# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/783a53ca-1c50-4863-bcb1-74887a59aae9/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 Nb(PS4)2 / P-4n2 (118) / materials id 28130](https://mdr.nims.go.jp/datasets/b58b94d3-2f7b-4f45-8d00-25084f417a91)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </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/POSCAR-unitcell P S Nb   1.0    12.0224311700000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.0224311700000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4917405400000003 P S Nb   8  32   4Direct   0.8270446300000001  0.0762902500000000  0.0755699000000000   0.6729553699999999  0.5762902500000000  0.5755699000000001   0.3270446300000000  0.4237097500000000  0.5755699000000001   0.5762902500000000  0.3270446300000000  0.4244301000000000   0.4237097500000000  0.6729553699999999  0.4244301000000000   0.1729553700000000  0.9237097500000000  0.0755699000000000   0.9237097500000000  0.8270446300000001  0.9244301000000000   0.0762902500000000  0.1729553700000000  0.9244301000000000   0.4408322100000000  0.0592083900000000  0.4889501500000000   0.5591677900000001  0.9407916100000000  0.4889501500000000   0.9407916100000000  0.4408322100000000  0.5110498500000000   0.0592083900000000  0.5591677900000001  0.5110498500000000   0.7116619100000000  0.1874939400000000  0.0112648300000000   0.1874939400000000  0.2883380900000000  0.9887351700000000   0.8125060600000000  0.7116619100000000  0.9887351700000000   0.2883380900000000  0.8125060600000000  0.0112648300000000   0.3125060600000000  0.7883380900000000  0.4887351700000000   0.6874939400000000  0.2116619100000000  0.4887351700000000   0.2116619100000000  0.3125060600000000  0.5112648300000000   0.7883380900000000  0.6874939400000000  0.5112648300000000   0.9813022900000000  0.1460731600000000  0.1580099600000000   0.1460731600000000  0.0186977100000000  0.8419900400000000   0.8539268400000000  0.9813022900000000  0.8419900400000000   0.0186977100000000  0.8539268400000000  0.1580099600000000   0.3539268400000000  0.5186977100000000  0.3419900400000000   0.6460731600000000  0.4813022900000000  0.3419900400000000   0.4813022900000000  0.3539268400000000  0.6580099600000000   0.5186977100000000  0.6460731600000000  0.6580099600000000   0.0104494100000000  0.7760365900000000  0.7109872100000000   0.5592083900000000  0.9408322099999999  0.0110498500000000   0.9408322099999999  0.4407916100000000  0.9889501500000000   0.0591677900000000  0.5592083900000000  0.9889501500000000   0.4407916100000000  0.0591677900000000  0.0110498500000000   0.2239634100000000  0.0104494100000000  0.2890127900000000   0.7760365900000000  0.9895505900000000  0.2890127900000000   0.9895505900000000  0.2239634100000000  0.7109872100000000   0.4895505900000000  0.2760365900000000  0.2109872100000000   0.2760365900000000  0.5104494100000000  0.7890127900000000   0.7239634100000000  0.4895505900000000  0.7890127900000000   0.5104494100000000  0.7239634100000000  0.2109872100000000   0.4157992400000000  0.9157992400000000  0.2500000000000000   0.9157992400000000  0.5842007600000000  0.7500000000000000   0.0842007600000000  0.4157992400000000  0.7500000000000000   0.5842007600000000  0.0842007600000000  0.2500000000000000vasp-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     2     3 0.000 0.000 0.000