User input reference

• Keywords without a default value are required.

• Default values are either explicit or computed from the value of other keywords in the input.

• Sections where all keywords have a default value can be omitted.

• Predicates, if present, are the functions run to validate user input.

Keywords

world_prec:

Overall relative precision in the calculation.

Type float

Predicates

• 1.0e-10 < value < 1.0

world_size:

Total size of computational domain given as 2**(world_size). Always cubic and symmetric around the origin. Negative value means it will be computed from the molecular geometry.

Type int

Default -1

Predicates

• value <= 10

world_unit:

Length unit for all coordinates given in user input. Everything will be converted to atomic units (bohr) before the main executable is launched, so the JSON input is always given in bohrs.

Type str

Default bohr

Predicates

• value.lower() in ["bohr", "angstrom"]

world_origin:

Global gauge origin of the calculation.

Type List[float]

Default [0.0, 0.0, 0.0]

Predicates

• len(value) == 3

Sections

Precisions:

Define specific precision parameters.

Keywords

exchange_prec:

Precision parameter used in construction of Exchange operators. Negative value means it will follow the dynamic precision in SCF.

Type float

Default -1.0

helmholtz_prec:

Precision parameter used in construction of Helmholtz operators. Negative value means it will follow the dynamic precision in SCF.

Type float

Default -1.0

poisson_prec:

Precision parameter used in construction of Poisson operators.

Type float

Default user['world_prec']

Predicates

• 1.0e-10 < value < 1.0

nuclear_prec:

Precision parameter used in smoothing and projection of nuclear potential.

Type float

Default user['world_prec']

Predicates

• 1.0e-10 < value < 1.0

Printer:

Define variables for printed output.

Keywords

print_level:

Level of detail in the written output. Level 0 for production calculations, negative level for complete silence.

Type int

Default 0

print_mpi:

Write separate output from each MPI to file called <file_name>-<mpi-rank>.out.

Type bool

Default False

print_prec:

Number of digits in property output (energies will get twice this number of digits).

Type int

Default 6

Predicates

• 0 < value < 10

print_width:

Line width of printed output (in number of characters).

Type int

Default 75

Predicates

• 50 < value < 100

print_constants:

Print table of physical constants used by MRChem.

Type bool

Default False

Plotter:

Give details regarding the density and orbital plots. Three types of plots are available, line, surface and cube, and the plotting ranges are defined by three vectors (A, B and C) and an origin (O): line: plots on line spanned by A, starting from O. surf: plots on surface spanned by A and B, starting from O. cube: plots on volume spanned by A, B and C, starting from O.

Keywords

path:

File path to plot directory.

Type str

Default plots

Predicates

• value[-1] != '/'

type:

Type of plot: line (1D), surface (2D) or cube (3D).

Type str

Default cube

Predicates

• value.lower() in ['line', 'surf', 'cube']

points:

Number of points in each direction on the cube grid.

Type List[int]

Default [20, 20, 20]

Predicates

• all(p > 0 for p in value)

• not (user['Plotter']['type'] == 'line' and len(value) < 1)

• not (user['Plotter']['type'] == 'surf' and len(value) < 2)

• not (user['Plotter']['type'] == 'cube' and len(value) < 3)

O:

Origin of plotting ranges.

Type List[float]

Default [0.0, 0.0, 0.0]

Predicates

• len(value) == 3

A:

First boundary vector for plot.

Type List[float]

Default [1.0, 0.0, 0.0]

Predicates

• len(value) == 3

B:

Second boundary vector for plot.

Type List[float]

Default [0.0, 1.0, 0.0]

Predicates

• len(value) == 3

C:

Third boundary vector for plot.

Type List[float]

Default [0.0, 0.0, 1.0]

Predicates

• len(value) == 3

MPI:

Define MPI related parameters.

Keywords

numerically_exact:

This will use MPI algorithms that guarantees that the output is invariant wrt the number of MPI processes.

Type bool

Default False

shared_memory_size:

Size (MB) of the MPI shared memory blocks of each shared function.

Type int

Default 10000

share_nuclear_potential:

This will use MPI shared memory for the nuclear potential.

Type bool

Default False

share_coulomb_potential:

This will use MPI shared memory for the Coulomb potential.

Type bool

Default False

share_xc_potential:

This will use MPI shared memory for the exchange-correlation potential.

Type bool

Default False

bank_size:

Number of MPI processes exclusively dedicated to manage orbital bank.

Type int

Default -1

bank_per_node:

Number of MPI processes per node exclusively dedicated to manage orbital bank.

Type int

Default -1

omp_threads:

Force the number of omp threads for worker processes (leave default is better).

Type int

Default -1

use_omp_num_threads:

This will use the environment variable OMP_NUM_THREADS to determine the average number of threads for OMP (bank will use 1, workers may use more).

Type bool

Default False

Basis:

Define polynomial basis.

Keywords

order:

Polynomial order of multiwavelet basis. Negative value means it will be set automatically based on the world precision.

Type int

Default -1

type:

Polynomial type of multiwavelet basis.

Type str

Default interpolating

Predicates

• value.lower() in ['interpolating', 'legendre']

Derivatives:

Define various derivative operators used in the code.

Keywords

kinetic:

Derivative used in kinetic operator.

Type str

Default abgv_55

h_b_dip:

Derivative used in magnetic dipole operator.

Type str

Default abgv_00

h_m_pso:

Derivative used in paramagnetic spin-orbit operator.

Type str

Default abgv_00

zora:

Derivative used ZORA potential.

Type str

Default abgv_00

Molecule:

Define molecule.

Keywords

charge:

Total charge of molecule.

Type int

Default 0

multiplicity:

Spin multiplicity of molecule.

Type int

Default 1

Predicates

• value > 0

translate:

Translate coordinates such that center of mass coincides with the global gauge origin.

Type bool

Default False

coords:

Coordinates in xyz format. Atoms can be given either using atom symbol or atom number

Type str

WaveFunction:

Define the wavefunction method.

Keywords

method:

Wavefunction method. See predicates for valid methods. hf, hartreefock and hartree-fock all mean the same thing, while lda is an alias for svwn5. You can set a non-standard DFT functional (e.g. varying the amount of exact exchange) by choosing dft and specifing the functional(s) in the DFT section below.

Type str

Predicates

• value.lower() in ['core', 'hartree', 'hf', 'hartreefock', 'hartree-fock', 'dft', 'lda', 'svwn3', 'svwn5', 'pbe', 'pbe0', 'bpw91', 'bp86', 'b3p86', 'b3p86-g', 'blyp', 'b3lyp', 'b3lyp-g', 'olyp', 'kt1', 'kt2', 'kt3']

restricted:

Use spin restricted wavefunction.

Type bool

Default True

relativity:

Set method for relativistic treatment. ZORA for fully self-consistent ZORA potential, by default including all potentials (V_nuc, J, V_xc) but this can be overwritten in the ZORA section. nZORA is shortcut for nuclear-ZORA, i.e. only V_nuc is included (this keyword takes precedence over keywords in the ZORA section). azora uses atomic ZORA potentials, which are precomputed and read from the directory specified in the azora_potential_path keyword.

Type str

Default none

Predicates

• value.lower() in ['none', 'zora', 'nzora', 'azora']

environment:

Set method for treatment of environment. none for vacuum calculation. PCM for Polarizable Continuum Model, which will activate the PCM input section for further parametrization options. The PB and LPB variants add the Poisson-Boltzmann and Linearized Poisson-Boltzmann solvers, respectively.

Type str

Default none

Predicates

• value.lower() in ['none', 'pcm', 'pcm_pb', 'pcm_lpb']

nuclear_model:

Type of nucleus model. Point-like (numerical smoothing): HFYGB (default), parabola or minimal. Finite models (physical smoothing): Gaussian or Homogeneous sphere Finite models are derived from nuclear RMS radius, Visscher (1997)

Type str

Default point_like

Predicates

• value.lower() in ['point_like', 'point_parabola', 'point_minimal', 'finite_gaussian', 'finite_sphere']

Pseudopotential:

Define the pseudopotentials.

Keywords

pp_files:

Json string of pseudopotential files. The key can be the element symbol or a number. When the key is an element symbol, all atoms of that element will use the given pseudopotential. When the key is a number (index is 1 based), the corresponding atom will use the given pseudopotential. When the value is an empty string, an all electron calculation will be performed for the corresponding atom or element.

Type str

Default {}

pp_prec:

Precision parameter used in construction of pseudopotentials.

Type float

Default user['world_prec']

ZORA:

Define required parameters for the ZORA Hamiltonian.

Keywords

include_nuclear:

Include the nuclear potential V_nuc in the ZORA potential.

Type bool

Default True

include_coulomb:

Include the Coulomb potential J in the ZORA potential.

Type bool

Default True

include_xc:

Include the XC potential V_xc in the ZORA potential.

Type bool

Default True

azora_potential_path:

Path to the directory containing the AZORA potentials. If not specified, the default potentials will be used. Look into the readme file in the share/azora_potentials directory for information about the potential file format.

Type str

Default none

DFT:

Define the exchange-correlation functional in case of DFT.

Keywords

density_cutoff:

Hard cutoff for passing density values to XCFun.

Type float

Default 0.0

xc_library:

Runs Libxc or XCFun

Type str

Default xcfun

functionals:

List of density functionals with numerical coefficient. E.g. for PBE0 EXX 0.25, PBEX 0.75, PBEC 1.0, see XCFun documentation <https://xcfun.readthedocs.io/>_.

Type str

Default `` ``

spin:

Use spin separated density functionals.

Type bool

Default not(user['WaveFunction']['restricted'])

Properties:

Provide a list of properties to compute (total SCF energy and orbital energies are always computed).

Keywords

dipole_moment:

Compute dipole moment.

Type bool

Default True

quadrupole_moment:

Compute quadrupole moment. Note: Gauge origin dependent, should be used with translate = true in Molecule.

Type bool

Default False

polarizability:

Compute polarizability tensor.

Type bool

Default False

magnetizability:

Compute magnetizability tensor.

Type bool

Default False

nmr_shielding:

Compute NMR shielding tensor.

Type bool

Default False

plot_density:

Plot converged electron density.

Type bool

Default False

plot_orbitals:

Plot converged molecular orbitals from list of indices, negative index plots all orbitals.

Type List[int]

Default []

hirshfeld_charges:

Compute Hirshfeld charges.

Type bool

Default False

population_analysis:

Compute population analysis, also possible for half of the space.

Type bool

Default False

population_dimension:

Dimension for population analysis. 0: total, 1: split x, 2: split y, 3: split z.

Type int

Default 0

Predicates

• value in [0, 1, 2, 3]

population_orbitals:

Compute population analysis for the individual orbitals.

Type bool

Default True

population_density:

Compute population analysis for the total density.

Type bool

Default False

geometric_derivative:

Compute geometric derivative.

Type bool

Default user['GeometryOptimizer']['run']

Forces:

Define parameters for the computation of forces.

Keywords

method:

Method for computing forces. surface_integrals (more accurate) uses surface integrals over the quantum mechanical stress tensor, while hellmann_feynman uses the Hellmann-Feynman theorem.

Type str

Default surface_integrals

Predicates

• value.lower() in ['surface_integrals', 'hellmann_feynman']

surface_integral_precision:

Precision of the surface integrals used in the computation of forces. Determines the number of Lebedev grid points used in the surface integration.

Type str

Default medium

Predicates

• value.lower() in ['low', 'medium', 'high']

radius_factor:

Sets the radius of the surface used in the computation of forces. The radius is given by this factor times the distance to the neariest neighbour. Must be between 0.1 and 0.9. This should rarely need to be changed. Different values can change the accuracy of the forces.

Type float

Default 0.5

ExternalFields:

Define external electromagnetic fields.

Keywords

electric_field:

Strength of external electric field.

Type List[float]

Default []

Predicates

• len(value) == 0 or len(value) == 3

Polarizability:

Give details regarding the polarizability calculation.

Keywords

frequency:

List of external field frequencies.

Type List[float]

Default [0.0]

NMRShielding:

Give details regarding the NMR shileding calculation.

Keywords

nuclear_specific:

Use nuclear specific perturbation operator (h_m_pso).

Type bool

Default False

nucleus_k:

List of nuclei to compute. Negative value computes all nuclei.

Type List[int]

Default [-1]

Files:

Defines file paths used for program input/output. Note: all paths must be given in quotes if they contain slashes “path/to/file”.

Keywords

guess_basis:

File name for GTO basis set, used with gto guess.

Type str

Default initial_guess/mrchem.bas

guess_gto_p:

File name for paired orbitals, used with gto guess.

Type str

Default initial_guess/mrchem.mop

guess_gto_a:

File name for alpha orbitals, used with gto guess.

Type str

Default initial_guess/mrchem.moa

guess_gto_b:

File name for beta orbitals, used with gto guess.

