# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1e6a41b5-baa3-4be7-bae5-deff2cbea48b/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 Rb2TaCuS4 / Fddd (70) / materials id 11923](https://mdr.nims.go.jp/datasets/4a325780-9478-4d58-bdd7-f6badb30858c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 S Cu Rb Ta   1.0     5.5237694599999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.4706221999999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   23.6736214899999986 S Cu Rb Ta  32   8  16   8Direct   0.0046485200000000  0.6528684000000000  0.8044170200000000   0.0046485200000000  0.8471316000000000  0.6955829800000000   0.2453514800000000  0.4028684000000000  0.5544170200000000   0.2453514800000000  0.5971316000000000  0.4455829800000000   0.7546485199999999  0.4028684000000000  0.4455829800000000   0.7546485199999999  0.5971316000000000  0.5544170200000000   0.4953514800000000  0.6528684000000000  0.6955829800000000   0.4953514800000000  0.8471316000000000  0.8044170200000000   0.0046485200000000  0.1528684000000000  0.3044170200000000   0.0046485200000000  0.3471316000000000  0.1955829800000000   0.2453514800000000  0.9028684000000000  0.0544170200000000   0.2453514800000000  0.0971316000000000  0.9455829800000000   0.7546485199999999  0.9028684000000000  0.9455829800000000   0.7546485199999999  0.0971316000000000  0.0544170200000000   0.4953514800000000  0.1528684000000000  0.1955829800000000   0.4953514800000000  0.3471316000000000  0.3044170200000000   0.5046485199999999  0.6528684000000000  0.3044170200000000   0.5046485199999999  0.8471316000000000  0.1955829800000000   0.7453514800000001  0.4028684000000000  0.0544170200000000   0.7453514800000001  0.5971316000000000  0.9455829800000000   0.2546485200000000  0.4028684000000000  0.9455829800000000   0.2546485200000000  0.5971316000000000  0.0544170200000000   0.9953514800000000  0.6528684000000000  0.1955829800000000   0.9953514800000000  0.8471316000000000  0.3044170200000000   0.5046485199999999  0.1528684000000000  0.8044170200000000   0.5046485199999999  0.3471316000000000  0.6955829800000000   0.7453514800000001  0.9028684000000000  0.5544170200000000   0.7453514800000001  0.0971316000000000  0.4455829800000000   0.2546485200000000  0.9028684000000000  0.4455829800000000   0.2546485200000000  0.0971316000000000  0.5544170200000000   0.9953514800000000  0.1528684000000000  0.6955829800000000   0.9953514800000000  0.3471316000000000  0.8044170200000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.6782226099999999   0.5000000000000000  0.5000000000000000  0.8217773900000001   0.2500000000000000  0.7500000000000000  0.5717773900000001   0.7500000000000000  0.7500000000000000  0.4282226100000000   0.0000000000000000  0.0000000000000000  0.1782226100000000   0.5000000000000000  0.0000000000000000  0.3217773900000000   0.2500000000000000  0.2500000000000000  0.0717773900000000   0.7500000000000000  0.2500000000000000  0.9282226099999999   0.5000000000000000  0.5000000000000000  0.1782226100000000   0.0000000000000000  0.5000000000000000  0.3217773900000000   0.7500000000000000  0.7500000000000000  0.0717773900000000   0.2500000000000000  0.7500000000000000  0.9282226099999999   0.5000000000000000  0.0000000000000000  0.6782226099999999   0.0000000000000000  0.0000000000000000  0.8217773900000001   0.7500000000000000  0.2500000000000000  0.5717773900000001   0.2500000000000000  0.2500000000000000  0.4282226100000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     4     1     1 0.000 0.000 0.000