# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ccc3c765-ec5e-4c46-93f1-61bdd7f66d62/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 Cd2PO4F / C2/c (15) / materials id 557910](https://mdr.nims.go.jp/datasets/97ccffda-ea0d-4df5-9dba-b7691c02cb17)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Cd P O F   1.0    13.9687078200000006    0.0000000000000000   -0.0144247000000000     0.0000000000000000    6.7179564999999997    0.0000000000000000    -5.5214637399999997    0.0000000000000000    9.0505888700000003 Cd P O F  16   8  32   8Direct   0.8418158300000000  0.9019576800000000  0.6531300900000000   0.8418158300000000  0.0980423200000000  0.1531300900000000   0.0525734200000000  0.7398473700000000  0.4865467300000000   0.0525734200000000  0.2601526300000000  0.9865467300000000   0.9474265800000000  0.2601526300000000  0.5134532700000001   0.1581841700000000  0.0980423200000000  0.3468699100000000   0.9474265800000000  0.7398473700000000  0.0134532700000000   0.1581841700000000  0.9019576800000000  0.8468699100000000   0.3418158300000000  0.4019576800000000  0.6531300900000000   0.3418158300000000  0.5980423200000000  0.1531300900000000   0.5525734200000000  0.2398473700000000  0.4865467300000000   0.5525734200000000  0.7601526300000000  0.9865467300000000   0.4474265800000000  0.7601526300000000  0.5134532700000001   0.6581841700000000  0.5980423200000000  0.3468699100000000   0.4474265800000000  0.2398473700000000  0.0134532700000000   0.6581841700000000  0.4019576800000000  0.8468699100000000   0.6760010300000000  0.0883081400000000  0.3055538700000000   0.1760010300000000  0.4116918600000000  0.8055538700000000   0.8239989700000000  0.5883081400000000  0.1944461300000000   0.3239989700000000  0.9116918600000000  0.6944461300000000   0.1760010300000000  0.5883081400000000  0.3055538700000000   0.6760010300000000  0.9116918600000000  0.8055538700000000   0.3239989700000000  0.0883081400000000  0.1944461300000000   0.8239989700000000  0.4116918600000000  0.6944461300000000   0.1918920800000000  0.4169670500000000  0.4128791300000000   0.8081079200000000  0.4169670500000000  0.0871208700000000   0.2882341000000000  0.3598618400000000  0.8169247100000000   0.7882340999999999  0.1401381600000000  0.3169247100000000   0.1918920800000000  0.5830329500000000  0.9128791300000000   0.4123776400000000  0.9691659400000000  0.8560246400000000   0.7117659000000001  0.6401381600000000  0.1830752900000000   0.5876223600000000  0.0308340600000000  0.1439753600000000   0.1323925900000000  0.2278484200000000  0.8499215000000000   0.8676074100000000  0.2278484200000000  0.6500785000000000   0.9123776400000000  0.5308340600000000  0.3560246400000000   0.8081079200000000  0.5830329500000000  0.5871208700000000   0.1323925900000000  0.7721515800000001  0.3499215000000000   0.8676074100000000  0.7721515800000001  0.1500785000000000   0.2117659000000000  0.8598618400000000  0.6830752900000000   0.0876223600000000  0.4691659400000000  0.6439753600000000   0.6918920800000000  0.9169670500000000  0.4128791300000000   0.3081079200000000  0.9169670500000000  0.0871208700000000   0.7882340999999999  0.8598618400000000  0.8169247100000000   0.2882341000000000  0.6401381600000000  0.3169247100000000   0.6918920800000000  0.0830329500000000  0.9128791300000000   0.9123776400000000  0.4691659400000000  0.8560246400000000   0.2117659000000000  0.1401381600000000  0.1830752900000000   0.0876223600000000  0.5308340600000000  0.1439753600000000   0.6323925900000000  0.7278484199999999  0.8499215000000000   0.3676074100000000  0.7278484199999999  0.6500785000000000   0.4123776400000000  0.0308340600000000  0.3560246400000000   0.3081079200000000  0.0830329500000000  0.5871208700000000   0.6323925900000000  0.2721515800000000  0.3499215000000000   0.3676074100000000  0.2721515800000000  0.1500785000000000   0.7117659000000001  0.3598618400000000  0.6830752900000000   0.5876223600000000  0.9691659400000000  0.6439753600000000   0.9869847200000000  0.0811782500000000  0.1096336100000000   0.0130152800000000  0.9188217500000000  0.8903663900000000   0.9869847200000000  0.9188217500000000  0.6096336099999999   0.0130152800000000  0.0811782500000000  0.3903663900000000   0.4869847200000000  0.5811782500000000  0.1096336100000000   0.5130152800000001  0.4188217500000000  0.8903663900000000   0.4869847200000000  0.4188217500000000  0.6096336099999999   0.5130152800000001  0.5811782500000000  0.3903663900000000vasp-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     3     2 0.000 0.000 0.000