calypso.data.atomic module

class calypso.data.atomic.DummyElement(name: int | str)

Bases: Element

property covalent_radius

Covalent radii from:

Covalent radii revisited,

Beatriz Cordero, Verónica Gómez, Ana E. Platero-Prats, Marc Revés, Jorge Echeverría, Eduard Cremades, Flavia Barragán and Santiago Alvarez, Dalton Trans., 2008, 2832-2838 DOI:10.1039/B801115J

Returns:

float

Return type:

Covalent radii

property covalent_volume

Get atom/structure volume according to covalent radii

Parameters:

scale (float, default 1) –

…

Returns:

volume – Covalent radii volume of one element.

Return type:

float

property mass

Atomic masses are based on:

Meija, J., Coplen, T., Berglund, M., et al. (2016). Atomic weights of the elements 2013 (IUPAC Technical Report). Pure and Applied Chemistry, 88(3), pp. 265-291. Retrieved 30 Nov. 2016, from doi:10.1515/pac-2015-0305

Weights of [H, He, B, N, O, Mg, Si, S, Cl, Br, Tl] are taken from Table 3 for conventional atomic weights with range in Table 1 in comment. Those with stable isotope are taken from Table 1 for standard atomic weights 2013 with uncertainties ignored. Others with no stable isotopes are taken from Table 4.

Returns:

float

Return type:

Covalent radii

property metallic_radius

property name

property number

property symbol

property vdw_radius

class calypso.data.atomic.Element(name: int | generic | str)

Bases: object

One can access the properties of element, including - number - symbol - name - covalent_radius - metallic_radius - vdw_radius - mass

classmethod from_row_and_group(row: int, group: int)

Get an element from a row and group number.

Important Note: For lanthanoids and actinoids, the row number must be 8 and 9, respectively, and the group number must be between 3 (La, Ac) and 17 (Lu, Lr). This is different than the value for Element(symbol).row and Element(symbol).group for these elements.

Parameters:

• row (int) – (pseudo) row number. This is the standard row number except for the lanthanoids and actinoids for which it is 8 or 9, respectively.

• group (int) – (pseudo) group number. This is the standard group number except for the lanthanoids and actinoids for which it is 3 (La, Ac) to 17 (Lu, Lr).

Note

The 18 group number system is used, i.e. noble gases are group 18.

property block

The block character “s, p, d, f”.

property covalent_radius

Covalent radii from:

Covalent radii revisited,

Beatriz Cordero, Verónica Gómez, Ana E. Platero-Prats, Marc Revés, Jorge Echeverría, Eduard Cremades, Flavia Barragán and Santiago Alvarez, Dalton Trans., 2008, 2832-2838 DOI:10.1039/B801115J

Returns:

float

Return type:

Covalent radii

property covalent_volume

Get atom/structure volume according to covalent radii

Parameters:

scale (float, default 1) –

…

Returns:

volume – Covalent radii volume of one element.

Return type:

float

property group

The periodic table group of the element. Note: For lanthanoids and actinoids, the group is always 3.

property is_actinoid

True if element is a actinoid.

property is_alkali

True if element is an alkali metal.

property is_alkaline

True if element is an alkaline earth metal (group II).

property is_chalcogen

True if element is a chalcogen.

property is_halogen

True if element is a halogen.

property is_lanthanoid

True if element is a lanthanoid.

property is_metal

True if is a metal.

property is_metalloid

True if element is a metalloid.

property is_noble_gas

True if element is noble gas.

property is_post_transition_metal

True if element is a post-transition or poor metal.

property is_radioactive

True if element is radioactive.

property is_rare_earth

True if element is a rare earth element, including Lanthanides (La) series, Actinides (Ac) series, Scandium (Sc) and Yttrium (Y).

property is_transition_metal

True if element is a transition metal.

property mass

Atomic masses are based on:

Meija, J., Coplen, T., Berglund, M., et al. (2016). Atomic weights of the elements 2013 (IUPAC Technical Report). Pure and Applied Chemistry, 88(3), pp. 265-291. Retrieved 30 Nov. 2016, from doi:10.1515/pac-2015-0305

Weights of [H, He, B, N, O, Mg, Si, S, Cl, Br, Tl] are taken from Table 3 for conventional atomic weights with range in Table 1 in comment. Those with stable isotope are taken from Table 1 for standard atomic weights 2013 with uncertainties ignored. Others with no stable isotopes are taken from Table 4.

Returns:

float

Return type:

Covalent radii

property metallic_radius

property name

property number

property row

The periodic table row of the element. Note: For lanthanoids and actinoids, the row is always 6 or 7, respectively.

property symbol

property vdw_radius

calypso.data.atomic.get_covalent_volume(elements: str | list[str], scale=1) → float | list[float]

Get atom/structure volume according to covalent radii

Parameters:

• elements (str | list[str]) – Name of one element or a list of elements.

• scale (float, default 1) –

  …

Returns:

volume – Covalent radii volume of one element or list of each of them.

Return type:

float | list[float]

calypso.data.atomic.number2symbol(number: int | generic | str) → str

calypso.data.atomic.numbers2symbols(numbers)

calypso.data.atomic.symbol2number(symbol: int | generic | str) → int

calypso.data.atomic.symbols2numbers(symbols)