# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/12bddbd3-2dc3-4ecd-9156-4b612a802f39/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 K4SnO3 / Pbca (61) / materials id 14988](https://mdr.nims.go.jp/datasets/2577248b-e7e0-4961-91ef-e28b1c00cdab)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  64</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 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 K Sn   1.0     6.5099405499999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.3359342800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.9258845999999998 O K Sn  24  32   8Direct   0.9593541200000000  0.0946682100000000  0.3438305500000000   0.4593541200000000  0.4053317900000000  0.6561694499999999   0.0406458800000000  0.5946682100000000  0.1561694500000000   0.5406458800000000  0.9053317900000000  0.8438305500000001   0.0406458800000000  0.9053317900000000  0.6561694499999999   0.5406458800000000  0.5946682100000000  0.3438305500000000   0.9593541200000000  0.4053317900000000  0.8438305500000001   0.4593541200000000  0.0946682100000000  0.1561694500000000   0.6246906000000000  0.4821016300000000  0.0990364900000000   0.1246906000000000  0.0178983700000000  0.9009635100000000   0.3753094000000000  0.9821016299999999  0.4009635100000000   0.8753094000000000  0.5178983700000002  0.5990364900000000   0.3753094000000000  0.5178983700000002  0.9009635100000000   0.8753094000000000  0.9821016299999999  0.0990364900000000   0.6246906000000000  0.0178983700000000  0.5990364900000000   0.1246906000000000  0.4821016300000000  0.4009635100000000   0.5435741300000000  0.3523045000000000  0.4327715500000000   0.0435741300000000  0.1476955000000000  0.5672284500000000   0.4564258700000000  0.8523045000000000  0.0672284500000000   0.9564258700000000  0.6476955000000000  0.9327715500000000   0.4564258700000000  0.6476955000000000  0.5672284500000000   0.9564258700000000  0.8523045000000000  0.4327715500000000   0.5435741300000000  0.1476955000000000  0.9327715500000000   0.0435741300000000  0.3523045000000000  0.0672284500000000   0.8752387400000000  0.3258343200000000  0.3433537500000000   0.3752387400000000  0.1741656800000000  0.6566462500000000   0.1247612600000000  0.8258343200000000  0.1566462500000000   0.6247612600000000  0.6741656800000000  0.8433537500000000   0.1247612600000000  0.6741656800000000  0.6566462500000000   0.6247612600000000  0.8258343200000000  0.3433537500000000   0.8752387400000000  0.1741656800000000  0.8433537500000000   0.3752387400000000  0.3258343200000000  0.1566462500000000   0.7433291600000000  0.0552174100000000  0.4638686200000000   0.2433291600000000  0.4447825900000000  0.5361313800000000   0.2566708400000000  0.5552174100000000  0.0361313800000000   0.7566708400000000  0.9447825900000000  0.9638686200000000   0.2566708400000000  0.9447825900000000  0.5361313800000000   0.7566708400000000  0.5552174100000000  0.4638686200000000   0.7433291600000000  0.4447825900000000  0.9638686200000000   0.2433291600000000  0.0552174100000000  0.0361313800000000   0.7274269000000000  0.1899547600000000  0.0566707400000000   0.2274269000000000  0.3100452400000000  0.9433292600000001   0.2725731000000000  0.6899547600000000  0.4433292600000000   0.7725731000000000  0.8100452400000000  0.5566707399999999   0.2725731000000000  0.8100452400000000  0.9433292600000001   0.7725731000000000  0.6899547600000000  0.0566707400000000   0.7274269000000000  0.3100452400000000  0.5566707399999999   0.2274269000000000  0.1899547600000000  0.4433292600000000   0.5444314500000000  0.1136708800000000  0.2965940900000000   0.0444314500000000  0.3863291200000000  0.7034059100000001   0.4555685500000000  0.6136708799999999  0.2034059100000000   0.9555685500000000  0.8863291200000000  0.7965940900000000   0.4555685500000000  0.8863291200000000  0.7034059100000001   0.9555685500000000  0.6136708799999999  0.2965940900000000   0.5444314500000000  0.3863291200000000  0.7965940900000000   0.0444314500000000  0.1136708800000000  0.2034059100000000   0.8915265600000000  0.4337751500000000  0.1495179000000000   0.3915265600000000  0.0662248500000000  0.8504821000000000   0.1084734400000000  0.9337751500000000  0.3504821000000000   0.6084734400000000  0.5662248500000000  0.6495179000000000   0.1084734400000000  0.5662248500000000  0.8504821000000000   0.6084734400000000  0.9337751500000000  0.1495179000000000   0.8915265600000000  0.0662248500000000  0.6495179000000000   0.3915265600000000  0.4337751500000000  0.3504821000000000vasp-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     3     2     1 0.000 0.000 0.000