# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6e05745a-b0f3-4d2a-a74d-25d3df938614/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 La(ErS2)3 / P2_1/m (11) / materials id 973441](https://mdr.nims.go.jp/datasets/e32142b1-41ee-4eb3-aa10-46624e3f8d46)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  36</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  72</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 = 336.295700     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell La Er S   1.0    10.8826340600000009    0.0000000000000000   -0.0238042400000000     0.0000000000000000    3.9340331900000001    0.0000000000000000    -3.6071561200000000    0.0000000000000000   10.5840275599999991 La Er S   2   6  12Direct   0.4479653900000000  0.2500000000000000  0.8036651200000000   0.5520346100000000  0.7500000000000000  0.1963348800000000   0.1787883500000000  0.7500000000000000  0.0005664900000000   0.0537978800000000  0.2500000000000000  0.6665504200000000   0.9462021200000000  0.7500000000000000  0.3334495800000000   0.3397981900000000  0.2500000000000000  0.4122547500000000   0.6602018100000000  0.7500000000000000  0.5877452500000000   0.8212116500000000  0.2500000000000000  0.9994335100000000   0.1083989900000000  0.2500000000000000  0.4454170000000000   0.8916010100000000  0.7500000000000000  0.5545830000000000   0.6979684900000001  0.2500000000000000  0.7491093400000000   0.3020315100000000  0.7500000000000000  0.2508906600000000   0.0190239500000000  0.2500000000000000  0.8880449100000000   0.9809760500000000  0.7500000000000000  0.1119550900000000   0.3778316600000000  0.2500000000000000  0.0363523500000000   0.6221683400000000  0.7500000000000000  0.9636476500000000   0.7698300800000000  0.2500000000000000  0.2299888900000000   0.2301699200000000  0.7500000000000000  0.7700111100000000   0.5839404699999999  0.2500000000000000  0.4079061600000000   0.4160595300000000  0.7500000000000000  0.5920938400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     5     2 0.000 0.000 0.000