MaterialsCloudArchive-LiPS.zip
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MaterialsCloudArchive
DFT-calculations
CPMD
beta
32atoms
V_4100au3
T_1000K
beta_Li3PS4_1x1x1_GS.in
1.7 kB
beta_Li3PS4_1x1x1_cp.in
1.7 kB
beta_Li3PS4_1x1x1_initialization.in
1.8 kB
cp2lammpstrj_raw.py
18.9 kB
fit.log
1.2 kB
job_q-e_GS.sh
311 Bytes
job_q-e_cp.sh
342 Bytes
job_q-e_initialization.sh
334 Bytes
run_cp2lammps.sh
123 Bytes
T_250K
beta_Li3PS4_1x1x1_GS.in
1.7 kB
beta_Li3PS4_1x1x1_cp.in
1.7 kB
beta_Li3PS4_1x1x1_initialization.in
1.8 kB
beta_Li3PS4_1x1x1_min.in
2.8 kB
cp2lammpstrj_raw.py
18.9 kB
job_q-e_GS.sh
311 Bytes
job_q-e_cp.sh
337 Bytes
job_q-e_initialization.sh
334 Bytes
run_cp2lammps.sh
110 Bytes
script_cp_to_xyz.sh
37 Bytes
T_500K
beta_Li3PS4_1x1x1_GS.in
1.7 kB
beta_Li3PS4_1x1x1_cp.in
1.7 kB
beta_Li3PS4_1x1x1_initialization.in
1.8 kB
cp2lammpstrj_raw.py
18.9 kB
job_q-e_GS.sh
310 Bytes
job_q-e_cp.sh
341 Bytes
job_q-e_initialization.sh
334 Bytes
run_cp2lammps.sh
123 Bytes
Try_cp_to_lammps
cp2lammpstrj_raw.py
18.9 kB
V_4450au3
T_1000K
beta_Li3PS4_1x1x1_GS.in
1.7 kB
beta_Li3PS4_1x1x1_cp.in
1.7 kB
beta_Li3PS4_1x1x1_initialization.in
1.8 kB
job_q-e_GS.sh
311 Bytes
job_q-e_cp.sh
342 Bytes
job_q-e_initialization.sh
334 Bytes
T_250K
beta_Li3PS4_1x1x1_GS.in
1.7 kB
beta_Li3PS4_1x1x1_cp.in
1.7 kB
beta_Li3PS4_1x1x1_initialization.in
1.8 kB
job_q-e_GS.sh
311 Bytes
job_q-e_cp.sh
341 Bytes
job_q-e_initialization.sh
334 Bytes
T_500K
beta_Li3PS4_1x1x1_GS.in
1.7 kB
beta_Li3PS4_1x1x1_cp.in
1.7 kB
beta_Li3PS4_1x1x1_initialization.in
1.8 kB
cp2lammpstrj_raw.py
18.6 kB
job_q-e_GS.sh
310 Bytes
job_q-e_cp.sh
341 Bytes
job_q-e_initialization.sh
334 Bytes
V_4800au3
T_1000K
beta_Li3PS4_1x1x1_GS.in
1.7 kB
beta_Li3PS4_1x1x1_cp.in
1.7 kB
beta_Li3PS4_1x1x1_initialization.in
1.8 kB
job_q-e_GS.sh
311 Bytes
job_q-e_cp.sh
342 Bytes
job_q-e_initialization.sh
334 Bytes
T_250K
beta_Li3PS4_1x1x1_GS.in
1.7 kB
beta_Li3PS4_1x1x1_cp.in
1.7 kB
beta_Li3PS4_1x1x1_initialization.in
1.8 kB
job_q-e_GS.sh
311 Bytes
job_q-e_cp.sh
341 Bytes
job_q-e_initialization.sh
334 Bytes
T_500K
beta_Li3PS4_1x1x1_GS.in
1.7 kB
beta_Li3PS4_1x1x1_cp.in
1.7 kB
beta_Li3PS4_1x1x1_initialization.in
1.8 kB
job_q-e_GS.sh
310 Bytes
job_q-e_cp.sh
341 Bytes
job_q-e_initialization.sh
334 Bytes
64atoms
T_1000K
beta_Li3PS4_2x1x1_GS.in
5.1 kB
beta_Li3PS4_2x1x1_cp.in
5.1 kB
beta_Li3PS4_2x1x1_initialization.in
5.1 kB
job_q-e_GS.sh
311 Bytes
job_q-e_cp.sh
342 Bytes
job_q-e_initialization.sh
334 Bytes
T_500K
beta_Li3PS4_2x1x1_GS.in
5.1 kB
beta_Li3PS4_2x1x1_cp.in
5.1 kB
beta_Li3PS4_2x1x1_initialization.in
5.1 kB
cp2lammpstrj_raw.py
18.6 kB
job_q-e_GS.sh
311 Bytes
job_q-e_cp.sh
341 Bytes
job_q-e_initialization.sh
334 Bytes
gamma
V_2000au3
T_1000K
gamma_Li3PS4_1x1x1_GS.in
1.2 kB
gamma_Li3PS4_1x1x1_cp.in
1.2 kB
gamma_Li3PS4_1x1x1_initialization.in
1.3 kB
job_q-e_GS.sh
313 Bytes
job_q-e_cp.sh
340 Bytes
job_q-e_initialization.sh
336 Bytes
T_250K
gamma_Li3PS4_1x1x1_GS.in
1.2 kB
gamma_Li3PS4_1x1x1_cp.in
1.2 kB
gamma_Li3PS4_1x1x1_initialization.in
1.2 kB
job_q-e_GS.sh
313 Bytes
job_q-e_cp.sh
339 Bytes
job_q-e_initialization.sh
336 Bytes
T_500K
gamma_Li3PS4_1x1x1_GS.in
1.2 kB
gamma_Li3PS4_1x1x1_cp.in
1.2 kB
gamma_Li3PS4_1x1x1_initialization.in
1.2 kB
job_q-e_GS.sh
313 Bytes
job_q-e_cp.sh
339 Bytes
job_q-e_initialization.sh
336 Bytes
V_2100au3
T_1000K