Type str

Default initial_guess/mrchem.mob

guess_phi_p:

File name for paired orbitals, used with mw guess. Expected path is ``<path_orbitals>/phi_p_scf_idx_<0…Np>_<re/im>.mw

Type str

Default initial_guess/phi_p

guess_phi_a:

File name for alpha orbitals, used with mw guess. Expected path is ``<path_orbitals>/phi_a_scf_idx_<0…Na>_<re/im>.mw

Type str

Default initial_guess/phi_a

guess_phi_b:

File name for beta orbitals, used with mw guess. Expected path is ``<path_orbitals>/phi_b_scf_idx_<0…Nb>_<re/im>.mw

Type str

Default initial_guess/phi_b

guess_x_p:

File name for paired response orbitals, used with mw guess. Expected path is ``<path_orbitals>/x_p_rsp_idx_<0…Np>_<re/im>.mw

Type str

Default initial_guess/X_p

guess_x_a:

File name for alpha response orbitals, used with mw guess. Expected path is ``<path_orbitals>/x_a_rsp_idx_<0…Na>_<re/im>.mw

Type str

Default initial_guess/X_a

guess_x_b:

File name for beta response orbitals, used with mw guess. Expected path is ``<path_orbitals>/x_b_rsp_idx_<0…Nb>_<re/im>.mw

Type str

Default initial_guess/X_b

guess_y_p:

File name for paired response orbitals, used with mw guess. Expected path is ``<path_orbitals>/y_p_rsp_idx_<0…Np>_<re/im>.mw

Type str

Default initial_guess/Y_p

guess_y_a:

File name for alpha response orbitals, used with mw guess. Expected path is ``<path_orbitals>/y_a_rsp_idx_<0…Na>_<re/im>.mw

Type str

Default initial_guess/Y_a

guess_y_b:

File name for beta response orbitals, used with mw guess. Expected path is ``<path_orbitals>/y_b_rsp_idx_<0…Nb>_<re/im>.mw

Type str

Default initial_guess/Y_b

guess_cube_p:

File name for paired orbitals, used with cube guess. Expected path is ``<path_orbitals>/phi_p_scf_idx_<0…Np>_<re/im>.cube where Np is the number of orbitals and re/im denote real or imaginary parts.

Type str

Default initial_guess/phi_p

guess_cube_a:

File name for alpha orbitals, used with cube guess. Expected path is ``<path_orbitals>/phi_a_scf_idx_<0…Na>_<re/im>.cube where Np is the number of orbitals and re/im denote real or imaginary parts.

Type str

Default initial_guess/phi_a

guess_cube_b:

File name for beta orbitals, used with cube guess. Expected path is ``<path_orbitals>/phi_b_scf_idx_<0…Nb>_<re/im>.cube where Np is the number of orbitals and re/im denote real or imaginary parts.

Type str

Default initial_guess/phi_b

guess_cube_x_p:

File name for paired response orbitals, used with cube guess. Expected path is ``<path_orbitals>/x_p_rsp_<0,1,2>_<0…Np>_<re/im>.cube where 0,1,2 indicate the index of the components of the response vectors. Np is the number of orbitals and re/im denote real or imaginary parts.

Type str

Default initial_guess/x_p

guess_cube_x_a:

File name for alpha response orbitals, used with cube guess. Expected path is ``<path_orbitals>/x_a_rsp_<0,1,2>_<0…Na>_<re/im>.cube where 0,1,2 indicate the index of the components of the response vectors. Np is the number of orbitals and re/im denote real or imaginary parts.

Type str

Default initial_guess/x_a

guess_cube_x_b:

File name for beta response orbitals, used with cube guess. Expected path is ``<path_orbitals>/x_b_rsp_<0,1,2>_<0…Nb>_<re/im>.cube where 0,1,2 indicate the index of the components of the response vectors. Np is the number of orbitals and re/im denote real or imaginary parts.

Type str

Default initial_guess/x_b

guess_cube_y_p:

File name for paired response orbitals, used with cube guess. Expected path is ``<path_orbitals>/y_p_rsp_<0,1,2>_<0…Np>_<re/im>.cube where 0,1,2 indicate the index of the components of the response vectors. Np is the number of orbitals and re/im denote real or imaginary parts.

Type str

Default initial_guess/y_p

guess_cube_y_a:

File name for alpha response orbitals, used with cube guess. Expected path is ``<path_orbitals>/y_a_rsp_<0,1,2>_<0…Na>_<re/im>.cube where 0,1,2 indicate the index of the components of the response vectors. Np is the number of orbitals and re/im denote real or imaginary parts.

Type str

Default initial_guess/y_a

guess_cube_y_b:

File name for beta response orbitals, used with cube guess. Expected path is ``<path_orbitals>/y_b_rsp_<0,1,2>_<0…Nb>_<re/im>.cube where 0,1,2 indicate the index of the components of the response vectors. Np is the number of orbitals and re/im denote real or imaginary parts.

Type str

Default initial_guess/y_b

cube_vectors:

Directory where cube vectors are stored for MRChem calculation.

Type str

Default cube_vectors/

SCF:

Includes parameters related to the ground state SCF orbital optimization.

Keywords

run:

Run SCF solver. Otherwise properties are computed on the initial orbitals.

Type bool

Default True

max_iter:

Maximum number of SCF iterations.

Type int

Default 100

kain:

Length of KAIN iterative history.

Type int

Default 5

rotation:

Number of iterations between each diagonalization/localization.

Type int

Default 0

localize:

Use canonical or localized orbitals.

Type bool

Default False

energy_thrs:

Convergence threshold for SCF energy.

Type float

Default -1.0

guess_prec:

Precision parameter used in construction of initial guess.

Type float

Default 0.001

Predicates

• 1.0e-10 < value < 1.0

guess_screen:

Screening parameter used in GTO evaluations, in number of standard deviations. Every coordinate beyond N StdDev from the Gaussian center is evaluated to zero. Note that too aggressive screening is counter productive, because it leads to a sharp cutoff in the resulting function which requires higher grid refinement. Negative value means no screening.

Type float

Default 12.0

start_prec:

Incremental precision in SCF iterations, initial value.

Type float

Default -1.0

final_prec:

Incremental precision in SCF iterations, final value.

Type float

Default -1.0

guess_type:

Type of initial guess for ground state orbitals. chk restarts a previous calculation which was dumped using the write_checkpoint keyword. This will load MRA and electron spin configuration directly from the checkpoint files, which are thus required to be identical in the two calculations. mw will start from final orbitals in a previous calculation written using the write_orbitals keyword. The orbitals will be re-projected into the new computational setup, which means that the electron spin configuration and MRA can be different in the two calculations. gto reads precomputed GTO orbitals (requires extra non-standard input files for basis set and MO coefficients). core and sad will diagonalize the Fock matrix in the given AO basis (SZ, DZ, TZ or QZ) using a Core or Superposition of Atomic Densities Hamiltonian, respectively. cube will start from orbitals saved in cubefiles from external calculations. nao will start from orbitals saved in NAO format from external calculations. It also allows for some mixing iterations to converge the initial guess within the nao basis.

Type str

Default sad_gto

Predicates

• value.lower() in ['mw', 'chk', 'gto', 'core_sz', 'core_dz', 'core_tz', 'core_qz', 'sad_sz', 'sad_dz', 'sad_tz', 'sad_qz', 'sad_gto', 'cube', 'nao']

nao_directory:

Directory where NAO orbitals are stored for MRChem calculation.

Type str

Default none

initial_mixing_steps:

Number of mixing iterations to converge the initial guess within the nao basis.

Type int

Default 4

initial_mixing_step_size:

Step size for the mixing iterations to converge the initial guess within the nao basis.

Type float

Default 0.4

write_checkpoint:

Write orbitals to disk in each iteration, file name <path_checkpoint>/phi_scf_idx_<0..N>. Can be used as chk initial guess in subsequent calculations. Note: must be given in quotes if there are slashes in the path “path/to/checkpoint”.

Type bool

Default False

path_checkpoint:

Path to checkpoint files during SCF, used with write_checkpoint and chk guess.

Type str

Default checkpoint

Predicates

• value[-1] != '/'

write_density:

Write final density to disk, file name <path_orbitals>/phi_dens_<p/a/b>.

Type bool

Default False

write_orbitals_txt:

Write final orbitals to disk, in text format, file name <path_orbitals>/phi_<p/a/b>_scf_idx_<0..Np/Na/Nb>. Can be used as mw initial guess in subsequent calculations.

Type bool

Default False

path_orbitals:

Path to where converged orbitals will be written in connection with the write_orbitals keyword. Note: must be given in quotes if there are slashes in the path “path/to/orbitals”.

Type str

Default orbitals

Predicates

• value[-1] != '/'

guess_rotate:

Localize/Diagonalize the initial guess orbitals before calculating the initial guess energy.

Type bool

Default True

deltascf_method:

Method to use for a DeltaSCF calculation. Options are none for a normal SCF run, MOM for a run using the MOM method and IMOM for a run using the IMOM method.

Type str

Default none

write_orbitals:

Write final orbitals to disk, file name <path_orbitals>/phi_<p/a/b>_scf_idx_<0..Np/Na/Nb>. Can be used as mw initial guess in subsequent calculations.

Type bool

Default user['GeometryOptimizer']['use_previous_guess']

orbital_thrs:

Convergence threshold for orbital residuals.

Type float

Default 10 * user['world_prec']

Response:

Includes parameters related to the response SCF optimization.

Keywords

run:

In which Cartesian directions to run response solver.

Type List[bool]

Default [True, True, True]

max_iter:

Maximum number of response iterations.

Type int

Default 100

kain:

Length of KAIN iterative history.

Type int

Default 5

property_thrs:

Convergence threshold for symmetric property. Symmetric meaning the property computed from the same operator as the response purturbation, e.g. for external magnetic field the symmetric property corresponds to the magnetizability (NMR shielding in non-symmetric, since one of the operators is external magnetic field, while the other is nuclear magnetic moment).

Type float

Default -1.0

start_prec:

Incremental precision in SCF iterations, initial value.

Type float

Default -1.0

final_prec:

Incremental precision in SCF iterations, final value.

Type float

Default -1.0

guess_prec:

Precision parameter used in construction of initial guess.

Type float

Default 0.001

Predicates

• 1.0e-10 < value < 1.0

guess_type:

Type of initial guess for response. none will start from a zero guess for the response functions. chk restarts a previous calculation which was dumped using the write_checkpoint keyword. mw will start from final orbitals in a previous calculation written using the write_orbitals keyword. The orbitals will be re-projected into the new computational setup.

Type str

Default none

Predicates

• value.lower() in ['none', 'chk', 'mw', 'cube']

write_checkpoint:

Write perturbed orbitals to disk in each iteration, file name <path_checkpoint>/<X/Y>_rsp_<direction>_idx_<0..N>. Can be used as chk initial guess in subsequent calculations.

Type bool

Default False

path_checkpoint:

Path to checkpoint files during SCF, used with write_checkpoint and chk guess.

Type str

Default checkpoint

Predicates

• value[-1] != '/'

write_orbitals:

Write final perturbed orbitals to disk, file name <path_orbitals>/<X/Y>_<p/a/b>_rsp_<direction>_idx_<0..Np/Na/Nb>. Can be used as mw initial guess in subsequent calculations.

Type bool

Default False

path_orbitals:

Path to where converged orbitals will be written in connection with the write_orbitals keyword.

Type str

Default orbitals

Predicates

• value[-1] != '/'

orbital_thrs:

Convergence threshold for orbital residuals.

Type float

Default 10 * user['world_prec']

localize:

Use canonical or localized unperturbed orbitals.

Type bool

Default user['SCF']['localize']

PCM:

Includes parameters related to the computation of the reaction field energy of a system in an environment within the Polarizable Continuum Model.

Sections

SCRF:

Parameters for the Self-Consistent Reaction Field optimization.

Keywords

max_iter:

Max number of iterations allowed in the nested procedure.

Type int

Default 100

dynamic_thrs:

Set the convergence threshold for the nested procedure. true will dynamically tighten the convergence threshold based on the absolute value of the latest orbital update as. When the orbitals are close to convergence (mo_residual < world_prec*10) the convergence threshold will be set equal to world_prec. false uses world_prec as convergence threshold throughout.

Type bool

Default True

density_type:

What part of the total molecular charge density to use in the algorithm. total uses the total charge density. nuclear uses only the nuclear part of the total charge density. electronic uses only the electronic part of the total charge density.

Type str

Default total

Predicates

• value.lower() in ['total', 'nuclear', 'electronic']

kain:

Number of previous reaction field iterates kept for convergence acceleration during the nested precedure.

Type int

Default user['SCF']['kain']

Solvent:

Parameters for the Self-Consistent Reaction Field optimization.

Sections

Permittivity:

Parameters for the permittivity function.

Keywords

epsilon_in:

Permittivity inside the cavity. 1.0 is the permittivity of free space, anything other than this is undefined behaviour.

Type float

Default 1.0

formulation:

Formulation of the Permittivity function. Currently only the exponential is available.

Type str

Default exponential

Predicates

• value.lower() in ['exponential']

Sections

epsilon_out:

Parameters for the continuum solvent outside the cavity.

Keywords

nonequilibrium:

Whether to use the nonequilibrium formulation of response, i.e. use the dynamic permittivity for the calculation of the response reaction field. Defaults to false.

Type bool

Default False

static:

Static permittivity outside the cavity. This is characteristic of the solvent used.

Type float

Default 1.0

dynamic:

Dynamic permittivity outside the cavity. This is characteristic of the solvent used and relevant only in response calculations. Defaults to the same value as epsilon_static.

Type float

Default user['PCM']['Solvent']['Permittivity']['epsilon_out']['static']

DebyeHuckelScreening:

Parameters for the Debye-Huckel screening factor

Keywords

ion_strength:

Ionic strength of the electrolyte in mol/L. This represents the concentration of the ions in the bulk solvent.

Type float

Default 1.0

ion_radius:

Amount with which the vdw-radius of the atoms will be increased. The screening factor will have an area of effect that is often going to be larger than the vdw-cavity, but centered in the same atoms.

Type float

Default 0.0

ion_width:

Width of the transition between the solute and the ion accessible part.

Type float

Default 0.2

formulation:

formulation of the debye-huckel screening factor. Currently only the variable factor is implemented. variable: implement the screening functions as k = (1-C_ion)k_out

Type str

Default variable

Predicates

• value.lower() in ['variable']

Cavity:

Define the interlocking spheres cavity.

Keywords

mode:

Determines how to set up the interlocking spheres cavity. atoms: centers are taken from the molecular geometry, radii taken from tabulated data (van der Waals radius), and rescaled using the parameters alpha, beta and sigma (R_i <- alpha*R_i + beta*sigma). Default spheres can be modified and/or extra spheres added, using the $spheres section, see documentation. explicit: centers and radii given explicitly in the spheres block.

Type str

Default atoms

Predicates

• value.lower() in ['atoms', 'explicit']

spheres:

This input parameter affects the list of spheres used to generate the cavity. In all cases, values for the radius, the radius scaling factor (alpha), the width (sigma), and the width scaling factor (beta) can be modified. If they are not specified their global default values are used. In atoms mode, we modify the default list of spheres, built with centers from the molecular geometry and radii from internal tabulated van der Waals values. To substitute a sphere, include a line like: `` $spheres i R [alpha] [beta] [sigma] $end `` to specify that the i atom in the molecule (0-based indexing) should use radius R instead of the pre-tabulated vdW radius. To add a sphere, include a line like: `` $spheres x y z R [alpha] [beta] [sigma] $end ` to specify that a sphere of radius ``R should be added at position (x, y, z). Spheres added in this way are not aware of their parent atom, if any. They will not contribute to the molecular gradient. In explicit mode, we build the complete sphere list from scratch. You can add a line like: `` $spheres x y z R [alpha] [beta] [sigma] $end `` to specify that a sphere of radius R should be added at position (x, y, z). Spheres added in this way are not aware of their parent atom, if any. They will not contribute to the molecular gradient. Alternatively, you can specify a line like: `` $spheres i R [alpha] [beta] [sigma] $end `` to specify that the i atom in the molecule (0-based indexing) should use radius R. Spheres added in this way are aware of their parent atom. They will contribute to the molecular gradient.

Type str

Default ````

alpha:

Scaling factor on the radius term for the cavity rescaling (R_i <- alpha*R_i + beta*sigma). Only used for the default vdW radii in atoms mode, not if explicit $spheres are given.

Type float

Default 1.1

beta:

Scaling factor on the boundary width term for the cavity rescaling (R_i <- alpha*R_i + beta*sigma). Only used for the default vdW radii in atoms mode, not if explicit $spheres are given.

Type float

Default 0.5

sigma:

Width of cavity boundary, smaller value means sharper transition. This quantity has dimensions of length. The default value is in atomic units.

Type float

Default 0.2

GeometryOptimizer:

Includes parameters related to the internal geometry optimization using the SQNM (Stabilized Quasi-Newton Method) for noisy PES. Geometry optimizations require accurate forces. Consider setting world_prec to 1e-5 to 1e-7. Convergence issues can usually be solved by increasing the precision of the SCF calculation. If that does not work, try setting the initial step size manually.

Keywords

run:

Run optimizer. Otherwise single point energy/properties are computed.

Type bool

Default False

use_previous_guess:

Start each SCF from the converged orbitals from the previous geometry step. The guess_type will change to “mw” after the first iteration, and the intermediate orbitals will be stored in the “orbitals” directory. If toggled off, start over using the same initial guess method as in the first iteration.

Type bool

Default False

init_step_size:

Initial step size. For systems with hard bonds (e.g. C-C) use a value between and 1.0 and 2.5. If a system only contains weaker bonds a value up to 5.0 may speed up the convergence. Use a small negative number (should be between -0.1 and -0.5) for an automatic guess. The optimal step size is the inverse of the largest eigenvalue of the hessian matrix.

Type float

Default -0.5

minimal_step_size:

Minimal step size. It rarely makes sense to change it.

Type float

Default 0.01

max_history_length:

Maximum length of history list. Energies and forces from the previous n geometry optimization iterations are used to estimate the hessian matrix. Use a value between 2 and 20. A lower value makes the SQNM algorithm behave more like steepest descent and slows down convergence. But it can handle more noise in the energies and forces. It rarely makes sense to change it.

Type int

Default 10

subspace_tolerance:

Lower limit on linear dependencies of basis vectors in history listSubspace tolerance. Use a number between 1e-9 and 1e-1. A high subspace tolerance slows down convergence but improves numerical stability when the energies and forces contain a lot of noise. It rarely makes sense to change it.

Type float

Default 0.001

max_iter:

Maximum number of geometry optimization iterations.

Type int

Default 100

max_force_component:

The geometry optimization stopps when the absolute value of all force components is smaller than this keyword. A value between 1e-3 and 1e-4 is tight enough for most applications.

Type float

Default 0.005

OrbitalOccupancies:

Modify the default orbital occupancies in order to perform a DeltaSCF calculation.

Keywords

occupancies:

List of orbitals, i, for which the default occupancy, f, should be overwritten, written as a list in the format “i f_up f_down”, where the orbitals are indexed from zero.

Type str

Default ````

Constants:

Physical and mathematical constants used by MRChem

Keywords

hartree2simagnetizability:

Conversion factor for magnetizability from atomic units to SI units (unit: J T^-2). Affected code: Printed value of the magnetizability property.

Type float

Default 78.9451185

light_speed:

Speed of light in atomic units (unit: au). Affected code: Relativistic Hamiltonians (ZORA, etc.)

Type float

Default 137.035999084

angstrom2bohrs:

Conversion factor for Cartesian coordinates from Angstrom to Bohr (unit: Å^-1). Affected code: Parsing of input coordinates, printed coordinates

Type float

Default 1.8897261246257702

hartree2kjmol:

Conversion factor from Hartree to kJ/mol (unit: kJ mol^-1). Affected code: Printed value of energies.

Type float

Default 2625.4996394798254

hartree2kcalmol:

Conversion factor from Hartree to kcal/mol (unit: kcal mol^-1). Affected code: Printed value of energies.

Type float

Default 627.5094740630558

hartree2ev:

Conversion factor from Hartree to eV (unit: ev). Affected code: Printed value of energies.

Type float

Default 27.211386245988

hartree2wavenumbers:

Conversion factor from Hartree to wavenumbers (unit: cm^-1). Affected code: Printed value of frequencies.

Type float

Default 219474.6313632

fine_structure_constant:

Fine-structure constant in atomic units (unit: au). Affected code: Certain magnetic interaction operators.

Type float

Default 0.0072973525693

electron_g_factor:

Electron g factor in atomic units (unit: au). Affected code: Certain magnetic interaction operators.

Type float

Default -2.00231930436256

dipmom_au2debye:

Conversion factor for dipoles from atomic units to Debye (unit: ?). Affected code: Printed value of dipole moments.

Type float

Default 2.5417464739297717

boltzmann_constant:

Boltzmann constant in (unit: J K^-1). Affected code: Value of the Debye-Huckel screening parameter in the Poisson-Boltzmann equation.

Type float

Default 1.380649e-23

elementary_charge:

Elementary charge in (unit: C). Affected code: Value of the Debye-Huckel screening parameter in the Poisson-Boltzmann equation.

Type float

Default 1.602176634e-19

e0:

Permittivity of free space (unit: F m^-1). Affected code: Value of the Debye-Huckel screening parameter in the Poisson-Boltzmann equation.

Type float

Default 8.8541878128e-12

N_a:

Avogadro constant (unit: mol^-1). Affected code: Value of the Debye-Huckel screening parameter in the Poisson-Boltzmann equation.

Type float

Default 6.02214076e+23

meter2bohr:

conversion factor from meter to Bohr radius (unit: m^-1). Affected code: Value of the Debye-Huckel screening parameter in the Poisson-Boltzmann equation.

Type float

Default 18897261246.2577

Elements:

list of elements with data

Sections

h:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.2

covalent:

covalent value element

Type float

Default 0.32

Z:

z-value of element

Type int

Default 1

mass:

mass of element

Type float

Default 1.00794

symbol:

symbol of element

Type str

Default H

bpt:

bpt of element

Type float

Default 20.268

mpt:

mpt of element

Type float

Default 14.025

density:

density of element

Type float

Default 0.0899

volume:

volume of element

Type float

Default 14.4

name:

name of element

Type str

Default Hydrogen

debye:

debye of element

Type float

Default 110.0

a:

a of element

Type float

Default 3.75

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.731

conf:

conf of element

Type str

Default 1s1

r_rms:

r_rms of element

Type float

Default 2.6569547399e-05

he:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.4

covalent:

covalent value element

Type float

Default 0.93

Z:

z-value of element

Type int

Default 2

mass:

mass of element

Type float

Default 4.002602

symbol:

symbol of element

Type str

Default He

bpt:

bpt of element

Type float

Default 4.215

mpt:

mpt of element

Type float

Default 0.95

density:

density of element

Type float

Default 0.1787

volume:

volume of element

Type float

Default 0.0

name:

name of element

Type str

Default Helium

debye:

debye of element

Type float

Default -26.0

a:

a of element

Type float

Default 3.57

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.633

conf:

conf of element

Type str

Default 1s2

r_rms:

r_rms of element

Type float

Default 3.5849373401e-05

li:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.81

covalent:

covalent value element

Type float

Default 1.23

Z:

z-value of element

Type int

Default 3

mass:

mass of element

Type float

Default 6.941

symbol:

symbol of element

Type str

Default Li

bpt:

bpt of element

Type float

Default 1615.0

mpt:

mpt of element

Type float

Default 453.7

density:

density of element

Type float

Default 0.53

volume:

volume of element

Type float

Default 13.1

name:

name of element

Type str

Default Lithium

debye:

debye of element

Type float

Default 400.0

a:

a of element

Type float

Default 3.49

crystal:

crystal of element

Type str

Default BCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default 1s2_2s1

r_rms:

r_rms of element

Type float

Default 4.0992133976e-05

be:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.53

covalent:

covalent value element

Type float

Default 0.9

Z:

z-value of element

Type int

Default 4

mass:

mass of element

Type float

Default 9.012182

symbol:

symbol of element

Type str

Default Be

bpt:

bpt of element

Type float

Default 2745.0

mpt:

mpt of element

Type float

Default 1560.0

density:

density of element

Type float

Default 1.85

volume:

volume of element

Type float

Default 5.0

name:

name of element

Type str

Default Beryllium

debye:

debye of element

Type float

Default 1000.0

a:

a of element

Type float

Default 2.29

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.567

conf:

conf of element

Type str

Default 1s2_2s2

r_rms:

r_rms of element

Type float

Default 4.3632829651e-05

b:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.92

covalent:

covalent value element

Type float

Default 0.82

Z:

z-value of element

Type int

Default 5

mass:

mass of element

Type float

Default 10.811

symbol:

symbol of element

Type str

Default B

bpt:

bpt of element

Type float

Default 4275.0

mpt:

mpt of element

Type float

Default 2300.0

density:

density of element

Type float

Default 2.34

volume:

volume of element

Type float

Default 4.6

name:

name of element

Type str

Default Boron

debye:

debye of element

Type float

Default 1250.0

a:

a of element

Type float

Default 8.73

crystal:

crystal of element

Type str

Default TET

cpera:

cpera of element

Type float

Default 0.576

conf:

conf of element

Type str

Default 1s2_2s2_2p1

r_rms:

r_rms of element

Type float

Default 4.5906118608e-05

c:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.7

covalent:

covalent value element

Type float

Default 0.77

Z:

z-value of element

Type int

Default 6

mass:

mass of element

Type float

Default 12.011

symbol:

symbol of element

Type str

Default C

bpt:

bpt of element

Type float

Default 4470.0

mpt:

mpt of element

Type float

Default 4100.0

density:

density of element

Type float

Default 2.62

volume:

volume of element

Type float

Default 4.58

name:

name of element

Type str

Default Carbon

debye:

debye of element

Type float

Default 1860.0

a:

a of element

Type float

Default 3.57

crystal:

crystal of element

Type str

Default DIA

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default 1s2_2s2_2p2

r_rms:

r_rms of element

Type float

Default 4.6940079496e-05

n:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.55

covalent:

covalent value element

Type float

Default 0.75

Z:

z-value of element

Type int

Default 7

mass:

mass of element

Type float

Default 14.00674

symbol:

symbol of element

Type str

Default N

bpt:

bpt of element

Type float

Default 77.35

mpt:

mpt of element

Type float

Default 63.14

density:

density of element

Type float

Default 1.251

volume:

volume of element

Type float

Default 17.3

name:

name of element

Type str

Default Nitrogen

debye:

debye of element

Type float

Default -79.0

a:

a of element

Type float

Default 4.039

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.651

conf:

conf of element

Type str

Default 1s2_2s2_2p3

r_rms:

r_rms of element

Type float

Default 4.8847128967e-05

o:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.52

covalent:

covalent value element

Type float

Default 0.73

Z:

z-value of element

Type int

Default 8

mass:

mass of element

Type float

Default 15.9994

symbol:

symbol of element

Type str

Default O

bpt:

bpt of element

Type float

Default 90.18

mpt:

mpt of element

Type float

Default 50.35

density:

density of element

Type float

Default 1.429

volume:

volume of element

Type float

Default 14.0

name:

name of element

Type str

Default Oxygen

debye:

debye of element

Type float

Default -46.0

a:

a of element

Type float

Default 6.83

crystal:

crystal of element

Type str

Default CUB

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default 1s2_2s2_2p4

r_rms:

r_rms of element

Type float

Default 5.0580178957e-05

f:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.47

covalent:

covalent value element

Type float

Default 0.72

Z:

z-value of element

Type int

Default 9

mass:

mass of element

Type float

Default 18.9984032

symbol:

symbol of element

Type str

Default F

bpt:

bpt of element

Type float

Default 84.95

mpt:

mpt of element

Type float

Default 53.48

density:

density of element

Type float

Default 1.696

volume:

volume of element

Type float

Default 17.1

name:

name of element

Type str

Default Fluorine

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default MCL

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default 1s2_2s2_2p5

r_rms:

r_rms of element

Type float

Default 5.2927138943e-05

ne:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.54

covalent:

covalent value element

Type float

Default 0.71

Z:

z-value of element

Type int

Default 10

mass:

mass of element

Type float

Default 20.1797

symbol:

symbol of element

Type str

Default Ne

bpt:

bpt of element

Type float

Default 27.096

mpt:

mpt of element

Type float

Default 24.553

density:

density of element

Type float

Default 0.901

volume:

volume of element

Type float

Default 16.7

name:

name of element

Type str

Default Neon

debye:

debye of element

Type float

Default 63.0

a:

a of element

Type float

Default 4.43

crystal:

crystal of element

Type str

Default FCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default 1s2_2s2_2p6

r_rms:

r_rms of element

Type float

Default 5.3654104231e-05

na:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 2.27

covalent:

covalent value element

Type float

Default 1.54

Z:

z-value of element

Type int

Default 11

mass:

mass of element

Type float

Default 22.989768

symbol:

symbol of element

Type str

Default Na

bpt:

bpt of element

Type float

Default 1156.0

mpt:

mpt of element

Type float

Default 371.0

density:

density of element

Type float

Default 0.97

volume:

volume of element

Type float

Default 23.7

name:

name of element

Type str

Default Sodium

debye:

debye of element

Type float

Default 150.0

a:

a of element

Type float

Default 4.23

crystal:

crystal of element

Type str

Default BCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Ne]3s1

r_rms:

r_rms of element

Type float

Default 5.5699159416e-05

mg:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.73

covalent:

covalent value element

Type float

Default 1.36

Z:

z-value of element

Type int

Default 12

mass:

mass of element

Type float

Default 24.305

symbol:

symbol of element

Type str

Default Mg

bpt:

bpt of element

Type float

Default 1363.0

mpt:

mpt of element

Type float

Default 922.0

density:

density of element

Type float

Default 1.74

volume:

volume of element

Type float

Default 13.97

name:

name of element

Type str

Default Magnesium

debye:

debye of element

Type float

Default 318.0

a:

a of element

Type float

Default 3.21

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.624

conf:

conf of element

Type str

Default [Ne]3s2

r_rms:

r_rms of element

Type float

Default 5.6341070732e-05

al:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.84

covalent:

covalent value element

Type float

Default 1.18

Z:

z-value of element

Type int

Default 13

mass:

mass of element

Type float

Default 26.981539

symbol:

symbol of element

Type str

Default Al

bpt:

bpt of element

Type float

Default 2793.0

mpt:

mpt of element

Type float

Default 933.25

density:

density of element

Type float

Default 2.7

volume:

volume of element

Type float

Default 10.0

name:

name of element

Type str

Default Aluminum

debye:

debye of element

Type float

Default 394.0

a:

a of element

Type float

Default 4.05

crystal:

crystal of element

Type str

Default FCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Ne]3s2_3p1

r_rms:

r_rms of element

Type float

Default 5.8165765928e-05

si:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 2.1

covalent:

covalent value element

Type float

Default 1.11

Z:

z-value of element

Type int

Default 14

mass:

mass of element

Type float

Default 28.0855

symbol:

symbol of element

Type str

Default Si

bpt:

bpt of element

Type float

Default 3540.0

mpt:

mpt of element

Type float

Default 1685.0

density:

density of element

Type float

Default 2.33

volume:

volume of element

Type float

Default 12.1

name:

name of element

Type str

Default Silicon

debye:

debye of element

Type float

Default 625.0

a:

a of element

Type float

Default 5.43

crystal:

crystal of element

Type str

Default DIA

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Ne]3s2_3p2

r_rms:

r_rms of element

Type float

Default 5.8743802504e-05

p:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.8

covalent:

covalent value element

Type float

Default 1.06

Z:

z-value of element

Type int

Default 15

mass:

mass of element

Type float

Default 30.97362

symbol:

symbol of element

Type str

Default P

bpt:

bpt of element

Type float

Default 550.0

mpt:

mpt of element

Type float

Default 317.3

density:

density of element

Type float

Default 1.82

volume:

volume of element

Type float

Default 17.0

name:

name of element

Type str

Default Phosphorus

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 7.17

crystal:

crystal of element

Type str

Default CUB

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Ne]3s2_3p3

r_rms:

r_rms of element

Type float

Default 6.0399312923e-05

s:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.8

covalent:

covalent value element

Type float

Default 1.02

Z:

z-value of element

Type int

Default 16

mass:

mass of element

Type float

Default 32.066

symbol:

symbol of element

Type str

Default S

bpt:

bpt of element

Type float

Default 717.75

mpt:

mpt of element

Type float

Default 388.36

density:

density of element

Type float

Default 2.07

volume:

volume of element

Type float

Default 15.5

name:

name of element

Type str

Default Sulfur

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 10.47

crystal:

crystal of element

Type str

Default ORC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Ne]3s2_3p4

r_rms:

r_rms of element

Type float

Default 6.0927308666e-05

cl:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.75

covalent:

covalent value element

Type float

Default 0.99

Z:

z-value of element

Type int

Default 17

mass:

mass of element

Type float

Default 35.4527

symbol:

symbol of element

Type str

Default Cl

bpt:

bpt of element

Type float

Default 239.1

mpt:

mpt of element

Type float

Default 172.16

density:

density of element

Type float

Default 3.17

volume:

volume of element

Type float

Default 22.7

name:

name of element

Type str

Default Chlorine

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 6.24

crystal:

crystal of element

Type str

Default ORC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Ne]3s2_3p5

r_rms:

r_rms of element

Type float

Default 6.2448101115e-05

ar:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.88

covalent:

covalent value element

Type float

Default 0.98

Z:

z-value of element

Type int

Default 18

mass:

mass of element

Type float

Default 39.948

symbol:

symbol of element

Type str

Default Ar

bpt:

bpt of element

Type float

Default 87.3

mpt:

mpt of element

Type float

Default 83.81

density:

density of element

Type float

Default 1.784

volume:

volume of element

Type float

Default 28.5

name:

name of element

Type str

Default Argon

debye:

debye of element

Type float

Default 85.0

a:

a of element

Type float

Default 5.26

crystal:

crystal of element

Type str

Default FCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Ne]3s2_3p6

r_rms:

r_rms of element

Type float

Default 6.4800211825e-05

k:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 2.75

covalent:

covalent value element

Type float

Default 2.03

Z:

z-value of element

Type int

Default 19

mass:

mass of element

Type float

Default 39.0983

symbol:

symbol of element

Type str

Default K

bpt:

bpt of element

Type float

Default 1032.0

mpt:

mpt of element

Type float

Default 336.35

density:

density of element

Type float

Default 0.86

volume:

volume of element

Type float

Default 45.46

name:

name of element

Type str

Default Potassium

debye:

debye of element

Type float

Default 100.0

a:

a of element

Type float

Default 5.23

crystal:

crystal of element

Type str

Default BCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Ar]4s1

r_rms:

r_rms of element

Type float

Default 6.4346167051e-05

ca:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 2.31

covalent:

covalent value element

Type float

Default 1.91

Z:

z-value of element

Type int

Default 20

mass:

mass of element

Type float

Default 40.078

symbol:

symbol of element

Type str

Default Ca

bpt:

bpt of element

Type float

Default 1757.0

mpt:

mpt of element

Type float

Default 1112.0

density:

density of element

Type float

Default 1.55

volume:

volume of element

Type float

Default 29.9

name:

name of element

Type str

Default Calcium

debye:

debye of element

Type float

Default 230.0

a:

a of element

Type float

Default 5.58

crystal:

crystal of element

Type str

Default FCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Ar]4s2

r_rms:

r_rms of element

Type float

Default 6.4800211825e-05

sc:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.62

Z:

z-value of element

Type int

Default 21

mass:

mass of element

Type float

Default 44.95591

symbol:

symbol of element

Type str

Default Sc

bpt:

bpt of element

Type float

Default 3104.0

mpt:

mpt of element

Type float

Default 1812.0

density:

density of element

Type float

Default 3.0

volume:

volume of element

Type float

Default 15.0

name:

name of element

Type str

Default Scandium

debye:

debye of element

Type float

Default -359.0

a:

a of element

Type float

Default 3.31

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.594

conf:

conf of element

Type str

Default [Ar]3d1_4s2

r_rms:

r_rms of element

Type float

Default 6.6963627201e-05

ti:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.45

Z:

z-value of element

Type int

Default 22

mass:

mass of element

Type float

Default 47.88

symbol:

symbol of element

Type str

Default Ti

bpt:

bpt of element

Type float

Default 3562.0

mpt:

mpt of element

Type float

Default 1943.0

density:

density of element

Type float

Default 4.5

volume:

volume of element

Type float

Default 10.64

name:

name of element

Type str

Default Titanium

debye:

debye of element

Type float

Default 380.0

a:

a of element

Type float

Default 2.95

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.588

conf:

conf of element

Type str

Default [Ar]3d2_4s2

r_rms:

r_rms of element

Type float

Default 6.818557748e-05

v:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.34

Z:

z-value of element

Type int

Default 23

mass:

mass of element

Type float

Default 50.9415

symbol:

symbol of element

Type str

Default V

bpt:

bpt of element

Type float

Default 3682.0

mpt:

mpt of element

Type float

Default 2175.0

density:

density of element

Type float

Default 5.8

volume:

volume of element

Type float

Default 8.78

name:

name of element

Type str

Default Vanadium

debye:

debye of element

Type float

Default 390.0

a:

a of element

Type float

Default 3.02

crystal:

crystal of element

Type str

Default BCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Ar]3d3_4s2

r_rms:

r_rms of element

Type float

Default 6.935761683e-05

cr:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.18

Z:

z-value of element

Type int

Default 24

mass:

mass of element

Type float

Default 51.9961

symbol:

symbol of element

Type str

Default Cr

bpt:

bpt of element

Type float

Default 2945.0

mpt:

mpt of element

Type float

Default 2130.0

density:

density of element

Type float

Default 7.19

volume:

volume of element

Type float

Default 7.23

name:

name of element

Type str

Default Chromium

debye:

debye of element

Type float

Default 460.0

a:

a of element

Type float

Default 2.88

crystal:

crystal of element

Type str

Default BCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Ar]3d5_4s1

r_rms:

r_rms of element

Type float

Default 6.9738057221e-05

mn:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.17

Z:

z-value of element

Type int

Default 25

mass:

mass of element

Type float

Default 54.93085

symbol:

symbol of element

Type str

Default Mn

bpt:

bpt of element

Type float

Default 2335.0

mpt:

mpt of element

Type float

Default 1517.0

density:

density of element

Type float

Default 7.43

volume:

volume of element

Type float

Default 1.39

name:

name of element

Type str

Default Manganese

debye:

debye of element

Type float

Default 400.0

a:

a of element

Type float

Default 8.89

crystal:

crystal of element

Type str

Default CUB

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Ar]3d5_4s2

r_rms:

r_rms of element

Type float

Default 7.0850896638e-05

fe:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.17

Z:

z-value of element

Type int

Default 26

mass:

mass of element

Type float

Default 55.847

symbol:

symbol of element

Type str

Default Fe

bpt:

bpt of element

Type float

Default 3135.0

mpt:

mpt of element

Type float

Default 1809.0

density:

density of element

Type float

Default 7.86

volume:

volume of element

Type float

Default 7.1

name:

name of element

Type str

Default Iron

debye:

debye of element

Type float

Default 460.0

a:

a of element

Type float

Default 2.87

crystal:

crystal of element

Type str

Default BCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Ar]3d6_4s2

r_rms:

r_rms of element

Type float

Default 7.1212829817e-05

co:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.16

Z:

z-value of element

Type int

Default 27

mass:

mass of element

Type float

Default 58.9332

symbol:

symbol of element

Type str

Default Co

bpt:

bpt of element

Type float

Default 3201.0

mpt:

mpt of element

Type float

Default 1768.0

density:

density of element

Type float

Default 8.9

volume:

volume of element

Type float

Default 6.7

name:

name of element

Type str

Default Cobalt

debye:

debye of element

Type float

Default 385.0

a:

a of element

Type float

Default 2.51

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Ar]3d7_4s2

r_rms:

r_rms of element

Type float

Default 7.2273420879e-05

ni:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.15

Z:

z-value of element

Type int

Default 28

mass:

mass of element

Type float

Default 58.69

symbol:

symbol of element

Type str

Default Ni

bpt:

bpt of element

Type float

Default 3187.0

mpt:

mpt of element

Type float

Default 1726.0

density:

density of element

Type float

Default 8.9

volume:

volume of element

Type float

Default 6.59

name:

name of element

Type str

Default Nickel

debye:

debye of element

Type float

Default 375.0

a:

a of element

Type float

Default 3.52

crystal:

crystal of element

Type str

Default FCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Ar]3d8_4s2

r_rms:

r_rms of element

Type float

Default 7.1923970253e-05

cu:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.17

Z:

z-value of element

Type int

Default 29

mass:

mass of element

Type float

Default 63.546

symbol:

symbol of element

Type str

Default Cu

bpt:

bpt of element

Type float

Default 2836.0

mpt:

mpt of element

Type float

Default 1357.6

density:

density of element

Type float

Default 8.96

volume:

volume of element

Type float

Default 7.1

name:

name of element

Type str

Default Copper

debye:

debye of element

Type float

Default 315.0

a:

a of element

Type float

Default 3.61

crystal:

crystal of element

Type str

Default FCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Ar]3d10_4s1

r_rms:

r_rms of element

Type float

Default 7.3633018675e-05

zn:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.25

Z:

z-value of element

Type int

Default 30

mass:

mass of element

Type float

Default 65.39

symbol:

symbol of element

Type str

Default Zn

bpt:

bpt of element

Type float

Default 1180.0

mpt:

mpt of element

Type float

Default 692.73

density:

density of element

Type float

Default 7.14

volume:

volume of element

Type float

Default 9.2

name:

name of element

Type str

Default Zinc

debye:

debye of element

Type float

Default 234.0

a:

a of element

Type float

Default 2.66

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Ar]3d10_4s2

r_rms:

r_rms of element

Type float

Default 7.3963875193e-05

ga:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.87

covalent:

covalent value element

Type float

Default 1.26

Z:

z-value of element

Type int

Default 31

mass:

mass of element

Type float

Default 69.723

symbol:

symbol of element

Type str

Default Ga

bpt:

bpt of element

Type float

Default 2478.0

mpt:

mpt of element

Type float

Default 302.9

density:

density of element

Type float

Default 5.91

volume:

volume of element

Type float

Default 11.8

name:

name of element

Type str

Default Gallium

debye:

debye of element

Type float

Default 240.0

a:

a of element

Type float

Default 4.51

crystal:

crystal of element

Type str

Default ORC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Ar]3d10_4s2_4p1

r_rms:

r_rms of element

Type float

Default 7.5568424848e-05

ge:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 2.11

covalent:

covalent value element

Type float

Default 1.22

Z:

z-value of element

Type int

Default 32

mass:

mass of element

Type float

Default 72.61

symbol:

symbol of element

Type str

Default Ge

bpt:

bpt of element

Type float

Default 3107.0

mpt:

mpt of element

Type float

Default 1210.4

density:

density of element

Type float

Default 5.32

volume:

volume of element

Type float

Default 13.6

name:

name of element

Type str

Default Germanium

debye:

debye of element

Type float

Default 360.0

a:

a of element

Type float

Default 5.66

crystal:

crystal of element

Type str

Default DIA

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Ar]3d10_4s2_4p2

r_rms:

r_rms of element

Type float

Default 7.7097216161e-05

as:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.85

covalent:

covalent value element

Type float

Default 1.2

Z:

z-value of element

Type int

Default 33

mass:

mass of element

Type float

Default 74.92159

symbol:

symbol of element

Type str

Default As

bpt:

bpt of element

Type float

Default 876.0

mpt:

mpt of element

Type float

Default 1081.0

density:

density of element

Type float

Default 5.72

volume:

volume of element

Type float

Default 13.1

name:

name of element

Type str

Default Arsenic

debye:

debye of element

Type float

Default 285.0

a:

a of element

Type float

Default 4.13

crystal:

crystal of element

Type str

Default RHL

cpera:

cpera of element

Type float

Default 54.16

conf:

conf of element

Type str

Default [Ar]3d10_4s2_4p3

r_rms:

r_rms of element

Type float

Default 7.7394645153e-05

se:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.9

covalent:

covalent value element

Type float

Default 1.16

Z:

z-value of element

Type int

Default 34

mass:

mass of element

Type float

Default 78.96

symbol:

symbol of element

Type str

Default Se

bpt:

bpt of element

Type float

Default 958.0

mpt:

mpt of element

Type float

Default 494.0

density:

density of element

Type float

Default 4.8

volume:

volume of element

Type float

Default 16.45

name:

name of element

Type str

Default Selenium

debye:

debye of element

Type float

Default -150.0

a:

a of element

Type float

Default 4.36

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Ar]3d10_4s2_4p4

r_rms:

r_rms of element

Type float

Default 7.8843427408e-05

br:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.83

covalent:

covalent value element

Type float

Default 1.14

Z:

z-value of element

Type int

Default 35

mass:

mass of element

Type float

Default 79.904

symbol:

symbol of element

Type str

Default Br

bpt:

bpt of element

Type float

Default 332.25

mpt:

mpt of element

Type float

Default 265.9

density:

density of element

Type float

Default 3.12

volume:

volume of element

Type float

Default 23.5

name:

name of element

Type str

Default Bromine

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 6.67

crystal:

crystal of element

Type str

Default ORC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Ar]3d10_4s2_4p5

r_rms:

r_rms of element

Type float

Default 7.8558604038e-05

kr:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 2.02

covalent:

covalent value element

Type float

Default 1.12

Z:

z-value of element

Type int

Default 36

mass:

mass of element

Type float

Default 83.8

symbol:

symbol of element

Type str

Default Kr

bpt:

bpt of element

Type float

Default 119.8

mpt:

mpt of element

Type float

Default 115.78

density:

density of element

Type float

Default 3.74

volume:

volume of element

Type float

Default 38.9

name:

name of element

Type str

Default Krypton

debye:

debye of element

Type float

Default -73.0

a:

a of element

Type float

Default 5.72

crystal:

crystal of element

Type str

Default FCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Ar]3d10_4s2_4p6

r_rms:

r_rms of element

Type float

Default 7.9959560033e-05

rb:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 3.03

covalent:

covalent value element

Type float

Default 2.16

Z:

z-value of element

Type int

Default 37

mass:

mass of element

Type float

Default 85.4678

symbol:

symbol of element

Type str

Default Rb

bpt:

bpt of element

Type float

Default 961.0

mpt:

mpt of element

Type float

Default 312.64

density:

density of element

Type float

Default 1.53

volume:

volume of element

Type float

Default 55.9

name:

name of element

Type str

Default Rubidium

debye:

debye of element

Type float

Default -56.0

a:

a of element

Type float

Default 5.59

crystal:

crystal of element

Type str

Default BCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Kr]5s1

r_rms:

r_rms of element

Type float

Default 8.0233033713e-05

sr:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 2.49

covalent:

covalent value element

Type float

Default 1.91

Z:

z-value of element

Type int

Default 38

mass:

mass of element

Type float

Default 87.62

symbol:

symbol of element

Type str

Default Sr

bpt:

bpt of element

Type float

Default 1650.0

mpt:

mpt of element

Type float

Default 1041.0

density:

density of element

Type float

Default 2.6

volume:

volume of element

Type float

Default 33.7

name:

name of element

Type str

Default Strontium

debye:

debye of element

Type float

Default -147.0

a:

a of element

Type float

Default 6.08

crystal:

crystal of element

Type str

Default FCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Kr]5s2

r_rms:

r_rms of element

Type float

Default 8.1040799081e-05

y:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.62

Z:

z-value of element

Type int

Default 39

mass:

mass of element

Type float

Default 88.90585

symbol:

symbol of element

Type str

Default Y

bpt:

bpt of element

Type float

Default 3611.0

mpt:

mpt of element

Type float

Default 1799.0

density:

density of element

Type float

Default 4.5

volume:

volume of element

Type float

Default 19.8

name:

name of element

Type str

Default Yttrium

debye:

debye of element

Type float

Default -256.0

a:

a of element

Type float

Default 3.65

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.571

conf:

conf of element

Type str

Default [Kr]4d1_5s2

r_rms:

r_rms of element

Type float

Default 8.1305968993e-05

zr:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.45

Z:

z-value of element

Type int

Default 40

mass:

mass of element

Type float

Default 91.224

symbol:

symbol of element

Type str

Default Zr

bpt:

bpt of element

Type float

Default 4682.0

mpt:

mpt of element

Type float

Default 2125.0

density:

density of element

Type float

Default 6.49

volume:

volume of element

Type float

Default 14.1

name:

name of element

Type str

Default Zirconium

debye:

debye of element

Type float

Default 250.0

a:

a of element

Type float

Default 3.23

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.593

conf:

conf of element

Type str

Default [Kr]4d2_5s2

r_rms:

r_rms of element

Type float

Default 8.156915998e-05

nb:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.34

Z:

z-value of element

Type int

Default 41

mass:

mass of element

Type float

Default 92.90638

symbol:

symbol of element

Type str

Default Nb

bpt:

bpt of element

Type float

Default 5017.0

mpt:

mpt of element

Type float

Default 2740.0

density:

density of element

Type float

Default 8.55

volume:

volume of element

Type float

Default 10.87

name:

name of element

Type str

Default Niobium

debye:

debye of element

Type float

Default 275.0

a:

a of element

Type float

Default 3.3

crystal:

crystal of element

Type str

Default BCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Kr]4d4_5s1

r_rms:

r_rms of element

Type float

Default 8.2347219223e-05

mo:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.3

Z:

z-value of element

Type int

Default 42

mass:

mass of element

Type float

Default 95.94

symbol:

symbol of element

Type str

Default Mo

bpt:

bpt of element

Type float

Default 4912.0

mpt:

mpt of element

Type float

Default 2890.0

density:

density of element

Type float

Default 10.2

volume:

volume of element

Type float

Default 9.4

name:

name of element

Type str

Default Molybdenum

debye:

debye of element

Type float

Default 380.0

a:

a of element

Type float

Default 3.15

crystal:

crystal of element

Type str

Default BCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Kr]4d5_5s1

r_rms:

r_rms of element

Type float

Default 8.3607614434e-05

tc:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.27

Z:

z-value of element

Type int

Default 43

mass:

mass of element

Type float

Default -98.0

symbol:

symbol of element

Type str

Default Tc

bpt:

bpt of element

Type float

Default 4538.0

mpt:

mpt of element

Type float

Default 2473.0

density:

density of element

Type float

Default 11.5

volume:

volume of element

Type float

Default 8.5

name:

name of element

Type str

Default Technetium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 2.74

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.604

conf:

conf of element

Type str

Default [Kr]4d5_5s2

r_rms:

r_rms of element

Type float

Default 8.3607614434e-05

ru:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.25

Z:

z-value of element

Type int

Default 44

mass:

mass of element

Type float

Default 101.07

symbol:

symbol of element

Type str

Default Ru

bpt:

bpt of element

Type float

Default 4423.0

mpt:

mpt of element

Type float

Default 2523.0

density:

density of element

Type float

Default 12.2

volume:

volume of element

Type float

Default 8.3

name:

name of element

Type str

Default Ruthenium

debye:

debye of element

Type float

Default -382.0

a:

a of element

Type float

Default 2.7

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.584

conf:

conf of element

Type str

Default [Kr]4d7_5s1

r_rms:

r_rms of element

Type float

Default 8.4585397905e-05

rh:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.25

Z:

z-value of element

Type int

Default 45

mass:

mass of element

Type float

Default 102.9055

symbol:

symbol of element

Type str

Default Rh

bpt:

bpt of element

Type float

Default 3970.0

mpt:

mpt of element

Type float

Default 2236.0

density:

density of element

Type float

Default 12.4

volume:

volume of element

Type float

Default 8.3

name:

name of element

Type str

Default Rhodium

debye:

debye of element

Type float

Default -350.0

a:

a of element

Type float

Default 3.8

crystal:

crystal of element

Type str

Default FCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Kr]4d8_5s1

r_rms:

r_rms of element

Type float

Default 8.4825835954e-05

pd:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.28

Z:

z-value of element

Type int

Default 46

mass:

mass of element

Type float

Default 106.42

symbol:

symbol of element

Type str

Default Pd

bpt:

bpt of element

Type float

Default 3237.0

mpt:

mpt of element

Type float

Default 1825.0

density:

density of element

Type float

Default 12.0

volume:

volume of element

Type float

Default 8.9

name:

name of element

Type str

Default Palladium

debye:

debye of element

Type float

Default 275.0

a:

a of element

Type float

Default 3.89

crystal:

crystal of element

Type str

Default FCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Kr]4d10_5s0

r_rms:

r_rms of element

Type float

Default 8.5537941156e-05

ag:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.34

Z:

z-value of element

Type int

Default 47

mass:

mass of element

Type float

Default 107.8682

symbol:

symbol of element

Type str

Default Ag

bpt:

bpt of element

Type float

Default 2436.0

mpt:

mpt of element

Type float

Default 1234.0

density:

density of element

Type float

Default 10.5

volume:

volume of element

Type float

Default 10.3

name:

name of element

Type str

Default Silver

debye:

debye of element

Type float

Default 215.0

a:

a of element

Type float

Default 4.09

crystal:

crystal of element

Type str

Default FCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Kr]4d10_5s1

r_rms:

r_rms of element

Type float

Default 8.5772320442e-05

cd:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.48

Z:

z-value of element

Type int

Default 48

mass:

mass of element

Type float

Default 112.411

symbol:

symbol of element

Type str

Default Cd

bpt:

bpt of element

Type float

Default 1040.0

mpt:

mpt of element

Type float

Default 594.18

density:

density of element

Type float

Default 8.65

volume:

volume of element

Type float

Default 13.1

name:

name of element

Type str

Default Cadmium

debye:

debye of element

Type float

Default 120.0

a:

a of element

Type float

Default 2.98

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.886

conf:

conf of element

Type str

Default [Kr]4d10_5s2

r_rms:

r_rms of element

Type float

Default 8.7373430179e-05

in:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.93

covalent:

covalent value element

Type float

Default 1.44

Z:

z-value of element

Type int

Default 49

mass:

mass of element

Type float

Default 114.82

symbol:

symbol of element

Type str

Default In

bpt:

bpt of element

Type float

Default 2346.0

mpt:

mpt of element

Type float

Default 429.76

density:

density of element

Type float

Default 7.31

volume:

volume of element

Type float

Default 15.7

name:

name of element

Type str

Default Indium

debye:

debye of element

Type float

Default 129.0

a:

a of element

Type float

Default 4.59

crystal:

crystal of element

Type str

Default TET

cpera:

cpera of element

Type float

Default 1.076

conf:

conf of element

Type str

Default [Kr]4d10_5s2_5p1

r_rms:

r_rms of element

Type float

Default 8.7596760865e-05

sn:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 2.17

covalent:

covalent value element

Type float

Default 1.41

Z:

z-value of element

Type int

Default 50

mass:

mass of element

Type float

Default 118.71

symbol:

symbol of element

Type str

Default Sn

bpt:

bpt of element

Type float

Default 2876.0

mpt:

mpt of element

Type float

Default 505.06

density:

density of element

Type float

Default 7.3

volume:

volume of element

Type float

Default 16.3

name:

name of element

Type str

Default Tin

debye:

debye of element

Type float

Default 170.0

a:

a of element

Type float

Default 5.82

crystal:

crystal of element

Type str

Default TET

cpera:

cpera of element

Type float

Default 0.546

conf:

conf of element

Type str

Default [Kr]4d10_5s2_5p2

r_rms:

r_rms of element

Type float

Default 8.8694413774e-05

sb:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 2.06

covalent:

covalent value element

Type float

Default 1.4

Z:

z-value of element

Type int

Default 51

mass:

mass of element

Type float

Default 121.75

symbol:

symbol of element

Type str

Default Sb

bpt:

bpt of element

Type float

Default 1860.0

mpt:

mpt of element

Type float

Default 904.0

density:

density of element

Type float

Default 6.68

volume:

volume of element

Type float

Default 18.23

name:

name of element

Type str

Default Antimony

debye:

debye of element

Type float

Default 200.0

a:

a of element

Type float

Default 4.51

crystal:

crystal of element

Type str

Default RHL

cpera:

cpera of element

Type float

Default 57.1

conf:

conf of element

Type str

Default [Kr]4d10_5s2_5p3

r_rms:

r_rms of element

Type float

Default 8.8910267995e-05

te:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 2.06

covalent:

covalent value element

Type float

Default 1.36

Z:

z-value of element

Type int

Default 52

mass:

mass of element

Type float

Default 127.6

symbol:

symbol of element

Type str

Default Te

bpt:

bpt of element

Type float

Default 1261.0

mpt:

mpt of element

Type float

Default 722.65

density:

density of element

Type float

Default 6.24

volume:

volume of element

Type float

Default 20.5

name:

name of element

Type str

Default Tellurium

debye:

debye of element

Type float

Default -139.0

a:

a of element

Type float

Default 4.45

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.33

conf:

conf of element

Type str

Default [Kr]4d10_5s2_5p4

r_rms:

r_rms of element

Type float

Default 9.0801452955e-05

i:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.98

covalent:

covalent value element

Type float

Default 1.33

Z:

z-value of element

Type int

Default 53

mass:

mass of element

Type float

Default 126.90447

symbol:

symbol of element

Type str

Default I

bpt:

bpt of element

Type float

Default 458.4

mpt:

mpt of element

Type float

Default 386.7

density:

density of element

Type float

Default 4.92

volume:

volume of element

Type float

Default 25.74

name:

name of element

Type str

Default Iodine

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 7.27

crystal:

crystal of element

Type str

Default ORC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Kr]4d10_5s2_5p5

r_rms:

r_rms of element

Type float

Default 9.018104029e-05

xe:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 2.16

covalent:

covalent value element

Type float

Default 1.31

Z:

z-value of element

Type int

Default 54

mass:

mass of element

Type float

Default 131.29

symbol:

symbol of element

Type str

Default Xe

bpt:

bpt of element

Type float

Default 165.03

mpt:

mpt of element

Type float

Default 161.36

density:

density of element

Type float

Default 5.89

volume:

volume of element

Type float

Default 37.3

name:

name of element

Type str

Default Xenon

debye:

debye of element

Type float

Default -55.0

a:

a of element

Type float

Default 6.2

crystal:

crystal of element

Type str

Default FCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Kr]4d10_5s2_5p6

r_rms:

r_rms of element

Type float

Default 9.1209776425e-05

cs:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 3.43

covalent:

covalent value element

Type float

Default 2.35

Z:

z-value of element

Type int

Default 55

mass:

mass of element

Type float

Default 132.90543

symbol:

symbol of element

Type str

Default Cs

bpt:

bpt of element

Type float

Default 944.0

mpt:

mpt of element

Type float

Default 301.55

density:

density of element

Type float

Default 1.87

volume:

volume of element

Type float

Default 71.07

name:

name of element

Type str

Default Cesium

debye:

debye of element

Type float

Default -40.0

a:

a of element

Type float

Default 6.05

crystal:

crystal of element

Type str

Default BCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Xe]6s1

r_rms:

r_rms of element

Type float

Default 9.1412392742e-05

ba:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 2.68

covalent:

covalent value element

Type float

Default 1.98

Z:

z-value of element

Type int

Default 56

mass:

mass of element

Type float

Default 137.327

symbol:

symbol of element

Type str

Default Ba

bpt:

bpt of element

Type float

Default 2171.0

mpt:

mpt of element

Type float

Default 1002.0

density:

density of element

Type float

Default 3.5

volume:

volume of element

Type float

Default 39.24

name:

name of element

Type str

Default Barium

debye:

debye of element

Type float

Default -110.0

a:

a of element

Type float

Default 5.02

crystal:

crystal of element

Type str

Default BCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Xe]6s2

r_rms:

r_rms of element

Type float

Default 9.2410525664e-05

la:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.69

Z:

z-value of element

Type int

Default 57

mass:

mass of element

Type float

Default 138.9055

symbol:

symbol of element

Type str

Default La

bpt:

bpt of element

Type float

Default 3730.0

mpt:

mpt of element

Type float

Default 1193.0

density:

density of element

Type float

Default 6.7

volume:

volume of element

Type float

Default 20.73

name:

name of element

Type str

Default Lanthanum

debye:

debye of element

Type float

Default 132.0

a:

a of element

Type float

Default 3.75

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.619

conf:

conf of element

Type str

Default [Xe]5d1_6s2

r_rms:

r_rms of element

Type float

Default 9.2607247118e-05

hf:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.44

Z:

z-value of element

Type int

Default 72

mass:

mass of element

Type float

Default 178.49

symbol:

symbol of element

Type str

Default Hf

bpt:

bpt of element

Type float

Default 4876.0

mpt:

mpt of element

Type float

Default 2500.0

density:

density of element

Type float

Default 13.1

volume:

volume of element

Type float

Default 13.6

name:

name of element

Type str

Default Hafnium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 3.2

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.582

conf:

conf of element

Type str

Default [Xe]4f14_5d2_6s2

r_rms:

r_rms of element

Type float

Default 9.9970978172e-05

ta:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.34

Z:

z-value of element

Type int

Default 73

mass:

mass of element

Type float

Default 180.9479

symbol:

symbol of element

Type str

Default Ta

bpt:

bpt of element

Type float

Default 5731.0

mpt:

mpt of element

Type float

Default 3287.0

density:

density of element

Type float

Default 16.6

volume:

volume of element

Type float

Default 10.9

name:

name of element

Type str

Default Tantalum

debye:

debye of element

Type float

Default 225.0

a:

a of element

Type float

Default 3.31

crystal:

crystal of element

Type str

Default BCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Xe]4f14_5d3_6s2

r_rms:

r_rms of element

Type float

Default 0.00010013585755

w:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.3

Z:

z-value of element

Type int

Default 74

mass:

mass of element

Type float

Default 183.85

symbol:

symbol of element

Type str

Default W

bpt:

bpt of element

Type float

Default 5828.0

mpt:

mpt of element

Type float

Default 3680.0

density:

density of element

Type float

Default 19.3

volume:

volume of element

Type float

Default 9.53

name:

name of element

Type str

Default Tungsten

debye:

debye of element

Type float

Default 310.0

a:

a of element

Type float

Default 3.16

crystal:

crystal of element

Type str

Default BCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Xe]4f14_5d4_6s2

r_rms:

r_rms of element

Type float

Default 0.0001006268807

re:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.28

Z:

z-value of element

Type int

Default 75

mass:

mass of element

Type float

Default 186.207

symbol:

symbol of element

Type str

Default Re

bpt:

bpt of element

Type float

Default 5869.0

mpt:

mpt of element

Type float

Default 3453.0

density:

density of element

Type float

Default 21.0

volume:

volume of element

Type float

Default 8.85

name:

name of element

Type str

Default Rhenium

debye:

debye of element

Type float

Default 416.0

a:

a of element

Type float

Default 2.76

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.615

conf:

conf of element

Type str

Default [Xe]4f14_5d5_6s2

r_rms:

r_rms of element

Type float

Default 0.00010111259523

os:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.26

Z:

z-value of element

Type int

Default 76

mass:

mass of element

Type float

Default 190.2

symbol:

symbol of element

Type str

Default Os

bpt:

bpt of element

Type float

Default 5285.0

mpt:

mpt of element

Type float

Default 3300.0

density:

density of element

Type float

Default 22.4

volume:

volume of element

Type float

Default 8.49

name:

name of element

Type str

Default Osmium

debye:

debye of element

Type float

Default -400.0

a:

a of element

Type float

Default 2.74

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.579

conf:

conf of element

Type str

Default [Xe]4f14_5d6_6s2

r_rms:

r_rms of element

Type float

Default 0.00010191070333

ir:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.27

Z:

z-value of element

Type int

Default 77

mass:

mass of element

Type float

Default 192.22

symbol:

symbol of element

Type str

Default Ir

bpt:

bpt of element

Type float

Default 4701.0

mpt:

mpt of element

Type float

Default 2716.0

density:

density of element

Type float

Default 22.5

volume:

volume of element

Type float

Default 8.54

name:

name of element

Type str

Default Iridium

debye:

debye of element

Type float

Default 430.0

a:

a of element

Type float

Default 3.84

crystal:

crystal of element

Type str

Default FCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Xe]4f14_5d7_6s2

r_rms:

r_rms of element

Type float

Default 0.00010206865731

pt:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.3

Z:

z-value of element

Type int

Default 78

mass:

mass of element

Type float

Default 195.08

symbol:

symbol of element

Type str

Default Pt

bpt:

bpt of element

Type float

Default 4100.0

mpt:

mpt of element

Type float

Default 2045.0

density:

density of element

Type float

Default 21.4

volume:

volume of element

Type float

Default 9.1

name:

name of element

Type str

Default Platinum

debye:

debye of element

Type float

Default 230.0

a:

a of element

Type float

Default 3.92

crystal:

crystal of element

Type str

Default FCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Xe]4f14_5d10_6s0

r_rms:

r_rms of element

Type float

Default 0.00010238293593

au:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.34

Z:

z-value of element

Type int

Default 79

mass:

mass of element

Type float

Default 196.96654

symbol:

symbol of element

Type str

Default Au

bpt:

bpt of element

Type float

Default 3130.0

mpt:

mpt of element

Type float

Default 1337.58

density:

density of element

Type float

Default 19.3

volume:

volume of element

Type float

Default 10.2

name:

name of element

Type str

Default Gold

debye:

debye of element

Type float

Default 170.0

a:

a of element

Type float

Default 4.08

crystal:

crystal of element

Type str

Default FCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Xe]4f14_5d10_6s1

r_rms:

r_rms of element

Type float

Default 0.00010269507292

hg:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.49

Z:

z-value of element

Type int

Default 80

mass:

mass of element

Type float

Default 200.59

symbol:

symbol of element

Type str

Default Hg

bpt:

bpt of element

Type float

Default 630.0

mpt:

mpt of element

Type float

Default 234.28

density:

density of element

Type float

Default 13.53

volume:

volume of element

Type float

Default 14.82

name:

name of element

Type str

Default Mercury

debye:

debye of element

Type float

Default 100.0

a:

a of element

Type float

Default 2.99

crystal:

crystal of element

Type str

Default RHL

cpera:

cpera of element

Type float

Default 70.75

conf:

conf of element

Type str

Default [Xe]4f14_5d10_6s2

r_rms:

r_rms of element

Type float

Default 0.00010346628039

tl:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.96

covalent:

covalent value element

Type float

Default 1.48

Z:

z-value of element

Type int

Default 81

mass:

mass of element

Type float

Default 204.3833

symbol:

symbol of element

Type str

Default Tl

bpt:

bpt of element

Type float

Default 1746.0

mpt:

mpt of element

Type float

Default 577.0

density:

density of element

Type float

Default 11.85

volume:

volume of element

Type float

Default 17.2

name:

name of element

Type str

Default Thallium

debye:

debye of element

Type float

Default 96.0

a:

a of element

Type float

Default 3.46

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.599

conf:

conf of element

Type str

Default [Xe]4f14_5d10_6s2_6p1

r_rms:

r_rms of element

Type float

Default 0.00010392291259

pb:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 2.02

covalent:

covalent value element

Type float

Default 1.47

Z:

z-value of element

Type int

Default 82

mass:

mass of element

Type float

Default 207.2

symbol:

symbol of element

Type str

Default Pb

bpt:

bpt of element

Type float

Default 2023.0

mpt:

mpt of element

Type float

Default 600.6

density:

density of element

Type float

Default 11.4

volume:

volume of element

Type float

Default 18.17

name:

name of element

Type str

Default Lead

debye:

