# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8caca72e-9df8-4f32-a471-a337c63e02af/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 Zr(TeCl)6 / Pbcm (57) / materials id 31304](https://mdr.nims.go.jp/datasets/d78f4a64-25f5-4733-a7fd-423a1766f828)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  48</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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 Cl Zr Te   1.0    11.0602907800000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8913431599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.8930579499999993 Cl Zr Te  24   4  24Direct   0.3425391200000000  0.0812081300000000  0.1149534000000000   0.6574608800000000  0.5812081300000000  0.3850466000000000   0.3425391200000000  0.4187918700000000  0.8850466000000000   0.6574608800000000  0.9187918700000000  0.6149534000000000   0.6574608800000000  0.9187918700000000  0.8850466000000000   0.3425391200000000  0.4187918700000000  0.6149534000000000   0.6574608800000000  0.5812081300000000  0.1149534000000000   0.3425391200000000  0.0812081300000000  0.3850466000000000   0.1390277600000000  0.3326977300000000  0.3832139000000000   0.8609722399999999  0.8326977300000000  0.1167861000000000   0.1390277600000000  0.1673022700000000  0.6167861000000000   0.8609722399999999  0.6673022700000000  0.8832139000000000   0.8609722399999999  0.6673022700000000  0.6167861000000000   0.1390277600000000  0.1673022700000000  0.8832139000000000   0.8609722399999999  0.8326977300000000  0.3832139000000000   0.1390277600000000  0.3326977300000000  0.1167861000000000   0.5921325200000001  0.6560607700000001  0.7500000000000000   0.4078674800000000  0.1560607700000000  0.7500000000000000   0.5921325200000001  0.8439392300000000  0.2500000000000000   0.4078674800000000  0.3439392300000000  0.2500000000000000   0.9264715500000000  0.9464756000000000  0.7500000000000000   0.0735284500000000  0.4464756000000000  0.7500000000000000   0.9264715500000000  0.5535244000000000  0.2500000000000000   0.0735284500000000  0.0535244000000000  0.2500000000000000   0.2377867300000000  0.2047857000000000  0.2500000000000000   0.7622132699999999  0.7047857000000000  0.2500000000000000   0.2377867300000000  0.2952143000000000  0.7500000000000000   0.7622132699999999  0.7952143000000000  0.7500000000000000   0.2214882600000000  0.7650909900000000  0.2500000000000000   0.7785117400000000  0.2650909900000000  0.2500000000000000   0.2214882600000000  0.7349090100000000  0.7500000000000000   0.7785117400000000  0.2349090100000000  0.7500000000000000   0.5209651500000000  0.2500000000000000  0.5000000000000000   0.4790348500000000  0.7500000000000000  0.0000000000000000   0.4790348500000000  0.7500000000000000  0.5000000000000000   0.5209651500000000  0.2500000000000000  0.0000000000000000   0.8886973400000000  0.3701395600000000  0.4688768400000000   0.1113026600000000  0.8701395600000000  0.0311231600000000   0.8886973400000000  0.1298604400000000  0.5311231599999999   0.1113026600000000  0.6298604400000001  0.9688768400000000   0.1113026600000000  0.6298604400000001  0.5311231599999999   0.8886973400000000  0.1298604400000000  0.9688768400000000   0.1113026600000000  0.8701395600000000  0.4688768400000000   0.8886973400000000  0.3701395600000000  0.0311231600000000   0.6847531099999999  0.4033701200000000  0.5992545300000001   0.3152468900000000  0.9033701199999999  0.9007454700000000   0.6847531099999999  0.0966298800000000  0.4007454700000000   0.3152468900000000  0.5966298800000001  0.0992545300000000   0.3152468900000000  0.5966298800000001  0.4007454700000000   0.6847531099999999  0.0966298800000000  0.0992545300000000   0.3152468900000000  0.9033701199999999  0.5992545300000001   0.6847531099999999  0.4033701200000000  0.9007454700000000vasp-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