# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ebd5e5d3-bd8b-4787-88ac-1433b2d8109d/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 CuP4Se4I / Cmce (64) / materials id 571015](https://mdr.nims.go.jp/datasets/50a2ad7e-1061-4e3d-ba1f-c2cc0b227926)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   8</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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 Cu P Se I   1.0    14.6383615299999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.8637931400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3238078699999996 Cu P Se I   8  32  32   8Direct   0.4033999200000000  0.5000000000000000  0.5000000000000000   0.0966000800000000  0.5000000000000000  0.0000000000000000   0.9033999200000000  0.5000000000000000  0.0000000000000000   0.5966000800000000  0.5000000000000000  0.5000000000000000   0.9033999200000000  0.0000000000000000  0.5000000000000000   0.5966000800000000  0.0000000000000000  0.0000000000000000   0.4033999200000000  0.0000000000000000  0.0000000000000000   0.0966000800000000  0.0000000000000000  0.5000000000000000   0.8177367400000000  0.5412931600000002  0.1442049600000000   0.3177367400000000  0.5412931600000002  0.3557950400000000   0.6822632600000000  0.5412931600000002  0.3557950400000000   0.8927436000000000  0.1535747900000000  0.2440875800000000   0.3177367400000000  0.4587068400000000  0.6442049599999999   0.8927436000000000  0.8464252100000000  0.7559124200000000   0.1822632600000000  0.4587068400000000  0.8557950400000001   0.8177367400000000  0.4587068400000000  0.8557950400000001   0.1072564000000000  0.8464252100000000  0.7559124200000000   0.1072564000000000  0.3464252100000000  0.7440875800000000   0.1822632600000000  0.5412931600000002  0.1442049600000000   0.8927436000000000  0.3464252100000000  0.7440875800000000   0.8927436000000000  0.6535747900000000  0.2559124200000000   0.1072564000000000  0.1535747900000000  0.2440875800000000   0.1072564000000000  0.6535747900000000  0.2559124200000000   0.6822632600000000  0.4587068400000000  0.6442049599999999   0.3177367400000000  0.0412931600000000  0.1442049600000000   0.8177367400000000  0.0412931600000000  0.3557950400000000   0.1822632600000000  0.0412931600000000  0.3557950400000000   0.3927436000000000  0.6535747900000000  0.2440875800000000   0.8177367400000000  0.9587068399999999  0.6442049599999999   0.3927436000000000  0.3464252100000000  0.7559124200000000   0.6822632600000000  0.9587068399999999  0.8557950400000001   0.3177367400000000  0.9587068399999999  0.8557950400000001   0.6072564000000000  0.3464252100000000  0.7559124200000000   0.6072564000000000  0.8464252100000000  0.7440875800000000   0.6822632600000000  0.0412931600000000  0.1442049600000000   0.3927436000000000  0.8464252100000000  0.7440875800000000   0.3927436000000000  0.1535747900000000  0.2559124200000000   0.6072564000000000  0.6535747900000000  0.2440875800000000   0.6072564000000000  0.1535747900000000  0.2559124200000000   0.1822632600000000  0.9587068399999999  0.6442049599999999   0.2500000000000000  0.5910789700000000  0.7500000000000000   0.2500000000000000  0.4089210300000000  0.2500000000000000   0.0000000000000000  0.4764952200000000  0.6949788100000001   0.2985248200000000  0.3417063600000000  0.9043242900000000   0.7014751800000000  0.3417063600000000  0.9043242900000000   0.0000000000000000  0.5235047800000000  0.3050211900000000   0.7500000000000000  0.5910789700000000  0.7500000000000000   0.7500000000000000  0.4089210300000000  0.2500000000000000   0.0000000000000000  0.9764952200000000  0.8050211899999999   0.7985248200000000  0.6582936400000000  0.4043242900000000   0.2985248200000000  0.6582936400000000  0.0956757100000000   0.7985248200000000  0.3417063600000000  0.5956757100000001   0.0000000000000000  0.0235047800000000  0.1949788100000000   0.7014751800000000  0.6582936400000000  0.0956757100000000   0.2014751800000000  0.3417063600000000  0.5956757100000001   0.2014751800000000  0.6582936400000000  0.4043242900000000   0.7500000000000000  0.0910789700000000  0.7500000000000000   0.7500000000000000  0.9089210300000000  0.2500000000000000   0.5000000000000000  0.9764952200000000  0.6949788100000001   0.7985248200000000  0.8417063600000000  0.9043242900000000   0.2014751800000000  0.8417063600000000  0.9043242900000000   0.5000000000000000  0.0235047800000000  0.3050211900000000   0.2500000000000000  0.0910789700000000  0.7500000000000000   0.2500000000000000  0.9089210300000000  0.2500000000000000   0.5000000000000000  0.4764952200000000  0.8050211899999999   0.2985248200000000  0.1582936400000000  0.4043242900000000   0.7985248200000000  0.1582936400000000  0.0956757100000000   0.2985248200000000  0.8417063600000000  0.5956757100000001   0.5000000000000000  0.5235047800000000  0.1949788100000000   0.2014751800000000  0.1582936400000000  0.0956757100000000   0.7014751800000000  0.8417063600000000  0.5956757100000001   0.7014751800000000  0.1582936400000000  0.4043242900000000   0.0000000000000000  0.8176075400000000  0.4750634400000000   0.0000000000000000  0.1823924600000000  0.5249365600000000   0.0000000000000000  0.3176075400000000  0.0249365600000000   0.0000000000000000  0.6823924600000000  0.9750634400000000   0.5000000000000000  0.3176075400000000  0.4750634400000000   0.5000000000000000  0.6823924600000000  0.5249365600000000   0.5000000000000000  0.8176075400000000  0.0249365600000000   0.5000000000000000  0.1823924600000000  0.9750634400000000vasp-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     1     2     2 0.000 0.000 0.000