# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2c6dc1dd-628c-4475-8c8f-9d2d419c3823/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 K2TaCuSe4 / Fddd (70) / materials id 8972](https://mdr.nims.go.jp/datasets/29a8a721-815d-440f-899f-bb4590238e60)

## 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>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 K Cu Se Ta   1.0     5.6826283300000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.4325983600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   23.8295251499999985 K Cu Se Ta  16   8  32   8Direct   0.5000000000000000  0.5000000000000000  0.8199254900000000   0.0000000000000000  0.5000000000000000  0.6800745100000001   0.2500000000000000  0.7500000000000000  0.9300745100000000   0.7500000000000000  0.7500000000000000  0.0699254900000000   0.5000000000000000  0.0000000000000000  0.3199254900000000   0.0000000000000000  0.0000000000000000  0.1800745100000000   0.2500000000000000  0.2500000000000000  0.4300745100000000   0.7500000000000000  0.2500000000000000  0.5699254899999999   0.0000000000000000  0.5000000000000000  0.3199254900000000   0.5000000000000000  0.5000000000000000  0.1800745100000000   0.7500000000000000  0.7500000000000000  0.4300745100000000   0.2500000000000000  0.7500000000000000  0.5699254899999999   0.0000000000000000  0.0000000000000000  0.8199254900000000   0.5000000000000000  0.0000000000000000  0.6800745100000001   0.7500000000000000  0.2500000000000000  0.9300745100000000   0.2500000000000000  0.2500000000000000  0.0699254900000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0033462600000000  0.6463279200000001  0.8077155800000000   0.7466537400000000  0.3963279200000000  0.0577155800000000   0.2533462600000000  0.6036720799999999  0.0577155800000000   0.2533462600000000  0.3963279200000000  0.9422844200000000   0.4966537400000000  0.6463279200000001  0.6922844200000000   0.4966537400000000  0.8536720799999999  0.8077155800000000   0.7466537400000000  0.6036720799999999  0.9422844200000000   0.0033462600000000  0.8536720799999999  0.6922844200000000   0.0033462600000000  0.1463279200000000  0.3077155800000000   0.7466537400000000  0.8963279200000001  0.5577155800000000   0.2533462600000000  0.1036720800000000  0.5577155800000000   0.2533462600000000  0.8963279200000001  0.4422844200000000   0.4966537400000000  0.1463279200000000  0.1922844200000000   0.4966537400000000  0.3536720800000000  0.3077155800000000   0.7466537400000000  0.1036720800000000  0.4422844200000000   0.0033462600000000  0.3536720800000000  0.1922844200000000   0.5033462600000000  0.6463279200000001  0.3077155800000000   0.2466537400000000  0.3963279200000000  0.5577155800000000   0.7533462600000000  0.6036720799999999  0.5577155800000000   0.7533462600000000  0.3963279200000000  0.4422844200000000   0.9966537400000000  0.6463279200000001  0.1922844200000000   0.9966537400000000  0.8536720799999999  0.3077155800000000   0.2466537400000000  0.6036720799999999  0.4422844200000000   0.5033462600000000  0.8536720799999999  0.1922844200000000   0.5033462600000000  0.1463279200000000  0.8077155800000000   0.2466537400000000  0.8963279200000001  0.0577155800000000   0.7533462600000000  0.1036720800000000  0.0577155800000000   0.7533462600000000  0.8963279200000001  0.9422844200000000   0.9966537400000000  0.1463279200000000  0.6922844200000000   0.9966537400000000  0.3536720800000000  0.8077155800000000   0.2466537400000000  0.1036720800000000  0.9422844200000000   0.5033462600000000  0.3536720800000000  0.6922844200000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   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     3     1     1 0.000 0.000 0.000