cp2lammpstrj_raw.py
18.9 kB
gamma_Li3PS4_1x1x1_GS.in
1.2 kB
gamma_Li3PS4_1x1x1_cp.in
1.2 kB
gamma_Li3PS4_1x1x1_initialization.in
1.3 kB
job_q-e_GS.sh
313 Bytes
job_q-e_cp.sh
340 Bytes
job_q-e_initialization.sh
336 Bytes
run_cp2lammps.sh
121 Bytes
T_250K
cp2lammpstrj_raw.py
18.9 kB
gamma_Li3PS4_1x1x1_GS.in
1.2 kB
gamma_Li3PS4_1x1x1_cp.in
1.2 kB
gamma_Li3PS4_1x1x1_initialization.in
1.2 kB
gamma_Li3PS4_1x1x1_min_cryst.in
1.1 kB
job_q-e_GS.sh
313 Bytes
job_q-e_cp.sh
339 Bytes
job_q-e_initialization.sh
336 Bytes
run_cp2lammps.sh
121 Bytes
T_500K
cp2lammpstrj_raw.py
18.9 kB
gamma_Li3PS4_1x1x1_GS.in
1.2 kB
gamma_Li3PS4_1x1x1_cp.in
1.2 kB
gamma_Li3PS4_1x1x1_initialization.in
1.2 kB
job_q-e_GS.sh
313 Bytes
job_q-e_cp.sh
339 Bytes
job_q-e_initialization.sh
336 Bytes
run_cp2lammps.sh
121 Bytes
V_2230au3
T_1000K
gamma_Li3PS4_1x1x1_GS.in
1.2 kB
gamma_Li3PS4_1x1x1_cp.in
1.2 kB
gamma_Li3PS4_1x1x1_initialization.in
1.3 kB
job_q-e_GS.sh
313 Bytes
job_q-e_cp.sh
340 Bytes
job_q-e_initialization.sh
336 Bytes
T_250K
gamma_Li3PS4_1x1x1_GS.in
1.2 kB
gamma_Li3PS4_1x1x1_cp.in
1.2 kB
gamma_Li3PS4_1x1x1_initialization.in
1.2 kB
job_q-e_GS.sh
313 Bytes
job_q-e_cp.sh
339 Bytes
job_q-e_initialization.sh
336 Bytes
T_500K
gamma_Li3PS4_1x1x1_GS.in
1.2 kB
gamma_Li3PS4_1x1x1_cp.in
1.2 kB
gamma_Li3PS4_1x1x1_initialization.in
1.2 kB
job_q-e_GS.sh
313 Bytes
job_q-e_cp.sh
339 Bytes
job_q-e_initialization.sh
336 Bytes
pseudo
Li.pbesol-s-rrkjus_psl.0.2.1.UPF
563.1 kB
P.pbesol-nl-rrkjus_psl.1.0.0.UPF
902.4 kB
S.pbesol-nl-rrkjus_psl.1.0.0.UPF
906.9 kB
scf-calculations
PBEsol
beta-64atoms
beta-211-scf_1.in
4.1 kB
beta-211-scf_10.in
4.1 kB
beta-211-scf_11.in
4.1 kB
beta-211-scf_12.in
4.1 kB
beta-211-scf_13.in
4.1 kB
beta-211-scf_14.in
4.1 kB
beta-211-scf_15.in
4.1 kB
beta-211-scf_16.in
4.1 kB
beta-211-scf_17.in
4.1 kB
beta-211-scf_18.in
4.1 kB
beta-211-scf_19.in
4.1 kB
beta-211-scf_2.in
4.1 kB
beta-211-scf_20.in
4.1 kB
beta-211-scf_21.in
4.1 kB
beta-211-scf_22.in
4.1 kB
beta-211-scf_23.in
4.1 kB
beta-211-scf_24.in
4.1 kB
beta-211-scf_25.in
4.1 kB
beta-211-scf_26.in
4.1 kB
beta-211-scf_27.in
4.1 kB
beta-211-scf_28.in
4.1 kB
beta-211-scf_29.in
4.1 kB
beta-211-scf_3.in
4.1 kB
beta-211-scf_30.in
4.1 kB
beta-211-scf_31.in
4.1 kB
beta-211-scf_32.in
4.1 kB
beta-211-scf_33.in
4.1 kB
beta-211-scf_34.in
4.1 kB
beta-211-scf_35.in
4.1 kB
beta-211-scf_36.in
4.1 kB
beta-211-scf_37.in
4.1 kB
beta-211-scf_38.in
4.1 kB
beta-211-scf_39.in
4.1 kB
beta-211-scf_4.in
4.1 kB
beta-211-scf_40.in
4.1 kB
beta-211-scf_5.in
4.1 kB
beta-211-scf_6.in
4.1 kB
beta-211-scf_7.in
4.1 kB
beta-211-scf_8.in
4.1 kB
beta-211-scf_9.in
4.1 kB
job_1.sh
343 Bytes
job_10.sh
347 Bytes
job_11.sh
347 Bytes
job_12.sh
347 Bytes
job_13.sh
347 Bytes
job_14.sh
347 Bytes
job_15.sh
347 Bytes
job_16.sh
347 Bytes
job_17.sh
347 Bytes
job_18.sh
347 Bytes
job_19.sh
347 Bytes
job_2.sh
343 Bytes
job_20.sh
347 Bytes
job_21.sh
347 Bytes
job_22.sh
347 Bytes
job_23.sh
347 Bytes
job_24.sh
347 Bytes
job_25.sh
347 Bytes
job_26.sh
347 Bytes
job_27.sh
347 Bytes
job_28.sh
347 Bytes
job_29.sh
347 Bytes
job_3.sh
343 Bytes
job_30.sh
347 Bytes
job_31.sh
347 Bytes
job_32.sh
347 Bytes
job_33.sh
347 Bytes
job_34.sh
347 Bytes
job_35.sh
347 Bytes
job_36.sh
347 Bytes
job_37.sh
347 Bytes
job_38.sh
347 Bytes
job_39.sh
347 Bytes
job_4.sh
343 Bytes
job_40.sh
347 Bytes
job_5.sh
343 Bytes
