# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0b001ef4-f223-4357-88e1-621b52117812/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 Si(CuP2)4 / I4_1/a (88) / materials id 28995](https://mdr.nims.go.jp/datasets/fef35a46-bf0e-4133-98c1-493b128c9a16)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </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 Si P Cu   1.0    12.0492421899999993    0.0000000100000000    0.0000000000000000    -0.0000000100000000   12.0492421899999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6771981100000000 Si P Cu   4  32  16Direct   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0873738700000000  0.8827234300000000  0.7529095000000000   0.6172765700000000  0.0873738700000000  0.5029095000000000   0.1172765700000000  0.0873738700000000  0.2470905000000000   0.5873738700000000  0.8827234300000000  0.9970905000000000   0.4126261300000000  0.1172765700000000  0.9970905000000000   0.8827234300000000  0.9126261300000000  0.2470905000000000   0.3827234300000000  0.9126261300000000  0.5029095000000000   0.9126261300000000  0.1172765700000000  0.7529095000000000   0.7710277100000000  0.6523173799999999  0.2700483600000000   0.6523173799999999  0.7289722900000000  0.5200483600000000   0.8476826200000001  0.7710277100000000  0.0200483600000000   0.7289722900000000  0.8476826200000001  0.7700483600000000   0.7289722900000000  0.3476826200000000  0.4799516400000000   0.8476826200000001  0.2710277100000000  0.2299516400000000   0.6523173799999999  0.2289722900000000  0.7299516400000000   0.7710277100000000  0.1523173800000000  0.9799516400000000   0.5873738700000000  0.3827234300000000  0.2529095000000000   0.1172765700000000  0.5873738700000000  0.0029095000000000   0.6172765700000000  0.5873738700000000  0.7470905000000000   0.0873738700000000  0.3827234300000000  0.4970905000000000   0.9126261300000000  0.6172765700000000  0.4970905000000000   0.3827234300000000  0.4126261300000000  0.7470905000000000   0.8827234300000000  0.4126261300000000  0.0029095000000000   0.4126261300000000  0.6172765700000000  0.2529095000000000   0.2710277100000000  0.1523173800000000  0.7700483600000000   0.1523173800000000  0.2289722900000000  0.0200483600000000   0.3476826200000000  0.2710277100000000  0.5200483600000000   0.2289722900000000  0.3476826200000000  0.2700483600000000   0.2289722900000000  0.8476826200000001  0.9799516400000000   0.3476826200000000  0.7710277100000000  0.7299516400000000   0.1523173800000000  0.7289722900000000  0.2299516400000000   0.2710277100000000  0.6523173799999999  0.4799516400000000   0.9919916100000000  0.2029294800000000  0.4334214600000000   0.7029294800000000  0.0080083900000000  0.1834214600000000   0.2970705200000000  0.9919916100000000  0.1834214600000000   0.0080083900000000  0.7970705200000000  0.4334214600000000   0.5080083900000000  0.7970705200000000  0.3165785400000000   0.7970705200000000  0.9919916100000000  0.5665785400000001   0.2029294800000000  0.0080083900000000  0.5665785400000001   0.4919916100000000  0.2029294800000000  0.3165785400000000   0.4919916100000000  0.7029294800000000  0.9334214600000000   0.2029294800000000  0.5080083900000000  0.6834214599999999   0.7970705200000000  0.4919916100000000  0.6834214599999999   0.5080083900000000  0.2970705200000000  0.9334214600000000   0.0080083900000000  0.2970705200000000  0.8165785400000000   0.2970705200000000  0.4919916100000000  0.0665785400000000   0.7029294800000000  0.5080083900000000  0.0665785400000000   0.9919916100000000  0.7029294800000000  0.8165785400000000vasp-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     2     2     3 0.000 0.000 0.000