# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/81fdf929-19b2-4b28-9178-d5f9b288c95a/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 CaSiBHO5 / P2_1/c (14) / materials id 554371](https://mdr.nims.go.jp/datasets/63d5c666-5d94-4f75-941f-a1674984ae0c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     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>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </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>  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 Ca Si B H O   1.0     4.8242934799999997    0.0000000000000000   -0.0050575800000000     0.0000000000000000    7.5799629900000003    0.0000000000000000    -0.0467586700000000    0.0000000000000000    9.6225613499999998 Ca Si B H O   4   4   4   4  20Direct   0.4915772900000000  0.1062835100000000  0.3367467000000000   0.5084227100000001  0.8937164900000000  0.6632533000000000   0.4915772900000000  0.3937164900000000  0.8367467000000000   0.5084227100000001  0.6062835100000000  0.1632533000000000   0.0299030800000000  0.7315612899999999  0.9162423300000000   0.0299030800000000  0.7684387100000000  0.4162423300000000   0.9700969200000000  0.2315612900000000  0.5837576700000000   0.9700969200000000  0.2684387100000000  0.0837576700000000   0.9282305200000001  0.9120401000000000  0.1588962400000000   0.0717694800000000  0.0879599000000000  0.8411037600000000   0.0717694800000000  0.4120401000000000  0.3411037600000000   0.9282305200000001  0.5879599000000000  0.6588962400000000   0.6963608900000000  0.0318840700000000  0.9245653900000000   0.3036391100000000  0.5318840700000000  0.5754346100000001   0.3036391100000000  0.9681159300000000  0.0754346100000000   0.6963608900000000  0.4681159300000000  0.4245653900000000   0.2378574800000000  0.9149957300000000  0.1629920100000000   0.2588178000000000  0.9065482200000000  0.4646705200000000   0.1759526200000000  0.3024631800000000  0.4582536100000000   0.1906118400000000  0.9099099700000000  0.8547667600000000   0.2378574800000000  0.5850042700000000  0.6629920100000000   0.1795048100000000  0.3357225500000000  0.2110240700000000   0.2588178000000000  0.5934517800000000  0.9646705200000000   0.8093881600000000  0.4099099700000000  0.6452332400000000   0.7621425200000000  0.0850042700000000  0.8370079900000000   0.7411822000000000  0.4065482200000000  0.0353294800000000   0.8093881600000000  0.0900900300000000  0.1452332400000000   0.8204951900000000  0.8357225500000001  0.2889759300000000   0.7411822000000000  0.0934517800000000  0.5353294800000000   0.1906118400000000  0.5900900300000000  0.3547667600000000   0.8240473800000000  0.8024631799999999  0.0417463900000000   0.7621425200000000  0.4149957300000000  0.3370079900000000   0.8240473800000000  0.6975368200000001  0.5417463900000000   0.1759526200000000  0.1975368200000000  0.9582536100000000   0.1795048100000000  0.1642774500000000  0.7110240700000000   0.8204951900000000  0.6642774499999999  0.7889759300000000vasp-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     4     3     2 0.000 0.000 0.000