# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c711830b-ad5e-4603-bc1c-3b918bdfecf6/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 K2PrCl5 / Pnma (62) / materials id 569967](https://mdr.nims.go.jp/datasets/eef88cd0-5a8a-4467-af5a-6c9226e87aa7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  80</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Pr Cl   1.0    12.7367143800000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6984265000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9986042800000003 K Pr Cl   8   4  20Direct   0.8273299100000000  0.4958653400000000  0.9509441000000000   0.8273299100000000  0.0041346600000000  0.9509441000000000   0.6726700900000000  0.5041346600000001  0.4509441000000000   0.6726700900000000  0.9958653400000000  0.4509441000000000   0.1726700900000000  0.5041346600000001  0.0490559000000000   0.3273299100000000  0.4958653400000000  0.5490558999999999   0.1726700900000000  0.9958653400000000  0.0490559000000000   0.3273299100000000  0.0041346600000000  0.5490558999999999   0.4939351200000000  0.2500000000000000  0.0773606000000000   0.5060648800000001  0.7500000000000000  0.9226394000000000   0.9939351199999999  0.2500000000000000  0.4226394000000000   0.0060648800000000  0.7500000000000000  0.5773606000000000   0.5792941200000000  0.0439441700000000  0.8357394100000000   0.0792941200000000  0.0439441700000000  0.6642605900000000   0.4207058800000000  0.5439441699999998  0.1642605900000000   0.5079998500000000  0.7500000000000000  0.5751763400000001   0.4920001500000000  0.2500000000000000  0.4248236600000000   0.4207058800000000  0.9560558300000001  0.1642605900000000   0.0079998500000000  0.7500000000000000  0.9248236600000000   0.9207058800000000  0.5439441699999998  0.3357394100000000   0.9207058800000000  0.9560558300000001  0.3357394100000000   0.2943826900000000  0.7500000000000000  0.8336955000000000   0.7056173100000001  0.2500000000000000  0.1663045000000000   0.5792941200000000  0.4560558300000000  0.8357394100000000   0.2056173100000000  0.2500000000000000  0.3336955000000000   0.3206661200000000  0.2500000000000000  0.8686316500000000   0.9920001500000000  0.2500000000000000  0.0751763400000000   0.7943826899999999  0.7500000000000000  0.6663045000000001   0.8206661200000001  0.2500000000000000  0.6313683500000000   0.0792941200000000  0.4560558300000000  0.6642605900000000   0.1793338800000000  0.7500000000000000  0.3686316500000000   0.6793338799999999  0.7500000000000000  0.1313683500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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