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numbers
sequencelengths
1
444
positions
sequencelengths
1
444
forces
sequencelengths
1
444
cell
array 2D
pbc
sequencelengths
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energy
float32
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array 2D
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ef_per_atom_relaxed
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corrected_total_energy
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ef_per_atom
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task_id
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calc_id
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ionic_step
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0
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filename
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num_atoms
int64
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corrected_total_energy_relaxed
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corrected_total_energy_referenced
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corrected_total_energy_relaxed_referenced
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composition
sequencelengths
120
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