# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/03036b34-cf46-42a8-8fd3-866ae17d7849/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 CaP2(HO)4 / C2/c (15) / materials id 24130](https://mdr.nims.go.jp/datasets/6cb0630b-ef81-4a0d-853c-256c0999b17c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 H O P Ca   1.0    15.1471210700000007    0.0000000000000000    0.0493338700000000     0.0000000000000000    5.6679972200000002    0.0000000000000000    -1.3865767099999999    0.0000000000000000    6.3721989600000004 H O P Ca  16  16   8   4Direct   0.7197933599999999  0.8171688900000000  0.6292782000000000   0.7802066400000001  0.3171688900000000  0.8707218000000000   0.7802066400000001  0.6828311100000000  0.3707218000000000   0.7197933599999999  0.1828311100000000  0.1292782000000000   0.6743047300000000  0.7314123000000000  0.9274557999999999   0.8256952700000000  0.2314123000000000  0.5725442000000001   0.8256952700000000  0.7685877000000000  0.0725442000000000   0.6743047300000000  0.2685877000000000  0.4274558000000000   0.2197933600000000  0.3171688900000000  0.6292782000000000   0.2802066400000000  0.8171688900000000  0.8707218000000000   0.2802066400000000  0.1828311100000000  0.3707218000000000   0.2197933600000000  0.6828311100000000  0.1292782000000000   0.1743047300000000  0.2314123000000000  0.9274557999999999   0.3256952700000000  0.7314123000000000  0.5725442000000001   0.3256952700000000  0.2685877000000000  0.0725442000000000   0.1743047300000000  0.7685877000000000  0.4274558000000000   0.9251029500000000  0.1364002100000000  0.8949074000000000   0.5748970500000000  0.6364002100000000  0.6050926000000000   0.6099471300000000  0.9301098000000000  0.2316542000000000   0.8900528700000000  0.4301098000000000  0.2683458000000000   0.8900528700000000  0.5698902000000000  0.7683458000000000   0.6099471300000000  0.0698902000000000  0.7316541999999999   0.9251029500000000  0.8635997900000000  0.3949074000000000   0.5748970500000000  0.3635997900000000  0.1050926000000000   0.4251029500000000  0.6364002100000000  0.8949074000000000   0.0748970500000000  0.1364002100000000  0.6050926000000000   0.1099471300000000  0.4301098000000000  0.2316542000000000   0.3900528700000000  0.9301098000000000  0.2683458000000000   0.3900528700000000  0.0698902000000000  0.7683458000000000   0.1099471300000000  0.5698902000000000  0.7316541999999999   0.4251029500000000  0.3635997900000000  0.3949074000000000   0.0748970500000000  0.8635997900000000  0.1050926000000000   0.6420943400000000  0.8187208699999999  0.7203699800000001   0.8579056600000000  0.3187208700000000  0.7796300200000000   0.8579056600000000  0.6812791300000001  0.2796300200000000   0.6420943400000000  0.1812791300000000  0.2203699800000000   0.1420943400000000  0.3187208700000000  0.7203699800000001   0.3579056600000000  0.8187208699999999  0.7796300200000000   0.3579056600000000  0.1812791300000000  0.2796300200000000   0.1420943400000000  0.6812791300000001  0.2203699800000000   0.0000000000000000  0.8336946700000000  0.7500000000000000   0.0000000000000000  0.1663053300000000  0.2500000000000000   0.5000000000000000  0.3336946700000000  0.7500000000000000   0.5000000000000000  0.6663053299999999  0.2500000000000000vasp-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     1     3     3 0.000 0.000 0.000