# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/80e23a8c-d1a4-496b-ae59-e92dc959cb0d/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 Zn4SiTePbO10 / Pnma (62) / materials id 558938](https://mdr.nims.go.jp/datasets/d9dd5ab3-9e19-4b6f-bf10-b2388c7fd57d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>   8</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  80</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 Zn Si Te Pb O   1.0     6.5360885900000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.5883873000000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2939752900000006 Zn Si Te Pb O  16   4   4   4  40Direct   0.7135187700000001  0.8637572099999999  0.2287797500000000   0.5289808600000000  0.9341462900000000  0.8770059300000000   0.7864812300000000  0.3637572100000000  0.7287797499999999   0.2135187700000000  0.6362427900000001  0.2712202500000000   0.4710191400000000  0.4341462900000000  0.1229940700000000   0.9710191400000000  0.0658537100000000  0.3770059300000000   0.0289808600000000  0.5658537100000001  0.6229940700000001   0.9710191400000000  0.4341462900000000  0.3770059300000000   0.0289808600000000  0.9341462900000000  0.6229940700000001   0.7864812300000000  0.1362427900000000  0.7287797499999999   0.2135187700000000  0.8637572099999999  0.2712202500000000   0.4710191400000000  0.0658537100000000  0.1229940700000000   0.2864812300000000  0.1362427900000000  0.7712202500000001   0.2864812300000000  0.3637572100000000  0.7712202500000001   0.5289808600000000  0.5658537100000001  0.8770059300000000   0.7135187700000001  0.6362427900000001  0.2287797500000000   0.0670877400000000  0.2500000000000000  0.5092993900000000   0.9329122599999999  0.7500000000000000  0.4907006100000000   0.4329122600000000  0.7500000000000000  0.0092993900000000   0.5670877400000001  0.2500000000000000  0.9907006100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0581843700000000  0.2500000000000000  0.0869923800000000   0.5581843700000000  0.2500000000000000  0.4130076200000000   0.4418156300000000  0.7500000000000000  0.5869923800000000   0.9418156300000000  0.7500000000000000  0.9130076200000000   0.4724932000000000  0.5907332199999999  0.6577871000000000   0.0851439500000000  0.8337373900000000  0.4825859200000000   0.5261286800000000  0.4143643500000000  0.6722744000000000   0.0261286800000000  0.0856356500000000  0.8277256000000000   0.0261286800000000  0.4143643500000000  0.8277256000000000   0.2221847500000000  0.2500000000000000  0.6672891700000000   0.2059262300000000  0.0160647000000000  0.5070579600000000   0.0275068000000000  0.0907332200000000  0.1577871000000000   0.5275068000000001  0.4092667800000000  0.3422129000000000   0.7940737700000000  0.5160647000000000  0.4929420400000000   0.7778152500000000  0.7500000000000000  0.3327108300000000   0.3026723900000000  0.7500000000000000  0.8419344200000000   0.9724931999999999  0.9092667800000001  0.8422129000000000   0.9738713200000000  0.9143643500000000  0.1722744000000000   0.8026723900000000  0.7500000000000000  0.6580655799999999   0.7221847500000000  0.2500000000000000  0.8327108300000000   0.4724932000000000  0.9092667800000001  0.6577871000000000   0.6973276100000000  0.2500000000000000  0.1580655800000000   0.5261286800000000  0.0856356500000000  0.6722744000000000   0.9148560500000000  0.3337373900000000  0.5174140800000000   0.4148560500000000  0.1662626100000000  0.9825859200000000   0.2940737700000000  0.9839353000000000  0.0070579600000000   0.5851439500000000  0.8337373900000000  0.0174140800000000   0.5275068000000001  0.0907332200000000  0.3422129000000000   0.4738713200000000  0.5856356500000000  0.3277256000000000   0.4148560500000000  0.3337373900000000  0.9825859200000000   0.2059262300000000  0.4839353000000000  0.5070579600000000   0.5851439500000000  0.6662626100000000  0.0174140800000000   0.2940737700000000  0.5160647000000000  0.0070579600000000   0.1973276100000000  0.2500000000000000  0.3419344200000000   0.0275068000000000  0.4092667800000000  0.1577871000000000   0.4738713200000000  0.9143643500000000  0.3277256000000000   0.0851439500000000  0.6662626100000000  0.4825859200000000   0.9724931999999999  0.5907332199999999  0.8422129000000000   0.9148560500000000  0.1662626100000000  0.5174140800000000   0.7059262300000000  0.0160647000000000  0.9929420400000000   0.7940737700000000  0.9839353000000000  0.4929420400000000   0.2778152500000000  0.7500000000000000  0.1672891700000000   0.9738713200000000  0.5856356500000000  0.1722744000000000   0.7059262300000000  0.4839353000000000  0.9929420400000000vasp-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     2 0.000 0.000 0.000