# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a0621b49-c8d1-4908-9562-f8dfcc07baae/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 Cd(PO3)2 / P2_12_12_1 (19) / materials id 557614](https://mdr.nims.go.jp/datasets/2050a537-82d8-4a1f-b903-d99966ec9bd0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  96</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 Cd P O   1.0     7.4133701900000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4852549699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5251113600000004 Cd P O   4   8  24Direct   0.0204142800000000  0.1410923700000000  0.2095184900000000   0.9795857200000000  0.6410923700000000  0.2904815100000000   0.5204142800000000  0.3589076300000000  0.7904815100000000   0.4795857200000000  0.8589076300000000  0.7095184900000000   0.8811384500000000  0.0597716900000000  0.8405466900000000   0.3811384500000000  0.4402283100000000  0.1594533100000000   0.6188615500000000  0.9402283100000000  0.3405466900000000   0.1563650400000000  0.1621587100000000  0.5960686399999999   0.1188615500000000  0.5597716900000000  0.6594533100000000   0.6563650400000001  0.3378412900000000  0.4039313600000000   0.3436349600000000  0.8378412900000000  0.0960686400000000   0.8436349599999999  0.6621587099999999  0.9039313600000000   0.1634261800000000  0.0991302800000000  0.4311659500000000   0.0404605700000000  0.6842153100000000  0.5402800300000000   0.6715466500000000  0.6455678600000000  0.8106407600000000   0.5404605700000000  0.8157846900000000  0.4597199700000000   0.1715466500000000  0.8544321400000000  0.1893592400000000   0.4948225000000000  0.4409700500000000  0.3189306700000000   0.9161692400000000  0.8622716400000000  0.9012166900000000   0.9948225000000001  0.0590299500000000  0.6810693299999999   0.5051774999999998  0.9409700500000000  0.1810693300000000   0.4595394300000000  0.3157846900000000  0.0402800300000000   0.3146491100000000  0.5817558000000000  0.7046658600000000   0.9595394300000000  0.1842153100000000  0.9597199700000000   0.8365738200000000  0.5991302800000000  0.0688340500000000   0.1853508900000000  0.4182442000000000  0.2046658600000000   0.8284533500000000  0.3544321400000000  0.3106407600000000   0.0051775000000000  0.5590299500000000  0.8189306700000000   0.6634261800000000  0.4008697200000000  0.5688340500000000   0.3284533500000000  0.1455678600000000  0.6893592399999999   0.5838307600000000  0.1377283600000000  0.4012166900000000   0.8146491100000000  0.9182442000000000  0.2953341400000000   0.6853508900000000  0.0817558000000000  0.7953341400000000   0.4161692400000000  0.6377283600000000  0.0987833100000000   0.3365738200000000  0.9008697200000000  0.9311659500000000   0.0838307600000000  0.3622716400000000  0.5987833100000000vasp-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     3     3     2 0.000 0.000 0.000