# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e624fb5c-687a-4653-b8ab-29a7950b5f6c/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 CsZn2P2HO8 / Cmce (64) / materials id 699213](https://mdr.nims.go.jp/datasets/7be094b2-5ec6-47ee-84e4-eb2eb5b84b8d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  64</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/POSCAR-unitcell Cs Zn P H O   1.0     6.5612392399999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.9684897499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8053702100000004 Cs Zn P H O   4   8   8   4  32Direct   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.2680344700000000  0.7500000000000000   0.2500000000000000  0.2319655300000000  0.2500000000000000   0.7500000000000000  0.2319655300000000  0.2500000000000000   0.2500000000000000  0.2680344700000000  0.7500000000000000   0.2500000000000000  0.7680344700000000  0.7500000000000000   0.7500000000000000  0.7319655300000000  0.2500000000000000   0.2500000000000000  0.7319655300000000  0.2500000000000000   0.7500000000000000  0.7680344700000000  0.7500000000000000   0.5000000000000000  0.3576161100000000  0.4581635600000000   0.0000000000000000  0.1423838900000000  0.5418364400000000   0.5000000000000000  0.1423838900000000  0.9581635600000000   0.0000000000000000  0.3576161100000000  0.0418364400000000   0.0000000000000000  0.8576161099999999  0.4581635600000000   0.5000000000000000  0.6423838900000001  0.5418364400000000   0.0000000000000000  0.6423838900000001  0.9581635600000000   0.5000000000000000  0.8576161099999999  0.0418364400000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2966651300000000  0.2977052900000000   0.0000000000000000  0.2033348700000000  0.7022947100000000   0.5000000000000000  0.2033348700000000  0.7977052900000000   0.0000000000000000  0.2966651300000000  0.2022947100000000   0.3034301400000000  0.3422455600000000  0.5602246700000000   0.8034301400000000  0.1577544400000000  0.4397753300000000   0.3034301400000000  0.1577544400000000  0.0602246700000000   0.8034301400000000  0.3422455600000000  0.9397753300000000   0.1965698600000000  0.1577544400000000  0.4397753300000000   0.6965698600000000  0.3422455600000000  0.5602246700000000   0.1965698600000000  0.3422455600000000  0.9397753300000000   0.6965698600000000  0.1577544400000000  0.0602246700000000   0.5000000000000000  0.4480991200000000  0.3873108600000000   0.0000000000000000  0.0519008800000000  0.6126891400000001   0.5000000000000000  0.0519008800000000  0.8873108600000000   0.0000000000000000  0.4480991200000000  0.1126891400000000   0.0000000000000000  0.7966651300000001  0.2977052900000000   0.5000000000000000  0.7033348699999999  0.7022947100000000   0.0000000000000000  0.7033348699999999  0.7977052900000000   0.5000000000000000  0.7966651300000001  0.2022947100000000   0.8034301400000000  0.8422455600000001  0.5602246700000000   0.3034301400000000  0.6577544399999999  0.4397753300000000   0.8034301400000000  0.6577544399999999  0.0602246700000000   0.3034301400000000  0.8422455600000001  0.9397753300000000   0.6965698600000000  0.6577544399999999  0.4397753300000000   0.1965698600000000  0.8422455600000001  0.5602246700000000   0.6965698600000000  0.8422455600000001  0.9397753300000000   0.1965698600000000  0.6577544399999999  0.0602246700000000   0.0000000000000000  0.9480991200000000  0.3873108600000000   0.5000000000000000  0.5519008800000000  0.6126891400000001   0.0000000000000000  0.5519008800000000  0.8873108600000000   0.5000000000000000  0.9480991200000000  0.1126891400000000vasp-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     3     1     3 0.000 0.000 0.000