data_NEB_image

_tcod_neb_computation.id  UUID:24d6f874-ffe2-11ef-8159-17bb94fb7fe3

_tcod_database_id 12345678

_tcod_neb_path.id                           1
_tcod_neb_path.image_count                  4
_tcod_neb_path.transition_state_energy      7.33
_tcod_neb_path.transition_state_energy_su   0.50
_tcod_neb_path.transition_state_fraction    0.68

#_tcod_relaxed_structure_energy              1.11

#_tcod_relaxed_structure_details
#;
#   The details of the relaxation procedure go here, but check the TCOD
#   dictionary for describing wokflow details!
#;

loop_
_tcod_neb_image.id
_tcod_neb_image.path_point_ext_id
_tcod_neb_image.tcod_id
_tcod_neb_image.energy
_tcod_neb_image.energy_su
_tcod_neb_image.is_climbing_image
_tcod_neb_image.residual_forces
_tcod_neb_image.initial_path_fraction
_tcod_neb_image.final_path_fraction

1  32d78078-ffe3-11ef-96e8-d3377806af94  12345679  0.23  0.01  no   0.31  1.0 1.00
2  50d5a528-ffe3-11ef-9915-7b0eed864f22  12345680  4.98  0.50  no   0.22  0.7 0.70
3  2df57790-ffe3-11ef-8a66-9f9f488b9075  12345678  7.33  0.50  yes  0.31  0.5 0.68
4  2858b27a-ffe3-11ef-935c-7b6ae729765e  12345677  0.12  0.02  no   0.31  0.0 0.00
5  .                                     12345681  0.00  0.00  no   .     0.0 0.00
