MaterialsCloud-ThermalTransport.zip
MaterialsCloud
.ipynb_checkpoints
kappa_T_phases-MC-checkpoint.ipynb
10.3 MB
BTE_and_NVT
AnharmonicityQuantification
.ipynb_checkpoints
AnharmonicQuantification-checkpoint.ipynb
221.5 kB
AnharmonicQuantification.ipynb
9.6 kB
FORCE_CONSTANTS
38.9 MB
sigmaA_T.dat
570 Bytes
snap_min.extxyz
45.5 kB
BTE
.ipynb_checkpoints
ThermalBTE-GK-checkpoint.ipynb
7.9 MB
BTE_spectrum_T.pdf
188.6 kB
BTE_spectrum_T_5thz.pdf
185.9 kB
README
44 Bytes
ThermalBTE-GK.ipynb
3.6 MB
Figures
.ipynb_checkpoints
Fig1-2-S6
.ipynb_checkpoints
Comittee-Figures-checkpoint.ipynb
5.9 MB
Comittee-Figures.ipynb
2.8 MB
README
113 Bytes
comitee_2models_plot.pdf
303.4 kB
comitee_all_models_plot.pdf
571.2 kB
comitee_models_single_plot.pdf
482.4 kB
Fig3
.ipynb_checkpoints
GAMMA_NVT_PBEsol_sizeEffects-checkpoint.dat
659 Bytes
GAMMA_NVT_PBEsol_sizeEffects.dat
659 Bytes
PBEsol_heatcurrent_200K.dat
22.9 MB
PBEsol_heatcurrent_200K_64atoms.dat
25.5 MB
PBEsol_heatcurrent_500K.dat
11.6 MB
README
668 Bytes
graph.py
5.0 kB
Fig4
README
419 Bytes
kappa_T_BTE.dat
793 Bytes
kappa_T_GK_NVT.dat
423 Bytes
sigmaA_T.dat
570 Bytes
Fig5
.ipynb_checkpoints
Beta_PBE0_kappa_T-checkpoint.dat
1.7 kB
Gamma_PBE0_kappa_T-checkpoint.dat
1.7 kB
create_figure-checkpoint.py
8.0 kB
kappa_T_perfase-checkpoint.pdf
65.5 kB
kappa_T_perfase_GBA-checkpoint.pdf
65.4 kB
Alpha_PBE0_kappa_T.dat
1.7 kB
Alpha_PBEsol_kappa_T.dat
1.7 kB
Alpha_r2SCAN_kappa_T.dat
1.7 kB
Beta_PBE0_kappa_T.dat
1.7 kB
Beta_PBEsol_kappa_T.dat
1.6 kB
Beta_r2SCAN_kappa_T.dat
1.7 kB
Gamma_PBE0_kappa_T.dat
1.7 kB
Gamma_PBEsol_kappa_T.dat
1.7 kB
Gamma_r2SCAN_kappa_T.dat
1.6 kB
README
483 Bytes
create_figure.py
4.4 kB
kappa_T_perfase_GBA.pdf
65.3 kB
FigS1
PBE0.data
9.2 kB
PBEsol.data
30.6 kB
README
253 Bytes
r2SCAN.data
12.0 kB
virial-graph.py
1.6 kB
FigS10
.ipynb_checkpoints
README-checkpoint
484 Bytes
kappa_T_quantum_QHGK-checkpoint.dat
430 Bytes
README
485 Bytes
kappa_T_quantum_FULL.dat
468 Bytes
kappa_T_quantum_INV.dat
445 Bytes
kappa_T_quantum_QHGK.dat
430 Bytes
kappa_T_quantum_RTA.dat
409 Bytes
FigS2
.DS_Store
6.1 kB
README
655 Bytes
Volume_T_PBE0_gamma.dat
1.8 kB
Volume_T_PBEsol_gamma.dat
1.8 kB
Volume_T_r2SCAN_gamma.dat
1.8 kB
alpha_T_PBE0_gamma.dat
1.7 kB
alpha_T_PBEsol_gamma.dat
1.7 kB
alpha_T_r2SCAN_gamma.dat
1.7 kB
alpha_graph.py
1.2 kB
alpha_volume_temp.pdf
25.7 kB
FigS3
B_graph.py
2.3 kB
BulkModulusPBE0_alpha.dat
2.4 kB
BulkModulusPBE0_beta.dat
2.4 kB
BulkModulusPBE0_gamma.dat
2.4 kB
BulkModulusPBEsol_alpha.dat
2.4 kB
BulkModulusPBEsol_beta.dat
2.4 kB
BulkModulusPBEsol_gamma.dat
2.4 kB
BulkModulus_temp.pdf
29.4 kB
BulkModulusr2SCAN_alpha.dat
2.4 kB
BulkModulusr2SCAN_beta.dat
2.4 kB
BulkModulusr2SCAN_gamma.dat
2.4 kB
README
