notebooks.zip
notebooks
figures.ipynb
1.9 MB
figures_data
bands
Mo2S.json
189.4 kB
Mo3S2.json
208.3 kB
Mo4S.json
171.2 kB
Mo5S3.json
176.8 kB
MoS2.json
283.2 kB
ch_noEnv
ch_coords.npz
255 Bytes
ch_ids.npz
221 Bytes
ch_names.npz
232 Bytes
chm_coords.npz
259 Bytes
chm_ids.npz
220 Bytes
chm_names.npz
230 Bytes
coords.npz
6.9 kB
ref_coords.npz
271 Bytes
ref_ids.npz
221 Bytes
ref_names.npz
236 Bytes
ch_withEnv
env_ch_coords.npz
267 Bytes
env_ch_ids.npz
226 Bytes
env_ch_names.npz
238 Bytes
env_chm_coords.npz
233 Bytes
env_chm_ids.npz
212 Bytes
env_chm_names.npz
221 Bytes
env_coords.npz
6.8 kB
env_ref_coords.npz
272 Bytes
env_ref_ids.npz
221 Bytes
env_ref_names.npz
236 Bytes
dos
Mo2S.json
2.8 MB
Mo3S2.json
2.6 MB
Mo4S.json
1.5 MB
Mo5S3.json
3.3 MB
MoS2.json
3.1 MB
pdos
MoS2_pdosPDOS_Al.dat
19.7 kB
MoS2_pdosPDOS_Mo.dat
20.1 kB
MoS2_pdosPDOS_O.dat
19.7 kB
MoS2_pdosPDOS_S.dat
19.8 kB
MoS2_pdos_nosubstratePDOS_Mo.dat
20.2 kB
MoS2_pdos_nosubstratePDOS_S.dat
20.1 kB
ph
calculations
POSCAR_EA104_Mo5S10
phonons_3x3x1
phonopy_params.yaml
193.1 kB
POSCAR_EA1118_Mo10S6
phonons_2x2x1
phonopy_params.yaml
1.3 MB
POSCAR_EA2101_Mo6S6
phonons_2x2x1
phonopy_params.yaml
710.6 kB
POSCAR_EA3603_Mo10S2
phonons_2x2x1
phonopy_params.yaml
710.6 kB
POSCAR_EA4460_Mo6S4
phonons_2x2x1
phonopy_params.yaml
495.7 kB
POSCAR_EA455_Mo4S
phonons_2x2x1
phonopy_params.yaml
578.5 kB
POSCAR_EA455_Mo4S_run_1
phonopy_params.yaml
578.5 kB
relax_stage_2
phonopy_disp.yaml
11.1 kB
POSCAR_EA891_Mo8S4
phonons_2x2x1
phonopy_params.yaml
710.6 kB
ph_mtp
calculations
POSCAR_EA104_Mo5S10
phonons_3x3x1
phonopy_params.yaml
193.1 kB
phonopy_params.yaml
193.1 kB
POSCAR_EA1118_Mo10S6
phonons_2x2x1
phonopy_params.yaml
1.3 MB
phonons_3x3x1
phonopy_params.yaml
5.7 MB
phonopy_params.yaml
5.7 MB
POSCAR_EA2101_Mo6S6
phonons_2x2x1
phonopy_params.yaml
710.6 kB
phonons_3x3x1
phonopy_params.yaml
3.2 MB
POSCAR_EA3603_Mo10S2
phonons_2x2x1
phonopy_params.yaml
710.6 kB
phonons_3x3x1
phonopy_params.yaml
3.2 MB
POSCAR_EA4460_Mo6S4
phonons_2x2x1
phonopy_params.yaml
495.7 kB
phonons_3x3x1
phonopy_params.yaml
2.2 MB
phonons_4x4x1
band.yaml
10.3 MB
mesh.yaml
10.1 MB
phonopy.yaml
26.6 kB
phonopy_params.yaml
6.8 MB
POSCAR_EA455_Mo4S
phonons_2x2x1
phonopy_params.yaml
135.3 kB
phonons_3x3x1
phonopy_params.yaml
578.5 kB
POSCAR_EA891_Mo8S4
phonons_2x2x1
phonopy_params.yaml
710.6 kB
phonons_3x3x1
phonopy_params.yaml
3.2 MB
calculations_retry_bad_phonons
POSCAR_EA4460_Mo6S4
phonons_4x4x1
band.yaml
10.3 MB
mesh.yaml
10.1 MB
phonopy.yaml
26.6 kB
phonopy_params.yaml
6.8 MB
calculations_tmp
POSCAR_EA104_Mo5S10
phonons_3x3x1
phonopy_params.yaml
4.9 MB
POSCAR_EA1118_Mo10S6
phonons_3x3x1
phonopy_params.yaml
5.7 MB
POSCAR_EA4460_Mo6S4
phonons_3x3x1
phonopy_params.yaml
2.2 MB
POSCAR_EA455_Mo4S
phonons_3x3x1
phonopy_params.yaml
596.3 kB
POSCAR_EA891_Mo8S4
phonons_3x3x1
phonopy_params.yaml
3.2 MB
updated_ch_noEnv_noRelax
ch_coords_non_relaxed.npz
270 Bytes
chm_coords_non_relaxed.npz
259 Bytes
ref_coords_non_relaxed.npz
272 Bytes
th_coords_non_relaxed.npz
550 Bytes
updated_ch_coords_noEnv_noRelax.npz
258 Bytes
updated_ch_ids_noEnv_noRelax.npz
222 Bytes
updated_ch_names_noEnv_noRelax.npz
236 Bytes
updated_th_coords_noEnv_noRelax.npz
550 Bytes
updated_th_ids_noEnv_noRelax.npz
300 Bytes
updated_th_names_noEnv_noRelax.npz
313 Bytes
updated_ch_noEnv_withRelax
ch_coords_relaxed.npz
270 Bytes
chm_coords_relaxed.npz
258 Bytes
ref_coords_relaxed.npz
272 Bytes
th_coords_relaxed.npz
550 Bytes
updated_ch_coords_noEnv_withRelax.npz
244 Bytes
updated_ch_ids_noEnv_withRelax.npz
220 Bytes
updated_ch_names_noEnv_withRelax.npz
232 Bytes
updated_th_coords_noEnv_withRelax.npz
550 Bytes
updated_th_ids_noEnv_withRelax.npz
300 Bytes
updated_th_names_noEnv_withRelax.npz
313 Bytes
updated_ch_withEnv_noRelax
ch_coords_non_relaxed.npz
270 Bytes
chm_coords_non_relaxed.npz
259 Bytes
ref_coords_non_relaxed.npz
272 Bytes
th_coords_non_relaxed.npz
550 Bytes
updated_ch_coords_withEnv_noRelax.npz
258 Bytes
updated_ch_ids_withEnv_noRelax.npz
222 Bytes
updated_ch_names_withEnv_noRelax.npz
236 Bytes
updated_th_coords_withEnv_noRelax.npz
1.3 kB
updated_th_ids_withEnv_noRelax.npz
438 Bytes
updated_th_names_withEnv_noRelax.npz
498 Bytes