# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3b4dcf66-ef5c-413f-a608-ca99e005dd70/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Li3SbS3 / P2_1/c (14) / materials id 775806](https://mdr.nims.go.jp/datasets/763412ec-313e-4556-ba4e-fc6e1598a38e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Li Sb S   1.0     8.1976544100000002    0.0000000000000000   -0.4143023900000000     0.0000000000000000   10.3412714099999992    0.0000000000000000    -1.0302997500000000    0.0000000000000000   13.3150066900000006 Li Sb S  24   8  24Direct   0.5823416200000000  0.9508895600000000  0.9048352300000000   0.5823416200000000  0.5491104400000000  0.4048352300000000   0.7351367200000001  0.1197246000000000  0.7095843700000000   0.7351367200000001  0.3802754000000000  0.2095843700000000   0.6073225099999999  0.5715527499999999  0.9106922800000000   0.6073225099999999  0.9284472500000001  0.4106922800000000   0.7682565800000000  0.4028268100000000  0.6992005100000001   0.7682565800000000  0.0971731900000000  0.1992005100000000   0.9156830300000000  0.8839840600000000  0.9998897400000000   0.9156830300000000  0.6160159400000000  0.4998897400000000   0.8997442100000000  0.0201240100000000  0.5625461600000000   0.8997442100000000  0.4798759900000000  0.0625461600000000   0.1002557900000000  0.5201240100000000  0.9374538400000000   0.1002557900000000  0.9798759900000000  0.4374538400000000   0.0843169700000000  0.3839840600000000  0.5001102600000000   0.0843169700000000  0.1160159400000000  0.0001102600000000   0.2317434200000000  0.9028268100000000  0.8007994899999999   0.2317434200000000  0.5971731900000000  0.3007994900000000   0.3926774900000000  0.0715527500000000  0.5893077200000000   0.3926774900000000  0.4284472500000000  0.0893077200000000   0.2648632800000000  0.6197246000000001  0.7904156300000000   0.2648632800000000  0.8802754000000000  0.2904156300000000   0.4176583800000000  0.4508895600000000  0.5951647700000000   0.4176583800000000  0.0491104400000000  0.0951647700000000   0.7129647600000000  0.2470917500000000  0.9536370800000000   0.7129647600000000  0.2529082500000000  0.4536370800000000   0.7364000200000000  0.7601621400000000  0.7092285899999999   0.7364000200000000  0.7398378600000000  0.2092285900000000   0.2635999800000000  0.2601621400000000  0.7907714100000001   0.2635999800000000  0.2398378600000000  0.2907714100000000   0.2870352400000000  0.7470917500000001  0.5463629200000000   0.2870352400000000  0.7529082499999999  0.0463629200000000   0.5049036499999999  0.7583638699999999  0.8089303800000001   0.5049036499999999  0.7416361300000001  0.3089303800000000   0.6450180100000000  0.9402493100000000  0.5972667199999999   0.6450180100000000  0.5597506900000000  0.0972667200000000   0.6697506799999999  0.5805357700000000  0.5899417800000000   0.6697506799999999  0.9194642300000000  0.0899417800000000   0.8426098399999999  0.0618992700000000  0.8766560900000000   0.8383907500000000  0.4347406300000000  0.8771408900000000   0.8426098399999999  0.4381007300000000  0.3766560900000000   0.8383907500000000  0.0652593700000000  0.3771408900000000   0.9163568000000000  0.2469379000000000  0.6072420900000000   0.9163568000000000  0.2530621000000000  0.1072420900000000   0.0836432000000000  0.7469379000000000  0.8927579100000000   0.0836432000000000  0.7530621000000000  0.3927579100000000   0.1616092500000000  0.9347406300000000  0.6228591100000000   0.1573901600000000  0.5618992700000001  0.6233439100000000   0.1616092500000000  0.5652593699999999  0.1228591100000000   0.1573901600000000  0.9381007300000000  0.1233439100000000   0.3302493200000000  0.0805357700000000  0.9100582200000000   0.3302493200000000  0.4194642300000000  0.4100582200000000   0.3549819900000000  0.4402493100000000  0.9027332800000000   0.3549819900000000  0.0597506900000000  0.4027332800000000   0.4950963500000000  0.2583638700000000  0.6910696199999999   0.4950963500000000  0.2416361300000000  0.1910696200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000