328 Bytes
FigS4-S5-Phonons
.ipynb_checkpoints
Phonons_GAP_PBEsol_PBE0_SCAN-checkpoint.ipynb
6.8 MB
DFPT-PBEsol
.ipynb_checkpoints
Li3PS4.moresrtingent.dos
135.8 kB
Li3PS4.moresrtingent.gamma.freq.gp
198.1 kB
GAP-PBE0
BORN
1.5 kB
FORCE_SETS
3.8 MB
POSCAR
1.2 kB
POSCAR-001
62.7 kB
POSCAR-002
62.7 kB
POSCAR-003
62.7 kB
POSCAR-004
62.7 kB
POSCAR-005
62.7 kB
POSCAR-006
62.7 kB
POSCAR-007
62.7 kB
POSCAR-008
62.7 kB
POSCAR-009
62.7 kB
POSCAR-010
62.7 kB
POSCAR-011
62.7 kB
POSCAR-012
62.7 kB
POSCAR-013
62.7 kB
POSCAR-014
62.7 kB
POSCAR-015
62.7 kB
POSCAR-016
62.7 kB
POSCAR-017
62.7 kB
POSCAR-018
62.7 kB
POSCAR-019
62.7 kB
POSCAR-020
62.7 kB
POSCAR-021
62.7 kB
POSCAR-022
62.7 kB
POSCAR-023
62.7 kB
POSCAR-024
62.7 kB
POSCAR-025
62.7 kB
POSCAR-026
62.7 kB
POSCAR-027
62.7 kB
POSCAR-028
62.7 kB
POSCAR-029
62.7 kB
POSCAR-030
62.7 kB
POSCAR-031
62.7 kB
POSCAR-032
62.7 kB
POSCAR-033
62.7 kB
POSCAR-034
62.7 kB
POSCAR-035
62.7 kB
POSCAR-036
62.7 kB
POSCAR-037
62.7 kB
POSCAR-038
62.7 kB
POSCAR-039
62.7 kB
POSCAR-040
62.7 kB
POSCAR-041
62.7 kB
POSCAR-042
62.7 kB
POSCAR-043
62.7 kB
POSCAR-044
62.7 kB
POSCAR-045
62.7 kB
POSCAR-046
62.7 kB
POSCAR-047
62.7 kB
POSCAR-048
62.7 kB
POSCAR-049
62.7 kB
POSCAR-050
62.7 kB
POSCAR-051
62.7 kB
POSCAR-052
62.7 kB
POSCAR-053
62.7 kB
POSCAR-054
62.7 kB
POSCAR-055
62.7 kB
POSCAR-056
62.7 kB
README
137 Bytes
SPOSCAR
62.7 kB
band.conf
277 Bytes
band.yaml
1.6 MB
mesh.yaml
65.0 MB
phonopy.out
85.4 kB
phonopy.yaml
149.4 kB
phonopy_disp.yaml
155.0 kB
total_dos.dat
20.5 kB
GAP-PBEsol
.ipynb_checkpoints
FORCE_SETS-checkpoint
3.8 MB
README-checkpoint
137 Bytes
phonopy-checkpoint.out
85.4 kB
phonopy-checkpoint.yaml
149.4 kB
BORN
1.5 kB
FORCE_SETS
3.8 MB
POSCAR
1.2 kB
POSCAR-001
62.7 kB
POSCAR-002
62.7 kB
POSCAR-003
62.7 kB
POSCAR-004
62.7 kB
POSCAR-005
62.7 kB
POSCAR-006
62.7 kB
POSCAR-007
62.7 kB
POSCAR-008
62.7 kB
POSCAR-009
62.7 kB
POSCAR-010
62.7 kB
POSCAR-011
62.7 kB
POSCAR-012
62.7 kB
POSCAR-013
62.7 kB
POSCAR-014
62.7 kB
POSCAR-015
62.7 kB
POSCAR-016
62.7 kB
POSCAR-017
62.7 kB
POSCAR-018
62.7 kB
POSCAR-019
62.7 kB
POSCAR-020
62.7 kB
POSCAR-021
62.7 kB
POSCAR-022
62.7 kB
POSCAR-023
62.7 kB
POSCAR-024
62.7 kB
POSCAR-025
62.7 kB
POSCAR-026
62.7 kB
POSCAR-027
62.7 kB
POSCAR-028
62.7 kB
POSCAR-029
62.7 kB
POSCAR-030
62.7 kB
POSCAR-031
62.7 kB
POSCAR-032
62.7 kB
POSCAR-033
62.7 kB
POSCAR-034
62.7 kB
POSCAR-035
62.7 kB
POSCAR-036
62.7 kB
POSCAR-037
62.7 kB
POSCAR-038
62.7 kB
POSCAR-039
62.7 kB
POSCAR-040
62.7 kB
POSCAR-041
62.7 kB
POSCAR-042
62.7 kB
POSCAR-043
62.7 kB
POSCAR-044
62.7 kB
POSCAR-045
62.7 kB
POSCAR-046
62.7 kB
POSCAR-047
62.7 kB
POSCAR-048
62.7 kB
POSCAR-049
62.7 kB
POSCAR-050
62.7 kB
POSCAR-051
62.7 kB
POSCAR-052
62.7 kB
POSCAR-053
62.7 kB
