# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6d747b28-81fa-4392-a88e-cf5daf4815b7/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 Cs2Te3As / P2_1/c (14) / materials id 574138](https://mdr.nims.go.jp/datasets/9566c975-11c7-4aa9-9d59-b5796c4cdf14)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  48</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cs Te As   1.0    10.6871582600000004    0.0000000000000000    0.0289048400000000     0.0000000000000000    9.2905069400000002    0.0000000000000000    -5.5060157700000003    0.0000000000000000    9.8774189900000007 Cs Te As   8  12   4Direct   0.2662469100000000  0.6056414299999999  0.9695969900000000   0.7337530900000000  0.3943585700000000  0.0304030100000000   0.2573868000000000  0.0914488700000000  0.8029066499999999   0.2573868000000000  0.4085511300000000  0.3029066500000000   0.7426132000000000  0.9085511300000000  0.1970933500000000   0.2662469100000000  0.8943585700000000  0.4695969900000000   0.7337530900000000  0.1056414300000000  0.5304030100000000   0.7426132000000000  0.5914488700000000  0.6970933500000001   0.9994212300000000  0.2161994900000000  0.3883956100000000   0.6918776099999999  0.4904460700000000  0.3461506500000000   0.0005787700000000  0.7161994899999999  0.1116043900000000   0.0005787700000000  0.7838005100000001  0.6116043900000000   0.9994212300000000  0.2838005100000000  0.8883956100000000   0.3081223900000000  0.9904460700000000  0.1538493500000000   0.6918776099999999  0.0095539300000000  0.8461506500000000   0.4773430700000000  0.2719837800000000  0.6698114600000000   0.5226569300000000  0.7280162200000000  0.3301885400000000   0.5226569300000000  0.7719837800000000  0.8301885400000000   0.3081223900000000  0.5095539300000000  0.6538493500000000   0.4773430700000000  0.2280162200000000  0.1698114600000000   0.0411123300000000  0.3983060900000000  0.5759192000000000   0.0411123300000000  0.1016939100000000  0.0759192000000000   0.9588876700000000  0.8983060899999999  0.9240808000000000   0.9588876700000000  0.6016939100000001  0.4240808000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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