# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f1431249-b48b-400f-b921-3f2754d25bcd/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 Nd3Si2S8I / C2/c (15) / materials id 561126](https://mdr.nims.go.jp/datasets/64eaa277-3b9c-484a-a32c-24110c110473)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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 = 336.295700     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 Nd Si S I   1.0    15.6967219300000007    0.0000000000000000    0.0342920700000000     0.0000000000000000    7.7502932800000002    0.0000000000000000    -1.4886553899999999    0.0000000000000000   10.6225960500000003 Nd Si S I  12   8  32   4Direct   0.0000000000000000  0.5984565800000000  0.7500000000000000   0.1989658700000000  0.1223197500000000  0.6815999300000000   0.1989658700000000  0.8776802500000001  0.1815999300000000   0.3010341300000000  0.6223197499999999  0.8184000700000000   0.3010341300000000  0.3776802500000000  0.3184000700000000   0.0000000000000000  0.4015434200000000  0.2500000000000000   0.5000000000000000  0.0984565800000000  0.7500000000000000   0.6989658700000000  0.6223197499999999  0.6815999300000000   0.6989658700000000  0.3776802500000000  0.1815999300000000   0.8010341300000000  0.1223197500000000  0.8184000700000000   0.8010341300000000  0.8776802500000001  0.3184000700000000   0.5000000000000000  0.9015434200000000  0.2500000000000000   0.3400024600000000  0.9631040700000000  0.4706742900000000   0.1599975400000000  0.4631040700000000  0.0293257100000000   0.3400024600000000  0.0368959300000000  0.9706742900000001   0.1599975400000000  0.5368959300000000  0.5293257099999999   0.8400024600000000  0.4631040700000000  0.4706742900000000   0.6599975400000000  0.9631040700000000  0.0293257100000000   0.8400024600000000  0.5368959300000000  0.9706742900000001   0.6599975400000000  0.0368959300000000  0.5293257099999999   0.3509995200000000  0.1008330200000000  0.1639570900000000   0.2158878600000000  0.0708346800000000  0.4144253500000000   0.3509995200000000  0.8991669799999999  0.6639570900000000   0.3545143100000000  0.7516896600000000  0.3511540800000000   0.1490004800000000  0.6008330200000001  0.3360429100000000   0.4336871100000000  0.1556876400000000  0.4563989800000000   0.1454856900000000  0.7483103400000000  0.6488459200000001   0.2158878600000000  0.9291653200000000  0.9144253500000000   0.1490004800000000  0.3991669800000000  0.8360429100000000   0.2841121400000000  0.5708346799999999  0.0855746500000000   0.0663128900000000  0.3443123600000000  0.5436010200000000   0.4336871100000000  0.8443123600000000  0.9563989800000000   0.1454856900000000  0.2516896600000000  0.1488459200000000   0.3545143100000000  0.2483103400000000  0.8511540800000000   0.2841121400000000  0.4291653200000000  0.5855746500000000   0.0663128900000000  0.6556876400000000  0.0436010200000000   0.8509995200000000  0.6008330200000001  0.1639570900000000   0.7158878600000000  0.5708346799999999  0.4144253500000000   0.8509995200000000  0.3991669800000000  0.6639570900000000   0.8545143100000000  0.2516896600000000  0.3511540800000000   0.6490004800000000  0.1008330200000000  0.3360429100000000   0.9336871100000000  0.6556876400000000  0.4563989800000000   0.6454856900000000  0.2483103400000000  0.6488459200000001   0.7158878600000000  0.4291653200000000  0.9144253500000000   0.6490004800000000  0.8991669799999999  0.8360429100000000   0.7841121400000000  0.0708346800000000  0.0855746500000000   0.5663128900000001  0.8443123600000000  0.5436010200000000   0.9336871100000000  0.3443123600000000  0.9563989800000000   0.6454856900000000  0.7516896600000000  0.1488459200000000   0.8545143100000000  0.7483103400000000  0.8511540800000000   0.7841121400000000  0.9291653200000000  0.5855746500000000   0.5663128900000001  0.1556876400000000  0.0436010200000000   0.0000000000000000  0.0140502900000000  0.7500000000000000   0.0000000000000000  0.9859497100000000  0.2500000000000000   0.5000000000000000  0.5140502900000000  0.7500000000000000   0.5000000000000000  0.4859497100000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     3     2 0.000 0.000 0.000