# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/feada6af-dac4-4096-bec5-4d1ee31424e8/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 KSbO3 / Pn-3 (201) / materials id 14607](https://mdr.nims.go.jp/datasets/f4104338-0c4c-46ad-8250-fd810d893d78)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  12</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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 Sb   1.0     9.6623428600000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.6623428600000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6623428600000008 O K Sb  36  12  12Direct   0.7899757000000001  0.5037966500000000  0.1566227600000000   0.7899757000000001  0.4962033500000000  0.8433772400000000   0.2100243000000000  0.5037966500000000  0.8433772400000000   0.4962033500000000  0.8433772400000000  0.7899757000000001   0.8433772400000000  0.2100243000000000  0.5037966500000000   0.8433772400000000  0.7899757000000001  0.4962033500000000   0.5037966500000000  0.1566227600000000  0.7899757000000001   0.1566227600000000  0.7899757000000001  0.5037966500000000   0.5037966500000000  0.8433772400000000  0.2100243000000000   0.4962033500000000  0.1566227600000000  0.2100243000000000   0.1566227600000000  0.2100243000000000  0.4962033500000000   0.2100243000000000  0.4962033500000000  0.1566227600000000   0.7100242999999999  0.9962033500000000  0.3433772400000000   0.7100242999999999  0.0037966500000000  0.6566227600000001   0.8614296900000000  0.5000000000000000  0.5000000000000000   0.2899757000000000  0.9962033500000000  0.6566227600000001   0.6566227600000001  0.2899757000000000  0.9962033500000000   0.6566227600000001  0.7100242999999999  0.0037966500000000   0.9962033500000000  0.3433772400000000  0.7100242999999999   0.3433772400000000  0.7100242999999999  0.9962033500000000   0.9962033500000000  0.6566227600000001  0.2899757000000000   0.0037966500000000  0.3433772400000000  0.2899757000000000   0.3433772400000000  0.2899757000000000  0.0037966500000000   0.2899757000000000  0.0037966500000000  0.3433772400000000   0.3614296900000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.3614296900000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.3614296900000000   0.0000000000000000  0.6385703100000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.6385703100000000   0.6385703100000000  0.0000000000000000  0.0000000000000000   0.1385703100000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.1385703100000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.1385703100000000   0.5000000000000000  0.8614296900000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.8614296900000000   0.0037966500000000  0.6566227600000001  0.7100242999999999   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.1529323100000000  0.1529323100000000  0.1529323100000000   0.8470676900000000  0.8470676900000000  0.1529323100000000   0.1529323100000000  0.8470676900000000  0.8470676900000000   0.8470676900000000  0.1529323100000000  0.8470676900000000   0.3470676900000000  0.3470676900000000  0.3470676900000000   0.6529323100000000  0.6529323100000000  0.3470676900000000   0.3470676900000000  0.6529323100000000  0.6529323100000000   0.6529323100000000  0.3470676900000000  0.6529323100000000   0.3426219500000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.3426219500000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.3426219500000000   0.0000000000000000  0.6573780499999999  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.6573780499999999   0.6573780499999999  0.5000000000000000  0.0000000000000000   0.1573780500000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.1573780500000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.1573780500000000   0.5000000000000000  0.8426219500000001  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.8426219500000001   0.8426219500000001  0.0000000000000000  0.5000000000000000vasp-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