# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3f0db316-1002-45e7-ac20-ba7b218d6a71/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 Ca2Ga2Si(HO4)2 / I-4 (82) / materials id 760729](https://mdr.nims.go.jp/datasets/cb2d2198-ce23-4738-b2b8-91795bef17ba)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 Ca Ga Si H O   1.0     8.8966153099999996   -0.0000000200000000    0.0000000000000000     0.0000000200000000    8.8966153099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9349746499999991 Ca Ga Si H O   8   8   4   8  32Direct   0.6383075400000000  0.3618139600000000  0.3581685800000000   0.1381860400000000  0.1383075400000000  0.1418314200000000   0.3616924600000000  0.6381860400000000  0.3581685800000000   0.8618139600000000  0.8616924600000000  0.1418314200000000   0.1383075400000000  0.8618139600000000  0.8581685800000000   0.6381860400000000  0.6383075400000000  0.6418314199999999   0.8616924600000000  0.1381860400000000  0.8581685800000000   0.3618139600000000  0.3616924600000000  0.6418314199999999   0.0000448100000000  0.2561005800000000  0.5000197800000000   0.2438994200000000  0.5000448100000000  0.9999802200000000   0.2561005800000000  0.9999551900000000  0.4999802200000000   0.4999551900000000  0.2438994200000000  0.0000197800000000   0.5000448100000000  0.7561005800000000  0.0000197800000000   0.7438994200000000  0.0000448100000000  0.4999802200000000   0.7561005800000000  0.4999551900000000  0.9999802200000000   0.9999551900000000  0.7438994200000000  0.5000197800000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.1881720200000000  0.8120837300000000  0.1542552300000000   0.8118279800000000  0.1879162700000000  0.1542552300000000   0.3120837300000000  0.3118279800000000  0.3457447700000000   0.6879162700000000  0.6881720200000000  0.3457447700000000   0.6881720200000000  0.3120837300000000  0.6542552300000000   0.3118279800000000  0.6879162700000000  0.6542552300000000   0.8120837300000000  0.8118279800000000  0.8457447700000000   0.1879162700000000  0.1881720200000000  0.8457447700000000   0.8495891500000000  0.1504450700000000  0.5919315900000000   0.8760280400000000  0.5890061200000001  0.1461584500000000   0.3846808800000000  0.6152129800000000  0.6158945800000000   0.9109938800000000  0.3760280400000000  0.3538415500000000   0.0890061200000000  0.6239719600000000  0.3538415500000000   0.1153191200000000  0.8847870200000000  0.1158945800000000   0.1152129800000000  0.1153191200000000  0.8841054200000000   0.1239719600000000  0.4109938800000000  0.1461584500000000   0.1504450700000000  0.1504108500000000  0.4080684100000000   0.6504108500000000  0.3495549300000000  0.0919315900000000   0.3495549300000000  0.3495891500000000  0.9080684100000000   0.3760796600000000  0.9109118100000000  0.3538389800000000   0.3847870200000000  0.3846808800000000  0.3841054200000000   0.4109118100000000  0.1239203400000000  0.1461610200000000   0.5890881900000000  0.8760796600000000  0.1461610200000000   0.6239203400000000  0.0890881900000000  0.3538389800000000   0.3495891500000000  0.6504450700000000  0.0919315900000000   0.3760280400000000  0.0890061200000000  0.6461584499999999   0.8846808800000000  0.1152129800000000  0.1158945800000000   0.4109938800000000  0.8760280400000000  0.8538415500000001   0.5890061200000001  0.1239719600000000  0.8538415500000001   0.6153191200000000  0.3847870200000000  0.6158945800000000   0.6152129800000000  0.6153191200000000  0.3841054200000000   0.6239719600000000  0.9109938800000000  0.6461584499999999   0.6504450700000000  0.6504108500000000  0.9080684100000000   0.1504108500000000  0.8495549300000000  0.5919315900000000   0.8495549300000000  0.8495891500000000  0.4080684100000000   0.8760796600000000  0.4109118100000000  0.8538389800000000   0.8847870200000000  0.8846808800000000  0.8841054200000000   0.9109118100000000  0.6239203400000000  0.6461610200000000   0.0890881900000000  0.3760796600000000  0.6461610200000000   0.1239203400000000  0.5890881900000000  0.8538389800000000vasp-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     2     2 0.000 0.000 0.000