# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7020da3e-3660-41b0-ae3c-c8fced81cc8b/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 HoAl3(PbO4)2 / Pn-3m (224) / materials id 8888](https://mdr.nims.go.jp/datasets/995a6396-f15e-46e1-8b56-351ba299edbf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   4</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </c></rc>    <rc><c>   8</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </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 O Al Ho Pb   1.0     9.4250799999999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4250799999999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4250799999999995 O Al Ho Pb  32  12   4   8Direct   0.5155553500000001  0.1608987500000000  0.1608987500000000   0.5155553500000001  0.8391012500000000  0.8391012500000000   0.1608987500000000  0.1608987500000000  0.5155553500000001   0.8391012500000000  0.1608987500000000  0.4844446500000000   0.1608987500000000  0.5155553500000001  0.1608987500000000   0.8391012500000000  0.4844446500000000  0.1608987500000000   0.0155553500000000  0.6608987500000000  0.3391012500000000   0.0155553500000000  0.3391012500000000  0.6608987500000000   0.9844446500000000  0.6608987500000000  0.6608987500000000   0.3391012500000000  0.6608987500000000  0.0155553500000000   0.6608987500000000  0.9844446500000000  0.6608987500000000   0.6608987500000000  0.0155553500000000  0.3391012500000000   0.6608987500000000  0.3391012500000000  0.0155553500000000   0.3391012500000000  0.0155553500000000  0.6608987500000000   0.6608987500000000  0.6608987500000000  0.9844446500000000   0.3391012500000000  0.3391012500000000  0.9844446500000000   0.3391012500000000  0.9844446500000000  0.3391012500000000   0.8391012500000000  0.5155553500000001  0.8391012500000000   0.1608987500000000  0.4844446500000000  0.8391012500000000   0.1608987500000000  0.8391012500000000  0.4844446500000000   0.8391012500000000  0.8391012500000000  0.5155553500000001   0.4844446500000000  0.8391012500000000  0.1608987500000000   0.4844446500000000  0.1608987500000000  0.8391012500000000   0.9844446500000000  0.3391012500000000  0.3391012500000000   0.6129341699999999  0.6129341699999999  0.6129341699999999   0.1129341700000000  0.8870658300000001  0.1129341700000000   0.1129341700000000  0.1129341700000000  0.8870658300000001   0.8870658300000001  0.1129341700000000  0.1129341700000000   0.3870658300000000  0.3870658300000000  0.6129341699999999   0.6129341699999999  0.3870658300000000  0.3870658300000000   0.3870658300000000  0.6129341699999999  0.3870658300000000   0.8870658300000001  0.8870658300000001  0.8870658300000001   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.3657983600000000  0.3657983600000000  0.3657983600000000   0.8657983600000000  0.1342016400000000  0.8657983600000000   0.1342016400000000  0.8657983600000000  0.8657983600000000   0.8657983600000000  0.8657983600000000  0.1342016400000000   0.3657983600000000  0.6342016400000000  0.6342016400000000   0.6342016400000000  0.6342016400000000  0.3657983600000000   0.6342016400000000  0.3657983600000000  0.6342016400000000   0.1342016400000000  0.1342016400000000  0.1342016400000000vasp-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     2     2 0.000 0.000 0.000