# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4809f2e3-c26b-46f8-acd7-b49ec4b8b209/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 Ca(YS2)2 / Pnma (62) / materials id 18642](https://mdr.nims.go.jp/datasets/8e5000dd-82e3-4020-8c3b-8a232e4f72de)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell S Ca Y   1.0    12.8088272399999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.8568655100000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.9648659100000003 S Ca Y  16   4   8Direct   0.9722602800000000  0.2500000000000000  0.6172075600000000   0.0277397200000000  0.7500000000000000  0.3827924400000000   0.4722602800000000  0.2500000000000000  0.8827924400000000   0.5277397200000000  0.7500000000000000  0.1172075600000000   0.7427288400000001  0.7500000000000000  0.5253963200000000   0.2572711600000000  0.2500000000000000  0.4746036800000000   0.2427288400000000  0.7500000000000000  0.9746036800000000   0.7572711599999999  0.2500000000000000  0.0253963200000000   0.5356161699999999  0.2500000000000000  0.3834500900000000   0.4643838300000000  0.7500000000000000  0.6165499100000000   0.0356161700000000  0.2500000000000000  0.1165499100000000   0.9643838300000001  0.7500000000000000  0.8834500900000000   0.7817395100000000  0.7500000000000000  0.2649814800000000   0.2182604900000000  0.2500000000000000  0.7350185200000000   0.2817395100000000  0.7500000000000000  0.2350185200000000   0.7182604900000000  0.2500000000000000  0.7649814800000000   0.6314189400000000  0.7500000000000000  0.9185219099999999   0.3685810600000000  0.2500000000000000  0.0814780900000000   0.1314189400000000  0.7500000000000000  0.5814780900000001   0.8685810600000000  0.2500000000000000  0.4185219100000000   0.8930312200000000  0.7500000000000000  0.0854109900000000   0.1069687800000000  0.2500000000000000  0.9145890100000000   0.3930312200000000  0.7500000000000000  0.4145890100000000   0.6069687800000000  0.2500000000000000  0.5854109900000000   0.6459002899999999  0.2500000000000000  0.2026642100000000   0.3540997100000000  0.7500000000000000  0.7973357900000000   0.1459002900000000  0.2500000000000000  0.2973357900000000   0.8540997100000001  0.7500000000000000  0.7026642100000000vasp-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     2     5     2 0.000 0.000 0.000