job_6.sh
343 Bytes
job_7.sh
343 Bytes
job_8.sh
343 Bytes
job_9.sh
343 Bytes
pseudo
Li.pbesol-s-rrkjus_psl.0.2.1.UPF
563.1 kB
P.pbesol-nl-rrkjus_psl.1.0.0.UPF
902.4 kB
S.pbesol-nl-rrkjus_psl.1.0.0.UPF
906.9 kB
r2SCAN
LPS-80
INCAR
822 Bytes
KPOINTS
62 Bytes
POSCAR
2.2 kB
job_BTO-vasp.sh
406 Bytes
LPS-81
INCAR
822 Bytes
KPOINTS
62 Bytes
POSCAR
2.2 kB
job_BTO-vasp.sh
406 Bytes
LPS-82
INCAR
822 Bytes
KPOINTS
62 Bytes
POSCAR
2.2 kB
job_BTO-vasp.sh
406 Bytes
LPS-83
INCAR
822 Bytes
KPOINTS
62 Bytes
POSCAR
2.2 kB
job_BTO-vasp.sh
406 Bytes
LPS-84
INCAR
822 Bytes
KPOINTS
62 Bytes
POSCAR
2.2 kB
job_BTO-vasp.sh
406 Bytes
LPS-86
INCAR
822 Bytes
KPOINTS
62 Bytes
POSCAR
2.2 kB
job_BTO-vasp.sh
406 Bytes
LPS-87
INCAR
822 Bytes
KPOINTS
62 Bytes
POSCAR
2.2 kB
job_BTO-vasp.sh
406 Bytes
LPS-91
INCAR
822 Bytes
KPOINTS
62 Bytes
POSCAR
2.2 kB
job_BTO-vasp.sh
406 Bytes
LPS-92
INCAR
822 Bytes
KPOINTS
62 Bytes
LPS-93
INCAR
822 Bytes
KPOINTS
62 Bytes
POSCAR
2.2 kB
job_BTO-vasp.sh
406 Bytes
LPS-94
INCAR
822 Bytes
KPOINTS
62 Bytes
POSCAR
2.2 kB
job_BTO-vasp.sh
406 Bytes
LPS-95
INCAR
822 Bytes
KPOINTS
62 Bytes
POSCAR
2.2 kB
job_BTO-vasp.sh
406 Bytes
LPS-96
INCAR
822 Bytes
KPOINTS
62 Bytes
POSCAR
2.2 kB
job_BTO-vasp.sh
406 Bytes
LPS-98
INCAR
822 Bytes
KPOINTS
62 Bytes
POSCAR
2.2 kB
job_BTO-vasp.sh
406 Bytes
LPS-99
INCAR
822 Bytes
KPOINTS
62 Bytes
POSCAR
2.2 kB
job_BTO-vasp.sh
406 Bytes
Pseudopotentials
POTCAR
553.1 kB
r2SCAN-inputs
POSCAR
873 Bytes
job_BTO-vasp.sh
404 Bytes
MD-simulations
ML-PBE0
alpha-768atoms
input-structures
alpha_align_732.extxyz
41.6 kB
gamma_LPS_4x4x3.input
28.7 kB
input_NpT_0.xml
3.1 kB
input_NpT_1.xml
3.1 kB
input_NpT_10.xml
3.1 kB
input_NpT_11.xml
3.1 kB
input_NpT_12.xml
3.1 kB
input_NpT_13.xml
3.1 kB
input_NpT_14.xml
3.1 kB
input_NpT_15.xml
3.1 kB
input_NpT_16.xml
3.1 kB
input_NpT_17.xml
3.1 kB
input_NpT_18.xml
3.1 kB
input_NpT_19.xml
3.1 kB
input_NpT_2.xml
3.1 kB
input_NpT_20.xml
3.1 kB
input_NpT_21.xml
3.1 kB
input_NpT_22.xml
3.1 kB
input_NpT_23.xml
3.1 kB
input_NpT_24.xml
3.1 kB
input_NpT_25.xml
3.1 kB
input_NpT_26.xml
3.1 kB
input_NpT_27.xml
3.1 kB
input_NpT_3.xml
3.1 kB
input_NpT_4.xml
3.1 kB
input_NpT_5.xml
3.1 kB
input_NpT_6.xml
3.1 kB
input_NpT_7.xml
3.1 kB
input_NpT_8.xml
3.1 kB
input_NpT_9.xml
3.1 kB
ipi_base_0.in.lmp
354 Bytes
ipi_base_1.in.lmp
354 Bytes
ipi_base_10.in.lmp
354 Bytes
ipi_base_11.in.lmp
354 Bytes
ipi_base_12.in.lmp
354 Bytes
ipi_base_13.in.lmp
354 Bytes
ipi_base_14.in.lmp
354 Bytes
ipi_base_15.in.lmp
354 Bytes
ipi_base_16.in.lmp
354 Bytes
ipi_base_17.in.lmp
354 Bytes
ipi_base_18.in.lmp
354 Bytes
ipi_base_19.in.lmp
354 Bytes
ipi_base_2.in.lmp
354 Bytes
ipi_base_20.in.lmp
354 Bytes
ipi_base_21.in.lmp
354 Bytes
ipi_base_22.in.lmp
354 Bytes
ipi_base_23.in.lmp
354 Bytes
ipi_base_24.in.lmp
354 Bytes
ipi_base_25.in.lmp
354 Bytes
ipi_base_26.in.lmp
354 Bytes
ipi_base_27.in.lmp
354 Bytes
ipi_base_3.in.lmp
354 Bytes
ipi_base_4.in.lmp
354 Bytes
ipi_base_5.in.lmp
354 Bytes
ipi_base_6.in.lmp
354 Bytes
ipi_base_7.in.lmp
354 Bytes
ipi_base_8.in.lmp
354 Bytes
ipi_base_9.in.lmp
354 Bytes
ipi_hybrid_0.in.lmp
360 Bytes
ipi_hybrid_1.in.lmp
360 Bytes
ipi_hybrid_10.in.lmp
360 Bytes
ipi_hybrid_11.in.lmp
360 Bytes
ipi_hybrid_12.in.lmp
360 Bytes
ipi_hybrid_13.in.lmp
360 Bytes
ipi_hybrid_14.in.lmp
360 Bytes
ipi_hybrid_15.in.lmp
360 Bytes
ipi_hybrid_16.in.lmp
