# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f2ec2978-b574-44c7-a101-1a6f749428e2/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 KSn / I4_1/acd (142) / materials id 542374](https://mdr.nims.go.jp/datasets/42d65657-31cd-4b3f-84b5-2369b97a0adb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  32</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 = 313.407900     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 K Sn   1.0    11.2619935800000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2619935800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.5485404199999984 K Sn  32  32Direct   0.2500000000000000  0.8644507500000000  0.1250000000000000   0.6355492500000000  0.2500000000000000  0.8750000000000000   0.3644507500000000  0.7500000000000000  0.8750000000000000   0.2500000000000000  0.6355492500000000  0.6250000000000000   0.2500000000000000  0.1355492500000000  0.6250000000000000   0.8644507500000000  0.7500000000000000  0.8750000000000000   0.1355492500000000  0.2500000000000000  0.8750000000000000   0.2500000000000000  0.3644507500000000  0.1250000000000000   0.3774072400000000  0.3774072400000000  0.7500000000000000   0.6225927600000001  0.8774072400000000  0.0000000000000000   0.3774072400000000  0.1225927600000000  0.0000000000000000   0.6225927600000001  0.6225927600000001  0.7500000000000000   0.1225927600000000  0.6225927600000001  0.0000000000000000   0.8774072400000000  0.1225927600000000  0.7500000000000000   0.1225927600000000  0.8774072400000000  0.7500000000000000   0.8774072400000000  0.3774072400000000  0.0000000000000000   0.7500000000000000  0.3644507500000000  0.6250000000000000   0.1355492500000000  0.7500000000000000  0.3750000000000000   0.8644507500000000  0.2500000000000000  0.3750000000000000   0.7500000000000000  0.1355492500000000  0.1250000000000000   0.7500000000000000  0.6355492500000000  0.1250000000000000   0.3644507500000000  0.2500000000000000  0.3750000000000000   0.6355492500000000  0.7500000000000000  0.3750000000000000   0.7500000000000000  0.8644507500000000  0.6250000000000000   0.8774072400000000  0.8774072400000000  0.2500000000000000   0.1225927600000000  0.3774072400000000  0.5000000000000000   0.8774072400000000  0.6225927600000001  0.5000000000000000   0.1225927600000000  0.1225927600000000  0.2500000000000000   0.6225927600000001  0.1225927600000000  0.5000000000000000   0.3774072400000000  0.6225927600000001  0.2500000000000000   0.6225927600000001  0.3774072400000000  0.2500000000000000   0.3774072400000000  0.8774072400000000  0.5000000000000000   0.3852983500000000  0.4360298100000000  0.9434890100000000   0.0639701900000000  0.3852983500000000  0.6934890100000000   0.9360298100000000  0.6147016500000000  0.6934890100000000   0.3852983500000000  0.0639701900000000  0.8065109900000000   0.6147016500000000  0.9360298100000000  0.8065109900000000   0.9360298100000000  0.8852983500000000  0.0565109900000000   0.0639701900000000  0.1147016500000000  0.0565109900000000   0.6147016500000000  0.5639701900000000  0.9434890100000000   0.1147016500000000  0.5639701900000000  0.8065109900000000   0.4360298100000000  0.6147016500000000  0.0565109900000000   0.5639701900000000  0.3852983500000000  0.0565109900000000   0.1147016500000000  0.9360298100000000  0.9434890100000000   0.8852983500000000  0.0639701900000000  0.9434890100000000   0.5639701900000000  0.1147016500000000  0.6934890100000000   0.4360298100000000  0.8852983500000000  0.6934890100000000   0.8852983500000000  0.4360298100000000  0.8065109900000000   0.8852983500000000  0.9360298100000000  0.4434890100000000   0.5639701900000000  0.8852983500000000  0.1934890100000000   0.4360298100000000  0.1147016500000000  0.1934890100000000   0.8852983500000000  0.5639701900000000  0.3065109900000000   0.1147016500000000  0.4360298100000000  0.3065109900000000   0.4360298100000000  0.3852983500000000  0.5565109900000000   0.5639701900000000  0.6147016500000000  0.5565109900000000   0.1147016500000000  0.0639701900000000  0.4434890100000000   0.6147016500000000  0.0639701900000000  0.3065109900000000   0.9360298100000000  0.1147016500000000  0.5565109900000000   0.0639701900000000  0.8852983500000000  0.5565109900000000   0.6147016500000000  0.4360298100000000  0.4434890100000000   0.3852983500000000  0.5639701900000000  0.4434890100000000   0.0639701900000000  0.6147016500000000  0.1934890100000000   0.9360298100000000  0.3852983500000000  0.1934890100000000   0.3852983500000000  0.9360298100000000  0.3065109900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     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     1 0.000 0.000 0.000