# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d078cd9a-07d9-4054-a233-cfb2987b40e7/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 Sb2Ir / P2_1/c (14) / materials id 1247](https://mdr.nims.go.jp/datasets/9ec6a973-ec54-42bb-853b-520a7355b338)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Ir</c><c>    192.22000000</c><c>      9.00000000</c><c>  PAW_PBE Ir 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 274.123200     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 = 274.123200     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 Sb Ir   1.0     6.6044320499999998    0.0000000000000000   -0.0130137100000000     0.0000000000000000    6.5585514199999997    0.0000000000000000    -2.8376621100000001    0.0000000000000000    6.0847671999999999 Sb Ir   8   4Direct   0.8504836600000000  0.8651316099999999  0.1202363800000000   0.1495163400000000  0.3651316100000000  0.3797636200000000   0.1495163400000000  0.1348683900000000  0.8797636200000000   0.8504836600000000  0.6348683900000001  0.6202363799999999   0.6554903400000001  0.3620667700000000  0.8199387000000000   0.3445096600000000  0.8620667700000000  0.6800613000000000   0.3445096600000000  0.6379332300000000  0.1800613000000000   0.6554903400000001  0.1379332300000000  0.3199387000000000   0.7281304700000000  0.5015651500000000  0.2076172300000000   0.2718695300000000  0.0015651500000000  0.2923827700000000   0.2718695300000000  0.4984348500000000  0.7923827700000000   0.7281304700000000  0.9984348500000000  0.7076172300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 274.123200     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     3     3 0.000 0.000 0.000