360 Bytes
ipi_hybrid_17.in.lmp
360 Bytes
ipi_hybrid_18.in.lmp
360 Bytes
ipi_hybrid_19.in.lmp
360 Bytes
ipi_hybrid_2.in.lmp
360 Bytes
ipi_hybrid_20.in.lmp
360 Bytes
ipi_hybrid_21.in.lmp
360 Bytes
ipi_hybrid_22.in.lmp
360 Bytes
ipi_hybrid_23.in.lmp
360 Bytes
ipi_hybrid_24.in.lmp
360 Bytes
ipi_hybrid_25.in.lmp
360 Bytes
ipi_hybrid_26.in.lmp
360 Bytes
ipi_hybrid_27.in.lmp
360 Bytes
ipi_hybrid_3.in.lmp
360 Bytes
ipi_hybrid_4.in.lmp
360 Bytes
ipi_hybrid_5.in.lmp
360 Bytes
ipi_hybrid_6.in.lmp
360 Bytes
ipi_hybrid_7.in.lmp
360 Bytes
ipi_hybrid_8.in.lmp
360 Bytes
ipi_hybrid_9.in.lmp
360 Bytes
job_NpT_0.sh
1.2 kB
job_NpT_1.sh
1.2 kB
job_NpT_10.sh
1.2 kB
job_NpT_11.sh
1.2 kB
job_NpT_12.sh
1.2 kB
job_NpT_13.sh
1.2 kB
job_NpT_14.sh
1.2 kB
job_NpT_15.sh
1.2 kB
job_NpT_16.sh
1.2 kB
job_NpT_17.sh
1.2 kB
job_NpT_18.sh
1.2 kB
job_NpT_19.sh
1.2 kB
job_NpT_2.sh
1.2 kB
job_NpT_20.sh
1.2 kB
job_NpT_21.sh
1.2 kB
job_NpT_22.sh
1.2 kB
job_NpT_23.sh
1.2 kB
job_NpT_24.sh
1.2 kB
job_NpT_25.sh
1.2 kB
job_NpT_26.sh
1.2 kB
job_NpT_27.sh
1.2 kB
job_NpT_3.sh
1.2 kB
job_NpT_4.sh
1.2 kB
job_NpT_5.sh
1.2 kB
job_NpT_6.sh
1.2 kB
job_NpT_7.sh
1.2 kB
job_NpT_8.sh
1.2 kB
job_NpT_9.sh
1.2 kB
beta-768atoms
input-structures
beta_align_732.xyz
48.5 kB
gamma_LPS_4x4x3.input
28.7 kB
input_NpT_0.xml
3.1 kB
input_NpT_1.xml
3.1 kB
input_NpT_10.xml
3.1 kB
input_NpT_11.xml
3.1 kB
input_NpT_12.xml
3.1 kB
input_NpT_13.xml
3.1 kB
input_NpT_14.xml
3.1 kB
input_NpT_15.xml
3.1 kB
input_NpT_16.xml
3.1 kB
input_NpT_17.xml
3.1 kB
input_NpT_18.xml
3.1 kB
input_NpT_19.xml
3.1 kB
input_NpT_2.xml
3.1 kB
input_NpT_20.xml
3.1 kB
input_NpT_21.xml
3.1 kB
input_NpT_22.xml
3.1 kB
input_NpT_23.xml
3.1 kB
input_NpT_24.xml
3.1 kB
input_NpT_25.xml
3.1 kB
input_NpT_26.xml
3.1 kB
input_NpT_27.xml
3.1 kB
input_NpT_3.xml
3.1 kB
input_NpT_4.xml
3.1 kB
input_NpT_5.xml
3.1 kB
input_NpT_6.xml
3.1 kB
input_NpT_7.xml
3.1 kB
input_NpT_8.xml
3.1 kB
input_NpT_9.xml
3.1 kB
ipi_base_0.in.lmp
354 Bytes
ipi_base_1.in.lmp
354 Bytes
ipi_base_10.in.lmp
354 Bytes
ipi_base_11.in.lmp
354 Bytes
ipi_base_12.in.lmp
354 Bytes
ipi_base_13.in.lmp
354 Bytes
ipi_base_14.in.lmp
354 Bytes
ipi_base_15.in.lmp
354 Bytes
ipi_base_16.in.lmp
354 Bytes
ipi_base_17.in.lmp
354 Bytes
ipi_base_18.in.lmp
354 Bytes
ipi_base_19.in.lmp
354 Bytes
ipi_base_2.in.lmp
354 Bytes
ipi_base_20.in.lmp
354 Bytes
ipi_base_21.in.lmp
354 Bytes
ipi_base_22.in.lmp
354 Bytes
ipi_base_23.in.lmp
354 Bytes
ipi_base_24.in.lmp
354 Bytes
ipi_base_25.in.lmp
354 Bytes
ipi_base_26.in.lmp
354 Bytes
ipi_base_27.in.lmp
354 Bytes
ipi_base_3.in.lmp
354 Bytes
ipi_base_4.in.lmp
354 Bytes
ipi_base_5.in.lmp
354 Bytes
ipi_base_6.in.lmp
354 Bytes
ipi_base_7.in.lmp
354 Bytes
ipi_base_8.in.lmp
354 Bytes
ipi_base_9.in.lmp
354 Bytes
ipi_hybrid_0.in.lmp
360 Bytes
ipi_hybrid_1.in.lmp
360 Bytes
ipi_hybrid_10.in.lmp
360 Bytes
ipi_hybrid_11.in.lmp
360 Bytes
ipi_hybrid_12.in.lmp
360 Bytes
ipi_hybrid_13.in.lmp
360 Bytes
ipi_hybrid_14.in.lmp
360 Bytes
ipi_hybrid_15.in.lmp
360 Bytes
ipi_hybrid_16.in.lmp
360 Bytes
ipi_hybrid_17.in.lmp
360 Bytes
ipi_hybrid_18.in.lmp
360 Bytes
ipi_hybrid_19.in.lmp
360 Bytes
ipi_hybrid_2.in.lmp
360 Bytes
ipi_hybrid_20.in.lmp
360 Bytes
ipi_hybrid_21.in.lmp
360 Bytes
ipi_hybrid_22.in.lmp
360 Bytes
ipi_hybrid_23.in.lmp
360 Bytes
ipi_hybrid_24.in.lmp
360 Bytes
ipi_hybrid_25.in.lmp
360 Bytes
