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 radii (in Ang)
calculated atomic radii (in Ang)
van der Waals atomic radii (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().radii('Carbon') True >>> .67 == PeriodicTable().radii(6,'calc') True >>> .7 == PeriodicTable().radii(6,'empirical') True >>> 1.7 == PeriodicTable().radii(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
radii
(key[, method])Atomic radii using different methods
radius
(key[, method])Atomic radii 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 or str or int) – Uses value to lookup the atomic number in the
PeriodicTable
object.- Returns:
atomic number corresponding to key, if key is array_like, so will the returned value be.
- Return type:
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 or str or int) – Uses value to lookup the atomic number in the
PeriodicTable
object.- Returns:
atomic number corresponding to key, if key is array_like, so will the returned value be.
- Return type:
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 or str or int) – Uses value to lookup the atomic short name in the
PeriodicTable
object.- Returns:
atomic short name corresponding to key, if key is array_like, so will the returned value be.
- Return type:
- Z_short(key)
Atomic label of the corresponding atom
Return the atomic short name corresponding to the key lookup.
- Parameters:
key (array_like or str or int) – Uses value to lookup the atomic short name in the
PeriodicTable
object.- Returns:
atomic short name corresponding to key, if key is array_like, so will the returned value be.
- Return type:
- atomic_mass(key)[source]
Atomic mass of the corresponding atom
Return the atomic mass corresponding to the key lookup.
- Parameters:
key (array_like or str or int) – Uses value to lookup the atomic mass in the
PeriodicTable
object.- Returns:
atomic mass in atomic units corresponding to key, if key is array_like, so will the returned value be.
- Return type:
- radii(key, method='calc')
Atomic radii using different methods
Return the atomic radii.
- Parameters:
key (array_like or str or int) – Uses value to lookup the atomic mass in the
PeriodicTable
object.method ({'calc', 'empirical', 'vdw'}) –
There are 3 different radii stored:
calc
, the calculated atomic radiiempirical
, the empirically found valuesvdw
, the van-der-Waals found values
- Returns:
atomic radius in Ang
- Return type:
- radius(key, method='calc')[source]
Atomic radii using different methods
Return the atomic radii.
- Parameters:
key (array_like or str or int) – Uses value to lookup the atomic mass in the
PeriodicTable
object.method ({'calc', 'empirical', 'vdw'}) –
There are 3 different radii stored:
calc
, the calculated atomic radiiempirical
, the empirically found valuesvdw
, the van-der-Waals found values
- Returns:
atomic radius in Ang
- Return type: