Definition of a scoring parameter to identify low-dimensional materials components

Peter Mahler Larsen, Mohnish Pandey, Mikkel Strange, and Karsten W. Jacobsen

Definition of a scoring parameter to identify low-dimensional materials components

Phys. Rev. Materials 3 034003, 2019

The data can be downloaded or browsed online:

Brief description

The analyses of two databases are available here: the Inorganic Crystal Structure Database (ICSD) and the Crystallography Open Database (COD). The COD database contains the full structures, dimensionality scores, and publication information, for every structure with at most 200 atoms. For copyright reasons, the atomic positions of the ICSD entries cannot be shown here; only the formulae, ICSD code, and dimensionality scores are shown.

Key-value pairs

key

description

unit

a_0

Start of 0D k-interval

a_01

Start of 0D+1D k-interval

a_012

Start of 0D+1D+2D k-interval

a_0123

Start of 0D+1D+2D+3D k-interval

a_013

Start of 0D+1D+3D k-interval

a_02

Start of 0D+2D k-interval

a_023

Start of 0D+2D+3D k-interval

a_03

Start of 0D+3D k-interval

a_1

Start of 1D k-interval

a_12

Start of 1D+2D k-interval

a_123

Start of 1D+2D+3D k-interval

a_13

Start of 1D+3D k-interval

a_2

Start of 2D k-interval

a_23

Start of 2D+3D k-interval

a_3

Start of 3D k-interval

b_0

End of 0D k-interval

b_01

End of 0D+1D k-interval

b_012

End of 0D+1D+2D k-interval

b_0123

End of 0D+1D+2D+3D k-interval

b_013

End of 0D+1D+3D k-interval

b_02

End of 0D+2D k-interval

b_023

End of 0D+2D+3D k-interval

b_03

End of 0D+3D k-interval

b_1

End of 1D k-interval

b_12

End of 1D+2D k-interval

b_123

End of 1D+2D+3D k-interval

b_13

End of 1D+3D k-interval

b_2

End of 2D k-interval

b_23

End of 2D+3D k-interval

b_3

End of 3D k-interval

dbid

Database ID Number

dimtype

Dimensionality with highest score

doi

DOI

h

# components with each dimensionality type

numc_0

Number of 0D components

numc_1

Number of 1D components

numc_2

Number of 2D components

numc_3

Number of 3D components

publication

Publication

s_0

0D score

s_01

0D+1D score

s_012

0D+1D+2D score

s_0123

0D+1D+2D+3D score

s_013

0D+1D+3D score

s_02

0D+2D score

s_023

0D+2D+3D score

s_03

0D+3D score

s_1

1D score

s_12

1D+2D score

s_123

1D+2D+3D score

s_13

1D+3D score

s_2

2D score

s_23

2D+3D score

s_3

3D score

source

Database source

spacegroup_number

Space group Number

warning

Potential problems with structure (comma separated)

Example

../_images/lowdim1.png
# creates: lowdim.png
import numpy as np
from ase.db import connect
import matplotlib
import matplotlib.pyplot as plt
from matplotlib.patches import Patch

fontsize = 15
matplotlib.rcParams['xtick.labelsize'] = fontsize
matplotlib.rcParams['ytick.labelsize'] = fontsize


def run_example():
    c = connect('lowdim.db')
    rows = [r for r in c.select()]

    dims = [0, 1, 2, 3]
    colors = ['#8dc2db', '#fbc36e', '#aaca7f', '#ff6961']

    data = []
    for row in rows:
        if 'a_2' in row and 'b_2' in row:
            k1 = row.a_2
            k2 = row.b_2
            dim = int(row.dimtype[:-1])
            if dim in dims:
                data.append((k1, k2 - k1, dim))
    data = np.array(data)

    plt.figure(figsize=(10, 5))
    for dim in dims[::-1]:
        indices = np.where(data[:, 2] == dim)[0]
        xs = data[indices, 0]
        ws = data[indices, 1]
        plt.scatter(xs, ws, c=colors[dim], s=1)

    patches = [Patch(color=colors[dim], label="%dD" % dim) for dim in dims]
    plt.legend(handles=patches, loc='upper right', fontsize=fontsize)

    plt.xlim(0.5, 2.5)
    plt.ylim(0, 1.75)
    plt.xlabel(r'$k_1$', fontsize=fontsize)
    plt.ylabel(r'$k_2 - k_1$', fontsize=fontsize)

    plt.tight_layout()
    plt.savefig('lowdim.png')
    plt.close()


run_example()