debye of element

Type float

Default 88.0

a:

a of element

Type float

Default 4.95

crystal:

crystal of element

Type str

Default FCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Xe]4f14_5d10_6s2_6p2

r_rms:

r_rms of element

Type float

Default 0.0001043751113

bi:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 2.07

covalent:

covalent value element

Type float

Default 1.46

Z:

z-value of element

Type int

Default 83

mass:

mass of element

Type float

Default 208.98037

symbol:

symbol of element

Type str

Default Bi

bpt:

bpt of element

Type float

Default 1837.0

mpt:

mpt of element

Type float

Default 544.52

density:

density of element

Type float

Default 9.8

volume:

volume of element

Type float

Default 21.3

name:

name of element

Type str

Default Bismuth

debye:

debye of element

Type float

Default 120.0

a:

a of element

Type float

Default 4.75

crystal:

crystal of element

Type str

Default RHL

cpera:

cpera of element

Type float

Default 57.23

conf:

conf of element

Type str

Default [Xe]4f14_5d10_6s2_6p3

r_rms:

r_rms of element

Type float

Default 0.00010452487744

po:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 1.97

covalent:

covalent value element

Type float

Default 1.46

Z:

z-value of element

Type int

Default 84

mass:

mass of element

Type float

Default -209.0

symbol:

symbol of element

Type str

Default Po

bpt:

bpt of element

Type float

Default 1235.0

mpt:

mpt of element

Type float

Default 527.0

density:

density of element

Type float

Default 9.4

volume:

volume of element

Type float

Default 22.23

name:

name of element

Type str

Default Polonium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 3.35

crystal:

crystal of element

Type str

Default SC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Xe]4f14_5d10_6s2_6p4

r_rms:

r_rms of element

Type float

Default 0.00010452487744

at:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 2.02

covalent:

covalent value element

Type float

Default 1.45

Z:

z-value of element

Type int

Default 85

mass:

mass of element

Type float

Default 210.0

symbol:

symbol of element

Type str

Default At

bpt:

bpt of element

Type float

Default 610.0

mpt:

mpt of element

Type float

Default 575.0

density:

density of element

Type float

Default 0.0

volume:

volume of element

Type float

Default 0.0

name:

name of element

Type str

Default Astatine

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default ````

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Xe]4f14_5d10_6s2_6p5

r_rms:

r_rms of element

Type float

Default 0.0001046741666

rn:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 2.2

covalent:

covalent value element

Type float

Default 1.43

Z:

z-value of element

Type int

Default 86

mass:

mass of element

Type float

Default -222.0

symbol:

symbol of element

Type str

Default Rn

bpt:

bpt of element

Type float

Default 211.0

mpt:

mpt of element

Type float

Default 202.0

density:

density of element

Type float

Default 9.91

volume:

volume of element

Type float

Default 50.5

name:

name of element

Type str

Default Radon

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default FCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Xe]4f14_5d10_6s2_6p6

r_rms:

r_rms of element

Type float

Default 0.00010642976299

fr:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 3.48

covalent:

covalent value element

Type float

Default 2.5

Z:

z-value of element

Type int

Default 87

mass:

mass of element

Type float

Default -223.0

symbol:

symbol of element

Type str

Default Fr

bpt:

bpt of element

Type float

Default 950.0

mpt:

mpt of element

Type float

Default 300.0

density:

density of element

Type float

Default 0.0

volume:

volume of element

Type float

Default 0.0

name:

name of element

Type str

Default Francium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default BCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Rn]7s1

r_rms:

r_rms of element

Type float

Default 0.00010657317899

ra:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default 2.83

covalent:

covalent value element

Type float

Default 2.4

Z:

z-value of element

Type int

Default 88

mass:

mass of element

Type float

Default 226.025

symbol:

symbol of element

Type str

Default Ra

bpt:

bpt of element

Type float

Default 1809.0

mpt:

mpt of element

Type float

Default 973.0

density:

density of element

Type float

Default 5.0

volume:

volume of element

Type float

Default 45.2

name:

name of element

Type str

Default Radium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default ````

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Rn]7s2

r_rms:

r_rms of element

Type float

Default 0.000107000871

ac:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 2.2

Z:

z-value of element

Type int

Default 89

mass:

mass of element

Type float

Default 227.028

symbol:

symbol of element

Type str

Default Ac

bpt:

bpt of element

Type float

Default 3473.0

mpt:

mpt of element

Type float

Default 1323.0

density:

density of element

Type float

Default 10.07

volume:

volume of element

Type float

Default 22.54

name:

name of element

Type str

Default Actinium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 5.31

crystal:

crystal of element

Type str

Default FCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Rn]6d1_7s2

r_rms:

r_rms of element

Type float

Default 0.00010714259349

rf:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 0.0

Z:

z-value of element

Type int

Default 104

mass:

mass of element

Type float

Default -257.0

symbol:

symbol of element

Type str

Default Rf

bpt:

bpt of element

Type float

Default 0.0

mpt:

mpt of element

Type float

Default 0.0

density:

density of element

Type float

Default 0.0

volume:

volume of element

Type float

Default 0.0

name:

name of element

Type str

Default Rutherfordium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default ````

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default 4-5s

r_rms:

r_rms of element

Type float

Default 0.0001117320442

db:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 0.0

Z:

z-value of element

Type int

Default 105

mass:

mass of element

Type float

Default -262.0

symbol:

symbol of element

Type str

Default Db

bpt:

bpt of element

Type float

Default 0.0

mpt:

mpt of element

Type float

Default 0.0

density:

density of element

Type float

Default 0.0

volume:

volume of element

Type float

Default 0.0

name:

name of element

Type str

Default Dubnium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default ````

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default 40s

r_rms:

r_rms of element

Type float

Default 0.00011186082063

sg:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 0.0

Z:

z-value of element

Type int

Default 106

mass:

mass of element

Type float

Default -263.0

symbol:

symbol of element

Type str

Default Sg

bpt:

bpt of element

Type float

Default 0.0

mpt:

mpt of element

Type float

Default 0.0

density:

density of element

Type float

Default 0.0

volume:

volume of element

Type float

Default 0.0

name:

name of element

Type str

Default Seaborgium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default ````

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default 0.9s

r_rms:

r_rms of element

Type float

Default 0.00011198926979

bh:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 0.0

Z:

z-value of element

Type int

Default 107

mass:

mass of element

Type float

Default -262.0

symbol:

symbol of element

Type str

Default Bh

bpt:

bpt of element

Type float

Default 0.0

mpt:

mpt of element

Type float

Default 0.0

density:

density of element

Type float

Default 0.0

volume:

volume of element

Type float

Default 0.0

name:

name of element

Type str

Default Bohrium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default ````

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default 2ms

r_rms:

r_rms of element

Type float

Default 0.00011186082063

hs:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 0.0

Z:

z-value of element

Type int

Default 108

mass:

mass of element

Type float

Default -264.0

symbol:

symbol of element

Type str

Default Hs

bpt:

bpt of element

Type float

Default 0.0

mpt:

mpt of element

Type float

Default 0.0

density:

density of element

Type float

Default 0.0

volume:

volume of element

Type float

Default 0.0

name:

name of element

Type str

Default Hassium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default ````

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default ````

r_rms:

r_rms of element

Type float

Default 0.0001122451946

mt:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 0.0

Z:

z-value of element

Type int

Default 109

mass:

mass of element

Type float

Default -266.0

symbol:

symbol of element

Type str

Default Mt

bpt:

bpt of element

Type float

Default 0.0

mpt:

mpt of element

Type float

Default 0.0

density:

density of element

Type float

Default 0.0

volume:

volume of element

Type float

Default 0.0

name:

name of element

Type str

Default Meitnerium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default ````

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default 5ms

r_rms:

r_rms of element

Type float

Default 0.00011237267433

110:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 0.0

Z:

z-value of element

Type int

Default 110

mass:

mass of element

Type float

Default -269.0

symbol:

symbol of element

Type str

Default 110

bpt:

bpt of element

Type float

Default 0.0

mpt:

mpt of element

Type float

Default 0.0

density:

density of element

Type float

Default 0.0

volume:

volume of element

Type float

Default 0.0

name:

name of element

Type str

Default (recent_disc.)

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default ````

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default ````

r_rms:

r_rms of element

Type float

Default -1.0

111:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 0.0

Z:

z-value of element

Type int

Default 111

mass:

mass of element

Type float

Default -272.0

symbol:

symbol of element

Type str

Default 111

bpt:

bpt of element

Type float

Default 0.0

mpt:

mpt of element

Type float

Default 0.0

density:

density of element

Type float

Default 0.0

volume:

volume of element

Type float

Default 0.0

name:

name of element

Type str

Default (recent_disc.)

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default ````

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default 4/1000s

r_rms:

r_rms of element

Type float

Default -1.0

112:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 0.0

Z:

z-value of element

Type int

Default 112

mass:

mass of element

Type float

Default -277.0

symbol:

symbol of element

Type str

Default 112

bpt:

bpt of element

Type float

Default 0.0

mpt:

mpt of element

Type float

Default 0.0

density:

density of element

Type float

Default 0.0

volume:

volume of element

Type float

Default 0.0

name:

name of element

Type str

Default (recent_disc.)

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default ````

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default 280µs

r_rms:

r_rms of element

Type float

Default -1.0

ce:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.65

Z:

z-value of element

Type int

Default 58

mass:

mass of element

Type float

Default 140.115

symbol:

symbol of element

Type str

Default Ce

bpt:

bpt of element

Type float

Default 3699.0

mpt:

mpt of element

Type float

Default 1071.0

density:

density of element

Type float

Default 6.78

volume:

volume of element

Type float

Default 20.67

name:

name of element

Type str

Default Cerium

debye:

debye of element

Type float

Default -139.0

a:

a of element

Type float

Default 5.16

crystal:

crystal of element

Type str

Default FCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Xe]4f2_5d0_6s2

r_rms:

r_rms of element

Type float

Default 9.2803027311e-05

pr:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.65

Z:

z-value of element

Type int

Default 59

mass:

mass of element

Type float

Default 140.90765

symbol:

symbol of element

Type str

Default Pr

bpt:

bpt of element

Type float

Default 3785.0

mpt:

mpt of element

Type float

Default 1204.0

density:

density of element

Type float

Default 6.77

volume:

volume of element

Type float

Default 20.8

name:

name of element

Type str

Default Praseodymium

debye:

debye of element

Type float

Default -152.0

a:

a of element

Type float

Default 3.67

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.614

conf:

conf of element

Type str

Default [Xe]4f3_5d0_6s2

r_rms:

r_rms of element

Type float

Default 9.2997877424e-05

nd:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.64

Z:

z-value of element

Type int

Default 60

mass:

mass of element

Type float

Default 144.24

symbol:

symbol of element

Type str

Default Nd

bpt:

bpt of element

Type float

Default 3341.0

mpt:

mpt of element

Type float

Default 1289.0

density:

density of element

Type float

Default 7.0

volume:

volume of element

Type float

Default 20.6

name:

name of element

Type str

Default Neodymium

debye:

debye of element

Type float

Default -157.0

a:

a of element

Type float

Default 3.66

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.614

conf:

conf of element

Type str

Default [Xe]4f4_5d0_6s2

r_rms:

r_rms of element

Type float

Default 9.3576955934e-05

pm:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.63

Z:

z-value of element

Type int

Default 61

mass:

mass of element

Type float

Default -145.0

symbol:

symbol of element

Type str

Default Pm

bpt:

bpt of element

Type float

Default 3785.0

mpt:

mpt of element

Type float

Default 1204.0

density:

density of element

Type float

Default 6.475

volume:

volume of element

Type float

Default 22.39

name:

name of element

Type str

Default Promethium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default ````

