# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d663afce-4ed4-4ee6-9616-b88a54738ac2/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 Nd3Si2ClO8 / C2/c (15) / materials id 560830](https://mdr.nims.go.jp/datasets/c4b148e6-e84f-405a-b5c9-06810e591004)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     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>   8</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  64</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 Si Cl O   1.0    13.9752202299999997    0.0000000000000000   -0.0157212000000000     0.0000000000000000    6.3887594900000000    0.0000000000000000    -1.2400247099999999    0.0000000000000000    8.6667381900000002 Nd Si Cl O  12   8   4  32Direct   0.1862775100000000  0.3925704800000000  0.1727123400000000   0.3137224900000000  0.8925704800000001  0.3272876600000000   0.1862775100000000  0.6074295199999999  0.6727123400000000   0.0000000000000000  0.0758221000000000  0.7500000000000000   0.3137224900000000  0.1074295200000000  0.8272876600000000   0.0000000000000000  0.9241779000000000  0.2500000000000000   0.6862775100000000  0.8925704800000001  0.1727123400000000   0.8137224900000000  0.3925704800000000  0.3272876600000000   0.6862775100000000  0.1074295200000000  0.6727123400000000   0.5000000000000000  0.5758221000000000  0.7500000000000000   0.8137224900000000  0.6074295199999999  0.8272876600000000   0.5000000000000000  0.4241779000000000  0.2500000000000000   0.1581419300000000  0.9465087300000000  0.0260304300000000   0.1581419300000000  0.0534912700000000  0.5260304300000000   0.3418580700000000  0.4465087300000000  0.4739695700000000   0.3418580700000000  0.5534912700000000  0.9739695700000000   0.6581419300000000  0.4465087300000000  0.0260304300000000   0.6581419300000000  0.5534912700000000  0.5260304300000000   0.8418580700000000  0.9465087300000000  0.4739695700000000   0.8418580700000000  0.0534912700000000  0.9739695700000000   0.0000000000000000  0.5227882500000001  0.7500000000000000   0.0000000000000000  0.4772117500000000  0.2500000000000000   0.5000000000000000  0.0227882500000000  0.7500000000000000   0.5000000000000000  0.9772117500000000  0.2500000000000000   0.3462208900000000  0.3886256400000000  0.6561456500000000   0.3546596600000000  0.2604413600000000  0.3521163600000000   0.1537791100000000  0.1113743600000000  0.3438543500000000   0.2637195900000000  0.9404705900000000  0.5812132100000000   0.0758141500000000  0.1289475000000000  0.0342555800000000   0.2637195900000000  0.0595294100000000  0.0812132100000000   0.4241858500000000  0.3710525000000000  0.9657444200000000   0.1453403400000000  0.7604413600000000  0.1478836400000000   0.1537791100000000  0.8886256400000000  0.8438543500000000   0.3546596600000000  0.7395586400000000  0.8521163600000000   0.4241858500000000  0.6289475000000000  0.4657444200000000   0.2362804100000000  0.4404705900000000  0.9187867900000000   0.1453403400000000  0.2395586400000000  0.6478836400000000   0.2362804100000000  0.5595294100000000  0.4187867900000000   0.3462208900000000  0.6113743600000000  0.1561456500000000   0.0758141500000000  0.8710525000000000  0.5342555800000000   0.8462208900000000  0.8886256400000000  0.6561456500000000   0.8546596600000000  0.7604413600000000  0.3521163600000000   0.6537791100000000  0.6113743600000000  0.3438543500000000   0.7637195900000000  0.4404705900000000  0.5812132100000000   0.5758141500000000  0.6289475000000000  0.0342555800000000   0.7637195900000000  0.5595294100000000  0.0812132100000000   0.9241858500000000  0.8710525000000000  0.9657444200000000   0.6453403400000000  0.2604413600000000  0.1478836400000000   0.6537791100000000  0.3886256400000000  0.8438543500000000   0.8546596600000000  0.2395586400000000  0.8521163600000000   0.9241858500000000  0.1289475000000000  0.4657444200000000   0.7362804100000000  0.9404705900000000  0.9187867900000000   0.6453403400000000  0.7395586400000000  0.6478836400000000   0.7362804100000000  0.0595294100000000  0.4187867900000000   0.8462208900000000  0.1113743600000000  0.1561456500000000   0.5758141500000000  0.3710525000000000  0.5342555800000000vasp-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     1     3     2 0.000 0.000 0.000