# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cbaeadea-57bb-4661-84c8-3b828b4a6cc3/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 Rb2NaZn2H5(C2O7)2 / P2_1/c (14) / materials id 766230](https://mdr.nims.go.jp/datasets/04ed492a-a325-4a56-9737-481f9238ad8e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  20</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  56</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 Rb Na Zn H C O   1.0     5.1927737100000000    0.0000000000000000   -0.0068259400000000     0.0000000000000000   11.3006246600000004    0.0000000000000000    -4.8323951699999999    0.0000000000000000   10.6605046199999993 Rb Na Zn H C O   4   2   4  10   8  28Direct   0.9587854900000000  0.1658217600000000  0.9236942800000000   0.0412145100000000  0.6658217600000000  0.5763057200000000   0.9587854900000000  0.3341782400000000  0.4236942800000000   0.0412145100000000  0.8341782400000000  0.0763057200000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3283563900000000  0.3913932500000000  0.7942643500000000   0.6716436100000001  0.8913932500000000  0.7057356500000000   0.3283563900000000  0.1086067500000000  0.2942643500000000   0.6716436100000001  0.6086067500000000  0.2057356500000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.9494868500000000  0.6960670200000000  0.8233309100000000   0.6211662900000000  0.6682720900000000  0.7791401600000000   0.3788337100000000  0.1682720900000000  0.7208598399999999   0.0505131500000000  0.1960670200000000  0.6766690900000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.9494868500000000  0.8039329800000000  0.3233309100000000   0.6211662900000000  0.8317279100000000  0.2791401600000000   0.3788337100000000  0.3317279100000000  0.2208598400000000   0.0505131500000000  0.3039329800000000  0.1766690900000000   0.4291858600000000  0.6238799400000000  0.9348043900000000   0.2885978800000000  0.9286235800000000  0.8173100600000001   0.7114021200000000  0.4286235800000000  0.6826899399999999   0.5708141400000000  0.1238799400000000  0.5651956100000000   0.4291858600000000  0.8761200600000000  0.4348043900000000   0.2885978800000000  0.5713764200000000  0.3173100600000000   0.7114021200000000  0.0713764200000000  0.1826899400000000   0.5708141400000000  0.3761200600000000  0.0651956100000000   0.3338407800000000  0.3849796900000000  0.9647013300000000   0.2061195600000000  0.6627344600000000  0.9434499700000000   0.5266715900000001  0.9596921700000000  0.9094734799999999   0.4275401200000000  0.5916722100000000  0.8281718000000000   0.0562461600000000  0.9378399100000000  0.8312280700000000   0.7042931000000000  0.3894570500000000  0.7847168800000000   0.2459218600000000  0.2145533900000000  0.7478600200000001   0.7540781400000001  0.7145533900000001  0.7521399800000000   0.2957069000000000  0.8894570500000000  0.7152831200000000   0.5724598800000000  0.0916722100000000  0.6718282000000000   0.9437538400000000  0.4378399100000000  0.6687719300000000   0.4733284100000000  0.4596921700000000  0.5905265200000001   0.7938804400000000  0.1627344600000000  0.5565500299999999   0.6661592199999999  0.8849796900000000  0.5352986700000000   0.3338407800000000  0.1150203100000000  0.4647013300000000   0.2061195600000000  0.8372655400000000  0.4434499700000000   0.5266715900000001  0.5403078299999999  0.4094734800000000   0.0562461600000000  0.5621600900000000  0.3312280700000000   0.4275401200000000  0.9083277900000000  0.3281718000000000   0.7042931000000000  0.1105429500000000  0.2847168800000000   0.2459218600000000  0.2854466100000000  0.2478600200000000   0.7540781400000001  0.7854466099999999  0.2521399800000000   0.2957069000000000  0.6105429499999999  0.2152831200000000   0.9437538400000000  0.0621600900000000  0.1687719300000000   0.5724598800000000  0.4083277900000000  0.1718282000000000   0.4733284100000000  0.0403078300000000  0.0905265200000000   0.7938804400000000  0.3372655400000000  0.0565500300000000   0.6661592199999999  0.6150203100000000  0.0352986700000000vasp-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     2     2 0.000 0.000 0.000