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Xe]4f5_5d0_6s2

r_rms:

r_rms of element

Type float

Default 9.3768193375e-05

sm:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.62

Z:

z-value of element

Type int

Default 62

mass:

mass of element

Type float

Default 150.36

symbol:

symbol of element

Type str

Default Sm

bpt:

bpt of element

Type float

Default 2064.0

mpt:

mpt of element

Type float

Default 1345.0

density:

density of element

Type float

Default 7.54

volume:

volume of element

Type float

Default 19.95

name:

name of element

Type str

Default Samarium

debye:

debye of element

Type float

Default 166.0

a:

a of element

Type float

Default 9.0

crystal:

crystal of element

Type str

Default RHL

cpera:

cpera of element

Type float

Default 23.22

conf:

conf of element

Type str

Default [Xe]4f6_5d0_6s2

r_rms:

r_rms of element

Type float

Default 9.5082839751e-05

eu:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.85

Z:

z-value of element

Type int

Default 63

mass:

mass of element

Type float

Default 151.965

symbol:

symbol of element

Type str

Default Eu

bpt:

bpt of element

Type float

Default 1870.0

mpt:

mpt of element

Type float

Default 1090.0

density:

density of element

Type float

Default 5.26

volume:

volume of element

Type float

Default 28.9

name:

name of element

Type str

Default Europium

debye:

debye of element

Type float

Default -107.0

a:

a of element

Type float

Default 4.61

crystal:

crystal of element

Type str

Default BCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Xe]4f7_5d0_6s2

r_rms:

r_rms of element

Type float

Default 9.5267329183e-05

gd:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.61

Z:

z-value of element

Type int

Default 64

mass:

mass of element

Type float

Default 157.25

symbol:

symbol of element

Type str

Default Gd

bpt:

bpt of element

Type float

Default 3539.0

mpt:

mpt of element

Type float

Default 1585.0

density:

density of element

Type float

Default 7.89

volume:

volume of element

Type float

Default 19.9

name:

name of element

Type str

Default Gadolinium

debye:

debye of element

Type float

Default -176.0

a:

a of element

Type float

Default 3.64

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.588

conf:

conf of element

Type str

Default [Xe]4f7_5d1_6s2

r_rms:

r_rms of element

Type float

Default 9.6177915369e-05

tb:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.59

Z:

z-value of element

Type int

Default 65

mass:

mass of element

Type float

Default 158.92534

symbol:

symbol of element

Type str

Default Tb

bpt:

bpt of element

Type float

Default 3496.0

mpt:

mpt of element

Type float

Default 1630.0

density:

density of element

Type float

Default 8.27

volume:

volume of element

Type float

Default 19.2

name:

name of element

Type str

Default Terbium

debye:

debye of element

Type float

Default -188.0

a:

a of element

Type float

Default 3.6

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.581

conf:

conf of element

Type str

Default [Xe]4f9_5d0_6s2

r_rms:

r_rms of element

Type float

Default 9.6357719009e-05

dy:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.59

Z:

z-value of element

Type int

Default 66

mass:

mass of element

Type float

Default 162.5

symbol:

symbol of element

Type str

Default Dy

bpt:

bpt of element

Type float

Default 2835.0

mpt:

mpt of element

Type float

Default 1682.0

density:

density of element

Type float

Default 8.54

volume:

volume of element

Type float

Default 19.0

name:

name of element

Type str

Default Dysprosium

debye:

debye of element

Type float

Default -186.0

a:

a of element

Type float

Default 3.59

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.573

conf:

conf of element

Type str

Default [Xe]4f10_5d0_6s2

r_rms:

r_rms of element

Type float

Default 9.6892647152e-05

ho:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.58

Z:

z-value of element

Type int

Default 67

mass:

mass of element

Type float

Default 164.93032

symbol:

symbol of element

Type str

Default Ho

bpt:

bpt of element

Type float

Default 2968.0

mpt:

mpt of element

Type float

Default 1743.0

density:

density of element

Type float

Default 8.8

volume:

volume of element

Type float

Default 18.7

name:

name of element

Type str

Default Holmium

debye:

debye of element

Type float

Default -191.0

a:

a of element

Type float

Default 3.58

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.57

conf:

conf of element

Type str

Default [Xe]4f11_5d0_6s2

r_rms:

r_rms of element

Type float

Default 9.6892647152e-05

er:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.57

Z:

z-value of element

Type int

Default 68

mass:

mass of element

Type float

Default 167.26

symbol:

symbol of element

Type str

Default Er

bpt:

bpt of element

Type float

Default 3136.0

mpt:

mpt of element

Type float

Default 1795.0

density:

density of element

Type float

Default 9.05

volume:

volume of element

Type float

Default 18.4

name:

name of element

Type str

Default Erbium

debye:

debye of element

Type float

Default -195.0

a:

a of element

Type float

Default 3.56

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.57

conf:

conf of element

Type str

Default [Xe]4f12_5d0_6s2

r_rms:

r_rms of element

Type float

Default 9.7943009317e-05

tm:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.56

Z:

z-value of element

Type int

Default 69

mass:

mass of element

Type float

Default 168.93421

symbol:

symbol of element

Type str

Default Tm

bpt:

bpt of element

Type float

Default 2220.0

mpt:

mpt of element

Type float

Default 1818.0

density:

density of element

Type float

Default 9.33

volume:

volume of element

Type float

Default 18.1

name:

name of element

Type str

Default Thulium

debye:

debye of element

Type float

Default -200.0

a:

a of element

Type float

Default 3.54

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.57

conf:

conf of element

Type str

Default [Xe]4f13_5d0_6s2

r_rms:

r_rms of element

Type float

Default 9.811562674e-05

yb:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.74

Z:

z-value of element

Type int

Default 70

mass:

mass of element

Type float

Default 173.04

symbol:

symbol of element

Type str

Default Yb

bpt:

bpt of element

Type float

Default 1467.0

mpt:

mpt of element

Type float

Default 1097.0

density:

density of element

Type float

Default 6.98

volume:

volume of element

Type float

Default 24.79

name:

name of element

Type str

Default Ytterbium

debye:

debye of element

Type float

Default -118.0

a:

a of element

Type float

Default 5.49

crystal:

crystal of element

Type str

Default FCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Xe]4f14_5d0_6s2

r_rms:

r_rms of element

Type float

Default 9.8968651305e-05

lu:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.56

Z:

z-value of element

Type int

Default 71

mass:

mass of element

Type float

Default 174.967

symbol:

symbol of element

Type str

Default Lu

bpt:

bpt of element

Type float

Default 3668.0

mpt:

mpt of element

Type float

Default 1936.0

density:

density of element

Type float

Default 9.84

volume:

volume of element

Type float

Default 17.78

name:

name of element

Type str

Default Lutetium

debye:

debye of element

Type float

Default -207.0

a:

a of element

Type float

Default 3.51

crystal:

crystal of element

Type str

Default HEX

cpera:

cpera of element

Type float

Default 1.585

conf:

conf of element

Type str

Default [Xe]4f14_5d1_6s2

r_rms:

r_rms of element

Type float

Default 9.9137288835e-05

th:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.65

Z:

z-value of element

Type int

Default 90

mass:

mass of element

Type float

Default 232.0381

symbol:

symbol of element

Type str

Default Th

bpt:

bpt of element

Type float

Default 5061.0

mpt:

mpt of element

Type float

Default 2028.0

density:

density of element

Type float

Default 11.7

volume:

volume of element

Type float

Default 19.9

name:

name of element

Type str

Default Thorium

debye:

debye of element

Type float

Default 100.0

a:

a of element

Type float

Default 5.08

crystal:

crystal of element

Type str

Default FCC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Rn]6d2_7s2

r_rms:

r_rms of element

Type float

Default 0.00010784503195

pa:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 0.0

Z:

z-value of element

Type int

Default 91

mass:

mass of element

Type float

Default 231.03588

symbol:

symbol of element

Type str

Default Pa

bpt:

bpt of element

Type float

Default 0.0

mpt:

mpt of element

Type float

Default 0.0

density:

density of element

Type float

Default 15.4

volume:

volume of element

Type float

Default 15.0

name:

name of element

Type str

Default Protactinium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 3.92

crystal:

crystal of element

Type str

Default TET

cpera:

cpera of element

Type float

Default 0.825

conf:

conf of element

Type str

Default [Rn]5f2_6d1_7s2

r_rms:

r_rms of element

Type float

Default 0.00010770535752

u:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 1.42

Z:

z-value of element

Type int

Default 92

mass:

mass of element

Type float

Default 238.0289

symbol:

symbol of element

Type str

Default U

bpt:

bpt of element

Type float

Default 4407.0

mpt:

mpt of element

Type float

Default 1405.0

density:

density of element

Type float

Default 18.9

volume:

volume of element

Type float

Default 12.59

name:

name of element

Type str

Default Uranium

debye:

debye of element

Type float

Default -210.0

a:

a of element

Type float

Default 2.85

crystal:

crystal of element

Type str

Default ORC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Rn]5f3_6d1_7s2

r_rms:

r_rms of element

Type float

Default 0.00010867476102

np:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 0.0

Z:

z-value of element

Type int

Default 93

mass:

mass of element

Type float

Default 237.048

symbol:

symbol of element

Type str

Default Np

bpt:

bpt of element

Type float

Default 0.0

mpt:

mpt of element

Type float

Default 910.0

density:

density of element

Type float

Default 20.4

volume:

volume of element

Type float

Default 11.62

name:

name of element

Type str

Default Neptunium

debye:

debye of element

Type float

Default -188.0

a:

a of element

Type float

Default 4.72

crystal:

crystal of element

Type str

Default ORC

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Rn]5f4_6d1_7s2

r_rms:

r_rms of element

Type float

Default 0.00010853744903

pu:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 0.0

Z:

z-value of element

Type int

Default 94

mass:

mass of element

Type float

Default -244.0

symbol:

symbol of element

Type str

Default Pu

bpt:

bpt of element

Type float

Default 3503.0

mpt:

mpt of element

Type float

Default 913.0

density:

density of element

Type float

Default 19.8

volume:

volume of element

Type float

Default 12.32

name:

name of element

Type str

Default Plutonium

debye:

debye of element

Type float

Default -150.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default MCL

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Rn]5f6_6d0_7s2

r_rms:

r_rms of element

Type float

Default 0.00010949065967

am:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 0.0

Z:

z-value of element

Type int

Default 95

mass:

mass of element

Type float

Default -243.0

symbol:

symbol of element

Type str

Default Am

bpt:

bpt of element

Type float

Default 2880.0

mpt:

mpt of element

Type float

Default 1268.0

density:

density of element

Type float

Default 13.6

volume:

volume of element

Type float

Default 17.86

name:

name of element

Type str

Default Americium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default ````

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Rn]5f7_6d0_7s2

r_rms:

r_rms of element

Type float

Default 0.00010935561268

cm:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 0.0

Z:

z-value of element

Type int

Default 96

mass:

mass of element

Type float

Default -247.0

symbol:

symbol of element

Type str

Default Cm

bpt:

bpt of element

Type float

Default 0.0

mpt:

mpt of element

Type float

Default 1340.0

density:

density of element

Type float

Default 13.511

volume:

volume of element

Type float

Default 18.28

name:

name of element

Type str

Default Curium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default ````

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Rn]5f7_6d1_7s2

r_rms:

r_rms of element

Type float

Default 0.00010989359973

bk:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 0.0

Z:

z-value of element

Type int

Default 97

mass:

mass of element

Type float

Default -247.0

symbol:

symbol of element

Type str

Default Bk

bpt:

bpt of element

Type float

Default 0.0

mpt:

mpt of element

Type float

Default 0.0

density:

density of element

Type float

Default 0.0

volume:

volume of element

Type float

Default 0.0

name:

name of element

Type str

Default Berkelium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default ````

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Rn]5f8_6d1_7s2

r_rms:

r_rms of element

Type float

Default 0.00010989359973

cf:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 0.0

Z:

z-value of element

Type int

Default 98

mass:

mass of element

Type float

Default -251.0

symbol:

symbol of element

Type str

Default Cf

bpt:

bpt of element

Type float

Default 0.0

mpt:

mpt of element

Type float

Default 900.0

density:

density of element

Type float

Default 0.0

volume:

volume of element

Type float

Default 0.0

name:

name of element

Type str

Default Californium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default ````

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Rn]5f10_6d0_7s2

r_rms:

r_rms of element

Type float

Default 0.00011042580946

es:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 0.0

Z:

z-value of element

Type int

Default 99

mass:

mass of element

Type float

Default -252.0

symbol:

symbol of element

Type str

Default Es

bpt:

bpt of element

Type float

Default 0.0

mpt:

mpt of element

Type float

Default 0.0

density:

density of element

Type float

Default 0.0

volume:

volume of element

Type float

Default 0.0

name:

name of element

Type str

Default Einsteinium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default ````

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Rn]5f11_6d0_7s2

r_rms:

r_rms of element

Type float

Default 0.00011055797721

fm:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 0.0

Z:

z-value of element

Type int

Default 100

mass:

mass of element

Type float

Default -257.0

symbol:

symbol of element

Type str

Default Fm

bpt:

bpt of element

Type float

Default 0.0

mpt:

mpt of element

Type float

Default 0.0

density:

density of element

Type float

Default 0.0

volume:

volume of element

Type float

Default 0.0

name:

name of element

Type str

Default Fermium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default ````

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Rn]5f12_6d0_7s2

r_rms:

r_rms of element

Type float

Default 0.00011121362374

md:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 0.0

Z:

z-value of element

Type int

Default 101

mass:

mass of element

Type float

Default -258.0

symbol:

symbol of element

Type str

Default Md

bpt:

bpt of element

Type float

Default 0.0

mpt:

mpt of element

Type float

Default 0.0

density:

density of element

Type float

Default 0.0

volume:

volume of element

Type float

Default 0.0

name:

name of element

Type str

Default Mendelevium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default ````

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Rn]5f13_6d0_7s2

r_rms:

r_rms of element

Type float

Default 0.00011134373034

“no”:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 0.0

Z:

z-value of element

Type int

Default 102

mass:

mass of element

Type float

Default -259.0

symbol:

symbol of element

Type str

Default "No"

bpt:

bpt of element

Type float

Default 0.0

mpt:

mpt of element

Type float

Default 0.0

density:

density of element

Type float

Default 0.0

volume:

volume of element

Type float

Default 0.0

name:

name of element

Type str

Default Nobelium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default ````

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Rn]5f14_6d0_7s2

r_rms:

r_rms of element

Type float

Default 0.00011147350119

lr:

data of element

Keywords

vdw-radius:

radius of element

Type float

Default -1.0

covalent:

covalent value element

Type float

Default 0.0

Z:

z-value of element

Type int

Default 103

mass:

mass of element

Type float

Default -260.0

symbol:

symbol of element

Type str

Default Lr

bpt:

bpt of element

Type float

Default 0.0

mpt:

mpt of element

Type float

Default 0.0

density:

density of element

Type float

Default 0.0

volume:

volume of element

Type float

Default 0.0

name:

name of element

Type str

Default Lawrencium

debye:

debye of element

Type float

Default 0.0

a:

a of element

Type float

Default 0.0

crystal:

crystal of element

Type str

Default ````

cpera:

cpera of element

Type float

Default 0.0

conf:

conf of element

Type str

Default [Rn]5f14_6d1_7s2

r_rms:

r_rms of element

Type float

Default 0.00011186082063