ipi_hybrid_26.in.lmp
360 Bytes
ipi_hybrid_27.in.lmp
360 Bytes
ipi_hybrid_3.in.lmp
360 Bytes
ipi_hybrid_4.in.lmp
360 Bytes
ipi_hybrid_5.in.lmp
360 Bytes
ipi_hybrid_6.in.lmp
360 Bytes
ipi_hybrid_7.in.lmp
360 Bytes
ipi_hybrid_8.in.lmp
360 Bytes
ipi_hybrid_9.in.lmp
360 Bytes
job_NpT_0.sh
1.0 kB
job_NpT_1.sh
1.1 kB
job_NpT_10.sh
1.0 kB
job_NpT_11.sh
1.0 kB
job_NpT_12.sh
1.0 kB
job_NpT_13.sh
1.0 kB
job_NpT_14.sh
1.0 kB
job_NpT_15.sh
1.0 kB
job_NpT_16.sh
1.0 kB
job_NpT_17.sh
1.0 kB
job_NpT_18.sh
1.0 kB
job_NpT_19.sh
1.0 kB
job_NpT_2.sh
1.0 kB
job_NpT_20.sh
1.0 kB
job_NpT_21.sh
1.1 kB
job_NpT_22.sh
1.1 kB
job_NpT_23.sh
1.1 kB
job_NpT_24.sh
1.1 kB
job_NpT_25.sh
1.1 kB
job_NpT_26.sh
1.1 kB
job_NpT_27.sh
1.1 kB
job_NpT_3.sh
1.0 kB
job_NpT_4.sh
1.0 kB
job_NpT_5.sh
1.0 kB
job_NpT_6.sh
1.0 kB
job_NpT_7.sh
1.0 kB
job_NpT_8.sh
1.0 kB
job_NpT_9.sh
1.0 kB
gamma-768atoms
input-structures
gamma_LPS_4x4x3.input
28.7 kB
gamma_align_732.extxyz
48.8 kB
input_NpT_0.xml
3.1 kB
input_NpT_1.xml
3.1 kB
input_NpT_10.xml
3.1 kB
input_NpT_11.xml
3.1 kB
input_NpT_12.xml
3.1 kB
input_NpT_13.xml
3.1 kB
input_NpT_14.xml
3.1 kB
input_NpT_15.xml
3.1 kB
input_NpT_16.xml
3.1 kB
input_NpT_17.xml
3.1 kB
input_NpT_18.xml
3.1 kB
input_NpT_19.xml
3.1 kB
input_NpT_2.xml
3.1 kB
input_NpT_20.xml
3.1 kB
input_NpT_21.xml
3.1 kB
input_NpT_22.xml
3.1 kB
input_NpT_23.xml
3.1 kB
input_NpT_24.xml
3.1 kB
input_NpT_25.xml
3.1 kB
input_NpT_26.xml
3.1 kB
input_NpT_27.xml
3.1 kB
input_NpT_3.xml
3.1 kB
input_NpT_4.xml
3.1 kB
input_NpT_5.xml
3.1 kB
input_NpT_6.xml
3.1 kB
input_NpT_7.xml
3.1 kB
input_NpT_8.xml
3.1 kB
input_NpT_9.xml
3.1 kB
ipi_base_0.in.lmp
354 Bytes
ipi_base_1.in.lmp
354 Bytes
ipi_base_10.in.lmp
354 Bytes
ipi_base_11.in.lmp
354 Bytes
ipi_base_12.in.lmp
354 Bytes
ipi_base_13.in.lmp
354 Bytes
ipi_base_14.in.lmp
354 Bytes
ipi_base_15.in.lmp
354 Bytes
ipi_base_16.in.lmp
354 Bytes
ipi_base_17.in.lmp
354 Bytes
ipi_base_18.in.lmp
354 Bytes
ipi_base_19.in.lmp
354 Bytes
ipi_base_2.in.lmp
354 Bytes
ipi_base_20.in.lmp
354 Bytes
ipi_base_21.in.lmp
354 Bytes
ipi_base_22.in.lmp
354 Bytes
ipi_base_23.in.lmp
354 Bytes
ipi_base_24.in.lmp
354 Bytes
ipi_base_25.in.lmp
354 Bytes
ipi_base_26.in.lmp
354 Bytes
ipi_base_27.in.lmp
354 Bytes
ipi_base_3.in.lmp
354 Bytes
ipi_base_4.in.lmp
354 Bytes
ipi_base_5.in.lmp
354 Bytes
ipi_base_6.in.lmp
354 Bytes
ipi_base_7.in.lmp
354 Bytes
ipi_base_8.in.lmp
354 Bytes
ipi_base_9.in.lmp
354 Bytes
ipi_hybrid_0.in.lmp
360 Bytes
ipi_hybrid_1.in.lmp
360 Bytes
ipi_hybrid_10.in.lmp
360 Bytes
ipi_hybrid_11.in.lmp
360 Bytes
ipi_hybrid_12.in.lmp
360 Bytes
ipi_hybrid_13.in.lmp
360 Bytes
ipi_hybrid_14.in.lmp
360 Bytes
ipi_hybrid_15.in.lmp
360 Bytes
ipi_hybrid_16.in.lmp
360 Bytes
ipi_hybrid_17.in.lmp
360 Bytes
ipi_hybrid_18.in.lmp
360 Bytes
ipi_hybrid_19.in.lmp
360 Bytes
ipi_hybrid_2.in.lmp
360 Bytes
ipi_hybrid_20.in.lmp
360 Bytes
ipi_hybrid_21.in.lmp
360 Bytes
ipi_hybrid_22.in.lmp
360 Bytes
ipi_hybrid_23.in.lmp
360 Bytes
ipi_hybrid_24.in.lmp
360 Bytes
ipi_hybrid_25.in.lmp
360 Bytes
ipi_hybrid_26.in.lmp
360 Bytes
ipi_hybrid_27.in.lmp
360 Bytes
ipi_hybrid_3.in.lmp
360 Bytes
ipi_hybrid_4.in.lmp
360 Bytes
ipi_hybrid_5.in.lmp
360 Bytes
ipi_hybrid_6.in.lmp
360 Bytes
ipi_hybrid_7.in.lmp
360 Bytes
ipi_hybrid_8.in.lmp
360 Bytes
ipi_hybrid_9.in.lmp
360 Bytes
job_NpT_0.sh
1.2 kB
job_NpT_1.sh
1.1 kB
job_NpT_10.sh
