# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2b1d7c41-9d69-4944-8b0a-c263e92363f5/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 Ca2SiH2O5 / Pbca (61) / materials id 541431](https://mdr.nims.go.jp/datasets/d08c1ccc-b855-4f3e-b5d2-ebfc9d775b7a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 Si O H   1.0     9.0513225199999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6545887100000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3955254099999994 Ca Si O H  16   8  40  16Direct   0.8308887500000000  0.0700956000000000  0.0197475600000000   0.3308887500000000  0.4299044000000000  0.9802524400000000   0.6691112500000000  0.9299044000000000  0.5197475600000000   0.1691112500000000  0.5700955999999999  0.4802524400000000   0.1691112500000000  0.9299044000000000  0.9802524400000000   0.6691112500000000  0.5700955999999999  0.0197475600000000   0.3308887500000000  0.0700956000000000  0.4802524400000000   0.8308887500000000  0.4299044000000000  0.5197475600000000   0.9942905700000000  0.3903811300000000  0.1564824600000000   0.4942905700000000  0.1096188700000000  0.8435175400000000   0.5057094300000000  0.6096188700000000  0.6564824600000000   0.0057094300000000  0.8903811300000000  0.3435175400000000   0.0057094300000000  0.6096188700000000  0.8435175400000000   0.5057094300000000  0.8903811300000000  0.1564824600000000   0.4942905700000000  0.3903811300000000  0.3435175400000000   0.9942905700000000  0.1096188700000000  0.6564824600000000   0.7842750700000000  0.1585444400000000  0.3341244500000000   0.2842750700000000  0.3414555600000000  0.6658755500000000   0.7157249299999999  0.8414555600000000  0.8341244500000000   0.2157249300000000  0.6585444400000000  0.1658755500000000   0.2157249300000000  0.8414555600000000  0.6658755500000000   0.7157249299999999  0.6585444400000000  0.3341244500000000   0.2842750700000000  0.1585444400000000  0.1658755500000000   0.7842750700000000  0.3414555600000000  0.8341244500000000   0.8605590300000000  0.0618388100000000  0.4476921800000000   0.3605590300000000  0.4381611900000000  0.5523078200000000   0.6394409700000000  0.9381611900000000  0.9476921800000000   0.1394409700000000  0.5618388100000000  0.0523078200000000   0.1394409700000000  0.9381611900000000  0.5523078200000000   0.6394409700000000  0.5618388100000000  0.4476921800000000   0.3605590300000000  0.0618388100000000  0.0523078200000000   0.8605590300000000  0.4381611900000000  0.9476921800000000   0.6497206300000000  0.0749815500000000  0.2496586000000000   0.1497206300000000  0.4250184500000000  0.7503413999999999   0.8502793700000000  0.9250184500000000  0.7496586000000001   0.3502793700000000  0.5749815500000000  0.2503414000000000   0.3502793700000000  0.9250184500000000  0.7503413999999999   0.8502793700000000  0.5749815500000000  0.2496586000000000   0.1497206300000000  0.0749815500000000  0.2503414000000000   0.6497206300000000  0.4250184500000000  0.7496586000000001   0.9044882800000000  0.1912952200000000  0.2090547100000000   0.4044882800000000  0.3087047800000000  0.7909452900000000   0.5955117200000000  0.8087047800000000  0.7090547100000000   0.0955117200000000  0.6912952200000000  0.2909452900000000   0.0955117200000000  0.8087047800000000  0.7909452900000000   0.5955117200000000  0.6912952200000000  0.2090547100000000   0.4044882800000000  0.1912952200000000  0.2909452900000000   0.9044882800000000  0.3087047800000000  0.7090547100000000   0.7035970600000000  0.2789114700000000  0.4054097900000000   0.2035970600000000  0.2210885300000000  0.5945902100000000   0.7964029400000000  0.7210885300000001  0.9054097900000000   0.2964029400000000  0.7789114699999999  0.0945902100000000   0.2964029400000000  0.7210885300000001  0.5945902100000000   0.7964029400000000  0.7789114699999999  0.4054097900000000   0.2035970600000000  0.2789114700000000  0.0945902100000000   0.7035970600000000  0.2210885300000000  0.9054097900000000   0.5482096500000000  0.3949945800000000  0.1036619700000000   0.0482096500000000  0.1050054200000000  0.8963380300000000   0.9517903500000000  0.6050054200000000  0.6036619700000000   0.4517903500000000  0.8949945800000000  0.3963380300000000   0.4517903500000000  0.6050054200000000  0.8963380300000000   0.9517903500000000  0.8949945800000000  0.1036619700000000   0.0482096500000000  0.3949945800000000  0.3963380300000000   0.5482096500000000  0.1050054200000000  0.6036619700000000   0.5504894800000000  0.1254715100000000  0.2602141400000000   0.0504894800000000  0.3745284900000000  0.7397858600000000   0.9495105200000000  0.8745284900000000  0.7602141400000000   0.4495105200000000  0.6254715100000000  0.2397858600000000   0.4495105200000000  0.8745284900000000  0.7397858600000000   0.9495105200000000  0.6254715100000000  0.2602141400000000   0.0504894800000000  0.1254715100000000  0.2397858600000000   0.5504894800000000  0.3745284900000000  0.7602141400000000   0.6016350100000001  0.3226341200000000  0.0630889800000000   0.1016350100000000  0.1773658800000000  0.9369110200000000   0.8983649900000000  0.6773658800000000  0.5630889800000001   0.3983649900000000  0.8226341200000000  0.4369110200000000   0.3983649900000000  0.6773658800000000  0.9369110200000000   0.8983649900000000  0.8226341200000000  0.0630889800000000   0.1016350100000000  0.3226341200000000  0.4369110200000000   0.6016350100000001  0.1773658800000000  0.5630889800000001vasp-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