# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f72228e5-c987-4c99-8395-5f3c5d45a63b/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 K2ZnH4(I2O7)2 / C2 (5) / materials id 867329](https://mdr.nims.go.jp/datasets/d3c0678d-057d-4dc0-b69a-a1720d109c9f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   4</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  56</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 K Zn H I O   1.0    13.7565438499999999    0.0000000000000000    0.1458178700000000     0.0000000000000000    7.5437405799999997    0.0000000000000000    -4.7591731900000003    0.0000000000000000    6.4957765700000003 K Zn H I O   4   2   8   8  28Direct   0.5000000000000000  0.5243762700000000  0.0000000000000000   0.5000000000000000  0.9979355700000000  0.0000000000000000   0.0000000000000000  0.0243762700000000  0.0000000000000000   0.0000000000000000  0.4979355700000000  0.0000000000000000   0.5000000000000000  0.4591989700000000  0.5000000000000000   0.0000000000000000  0.9591989700000000  0.5000000000000000   0.4492161800000000  0.1249976000000000  0.3666639300000000   0.5519151099999999  0.7904841400000000  0.4721255100000000   0.4480848900000000  0.7904841400000000  0.5278744900000000   0.5507838199999999  0.1249976000000000  0.6333360699999999   0.9492161800000000  0.6249975999999999  0.3666639300000000   0.0519151100000000  0.2904841400000000  0.4721255100000000   0.9480848900000000  0.2904841400000000  0.5278744900000000   0.0507838200000000  0.6249975999999999  0.6333360699999999   0.2582715400000000  0.2674281300000000  0.0091187300000000   0.7240890000000000  0.2757551500000000  0.4836018300000000   0.2759110000000000  0.2757551500000000  0.5163981700000000   0.7417284600000000  0.2674281300000000  0.9908812700000000   0.7582715400000000  0.7674281300000000  0.0091187300000000   0.2240890000000000  0.7757551499999999  0.4836018300000000   0.7759110000000000  0.7757551499999999  0.5163981700000000   0.2417284600000000  0.7674281300000000  0.9908812700000000   0.3581764200000000  0.0736785500000000  0.1377476300000000   0.1838217300000000  0.2606369000000000  0.1382275600000000   0.3727578800000000  0.4370724500000000  0.1648237000000000   0.1619983100000000  0.7615620400000001  0.2108309500000000   0.6329287100000001  0.8817872000000000  0.4191223300000000   0.6428568299999999  0.4809248600000000  0.4624267300000000   0.5000000000000000  0.7192998300000000  0.5000000000000000   0.5000000000000000  0.1943263700000000  0.5000000000000000   0.3571431700000000  0.4809248600000000  0.5375732700000000   0.3670712900000000  0.8817872000000000  0.5808776700000000   0.8380016900000000  0.7615620400000001  0.7891690500000000   0.6272421200000000  0.4370724500000000  0.8351763000000000   0.8161782700000000  0.2606369000000000  0.8617724400000000   0.6418235800000001  0.0736785500000000  0.8622523700000000   0.8581764199999999  0.5736785500000000  0.1377476300000000   0.6838217300000000  0.7606368999999999  0.1382275600000000   0.8727578800000000  0.9370724500000001  0.1648237000000000   0.6619983100000000  0.2615620400000000  0.2108309500000000   0.1329287100000000  0.3817872000000000  0.4191223300000000   0.1428568300000000  0.9809248600000000  0.4624267300000000   0.0000000000000000  0.2192998300000000  0.5000000000000000   0.0000000000000000  0.6943263700000000  0.5000000000000000   0.8571431700000001  0.9809248600000000  0.5375732700000000   0.8670712899999999  0.3817872000000000  0.5808776700000000   0.3380016900000000  0.2615620400000000  0.7891690500000000   0.1272421200000000  0.9370724500000001  0.8351763000000000   0.3161782700000000  0.7606368999999999  0.8617724400000000   0.1418235800000000  0.5736785500000000  0.8622523700000000vasp-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     3     3 0.000 0.000 0.000