# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/892289d3-7ac9-46f9-b44a-adf6ef3470e8/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 NaCaSiHO4 / P2_1 (4) / materials id 634418](https://mdr.nims.go.jp/datasets/e65211e3-9ef8-4d03-b3af-ef89dfec9db7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>  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>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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na Ca Si H O   1.0     5.3875246900000002    0.0000000000000000    0.0073605300000000     0.0000000000000000    7.0209723999999998    0.0000000000000000    -2.4450186800000000    0.0000000000000000    4.8766318699999998 Na Ca Si H O   2   2   2   2   8Direct   0.6389376000000000  0.2363433600000000  0.2576721700000000   0.3610624000000000  0.7363433600000000  0.7423278300000000   0.0023528700000000  0.4872647300000000  0.9959183000000000   0.9976471300000000  0.9872647300000000  0.0040817000000000   0.3394651000000000  0.2430245900000000  0.6255318900000000   0.6605349000000000  0.7430245900000000  0.3744681100000000   0.0214903700000000  0.9962425900000000  0.5195456500000000   0.9785096300000000  0.4962425900000000  0.4804543500000000   0.6745587000000000  0.2378116500000000  0.8071179800000000   0.3254413000000000  0.7378116500000000  0.1928820200000000   0.2340501700000000  0.2390263800000000  0.2939611400000000   0.7659498300000001  0.7390263800000000  0.7060388600000000   0.2024625400000000  0.4284421000000000  0.7056301000000000   0.7975374600000000  0.9284421000000000  0.2943699000000000   0.2029210000000000  0.0488446000000000  0.7021829200000000   0.7970790000000000  0.5488446000000000  0.2978170800000000vasp-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     4 0.000 0.000 0.000