Name: Crystal Structure Dataset
Creator: Kaggle
License: http://opendatacommons.org/licenses/odbl/1.0/

About this Dataset

Crystal Structure Dataset

Data description

The data consists of 4,165 ABO3 perovskite-type oxides. Each observation is described by 13 feature columns and 1 class column which identifies it to be either a cubic, tetragonal, orthorhombic, and rhombohedral structure.

v(A) - Valence of A
v(B) - Valence of B
Radius A (r(A)) - ionic radius of A cation
Radius B (r(B)) - ionic radius of B cation
Electronegativity of A (EN(A)) - Average electronegativity value of A cation
Electronegativity of B (EN(B)) - Average electronegativity value of B cation
l(A-O) - Bond length of A-O pair
l(B-O) - Bond length of B-O pair
ΔENR - Electronegativity difference with radius
tG - Goldschmidt tolerance factor
τ New tolerance factor
Μ - Octahedral factor

Source / Credits:

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Tables

Test

@kaggle.meetnagadia_crystal_structure_dataset.test

62.17 kB
1,786 rows
13 columns

CREATE TABLE test (
  "v_a" BIGINT  -- V(A),
  "v_b" BIGINT  -- V(B),
  "r_axii" DOUBLE  -- R(AXII)(Å),
  "r_avi" DOUBLE  -- R(AVI)(Å),
  "r_bvi" DOUBLE  -- R(BVI)(Å),
  "en_a" DOUBLE  -- EN(A),
  "en_b" DOUBLE  -- EN(B),
  "l_a_o" DOUBLE  -- L(A-O)(Å),
  "l_b_o" DOUBLE  -- L(B-O)(Å),
  "n__enr" DOUBLE  -- ΔENR,
  "tg" DOUBLE,
  "n" DOUBLE  -- Τ,
  "n_02e762" DOUBLE  -- Μ
);

Train

@kaggle.meetnagadia_crystal_structure_dataset.train

118.92 kB
4,165 rows
14 columns

CREATE TABLE train (
  "v_a" BIGINT  -- V(A),
  "v_b" BIGINT  -- V(B),
  "r_axii" DOUBLE  -- R(AXII)(Å),
  "r_avi" DOUBLE  -- R(AVI)(Å),
  "r_bvi" DOUBLE  -- R(BVI)(Å),
  "en_a" DOUBLE  -- EN(A),
  "en_b" DOUBLE  -- EN(B),
  "l_a_o" DOUBLE  -- L(A-O)(Å),
  "l_b_o" DOUBLE  -- L(B-O)(Å),
  "n__enr" DOUBLE  -- ΔENR,
  "tg" DOUBLE,
  "n" DOUBLE  -- Τ,
  "n_02e762" DOUBLE  -- Μ,
  "lowest_distortion" VARCHAR
);