# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f121317c-2e90-4603-baea-64260bf4fbcc/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 Nd5As2ClO10 / C2/m (12) / materials id 558340](https://mdr.nims.go.jp/datasets/33eb7bd6-ef22-425a-b992-474924e5dc65)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</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>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>   8</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 As Cl O   1.0    12.3851060600000000    0.0000000000000000    0.0261145700000000     0.0000000000000000    5.6533566200000003    0.0000000000000000    -3.9678708100000000    0.0000000000000000    8.0203841300000001 Nd As Cl O  10   4   2  20Direct   0.0002415200000000  0.5000000000000000  0.7069214900000000   0.2534430100000000  0.0000000000000000  0.8701085000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7465569900000000  0.0000000000000000  0.1298915000000000   0.9997584800000000  0.5000000000000000  0.2930785100000000   0.5002415200000000  0.0000000000000000  0.7069214900000000   0.7534430100000000  0.5000000000000000  0.8701085000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2465569900000000  0.5000000000000000  0.1298915000000000   0.4997584800000000  0.0000000000000000  0.2930785100000000   0.7141763600000000  0.5000000000000000  0.3955630500000000   0.2858236400000000  0.5000000000000000  0.6044369500000000   0.2141763600000000  0.0000000000000000  0.3955630500000000   0.7858236400000000  0.0000000000000000  0.6044369500000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.1207372000000000  0.2531560400000000  0.9161971100000000   0.6406537200000000  0.7352885700000000  0.2481020700000000   0.8588356100000000  0.5000000000000000  0.4002377600000000   0.1411643900000000  0.5000000000000000  0.5997622400000000   0.1207372000000000  0.7468439600000000  0.9161971100000000   0.8792628000000000  0.2531560400000000  0.0838028900000000   0.6406537200000000  0.2647114300000000  0.2481020700000000   0.8792628000000000  0.7468439600000000  0.0838028900000000   0.3593462800000000  0.7352885700000000  0.7518979299999999   0.3593462800000000  0.2647114300000000  0.7518979299999999   0.6207372000000000  0.7531560400000000  0.9161971100000000   0.1406537200000000  0.2352885700000000  0.2481020700000000   0.3588356100000000  0.0000000000000000  0.4002377600000000   0.6411643899999999  0.0000000000000000  0.5997622400000000   0.6207372000000000  0.2468439600000000  0.9161971100000000   0.3792628000000000  0.7531560400000000  0.0838028900000000   0.1406537200000000  0.7647114300000000  0.2481020700000000   0.3792628000000000  0.2468439600000000  0.0838028900000000   0.8593462800000000  0.2352885700000000  0.7518979299999999   0.8593462800000000  0.7647114300000000  0.7518979299999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     2 0.000 0.000 0.000