1.2 kB
job_NpT_11.sh
1.2 kB
job_NpT_12.sh
1.2 kB
job_NpT_13.sh
1.2 kB
job_NpT_14.sh
1.2 kB
job_NpT_15.sh
1.2 kB
job_NpT_16.sh
1.2 kB
job_NpT_17.sh
1.2 kB
job_NpT_18.sh
1.2 kB
job_NpT_19.sh
1.2 kB
job_NpT_2.sh
1.2 kB
job_NpT_20.sh
1.2 kB
job_NpT_21.sh
1.2 kB
job_NpT_22.sh
1.2 kB
job_NpT_23.sh
1.2 kB
job_NpT_24.sh
1.2 kB
job_NpT_25.sh
1.2 kB
job_NpT_26.sh
1.2 kB
job_NpT_27.sh
1.2 kB
job_NpT_3.sh
1.2 kB
job_NpT_4.sh
1.2 kB
job_NpT_5.sh
1.2 kB
job_NpT_6.sh
1.2 kB
job_NpT_7.sh
1.2 kB
job_NpT_8.sh
1.2 kB
job_NpT_9.sh
1.2 kB
ML-PBEsol
alpha-768atoms
input-structures
alpha_align_732.extxyz
41.6 kB
gamma_LPS_4x4x3.input
28.7 kB
input_NpT_0.xml
2.8 kB
input_NpT_1.xml
2.8 kB
input_NpT_10.xml
2.8 kB
input_NpT_11.xml
2.8 kB
input_NpT_12.xml
2.8 kB
input_NpT_13.xml
2.8 kB
input_NpT_14.xml
2.8 kB
input_NpT_15.xml
2.8 kB
input_NpT_16.xml
2.8 kB
input_NpT_17.xml
2.8 kB
input_NpT_18.xml
2.8 kB
input_NpT_19.xml
2.8 kB
input_NpT_2.xml
2.8 kB
input_NpT_20.xml
2.8 kB
input_NpT_21.xml
2.8 kB
input_NpT_22.xml
2.8 kB
input_NpT_23.xml
2.8 kB
input_NpT_24.xml
2.8 kB
input_NpT_25.xml
2.8 kB
input_NpT_26.xml
2.8 kB
input_NpT_27.xml
2.8 kB
input_NpT_3.xml
2.8 kB
input_NpT_4.xml
2.8 kB
input_NpT_5.xml
2.8 kB
input_NpT_6.xml
2.8 kB
input_NpT_7.xml
2.8 kB
input_NpT_8.xml
2.8 kB
input_NpT_9.xml
2.8 kB
ipi_0.in.lmp
347 Bytes
ipi_1.in.lmp
347 Bytes
ipi_10.in.lmp
348 Bytes
ipi_11.in.lmp
348 Bytes
ipi_12.in.lmp
348 Bytes
ipi_13.in.lmp
348 Bytes
ipi_14.in.lmp
350 Bytes
ipi_15.in.lmp
350 Bytes
ipi_16.in.lmp
348 Bytes
ipi_17.in.lmp
350 Bytes
ipi_18.in.lmp
350 Bytes
ipi_19.in.lmp
350 Bytes
ipi_2.in.lmp
347 Bytes
ipi_20.in.lmp
350 Bytes
ipi_21.in.lmp
353 Bytes
ipi_22.in.lmp
353 Bytes
ipi_23.in.lmp
353 Bytes
ipi_24.in.lmp
353 Bytes
ipi_25.in.lmp
353 Bytes
ipi_26.in.lmp
353 Bytes
ipi_27.in.lmp
353 Bytes
ipi_3.in.lmp
347 Bytes
ipi_4.in.lmp
347 Bytes
ipi_5.in.lmp
347 Bytes
ipi_6.in.lmp
347 Bytes
ipi_7.in.lmp
347 Bytes
ipi_8.in.lmp
347 Bytes
ipi_9.in.lmp
347 Bytes
job_NpT_0.sh
541 Bytes
job_NpT_1.sh
529 Bytes
job_NpT_10.sh
531 Bytes
job_NpT_11.sh
531 Bytes
job_NpT_12.sh
531 Bytes
job_NpT_13.sh
531 Bytes
job_NpT_14.sh
953 Bytes
job_NpT_15.sh
953 Bytes
job_NpT_16.sh
531 Bytes
job_NpT_17.sh
953 Bytes
job_NpT_18.sh
953 Bytes
job_NpT_19.sh
953 Bytes
job_NpT_2.sh
529 Bytes
job_NpT_20.sh
953 Bytes
job_NpT_21.sh
953 Bytes
job_NpT_22.sh
953 Bytes
job_NpT_23.sh
953 Bytes
job_NpT_24.sh
953 Bytes
job_NpT_25.sh
953 Bytes
job_NpT_26.sh
953 Bytes
job_NpT_27.sh
953 Bytes
job_NpT_3.sh
529 Bytes
job_NpT_4.sh
529 Bytes
job_NpT_5.sh
529 Bytes
job_NpT_6.sh
529 Bytes
job_NpT_7.sh
529 Bytes
job_NpT_8.sh
529 Bytes
job_NpT_9.sh
529 Bytes
beta-768atoms
input-structures
beta_align_732.xyz
48.5 kB
gamma_LPS_4x4x3.input
28.7 kB
input_NpT_0.xml
2.8 kB
input_NpT_1.xml
2.8 kB
input_NpT_10.xml
2.8 kB
input_NpT_11.xml
2.8 kB
input_NpT_12.xml
2.8 kB
input_NpT_13.xml
2.8 kB
input_NpT_14.xml
2.8 kB
input_NpT_15.xml
2.8 kB
input_NpT_16.xml
2.8 kB
input_NpT_17.xml
2.8 kB
input_NpT_18.xml
2.8 kB
input_NpT_19.xml
2.8 kB
input_NpT_2.xml
2.8 kB
input_NpT_20.xml
2.8 kB
input_NpT_21.xml
2.8 kB
input_NpT_22.xml
2.8 kB
input_NpT_23.xml
2.8 kB
input_NpT_24.xml
2.8 kB
input_NpT_25.xml
2.8 kB
input_NpT_26.xml
2.8 kB
input_NpT_27.xml
2.8 kB
input_NpT_3.xml
2.8 kB
input_NpT_4.xml
2.8 kB
input_NpT_5.xml
2.8 kB
input_NpT_6.xml
2.8 kB
input_NpT_7.xml
2.8 kB
