
) – Uses value to lookup the atomic short name in thePeriodicTable
object.- Returns:
numpy.ndarray
orstr
– atomic short name corresponding to key, if key is array_like, so will the returned value be.
- atomic_mass(key)[source]
Atomic mass of the corresponding atom
Return the atomic mass corresponding to the key lookup.
- Parameters:
key (
array_like
orstr
orint
) – Uses value to lookup the atomic mass in thePeriodicTable
object.- Returns:
numpy.ndarray
orfloat
– atomic mass in atomic units corresponding to key, if key is array_like, so will the returned value be.
- radius(key, method: Literal['calc', 'empirical', 'vdw'] = 'calc')[source]
Atomic radius using different methods
Return the atomic radius.
- Parameters:
key (
array_like
orstr
orint
) – Uses value to lookup the atomic mass in thePeriodicTable
object.method (
{'calc', 'empirical', 'vdw'}
) –There are 3 different radii stored:
calc
, the calculated atomic radiusempirical
, the empirically found valuesvdw
, the van-der-Waals found values
- Returns:
numpy.ndarray
orfloat
– atomic radius in Ang