POSCAR-054
62.7 kB
POSCAR-055
62.7 kB
POSCAR-056
62.7 kB
README
137 Bytes
SPOSCAR
62.7 kB
band.conf
277 Bytes
band.yaml
1.6 MB
mesh.yaml
65.0 MB
phonopy.out
85.4 kB
phonopy.yaml
149.4 kB
phonopy_disp.yaml
155.0 kB
projected_dos.dat
68.6 kB
total_dos.dat
20.5 kB
GAP-SCAN
BORN
1.5 kB
FORCE_SETS
3.8 MB
POSCAR
1.2 kB
POSCAR-001
62.7 kB
POSCAR-002
62.7 kB
POSCAR-003
62.7 kB
POSCAR-004
62.7 kB
POSCAR-005
62.7 kB
POSCAR-006
62.7 kB
POSCAR-007
62.7 kB
POSCAR-008
62.7 kB
POSCAR-009
62.7 kB
POSCAR-010
62.7 kB
POSCAR-011
62.7 kB
POSCAR-012
62.7 kB
POSCAR-013
62.7 kB
POSCAR-014
62.7 kB
POSCAR-015
62.7 kB
POSCAR-016
62.7 kB
POSCAR-017
62.7 kB
POSCAR-018
62.7 kB
POSCAR-019
62.7 kB
POSCAR-020
62.7 kB
POSCAR-021
62.7 kB
POSCAR-022
62.7 kB
POSCAR-023
62.7 kB
POSCAR-024
62.7 kB
POSCAR-025
62.7 kB
POSCAR-026
62.7 kB
POSCAR-027
62.7 kB
POSCAR-028
62.7 kB
POSCAR-029
62.7 kB
POSCAR-030
62.7 kB
POSCAR-031
62.7 kB
POSCAR-032
62.7 kB
POSCAR-033
62.7 kB
POSCAR-034
62.7 kB
POSCAR-035
62.7 kB
POSCAR-036
62.7 kB
POSCAR-037
62.7 kB
POSCAR-038
62.7 kB
POSCAR-039
62.7 kB
POSCAR-040
62.7 kB
POSCAR-041
62.7 kB
POSCAR-042
62.7 kB
POSCAR-043
62.7 kB
POSCAR-044
62.7 kB
POSCAR-045
62.7 kB
POSCAR-046
62.7 kB
POSCAR-047
62.7 kB
POSCAR-048
62.7 kB
POSCAR-049
62.7 kB
POSCAR-050
62.7 kB
POSCAR-051
62.7 kB
POSCAR-052
62.7 kB
POSCAR-053
62.7 kB
POSCAR-054
62.7 kB
POSCAR-055
62.7 kB
POSCAR-056
62.7 kB
README
137 Bytes
SPOSCAR
62.7 kB
band.conf
277 Bytes
band.yaml
1.6 MB
mesh.yaml
65.0 MB
phonopy.out
85.4 kB
phonopy.yaml
149.4 kB
phonopy_disp.yaml
155.0 kB
total_dos.dat
20.5 kB
Phonons_GAP_PBEsol_PBE0_SCAN.ipynb
1.2 MB
README
112 Bytes
phononsDFT-GAPphonopy.pdf
59.9 kB
phononsDFT-PBEsol-PBE0-SCANphonopy.pdf
95.1 kB
FigS8
NPT_kappa_T.dat
459 Bytes
NVT_kappa_T.dat
459 Bytes
README
180 Bytes
MLpotentials
.ipynb_checkpoints
README-checkpoint
494 Bytes
PBE0
model-PBE0-PBEsol.json
127.8 MB
model-PBEsol-baseline.json
115.0 MB
PBEsol
LiPS_model-PBEsol-stable.json
115.0 MB
README
494 Bytes
r2SCAN
model-PBEsol-baseline.json
115.0 MB
model-SCAN-PBEsol.json
127.9 MB
README
878 Bytes
SystemSize
.ipynb_checkpoints
SistemSize-checkpoint.ipynb
3.1 MB
Fig3
GAMMA_NVT_PBEsol_sizeEffects.dat
635 Bytes
PBEsol_heatcurrent_200K.dat
22.9 MB
PBEsol_heatcurrent_200K_64atoms.dat
25.5 MB
PBEsol_heatcurrent_500K.dat
11.6 MB
SistemSize.ipynb
2.0 MB
example_input_files_ipi
PBE0
input_NpT_0.xml
3.1 kB
ipi_base_0.in.lmp
354 Bytes
ipi_hybrid_0.in.lmp
351 Bytes
PBEsol
input_NpT_0.xml
2.8 kB
ipi_0.in.lmp
350 Bytes
README
89 Bytes
gamma_LPS_4x4x3.input
28.6 kB
gamma_align_768.extxyz
48.8 kB
r2SCAN
input_NpT_0.xml
3.1 kB
ipi_base_0.in.lmp
354 Bytes
ipi_hybrid_0.in.lmp
351 Bytes
kappa_T_perfase.pdf
116.3 kB
kappa_T_phases-MC.ipynb
2.4 MB