Table 3 Summary of materials test set.
From: Parametrically constrained geometry relaxations for high-throughput materials science
AFLOW prototype | Space group | # of Materials | Atoms per unit cell | Free parameters | Full d.o.f./# free parameters |
|---|---|---|---|---|---|
AB_oP8_62_c_c | 62 | 8 | 8 | 7 | 4.71 |
A2B_oP12_62_2c_c | 62 | 35 | 12 | 9 | 5.00 |
A2BC4_tI14_82_bc_a_g | 82 | 35 | 7 | 5 | 6.00 |
A2BC4D_tI16_121_d_a_i_b | 121 | 29 | 8 | 4 | 8.25 |
AB2_hP3_164_a_d | 164 | 25 | 3 | 3 | 6.00 |
AB_hP4_186_b_b | 186 | 37 | 4 | 2 | 5.25 |
AB_cF8_216_c_a | 216 | 37 | 2 | 1 | 15.00 |
ABC_cF12_216_b_c_a | 216 | 54 | 3 | 1 | 18.00 |
AB2_cF12_225_a_c | 225 | 13 | 3 | 1 | 18.00 |
AB2C_cF16_225_a_c_b | 225 | 14 | 4 | 1 | 21.00 |
AB_cF8_225_a_b | 225 | 19 | 2 | 1 | 15.00 |
A_cF8_227_a | 227 | 3 | 2 | 1 | 15.00 |
A2BC4_cF56_227_d_a_e | 227 | 50 | 14 | 2 | 25.50 |
