# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/394da00f-4186-4b8c-8974-64e60eb5d787/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 As2Se3 / P2_1/c (14) / materials id 909](https://mdr.nims.go.jp/datasets/ef4e3641-c791-48a0-8e69-b8762b40650c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 = 375.246300     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 As Se   1.0     4.0629500199999997    0.0000000000000000    0.0049005300000000     0.0000000000000000    9.7373404000000008    0.0000000000000000    -3.9699051200000000    0.0000000000000000   12.1186022100000006 As Se   8  12Direct   0.3505420300000000  0.1934353300000000  0.2599335100000000   0.6494579700000001  0.6934353300000000  0.2400664900000000   0.6494579700000001  0.8065646700000000  0.7400664900000000   0.3505420300000000  0.3065646700000000  0.7599335100000000   0.0874036600000000  0.3299991000000000  0.4864697900000000   0.9125963400000000  0.8299991000000000  0.0135302100000000   0.9125963400000000  0.6700009000000000  0.5135302100000000   0.0874036600000000  0.1700009000000000  0.9864697900000000   0.8804031999999999  0.1143746100000000  0.3998626600000000   0.1195968000000000  0.6143746100000000  0.1001373400000000   0.1195968000000000  0.8856253900000000  0.6001373400000001   0.8804031999999999  0.3856253900000000  0.8998626600000000   0.3268401600000000  0.4161600100000000  0.3423318000000000   0.6731598400000001  0.9161600100000000  0.1576682000000000   0.6731598400000001  0.5838399900000000  0.6576682000000000   0.3268401600000000  0.0838399900000000  0.8423318000000000   0.5715325499999999  0.2984020800000000  0.1175694700000000   0.4284674500000000  0.7984020800000000  0.3824305300000000   0.4284674500000000  0.7015979200000000  0.8824305300000000   0.5715325499999999  0.2015979200000000  0.6175694700000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     5     2     2 0.000 0.000 0.000