input_NpT_8.xml
2.8 kB
input_NpT_9.xml
2.8 kB
ipi_0.in.lmp
351 Bytes
ipi_1.in.lmp
351 Bytes
ipi_10.in.lmp
351 Bytes
ipi_11.in.lmp
351 Bytes
ipi_12.in.lmp
351 Bytes
ipi_13.in.lmp
351 Bytes
ipi_14.in.lmp
351 Bytes
ipi_15.in.lmp
351 Bytes
ipi_16.in.lmp
351 Bytes
ipi_17.in.lmp
351 Bytes
ipi_18.in.lmp
351 Bytes
ipi_19.in.lmp
351 Bytes
ipi_2.in.lmp
351 Bytes
ipi_20.in.lmp
351 Bytes
ipi_21.in.lmp
350 Bytes
ipi_22.in.lmp
350 Bytes
ipi_23.in.lmp
350 Bytes
ipi_24.in.lmp
350 Bytes
ipi_25.in.lmp
350 Bytes
ipi_26.in.lmp
350 Bytes
ipi_27.in.lmp
350 Bytes
ipi_3.in.lmp
351 Bytes
ipi_4.in.lmp
351 Bytes
ipi_5.in.lmp
351 Bytes
ipi_6.in.lmp
351 Bytes
ipi_7.in.lmp
351 Bytes
ipi_8.in.lmp
351 Bytes
ipi_9.in.lmp
351 Bytes
job_NpT_0.sh
951 Bytes
job_NpT_1.sh
951 Bytes
job_NpT_10.sh
953 Bytes
job_NpT_11.sh
953 Bytes
job_NpT_12.sh
953 Bytes
job_NpT_13.sh
953 Bytes
job_NpT_14.sh
953 Bytes
job_NpT_15.sh
953 Bytes
job_NpT_16.sh
953 Bytes
job_NpT_17.sh
953 Bytes
job_NpT_18.sh
953 Bytes
job_NpT_19.sh
953 Bytes
job_NpT_2.sh
951 Bytes
job_NpT_20.sh
953 Bytes
job_NpT_21.sh
953 Bytes
job_NpT_22.sh
953 Bytes
job_NpT_23.sh
953 Bytes
job_NpT_24.sh
953 Bytes
job_NpT_25.sh
953 Bytes
job_NpT_26.sh
953 Bytes
job_NpT_27.sh
953 Bytes
job_NpT_3.sh
951 Bytes
job_NpT_4.sh
951 Bytes
job_NpT_5.sh
951 Bytes
job_NpT_6.sh
951 Bytes
job_NpT_7.sh
951 Bytes
job_NpT_8.sh
951 Bytes
job_NpT_9.sh
951 Bytes
gamma-768atoms
input-structures
gamma_LPS_4x4x3.input
28.7 kB
gamma_align_732.extxyz
48.8 kB
input_NpT_0.xml
2.8 kB
input_NpT_1.xml
2.8 kB
input_NpT_10.xml
2.8 kB
input_NpT_11.xml
2.8 kB
input_NpT_12.xml
2.8 kB
input_NpT_13.xml
2.8 kB
input_NpT_14.xml
2.8 kB
input_NpT_15.xml
2.8 kB
input_NpT_16.xml
2.8 kB
input_NpT_17.xml
2.8 kB
input_NpT_18.xml
2.8 kB
input_NpT_19.xml
2.8 kB
input_NpT_2.xml
2.8 kB
input_NpT_20.xml
2.8 kB
input_NpT_21.xml
2.8 kB
input_NpT_22.xml
2.8 kB
input_NpT_23.xml
2.8 kB
input_NpT_24.xml
2.8 kB
input_NpT_25.xml
2.8 kB
input_NpT_26.xml
2.8 kB
input_NpT_27.xml
2.8 kB
input_NpT_3.xml
2.8 kB
input_NpT_4.xml
2.8 kB
input_NpT_5.xml
2.8 kB
input_NpT_6.xml
2.8 kB
input_NpT_7.xml
2.8 kB
input_NpT_8.xml
2.8 kB
input_NpT_9.xml
2.8 kB
ipi_0.in.lmp
350 Bytes
ipi_1.in.lmp
350 Bytes
ipi_10.in.lmp
351 Bytes
ipi_11.in.lmp
351 Bytes
ipi_12.in.lmp
351 Bytes
ipi_13.in.lmp
351 Bytes
ipi_14.in.lmp
351 Bytes
ipi_15.in.lmp
351 Bytes
ipi_16.in.lmp
351 Bytes
ipi_17.in.lmp
351 Bytes
ipi_18.in.lmp
351 Bytes
ipi_19.in.lmp
351 Bytes
ipi_2.in.lmp
350 Bytes
ipi_20.in.lmp
351 Bytes
ipi_21.in.lmp
353 Bytes
ipi_22.in.lmp
353 Bytes
ipi_23.in.lmp
353 Bytes
ipi_24.in.lmp
353 Bytes
ipi_25.in.lmp
353 Bytes
ipi_26.in.lmp
353 Bytes
ipi_27.in.lmp
353 Bytes
ipi_3.in.lmp
350 Bytes
ipi_4.in.lmp
350 Bytes
ipi_5.in.lmp
350 Bytes
ipi_6.in.lmp
350 Bytes
ipi_7.in.lmp
350 Bytes
ipi_8.in.lmp
350 Bytes
ipi_9.in.lmp
350 Bytes
job_NpT_0.sh
548 Bytes
job_NpT_1.sh
548 Bytes
job_NpT_10.sh
550 Bytes
job_NpT_11.sh
550 Bytes
job_NpT_12.sh
550 Bytes
job_NpT_13.sh
550 Bytes
job_NpT_14.sh
550 Bytes
job_NpT_15.sh
550 Bytes
job_NpT_16.sh
550 Bytes
job_NpT_17.sh
550 Bytes
job_NpT_18.sh
550 Bytes
job_NpT_19.sh
550 Bytes
job_NpT_2.sh
548 Bytes
job_NpT_20.sh
550 Bytes
job_NpT_21.sh
953 Bytes
job_NpT_22.sh
953 Bytes
job_NpT_23.sh
953 Bytes
job_NpT_24.sh
953 Bytes
job_NpT_25.sh
953 Bytes
job_NpT_26.sh
953 Bytes
job_NpT_27.sh
953 Bytes
job_NpT_3.sh
548 Bytes
