# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/66ed0593-1946-400a-80ec-44739c0ae73f/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 CaPH3O4 / P2_1/c (14) / materials id 24170](https://mdr.nims.go.jp/datasets/0859ae08-b22a-4024-bea5-58629fba6e19)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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>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     7.5633406100000000    0.0000000000000000   -0.0099281500000000     0.0000000000000000    6.6903463299999997    0.0000000000000000    -2.6888420700000002    0.0000000000000000    7.3753346600000000 H O P Ca  12  16   4   4Direct   0.8072621700000000  0.0530646200000000  0.7231116500000000   0.1927378300000000  0.5530646200000000  0.7768883500000000   0.1927378300000000  0.9469353800000000  0.2768883500000000   0.8072621700000000  0.4469353800000000  0.2231116500000000   0.9991042999999999  0.0808319300000000  0.6817136900000000   0.0008957000000000  0.5808319300000000  0.8182863100000000   0.0008957000000000  0.9191680700000000  0.3182863100000000   0.9991042999999999  0.4191680700000000  0.1817136900000000   0.8930265600000000  0.7671056199999999  0.0093551800000000   0.1069734400000000  0.2671056200000000  0.4906448200000000   0.1069734400000000  0.2328943800000000  0.9906448200000000   0.8930265600000000  0.7328943800000001  0.5093551800000000   0.8588057500000000  0.0945404500000000  0.6270268299999999   0.4355764200000000  0.2075626100000000  0.5441129600000000   0.5644235799999999  0.7924373900000000  0.4558870400000000   0.4355764200000000  0.2924373900000000  0.0441129600000000   0.3218556900000000  0.5240109300000000  0.6387210100000000   0.6781443100000000  0.0240109300000000  0.8612789900000000   0.6781443100000000  0.4759890700000000  0.3612789900000000   0.3218556900000000  0.9759890700000000  0.1387210100000000   0.2314567900000000  0.4430405200000000  0.2969814800000000   0.7685432100000000  0.9430405200000000  0.2030185200000000   0.7685432100000000  0.5569594800000000  0.7030185200000000   0.2314567900000000  0.0569594800000000  0.7969814800000000   0.1411942500000000  0.9054595500000000  0.3729731700000000   0.8588057500000000  0.4054595500000000  0.1270268300000000   0.5644235799999999  0.7075626100000000  0.9558870400000000   0.1411942500000000  0.5945404500000000  0.8729731700000000   0.2728436600000000  0.1378954500000000  0.9887610100000001   0.7271563400000001  0.6378954500000000  0.5112389899999998   0.7271563400000001  0.8621045500000000  0.0112389900000000   0.2728436600000000  0.3621045500000000  0.4887610100000000   0.6112002300000000  0.1295951800000000  0.3516465100000000   0.3887997700000000  0.6295951799999999  0.1483534900000000   0.3887997700000000  0.8704048200000000  0.6483534900000000   0.6112002300000000  0.3704048200000000  0.8516465100000000vasp-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     3 0.000 0.000 0.000