# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7c08691e-0209-4cdd-9d3e-3c916fb4d678/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 Ca4Cl6O / P6_3mc (186) / materials id 23326](https://mdr.nims.go.jp/datasets/58e10f68-6abf-482d-b60f-2ac1c72caff9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell O Cl Ca   1.0     8.9552469699999993    0.0000000000000000    0.0000000000000000    -4.4776234800000001    7.7554713700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7807844800000003 O Cl Ca   2  12   8Direct   0.6666666700000000  0.3333333300000000  0.3950849900000000   0.3333333300000000  0.6666666700000000  0.8950849900000000   0.8620704800000000  0.1379295200000000  0.1152247200000000   0.1379295200000000  0.2758590300000000  0.6152247200000001   0.7241409700000000  0.8620704800000000  0.6152247200000001   0.2758590300000000  0.1379295200000000  0.1152247200000000   0.8620704800000000  0.7241409700000000  0.1152247200000000   0.1379295200000000  0.8620704800000000  0.6152247200000001   0.4639210800000000  0.5360789200000000  0.2909755700000000   0.5360789200000000  0.0721578500000000  0.7909755700000000   0.9278421500000000  0.4639210800000000  0.7909755700000000   0.0721578500000000  0.5360789200000000  0.2909755700000000   0.4639210800000000  0.9278421500000000  0.2909755700000000   0.5360789200000000  0.4639210800000000  0.7909755700000000   0.8016586100000000  0.1983413900000000  0.5005890500000000   0.1983413900000000  0.3966828000000000  0.0005890500000000   0.6033172000000000  0.8016586100000000  0.0005890500000000   0.3966828000000000  0.1983413900000000  0.5005890500000000   0.8016586100000000  0.6033172000000000  0.5005890500000000   0.1983413900000000  0.8016586100000000  0.0005890500000000   0.6666666700000000  0.3333333300000000  0.0730570100000000   0.3333333300000000  0.6666666700000000  0.5730570100000000vasp-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