job_NpT_4.sh
548 Bytes
job_NpT_5.sh
548 Bytes
job_NpT_6.sh
548 Bytes
job_NpT_7.sh
548 Bytes
job_NpT_8.sh
548 Bytes
job_NpT_9.sh
548 Bytes
ML-models
ML-PBE0
LiPS_model-PBEsol-stable.json
115.0 MB
model-PBE0-PBEsol-40-20-20.json
127.8 MB
ML-PBEsol
LiPS_model-PBEsol-stable.json
115.0 MB
ML-r2SCAN
LiPS_model-PBEsol-stable.json
115.0 MB
model-SCAN-PBEsol-40-0-0.json
127.9 MB
README
2.2 kB
notebooks-and-scripts
MSD-P-atoms.py
2.5 kB
README
1.2 kB
angles.py
7.3 kB
get_current_segment.py
1.8 kB
get_rotational_current.py
6.9 kB
raw-data-4-figures
Fig2-Parity
PBEsol_parity_force.dat
455.3 kB
README
127 Bytes
r2PBE0_parity_force.dat
176.2 kB
r2SCAN_parity_force.dat
178.8 kB
Fig3-Bands
PBE0
bands.dat
742.8 kB
dos.dat
455.4 kB
q_points
7.5 kB
PBEsol
bands.dat
5.1 MB
dos.dat
303.8 kB
q_points
45.0 kB
README
288 Bytes
r2SCAN
bands.dat
720.3 kB
dos.dat
455.4 kB
q_points
7.5 kB
Fig4-CVs
CVsalpha.npy
33.7 kB
CVsbeta.npy
18.1 kB
CVsgamma.npy
38.0 kB
CVsgammavaryingT.npz
69.0 kB
README
713 Bytes
Temperatures.npy
152 Bytes
Fig6-rotations
README
649 Bytes
Tempsrot.npy
152 Bytes
theta725K.npz
133.1 kB
theta750K.npz
177.7 kB
theta900K.npz
133.5 kB
Fig7-transitions-Cp
Cp-PBE0.npy
776 Bytes
Cp-PBEsol.npy
776 Bytes
Cp-r2SCAN.npy
776 Bytes
Cp_PBE0.npy
728 Bytes
Cp_PBEsol.npy
728 Bytes
Cp_r2SCAN.npy
728 Bytes
DP_PBE0.npy
248 Bytes
DP_PBEsol.npy
248 Bytes
DP_r2SCAN.npy
248 Bytes
Domega_PBE0.npy
488 Bytes
Domega_PBEsol.npy
488 Bytes
Domega_r2SCAN.npy
488 Bytes
README
752 Bytes
angles_PBE0.npy
728 Bytes
angles_PBEsol.npy
728 Bytes
angles_r2SCAN.npy
728 Bytes
Fig8-elec-conductivity
GKcond_alpha_PBE0.txt
2.1 kB
GKcond_alpha_PBEsol.txt
2.1 kB
GKcond_alpha_r2SCAN.txt
2.1 kB
GKcond_beta_PBE0.txt
2.1 kB
GKcond_beta_PBEsol.txt
2.1 kB
GKcond_beta_r2SCAN.txt
2.1 kB
GKcond_gamma_PBE0.txt
2.1 kB
GKcond_gamma_PBEsol.txt
2.1 kB
GKcond_gamma_r2SCAN.txt
2.1 kB
NEcond_alpha_PBE0.txt
2.1 kB
NEcond_alpha_PBEsol.txt
2.1 kB
NEcond_alpha_r2SCAN.txt
2.1 kB
NEcond_beta_PBE0.txt
2.1 kB
NEcond_beta_PBEsol.txt
2.1 kB
NEcond_beta_r2SCAN.txt
2.1 kB
NEcond_gamma_PBE0.txt
2.1 kB
NEcond_gamma_PBEsol.txt
2.1 kB
NEcond_gamma_r2SCAN.txt
2.1 kB
README
554 Bytes
Fig9-SpatialCorrelation
IntCrossCorr-LiLi.data
6.1 kB
IntCrossCorr-LiP.data
6.1 kB
IntCrossCorr-LiS.data
6.2 kB
RDF-LiLi.data
11.3 kB
RDF-LiP.data
11.3 kB
RDF-LiS.data
22.5 kB
README
380 Bytes
FigS1-learning-curves
PBE0
RMSE_energy.dat
240 Bytes
RMSE_force.dat
240 Bytes
PBEsol
RMSE_energy.dat
290 Bytes
RMSE_force.dat
290 Bytes
README
380 Bytes
r2SCAN
RMSE_energy.dat
240 Bytes
RMSE_force.dat
240 Bytes
FigS10-sigma-breakdown
README
602 Bytes
sigmaLiS.dat
60.2 kB
sigmatotal.dat
60.1 kB
FigS2-Bands
PBE0
bands.dat
371.4 kB
dos.dat
455.4 kB
q_points
7.5 kB
PBEsol
bands.dat
4.2 MB
dos.dat
253.8 kB
q_points
45.0 kB
README
282 Bytes
r2SCAN
bands.dat
363.9 kB
dos.dat
455.4 kB
q_points
7.5 kB
FigS3-CVs-heatquench
CVs_heatquench.npy
32.1 kB
README
532 Bytes
FigS4-temp-profile
README
303 Bytes
Temp_MD.npy
1.6 MB
Temp_target.npy
1.6 MB
FigS5-CVs-planes
CVs_planes-gamma.npy
1.4 MB
README
507 Bytes
FigS6-rdfs
README
479 Bytes
rdf_mean_PP.npy
3.3 kB
rdf_mean_PS.npy
3.3 kB
rdf_std_PP.npy
3.3 kB
rdf_std_PS.npy
3.3 kB
FigS9-MSD-750K
MSD-Li-750K.txt
1.0 MB
README
381 Bytes
training-sets
PBE0_final_dataset.extxyz
2.6 MB
PBEsol_final_dataset.extxyz
9.2 MB
r2SCAN_final_dataset.extxyz
2.6 MB