# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/088c5896-372a-45de-9911-97cbbcd9f094/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 Ca5P3ClO12 / P6_3/m (176) / materials id 554236](https://mdr.nims.go.jp/datasets/4bdcf273-e3cf-48b7-ad5a-a6920df38388)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   4</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</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 Ca P Cl O   1.0     9.6849707499999997    0.0000000000000000    0.0000000000000000    -4.8424853800000003    8.3874306900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6307426400000002 Ca P Cl O  10   6   2  24Direct   0.0189311500000000  0.7559055600000000  0.7500000000000000   0.2630255800000000  0.0189311500000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.5045334400000000   0.2440944400000000  0.2630255800000000  0.7500000000000000   0.7559055600000000  0.7369744200000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.4954665600000000   0.9810688500000000  0.2440944400000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.9954665600000000   0.3333333300000000  0.6666666700000000  0.0045334400000000   0.7369744200000000  0.9810688500000000  0.7500000000000000   0.5878600600000000  0.6203432799999999  0.7500000000000000   0.0324832100000000  0.4121399400000000  0.7500000000000000   0.3796567200000000  0.9675167900000000  0.7500000000000000   0.4121399400000000  0.3796567200000000  0.2500000000000000   0.6203432799999999  0.0324832100000000  0.2500000000000000   0.9675167900000000  0.5878600600000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5005140200000000  0.1471906900000000  0.7500000000000000   0.6452932400000000  0.7308132700000001  0.5625026000000000   0.5339437700000000  0.1321294700000000  0.2500000000000000   0.4994859800000000  0.8528093100000000  0.2500000000000000   0.3547067600000000  0.2691867300000000  0.0625026000000000   0.8528093100000000  0.3533233300000000  0.7500000000000000   0.9144799600000000  0.6452932400000000  0.0625026000000000   0.2691867300000000  0.9144799600000000  0.5625026000000000   0.9144799600000000  0.6452932400000000  0.4374974000000000   0.1321294700000000  0.5981857200000000  0.7500000000000000   0.2691867300000000  0.9144799600000000  0.9374974000000000   0.5981857200000000  0.4660562300000000  0.2500000000000000   0.4018142800000000  0.5339437700000000  0.7500000000000000   0.0855200400000000  0.3547067600000000  0.9374974000000000   0.8678705300000000  0.4018142800000000  0.2500000000000000   0.3547067600000000  0.2691867300000000  0.4374974000000000   0.7308132700000001  0.0855200400000000  0.0625026000000000   0.1471906900000000  0.6466766700000000  0.2500000000000000   0.6452932400000000  0.7308132700000001  0.9374974000000000   0.0855200400000000  0.3547067600000000  0.5625026000000000   0.7308132700000001  0.0855200400000000  0.4374974000000000   0.4660562300000000  0.8678705300000000  0.7500000000000000   0.3533233300000000  0.5005140200000000  0.2500000000000000   0.6466766700000000  0.4994859800000000  0.7500000000000000vasp-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     2     2     3 0.000 0.000 0.000