Search is not available for this dataset
numbers
sequencelengths 1
444
| positions
sequencelengths 1
444
| forces
sequencelengths 1
444
| cell
array 2D | pbc
sequencelengths 3
3
| energy
float32 -3,211.77
0.88
| stress
array 2D | e_per_atom_relaxed
float32 -14.27
-0
| mp_id
stringlengths 4
10
| energy_per_atom
float32 -14.27
0.29
| ef_per_atom_relaxed
float32 -14.27
-0
| corrected_total_energy
float32 -3,398.64
0.88
| ef_per_atom
float32 -7.09
8.98
| task_id
stringlengths 4
10
| calc_id
int64 0
1
| ionic_step
int64 0
199
| filename
stringlengths 4
10
| extxyz_id
int64 0
62
| num_atoms
int64 1
444
| corrected_total_energy_relaxed
float64 -3,410.48
-0
| energy_referenced
float64 -330.31
565
| corrected_total_energy_referenced
float64 -382.29
565
| corrected_total_energy_relaxed_referenced
float64 -382.48
555
| composition
sequencelengths 120
120
|
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