# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8654e25c-cb46-4a55-b828-0cd5fbd5f233/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 DyAgH2C2SO9 / C2/m (12) / materials id 866657](https://mdr.nims.go.jp/datasets/0f2f722c-efdb-4f9e-ae58-cc8cc2f4e4e8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>   8</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>   8</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  72</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 Dy Ag H C S O   1.0    13.5043530100000009    0.0000000000000000    0.0731382100000000     0.0000000000000000    6.8564558399999997    0.0000000000000000    -4.0006731200000001    0.0000000000000000    8.0526498699999998 Dy Ag H C S O   4   4   8   8   4  36Direct   0.2446792100000000  0.0000000000000000  0.2593229400000000   0.2553207900000000  0.5000000000000000  0.7406770600000000   0.7446792099999999  0.5000000000000000  0.2593229400000000   0.7553207900000000  0.0000000000000000  0.7406770600000000   0.0812956800000000  0.0000000000000000  0.6642868500000000   0.4187043200000000  0.5000000000000000  0.3357131500000000   0.5812956800000000  0.5000000000000000  0.6642868500000000   0.9187043200000000  0.0000000000000000  0.3357131500000000   0.4200165000000000  0.0000000000000000  0.1461877900000000   0.0799835000000000  0.5000000000000000  0.8538122100000000   0.3063208300000000  0.0000000000000000  0.9795694300000000   0.1936791700000000  0.5000000000000000  0.0204305700000000   0.9200165000000000  0.5000000000000000  0.1461877900000000   0.5799835000000000  0.0000000000000000  0.8538122100000000   0.8063208300000000  0.5000000000000000  0.9795694300000000   0.6936791700000000  0.0000000000000000  0.0204305700000000   0.0176530400000000  0.0000000000000000  0.9301594900000000   0.4823469600000000  0.5000000000000000  0.0698405100000000   0.0000000000000000  0.6099162000000000  0.5000000000000000   0.0000000000000000  0.3900838000000000  0.5000000000000000   0.5176530400000000  0.5000000000000000  0.9301594900000000   0.9823469600000000  0.0000000000000000  0.0698405100000000   0.5000000000000000  0.1099162000000000  0.5000000000000000   0.5000000000000000  0.8900838000000000  0.5000000000000000   0.3292616100000000  0.0000000000000000  0.7013365100000000   0.1707383900000000  0.5000000000000000  0.2986634900000000   0.8292616100000000  0.5000000000000000  0.7013365100000000   0.6707383900000000  0.0000000000000000  0.2986634900000000   0.3378855300000000  0.0000000000000000  0.1009482400000000   0.1621144700000000  0.5000000000000000  0.8990517600000000   0.4462645600000000  0.0000000000000000  0.7397655900000000   0.0537354400000000  0.5000000000000000  0.2602344100000000   0.3011529200000000  0.1736097500000000  0.7758121000000000   0.1988470800000000  0.6736097500000000  0.2241879000000000   0.1988470800000000  0.3263902500000000  0.2241879000000000   0.3011529200000000  0.8263902500000000  0.7758121000000000   0.2594777100000000  0.0000000000000000  0.5197521100000000   0.2405222900000000  0.5000000000000000  0.4802478900000000   0.4103033600000000  0.1926594700000000  0.4065747600000000   0.0896966400000000  0.6926594699999999  0.5934252400000000   0.0896966400000000  0.3073405300000000  0.5934252400000000   0.4103033600000000  0.8073405300000001  0.4065747600000000   0.4426115200000000  0.5000000000000000  0.7834139800000000   0.0573884800000000  0.0000000000000000  0.2165860200000000   0.1201236300000000  0.0000000000000000  0.9711735400000000   0.3798763700000000  0.5000000000000000  0.0288264600000000   0.8378855300000000  0.5000000000000000  0.1009482400000000   0.6621144700000000  0.0000000000000000  0.8990517600000000   0.9462645600000000  0.5000000000000000  0.7397655900000000   0.5537354400000001  0.0000000000000000  0.2602344100000000   0.8011529200000000  0.6736097500000000  0.7758121000000000   0.6988470800000000  0.1736097500000000  0.2241879000000000   0.6988470800000000  0.8263902500000000  0.2241879000000000   0.8011529200000000  0.3263902500000000  0.7758121000000000   0.7594777100000000  0.5000000000000000  0.5197521100000000   0.7405222900000000  0.0000000000000000  0.4802478900000000   0.9103033600000000  0.6926594699999999  0.4065747600000000   0.5896966400000000  0.1926594700000000  0.5934252400000000   0.5896966400000000  0.8073405300000001  0.5934252400000000   0.9103033600000000  0.3073405300000000  0.4065747600000000   0.9426115200000000  0.0000000000000000  0.7834139800000000   0.5573884800000000  0.5000000000000000  0.2165860200000000   0.6201236299999999  0.5000000000000000  0.9711735400000000   0.8798763700000000  0.0000000000000000  0.0288264600000000vasp-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