# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/42e65e40-33cc-4bd2-a18c-6136948a284b/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 InTeCl / P2_1/c (14) / materials id 504630](https://mdr.nims.go.jp/datasets/c807435a-cff6-43c0-8157-82225d5a5465)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  32</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 In Te Cl   1.0     7.4007839400000002    0.0000000000000000   -0.0461834200000000     0.0000000000000000   14.1504223099999997    0.0000000000000000    -0.3856268100000000    0.0000000000000000    6.9984516100000000 In Te Cl   8   8   8Direct   0.7941145500000000  0.0241230500000000  0.6288688600000000   0.2058854500000000  0.5241230500000000  0.8711311400000000   0.2058854500000000  0.9758769500000000  0.3711311400000000   0.7941145500000000  0.4758769500000000  0.1288688600000000   0.8210322999999999  0.3107011600000000  0.6344533999999999   0.1789677000000000  0.8107011600000000  0.8655466000000001   0.1789677000000000  0.6892988400000000  0.3655466000000000   0.8210322999999999  0.1892988400000000  0.1344534000000000   0.1602539200000000  0.0024906500000000  0.7669611900000000   0.8397460800000001  0.5024906499999999  0.7330388100000000   0.8397460800000001  0.9975093500000000  0.2330388100000000   0.1602539200000000  0.4975093500000000  0.2669611900000000   0.5994713899999999  0.1716271300000000  0.7768623600000000   0.4005286100000000  0.6716271300000001  0.7231376400000000   0.4005286100000000  0.8283728700000000  0.2231376400000000   0.5994713899999999  0.3283728700000000  0.2768623600000000   0.0625383900000000  0.2325350300000000  0.4703112900000000   0.9374616099999999  0.7325350300000000  0.0296887100000000   0.9374616099999999  0.7674649700000000  0.5296887100000001   0.0625383900000000  0.2674649700000000  0.9703112900000000   0.3919721100000000  0.3963779800000000  0.7673888400000000   0.6080278900000000  0.8963779800000000  0.7326111600000000   0.6080278900000000  0.6036220200000000  0.2326111600000000   0.3919721100000000  0.1036220200000000  0.2673888400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     3     1     3 0.000 0.000 0.000