# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c4564cfa-64fc-431d-b60a-2e430de97d03/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 SrHo2O4 / Pnma (62) / materials id 559385](https://mdr.nims.go.jp/datasets/c2f9536e-b500-481c-a833-6601db3c8c47)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     6     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sr Ho O   1.0     9.9514288799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.3744026400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.7921494399999993 Sr Ho O   4   8  16Direct   0.7480569000000000  0.2500000000000000  0.1499385500000000   0.2480569000000000  0.2500000000000000  0.3500614500000000   0.7519431000000000  0.7500000000000000  0.6499385500000000   0.2519431000000000  0.7500000000000000  0.8500614500000000   0.4236465600000000  0.7500000000000000  0.1106866500000000   0.0783889100000000  0.2500000000000000  0.1113692300000000   0.4216110900000000  0.7500000000000000  0.6113692300000000   0.0763534400000000  0.2500000000000000  0.6106866500000000   0.9236465600000000  0.7500000000000000  0.3893133500000000   0.9216110900000000  0.7500000000000000  0.8886307700000000   0.5763534400000000  0.2500000000000000  0.8893133500000000   0.5783889099999999  0.2500000000000000  0.3886307700000000   0.5734552300000000  0.2500000000000000  0.5779177400000000   0.1260052000000000  0.7500000000000000  0.4808228200000000   0.4859459500000000  0.2500000000000000  0.2166087900000000   0.5140540499999999  0.7500000000000000  0.7833912100000000   0.0140540500000000  0.7500000000000000  0.7166087900000000   0.6260052000000000  0.7500000000000000  0.0191771800000000   0.2879850200000000  0.2500000000000000  0.6746622900000000   0.9265447700000000  0.7500000000000000  0.0779177400000000   0.2120149800000000  0.7500000000000000  0.1746622900000000   0.8739948000000000  0.2500000000000000  0.5191771800000000   0.7120149800000000  0.7500000000000000  0.3253377100000000   0.7879850200000000  0.2500000000000000  0.8253377100000000   0.9859459500000000  0.2500000000000000  0.2833912100000000   0.4265447700000000  0.7500000000000000  0.4220822600000000   0.0734552300000000  0.2500000000000000  0.9220822600000000   0.3739948000000000  0.2500000000000000  0.9808228200000000vasp-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     2     6     2 0.000 0.000 0.000