# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/63e65f95-beca-4583-81e4-a6f9d4172b84/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 CsMgP(H6O5)2 / F-43m (216) / materials id 761178](https://mdr.nims.go.jp/datasets/e3107038-cfde-43f7-bb09-ee42350c7034)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   4</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   4</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  40</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 = 525.107700     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 Cs Mg P H O   1.0     9.9800370199999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9800370199999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9800370199999993 Cs Mg P H O   4   4   4  48  40Direct   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.0593124500000000  0.4406875500000000  0.2362427900000000   0.2362427900000000  0.4406875500000000  0.0593124500000000   0.0593124500000000  0.2637572100000000  0.0593124500000000   0.9406875500000000  0.2637572100000000  0.9406875500000000   0.7637572100000000  0.4406875500000000  0.9406875500000000   0.9406875500000000  0.4406875500000000  0.7637572100000000   0.4406875500000000  0.0593124500000000  0.2362427900000000   0.2637572100000000  0.0593124500000000  0.0593124500000000   0.4406875500000000  0.2362427900000000  0.0593124500000000   0.7362427899999999  0.0593124500000000  0.9406875500000000   0.5593124500000000  0.2362427900000000  0.9406875500000000   0.5593124500000000  0.0593124500000000  0.7637572100000000   0.0593124500000000  0.9406875500000000  0.7362427899999999   0.2362427900000000  0.9406875500000000  0.5593124500000000   0.0593124500000000  0.7637572100000000  0.5593124500000000   0.9406875500000000  0.7637572100000000  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0.9406875500000000  0.2362427900000000  0.5593124500000000   0.2362427900000000  0.0593124500000000  0.4406875500000000   0.0593124500000000  0.2362427900000000  0.4406875500000000   0.0593124500000000  0.0593124500000000  0.2637572100000000   0.5593124500000000  0.9406875500000000  0.2362427900000000   0.7362427899999999  0.9406875500000000  0.0593124500000000   0.5593124500000000  0.7637572100000000  0.0593124500000000   0.4406875500000000  0.7637572100000000  0.9406875500000000   0.2637572100000000  0.9406875500000000  0.9406875500000000   0.4406875500000000  0.9406875500000000  0.7637572100000000   0.9406875500000000  0.5593124500000000  0.2362427900000000   0.7637572100000000  0.5593124500000000  0.0593124500000000   0.9406875500000000  0.7362427899999999  0.0593124500000000   0.2362427900000000  0.5593124500000000  0.9406875500000000   0.0593124500000000  0.7362427899999999  0.9406875500000000   0.0593124500000000  0.5593124500000000  0.7637572100000000   0.5000000000000000  0.0000000000000000  0.2924994100000000   0.1600967700000000  0.3399032300000000  0.1600967700000000   0.0000000000000000  0.2075005900000000  0.0000000000000000   0.2075005900000000  0.0000000000000000  0.0000000000000000   0.7924994100000000  0.0000000000000000  0.0000000000000000   0.8399032300000000  0.3399032300000000  0.8399032300000000   0.5000000000000000  0.0000000000000000  0.7075005900000000   0.3399032300000000  0.1600967700000000  0.1600967700000000   0.5000000000000000  0.2924994100000000  0.0000000000000000   0.6600967700000000  0.1600967700000000  0.8399032300000000   0.5000000000000000  0.5000000000000000  0.7924994100000000   0.1600967700000000  0.8399032300000000  0.6600967700000000   0.0000000000000000  0.7075005900000000  0.5000000000000000   0.2075005900000000  0.5000000000000000  0.5000000000000000   0.7924994100000000  0.5000000000000000  0.5000000000000000   0.8399032300000000  0.8399032300000000  0.3399032300000000   0.5000000000000000  0.5000000000000000  0.2075005900000000   0.3399032300000000  0.6600967700000000  0.6600967700000000   0.5000000000000000  0.7924994100000000  0.5000000000000000   0.6600967700000000  0.6600967700000000  0.3399032300000000   0.0000000000000000  0.0000000000000000  0.7924994100000000   0.6600967700000000  0.3399032300000000  0.6600967700000000   0.5000000000000000  0.2075005900000000  0.5000000000000000   0.7075005900000000  0.0000000000000000  0.5000000000000000   0.2924994100000000  0.0000000000000000  0.5000000000000000   0.3399032300000000  0.3399032300000000  0.3399032300000000   0.0000000000000000  0.0000000000000000  0.2075005900000000   0.8399032300000000  0.1600967700000000  0.6600967700000000   0.0000000000000000  0.2924994100000000  0.5000000000000000   0.1600967700000000  0.1600967700000000  0.3399032300000000   0.0000000000000000  0.5000000000000000  0.2924994100000000   0.6600967700000000  0.8399032300000000  0.1600967700000000   0.5000000000000000  0.7075005900000000  0.0000000000000000   0.7075005900000000  0.5000000000000000  0.0000000000000000   0.2924994100000000  0.5000000000000000  0.0000000000000000   0.3399032300000000  0.8399032300000000  0.8399032300000000   0.0000000000000000  0.5000000000000000  0.7075005900000000   0.8399032300000000  0.6600967700000000  0.1600967700000000   0.0000000000000000  0.7924994100000000  0.0000000000000000   0.1600967700000000  0.6600967700000000  0.8399032300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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