# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/59861077-2489-43b7-8c2a-b0411e4f58b3/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 Ca5P8 / C2/m (12) / materials id 28879](https://mdr.nims.go.jp/datasets/01b2b460-6a1d-4bfa-8c59-f42d38505295)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  64</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ca P   1.0     6.8355063200000004    0.0000000000000000    0.0056750200000000     0.0000000000000000   11.7837054999999999    0.0000000000000000    -2.3064499100000000    0.0000000000000000    7.0243006899999996 Ca P  10  16Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.6756536200000001  0.5000000000000000   0.5000000000000000  0.3243463800000000  0.5000000000000000   0.5000000000000000  0.1652076500000000  0.0000000000000000   0.5000000000000000  0.8347923500000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.1756536200000000  0.5000000000000000   0.0000000000000000  0.8243463799999999  0.5000000000000000   0.0000000000000000  0.6652076499999999  0.0000000000000000   0.0000000000000000  0.3347923500000000  0.0000000000000000   0.2247938000000000  0.0000000000000000  0.7560317800000000   0.7752062000000000  0.0000000000000000  0.2439682200000000   0.7670425900000000  0.1540543000000000  0.7601114900000000   0.2329574100000000  0.1540543000000000  0.2398885100000000   0.2329574100000000  0.8459457000000000  0.2398885100000000   0.7670425900000000  0.8459457000000000  0.7601114900000000   0.9473024300000000  0.0000000000000000  0.8353561700000001   0.0526975700000000  0.0000000000000000  0.1646438300000000   0.7247938000000000  0.5000000000000000  0.7560317800000000   0.2752062000000000  0.5000000000000000  0.2439682200000000   0.2670425900000000  0.6540543000000000  0.7601114900000000   0.7329574100000000  0.6540543000000000  0.2398885100000000   0.7329574100000000  0.3459457000000000  0.2398885100000000   0.2670425900000000  0.3459457000000000  0.7601114900000000   0.4473024300000000  0.5000000000000000  0.8353561700000001   0.5526975700000001  0.5000000000000000  0.1646438300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     2     3 0.000 0.000 0.000