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多原子イオンを点置換した新しい結晶構造作成ログ(四面体形編)

Last updated at Posted at 2024-01-29
time ./do_mk_polyatomic_ion_replaced_point_poscar.sh

target_ion_name: AlCl4
central_atom_symbol: Al
neighboring_atom_symbol: Cl
bond_length_lower_end: 1.80
bond_length_upper_end: 2.70
target_npy_p: ../get_some_ion_contained_pos_folder_p_list/AlCl4_contained_poscar_folder_path_list_ver2.npy
os.path.exists(target_npy_p): True
100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 170/170 [00:05<00:00, 31.01it/s]

real 0m6.289s
user 0m24.526s
sys 0m2.638s

  • 1004036
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  • 1004038
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  • 1004043
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target_ion_name: BF4
central_atom_symbol: B
neighboring_atom_symbol: F
bond_length_lower_end: 1.19
bond_length_upper_end: 1.79
target_npy_p: ../get_some_ion_contained_pos_folder_p_list/BF4_contained_poscar_folder_path_list_ver2.npy
os.path.exists(target_npy_p): True
100%|████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 2748/2748 [02:11<00:00, 20.92it/s]

real 2m12.074s
user 10m35.075s
sys 0m38.375s

  • 1010094
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target_ion_name: BH4
central_atom_symbol: B
neighboring_atom_symbol: H
bond_length_lower_end: 0.94
bond_length_upper_end: 1.40
target_npy_p: ../get_some_ion_contained_pos_folder_p_list/BH4_contained_poscar_folder_path_list_ver2.npy
os.path.exists(target_npy_p): True
100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 209/209 [00:10<00:00, 19.28it/s]

real 0m11.415s
user 0m53.754s
sys 0m3.678s

  • 1504402
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target_ion_name: ClO4
central_atom_symbol: Cl
neighboring_atom_symbol: O
bond_length_lower_end: 1.22
bond_length_upper_end: 1.94
target_npy_p: ../get_some_ion_contained_pos_folder_p_list/ClO4_contained_poscar_folder_path_list_ver2.npy
os.path.exists(target_npy_p): True
100%|████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 4189/4189 [03:28<00:00, 20.09it/s]

real 3m29.309s
user 17m8.465s
sys 0m57.531s

  • 1010214
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target_ion_name: MnO4
central_atom_symbol: Mn
neighboring_atom_symbol: O
bond_length_lower_end: 1.30
bond_length_upper_end: 2.18
target_npy_p: ../get_some_ion_contained_pos_folder_p_list/MnO4_contained_poscar_folder_path_list_ver2.npy
os.path.exists(target_npy_p): True
100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 120/120 [00:05<00:00, 23.86it/s]

real 0m5.676s
user 0m23.929s
sys 0m2.032s

target_ion_name: SO4
central_atom_symbol: S
neighboring_atom_symbol: O
bond_length_lower_end: 1.21
bond_length_upper_end: 1.99
target_npy_p: ../get_some_ion_contained_pos_folder_p_list/SO4_contained_poscar_folder_path_list_ver2.npy
os.path.exists(target_npy_p): True
100%|████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 1855/1855 [01:08<00:00, 26.92it/s]

real 1m9.530s
user 5m26.890s
sys 0m21.104s

  • 1000027
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target_ion_name: SeO4
central_atom_symbol: Se
neighboring_atom_symbol: O
bond_length_lower_end: 1.31
bond_length_upper_end: 2.15
target_npy_p: ../get_some_ion_contained_pos_folder_p_list/SeO4_contained_poscar_folder_path_list_ver2.npy
os.path.exists(target_npy_p): True
100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 159/159 [00:05<00:00, 30.72it/s]

real 0m5.683s
user 0m23.656s
sys 0m2.479s

real 7m20.006s
user 35m16.295s
sys 2m7.847s

  • 1509876
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