# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/193026e5-6ebf-47bc-b7c0-7bfba92c10c2/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 K2CdP2O7 / C2/c (15) / materials id 554382](https://mdr.nims.go.jp/datasets/21edb76f-15de-488f-8239-ba37a77b0071)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </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>  56</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 K Cd P O   1.0     9.7796175200000004    0.0000000000000000   -0.0216237100000000     0.0000000000000000    5.5867920700000004    0.0000000000000000    -3.6994440599999998    0.0000000000000000   12.2927655700000003 K Cd P O   8   4   8  28Direct   0.3507264600000000  0.7072667800000000  0.8325564100000000   0.6492735400000000  0.2927332200000000  0.1674435900000000   0.1492735400000000  0.2072667800000000  0.6674435900000000   0.8507264600000000  0.7927332200000000  0.3325564100000000   0.8507264600000000  0.2072667800000000  0.8325564100000000   0.1492735400000000  0.7927332200000000  0.1674435900000000   0.6492735400000000  0.7072667800000000  0.6674435900000000   0.3507264600000000  0.2927332200000000  0.3325564100000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.0270913200000000  0.2827562400000000  0.3703487800000000   0.0270913200000000  0.7172437600000000  0.8703487800000000   0.9729086800000000  0.2827562400000000  0.1296512200000000   0.9729086800000000  0.7172437600000000  0.6296512200000000   0.5270913200000000  0.7827562400000000  0.3703487800000000   0.5270913200000000  0.2172437600000000  0.8703487800000000   0.4729086800000000  0.7827562400000000  0.1296512200000000   0.4729086800000000  0.2172437600000000  0.6296512200000000   0.0000000000000000  0.8435710600000000  0.7500000000000000   0.6248475600000001  0.8214448400000001  0.1212926900000000   0.0000000000000000  0.1564289400000000  0.2500000000000000   0.3751524400000000  0.1785551600000000  0.8787073100000000   0.8949595000000000  0.5187813200000000  0.1340505100000000   0.8873867800000000  0.0945935200000000  0.0531192100000000   0.8751524400000000  0.3214448400000000  0.3787073100000000   0.8873867800000000  0.9054064800000000  0.5531192100000000   0.1248475600000000  0.6785551599999999  0.6212926900000000   0.1050405000000000  0.5187813200000000  0.3659494900000000   0.1126132200000000  0.0945935200000000  0.4468807900000000   0.1050405000000000  0.4812186800000000  0.8659494900000000   0.1126132200000000  0.9054064800000000  0.9468807900000000   0.8949595000000000  0.4812186800000000  0.6340505100000000   0.5000000000000000  0.3435710600000000  0.7500000000000000   0.1248475600000000  0.3214448400000000  0.1212926900000000   0.5000000000000000  0.6564289400000001  0.2500000000000000   0.8751524400000000  0.6785551599999999  0.8787073100000000   0.3949595000000000  0.0187813200000000  0.1340505100000000   0.3873867800000000  0.5945935200000000  0.0531192100000000   0.3751524400000000  0.8214448400000001  0.3787073100000000   0.3873867800000000  0.4054064800000000  0.5531192100000000   0.6248475600000001  0.1785551600000000  0.6212926900000000   0.6050405000000000  0.0187813200000000  0.3659494900000000   0.6126132200000001  0.5945935200000000  0.4468807900000000   0.6050405000000000  0.9812186800000000  0.8659494900000000   0.6126132200000001  0.4054064800000000  0.9468807900000000   0.3949595000000000  0.9812186800000000  0.6340505100000000vasp-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     4     2 0.000 0.000 0.000