# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c298d361-6a03-431e-8d19-b34cc9eff6b0/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 Sr(NO3)2 / Pa-3 (205) / materials id 4157](https://mdr.nims.go.jp/datasets/2ee65387-c6f5-41ce-ab1f-d8f6e956800e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 N O Sr   1.0     7.7462242400000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7462242400000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7462242400000001 N O Sr   8  24   4Direct   0.3406342800000000  0.3406342800000000  0.3406342800000000   0.3406342800000000  0.1593657200000000  0.8406342800000000   0.1593657200000000  0.8406342800000000  0.3406342800000000   0.8406342800000000  0.3406342800000000  0.1593657200000000   0.6593657200000000  0.6593657200000000  0.6593657200000000   0.1593657200000000  0.6593657200000000  0.8406342800000000   0.8406342800000000  0.1593657200000000  0.6593657200000000   0.6593657200000000  0.8406342800000000  0.1593657200000000   0.7691156000000000  0.2791714300000000  0.0266725000000000   0.2208285700000000  0.9733275000000000  0.2691156000000000   0.2308844000000000  0.7791714300000000  0.4733275000000000   0.2691156000000000  0.2208285700000000  0.9733275000000000   0.2691156000000000  0.2791714300000000  0.4733275000000000   0.4733275000000000  0.2691156000000000  0.2791714300000000   0.2791714300000000  0.4733275000000000  0.2691156000000000   0.2208285700000000  0.5266725000000000  0.7691156000000000   0.9733275000000000  0.2308844000000000  0.7208285700000000   0.7208285700000000  0.9733275000000000  0.2308844000000000   0.0266725000000000  0.7308844000000000  0.7791714300000000   0.5266725000000000  0.7691156000000000  0.2208285700000000   0.7791714300000000  0.0266725000000000  0.7308844000000000   0.7691156000000000  0.2208285700000000  0.5266725000000000   0.7308844000000000  0.7791714300000000  0.0266725000000000   0.2308844000000000  0.7208285700000000  0.9733275000000000   0.7308844000000000  0.7208285700000000  0.5266725000000000   0.5266725000000000  0.7308844000000000  0.7208285700000000   0.7208285700000000  0.5266725000000000  0.7308844000000000   0.7791714300000000  0.4733275000000000  0.2308844000000000   0.0266725000000000  0.7691156000000000  0.2791714300000000   0.2791714300000000  0.0266725000000000  0.7691156000000000   0.9733275000000000  0.2691156000000000  0.2208285700000000   0.4733275000000000  0.2308844000000000  0.7791714300000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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