# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dda411fc-7cc4-4d92-8edd-4dfdc0d857f6/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 Cd5P3ClO12 / P6_3/m (176) / materials id 23643](https://mdr.nims.go.jp/datasets/31b48f92-8a8b-4dd1-84fc-d36d19adb052)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  20</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 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 O P Cl Cd   1.0     9.7680931199999996    0.0000000000000000    0.0000000000000000    -4.8840465599999998    8.4594167900000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4740597199999996 O P Cl Cd  24   6   2  10Direct   0.3554004700000000  0.5059868300000000  0.2500000000000000   0.7310539800000000  0.0756091400000000  0.4415969900000000   0.6554448300000000  0.7310539800000000  0.5584030099999999   0.7310539800000000  0.0756091400000000  0.0584030100000000   0.9243908600000000  0.6554448300000000  0.0584030100000000   0.0756091400000000  0.3445551700000000  0.5584030099999999   0.2689460200000000  0.9243908600000000  0.5584030099999999   0.3445551700000000  0.2689460200000000  0.0584030100000000   0.3445551700000000  0.2689460200000000  0.4415969900000000   0.2689460200000000  0.9243908600000000  0.9415969900000000   0.6554448300000000  0.7310539800000000  0.9415969900000000   0.5906438899999999  0.4570526400000000  0.2500000000000000   0.4570526400000000  0.8664087499999999  0.7500000000000000   0.1335912500000000  0.5906438899999999  0.7500000000000000   0.8664087499999999  0.4093561100000000  0.2500000000000000   0.5429473600000000  0.1335912500000000  0.2500000000000000   0.6445995300000000  0.4940131700000000  0.7500000000000000   0.4940131700000000  0.8494136400000000  0.2500000000000000   0.1505863600000000  0.6445995300000000  0.2500000000000000   0.8494136400000000  0.3554004700000000  0.7500000000000000   0.5059868300000000  0.1505863600000000  0.7500000000000000   0.9243908600000000  0.6554448300000000  0.4415969900000000   0.4093561100000000  0.5429473600000000  0.7500000000000000   0.0756091400000000  0.3445551700000000  0.9415969900000000   0.3787127500000000  0.9741537100000000  0.7500000000000000   0.0258462900000000  0.4045590400000000  0.7500000000000000   0.9741537100000000  0.5954409600000000  0.2500000000000000   0.4045590400000000  0.3787127500000000  0.2500000000000000   0.6212872500000000  0.0258462900000000  0.2500000000000000   0.5954409600000000  0.6212872500000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.9957270000000000   0.3333333300000000  0.6666666700000000  0.4957270000000000   0.6666666700000000  0.3333333300000000  0.5042730000000000   0.3333333300000000  0.6666666700000000  0.0042730000000000   0.9735694300000000  0.2478255200000000  0.2500000000000000   0.2478255200000000  0.2742560900000000  0.7500000000000000   0.7257439100000000  0.9735694300000000  0.7500000000000000   0.2742560900000000  0.0264305700000000  0.2500000000000000   0.7521744800000000  0.7257439100000000  0.2500000000000000   0.0264305700000000  0.7521744800000000  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