# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ba265d83-f164-4d5f-9a07-7e3a98f53bef/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 Zn(PO3)2 / C2/c (15) / materials id 8230](https://mdr.nims.go.jp/datasets/971a2a96-85c1-4186-8f5b-cfcbc8c19536)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 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 P Zn   1.0     9.7753431299999995    0.0000000000000000    0.0440760300000000     0.0000000000000000    8.8843125100000009    0.0000000000000000    -1.5951122499999999    0.0000000000000000    4.7291753700000001 O P Zn  24   8   4Direct   0.6503097799999999  0.2439264600000000  0.1927537600000000   0.3496902200000000  0.2439264600000000  0.3072462400000000   0.3496902200000000  0.7560735400000000  0.8072462400000000   0.6503097799999999  0.7560735400000000  0.6927537600000000   0.8764635199999999  0.0733329300000000  0.3427351700000000   0.1235364800000000  0.0733329300000000  0.1572648300000000   0.3515661300000000  0.9943115100000000  0.5405396700000000   0.6484338700000001  0.9943115100000000  0.9594603300000000   0.6484338700000001  0.0056884900000000  0.4594603300000000   0.3515661300000000  0.0056884900000000  0.0405396700000000   0.8764635199999999  0.9266670700000000  0.8427351700000000   0.1235364800000000  0.9266670700000000  0.6572648300000000   0.1503097800000000  0.7439264600000000  0.1927537600000000   0.8496902200000001  0.7439264600000000  0.3072462400000000   0.8496902200000001  0.2560735400000000  0.8072462400000000   0.1503097800000000  0.2560735400000000  0.6927537600000000   0.3764635200000000  0.5733329300000001  0.3427351700000000   0.6235364800000001  0.5733329300000001  0.1572648300000000   0.8515661300000000  0.4943115100000000  0.5405396700000000   0.1484338700000000  0.4943115100000000  0.9594603300000000   0.1484338700000000  0.5056884900000000  0.4594603300000000   0.8515661300000000  0.5056884900000000  0.0405396700000000   0.3764635200000000  0.4266670700000000  0.8427351700000000   0.6235364800000001  0.4266670700000000  0.6572648300000000   0.7141360800000001  0.0902523600000000  0.2427301500000000   0.2858639200000000  0.0902523600000000  0.2572698500000000   0.2858639200000000  0.9097476400000000  0.7572698500000000   0.7141360800000001  0.9097476400000000  0.7427301500000000   0.2141360800000000  0.5902523600000000  0.2427301500000000   0.7858639199999999  0.5902523600000000  0.2572698500000000   0.7858639199999999  0.4097476400000000  0.7572698500000000   0.2141360800000000  0.4097476400000000  0.7427301500000000   0.5000000000000000  0.3828406100000000  0.2500000000000000   0.5000000000000000  0.6171593900000000  0.7500000000000000   0.0000000000000000  0.8828406100000000  0.2500000000000000   0.0000000000000000  0.1171593900000000  0.7500000000000000vasp-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     4 0.000 0.000 0.000