# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9057b650-6e6c-41a9-9e32-ed094f4cc2c6/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 SrZnP2O7 / P2_1/c (14) / materials id 558616](https://mdr.nims.go.jp/datasets/9abe3dc7-7b37-419b-bf3d-403279a943b5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 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 Sr Zn P O   1.0     5.3221126200000004    0.0000000000000000    0.0053373100000000     0.0000000000000000    8.1846787200000009    0.0000000000000000    -5.2592796499999999    0.0000000000000000   12.7504998799999996 Sr Zn P O   4   4   8  28Direct   0.9906379300000000  0.3376148100000000  0.2793537400000000   0.0093620700000000  0.8376148100000000  0.2206462600000000   0.0093620700000000  0.6623851900000000  0.7206462600000000   0.9906379300000000  0.1623851900000000  0.7793537400000000   0.2742483700000000  0.3492983800000000  0.6049911800000001   0.7257516300000000  0.6507016200000000  0.3950088200000000   0.7257516300000000  0.8492983800000000  0.8950088200000000   0.2742483700000000  0.1507016200000000  0.1049911800000000   0.5811801500000000  0.0331327100000000  0.3345413700000000   0.4188198500000000  0.9668672900000000  0.6654586300000001   0.6618103300000000  0.1987641800000000  0.9804549900000000   0.3381896700000000  0.8012358200000000  0.0195450100000000   0.3381896700000000  0.6987641800000000  0.5195450100000000   0.6618103300000000  0.3012358200000000  0.4804549900000000   0.5811801500000000  0.4668672900000000  0.8345413699999999   0.4188198500000000  0.5331327100000001  0.1654586300000000   0.2740772200000000  0.5974583900000000  0.6015644099999999   0.3219147600000000  0.6120143200000000  0.0497539200000000   0.3159931600000000  0.1188098800000000  0.2656777600000000   0.1141307600000000  0.6838739800000000  0.4099927700000000   0.4842377200000000  0.3547618300000000  0.1528596100000000   0.1910258700000000  0.9428816000000000  0.7047849700000000   0.7259227800000000  0.0974583900000000  0.8984355900000001   0.6780852399999999  0.3879856800000000  0.9502460800000000   0.6275339400000000  0.6660538899999999  0.5258660300000000   0.1141307600000000  0.8161260200000000  0.9099927700000000   0.6275339400000000  0.8339461100000000  0.0258660300000000   0.5157622800000000  0.6452381700000001  0.8471403900000000   0.8089741300000000  0.0571184000000000  0.2952150300000000   0.3159931600000000  0.3811901200000000  0.7656777600000000   0.7259227800000000  0.4025416100000000  0.3984355900000000   0.3219147600000000  0.8879856800000000  0.5497539200000000   0.6840068400000000  0.6188098799999999  0.2343222400000000   0.8858692400000000  0.3161260200000000  0.5900072300000000   0.8858692400000000  0.1838739800000000  0.0900072300000000   0.5157622800000000  0.8547618299999999  0.3471403900000000   0.6840068400000000  0.8811901200000000  0.7343222400000000   0.4842377200000000  0.1452381700000000  0.6528596099999999   0.2740772200000000  0.9025416100000000  0.1015644100000000   0.6780852399999999  0.1120143200000000  0.4502460800000000   0.3724660600000000  0.3339461100000000  0.4741339700000000   0.8089741300000000  0.4428816000000000  0.7952150300000000   0.1910258700000000  0.5571184000000000  0.2047849700000000   0.3724660600000000  0.1660538900000000  0.9741339700000000vasp-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     4     2     2 0.000 0.000 0.000