# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f8101791-0f4b-4316-8f82-3eecc875fa57/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 K2Ca2(SO4)3 / P2_13 (198) / materials id 15599](https://mdr.nims.go.jp/datasets/1bd16f34-cf35-482b-8578-2488adc4145b)

## 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>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</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>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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 S K Ca   1.0    10.4935631199999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4935631199999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4935631199999992 O S K Ca  48  12   8   8Direct   0.2319090300000000  0.5775176000000000  0.6352210000000000   0.7319090300000000  0.9224824000000000  0.3647790000000000   0.7680909700000000  0.0775176000000000  0.8647790000000000   0.9224824000000000  0.3647790000000000  0.7319090300000000   0.8647790000000000  0.7680909700000000  0.0775176000000000   0.3647790000000000  0.7319090300000000  0.9224824000000000   0.5775176000000000  0.6352210000000000  0.2319090300000000   0.6352210000000000  0.2319090300000000  0.5775176000000000   0.0775176000000000  0.8647790000000000  0.7680909700000000   0.4224824000000000  0.1352210000000000  0.2680909700000000   0.1352210000000000  0.2680909700000000  0.4224824000000000   0.2680909700000000  0.4224824000000000  0.1352210000000000   0.2746740500000000  0.5193086600000000  0.4155870300000000   0.7746740500000000  0.9806913400000000  0.5844129700000000   0.7253259500000000  0.0193086600000000  0.0844129700000000   0.9806913400000000  0.5844129700000000  0.7746740500000000   0.0844129700000000  0.7253259500000000  0.0193086600000000   0.5844129700000000  0.7746740500000000  0.9806913400000000   0.9834728700000001  0.6002642100000000  0.1851524200000000   0.5193086600000000  0.4155870300000000  0.2746740500000000   0.0193086600000000  0.0844129700000000  0.7253259500000000   0.4806913400000000  0.9155870300000000  0.2253259500000000   0.9155870300000000  0.2253259500000000  0.4806913400000000   0.2253259500000000  0.4806913400000000  0.9155870300000000   0.3997357900000000  0.6851524200000000  0.5165271299999998   0.8997357900000000  0.8148475800000000  0.4834728700000000   0.6002642100000000  0.1851524200000000  0.9834728700000001   0.8148475800000000  0.4834728700000000  0.8997357900000000   0.3226578500000000  0.2800511500000000  0.9616201100000000   0.9616201100000000  0.3226578500000000  0.2800511500000000   0.2800511500000000  0.9616201100000000  0.3226578500000000   0.2199488500000000  0.0383798900000000  0.8226578500000000   0.4616201100000000  0.1773421500000000  0.7199488500000000   0.7199488500000000  0.4616201100000000  0.1773421500000000   0.5383798900000001  0.6773421500000000  0.7800511500000000   0.0383798900000000  0.8226578500000000  0.2199488500000000   0.7800511500000000  0.5383798900000001  0.6773421500000000   0.8226578500000000  0.2199488500000000  0.0383798900000000   0.6773421500000000  0.7800511500000000  0.5383798900000001   0.1773421500000000  0.7199488500000000  0.4616201100000000   0.1002642100000000  0.3148475800000000  0.0165271300000000   0.0165271300000000  0.1002642100000000  0.3148475800000000   0.3148475800000000  0.0165271300000000  0.1002642100000000   0.1851524200000000  0.9834728700000001  0.6002642100000000   0.5165271299999998  0.3997357900000000  0.6851524200000000   0.6851524200000000  0.5165271299999998  0.3997357900000000   0.4834728700000000  0.8997357900000000  0.8148475800000000   0.4155870300000000  0.2746740500000000  0.5193086600000000   0.2714655100000000  0.6256064700000000  0.5081376600000000   0.7714655100000000  0.8743935300000000  0.4918623400000000   0.7285344899999999  0.1256064700000000  0.9918623400000000   0.8743935300000000  0.4918623400000000  0.7714655100000000   0.9918623400000000  0.7285344899999999  0.1256064700000000   0.4918623400000000  0.7714655100000000  0.8743935300000000   0.6256064700000000  0.5081376600000000  0.2714655100000000   0.5081376600000000  0.2714655100000000  0.6256064700000000   0.1256064700000000  0.9918623400000000  0.7285344899999999   0.2285344900000000  0.3743935300000000  0.0081376600000000   0.0081376600000000  0.2285344900000000  0.3743935300000000   0.3743935300000000  0.0081376600000000  0.2285344900000000   0.6874193200000001  0.1874193200000000  0.3125806800000000   0.3125806800000000  0.6874193200000001  0.1874193200000000   0.9467257700000000  0.5532742300000000  0.4467257700000000   0.1874193200000000  0.3125806800000000  0.6874193200000001   0.0532742300000000  0.0532742300000000  0.0532742300000000   0.4467257700000000  0.9467257700000000  0.5532742300000000   0.5532742300000000  0.4467257700000000  0.9467257700000000   0.8125806799999999  0.8125806799999999  0.8125806799999999   0.3285706700000000  0.3285706700000000  0.3285706700000000   0.1714293300000000  0.6714293300000000  0.8285706700000000   0.8285706700000000  0.1714293300000000  0.6714293300000000   0.6714293300000000  0.8285706700000000  0.1714293300000000   0.5884794799999999  0.5884794799999999  0.5884794799999999   0.0884794800000000  0.9115205200000001  0.4115205200000000   0.4115205200000000  0.0884794800000000  0.9115205200000001   0.9115205200000001  0.4115205200000000  0.0884794800000000vasp-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     2 0.000 0.000 0.000