# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0f77f3ad-caeb-4ad3-aef2-f1768a16dc37/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 Sr4As3 / Pbam (55) / materials id 29424](https://mdr.nims.go.jp/datasets/d6d7d1df-2127-4a23-bc8a-20d390dda2c0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  64</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 = 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/POSCAR-unitcell As Sr   1.0    12.0727943399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.6549896499999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9037090100000000 As Sr  24  32Direct   0.5000000000000000  0.0000000000000000  0.8832678200000000   0.0000000000000000  0.5000000000000000  0.1167321800000000   0.5000000000000000  0.0000000000000000  0.1167321800000000   0.0000000000000000  0.5000000000000000  0.8832678200000000   0.8649736600000000  0.8854931800000000  0.5000000000000000   0.1350263400000000  0.1145068200000000  0.5000000000000000   0.3649736600000000  0.6145068200000000  0.5000000000000000   0.6350263400000000  0.3854931800000000  0.5000000000000000   0.8367894600000000  0.1773001200000000  0.2339512400000000   0.1632105400000000  0.8226998800000001  0.2339512400000000   0.3367894600000000  0.3226998800000000  0.7660487600000000   0.6632105400000000  0.6773001199999999  0.7660487600000000   0.1632105400000000  0.8226998800000001  0.7660487600000000   0.8367894600000000  0.1773001200000000  0.7660487600000000   0.6632105400000000  0.6773001199999999  0.2339512400000000   0.3367894600000000  0.3226998800000000  0.2339512400000000   0.4621308100000000  0.9069069199999999  0.5000000000000000   0.5378691900000000  0.0930930800000000  0.5000000000000000   0.9621308100000000  0.5930930800000001  0.5000000000000000   0.0378691900000000  0.4069069200000000  0.5000000000000000   0.8611015300000000  0.8563502800000000  0.0000000000000000   0.1388984700000000  0.1436497200000000  0.0000000000000000   0.3611015300000000  0.6436497200000000  0.0000000000000000   0.6388984700000000  0.3563502800000000  0.0000000000000000   0.6019967600000000  0.7931695599999999  0.0000000000000000   0.3980032400000000  0.2068304400000000  0.0000000000000000   0.1019967600000000  0.7068304400000001  0.0000000000000000   0.8980032400000000  0.2931695600000000  0.0000000000000000   0.4055182700000000  0.7644565300000000  0.7249386799999999   0.5944817300000000  0.2355434700000000  0.7249386799999999   0.9055182700000000  0.7355434700000000  0.2750613200000000   0.0944817300000000  0.2644565300000000  0.2750613200000000   0.5944817300000000  0.2355434700000000  0.2750613200000000   0.4055182700000000  0.7644565300000000  0.2750613200000000   0.0944817300000000  0.2644565300000000  0.7249386799999999   0.9055182700000000  0.7355434700000000  0.7249386799999999   0.7742861200000000  0.5776261100000000  0.0000000000000000   0.2257138800000000  0.4223738900000000  0.0000000000000000   0.2742861200000000  0.9223738900000000  0.0000000000000000   0.7257138800000000  0.0776261100000000  0.0000000000000000   0.6747802300000000  0.9337200300000000  0.6778913900000000   0.3252197700000000  0.0662799700000000  0.6778913900000000   0.1747802300000000  0.5662799700000001  0.3221086100000000   0.8252197700000000  0.4337200300000000  0.3221086100000000   0.3252197700000000  0.0662799700000000  0.3221086100000000   0.6747802300000000  0.9337200300000000  0.3221086100000000   0.8252197700000000  0.4337200300000000  0.6778913900000000   0.1747802300000000  0.5662799700000001  0.6778913900000000   0.1254923100000000  0.8650300300000000  0.5000000000000000   0.8745076899999999  0.1349699700000000  0.5000000000000000   0.6254923100000001  0.6349699700000000  0.5000000000000000   0.3745076900000000  0.3650300300000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.8157318200000000   0.5000000000000000  0.5000000000000000  0.1842681800000000   0.0000000000000000  0.0000000000000000  0.1842681800000000   0.5000000000000000  0.5000000000000000  0.8157318200000000vasp-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     2     2     2 0.000 0.000 0.000