# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e9a58abd-0f5c-466d-af85-243cb9a86960/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 K2SmF5 / Pnma (62) / materials id 17434](https://mdr.nims.go.jp/datasets/7a035cc5-603c-42a4-ae25-6b02f829ef85)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <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>  16</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </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 F K Sm   1.0    10.8845935100000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3833515700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6557561099999996 F K Sm  20   8   4Direct   0.8314735900000000  0.7500000000000000  0.8640624700000000   0.1685264100000000  0.2500000000000000  0.1359375300000000   0.3314735900000000  0.7500000000000000  0.6359375300000000   0.6685264100000000  0.2500000000000000  0.3640624700000000   0.8043375500000001  0.2500000000000000  0.8345668200000000   0.1956624500000000  0.7500000000000000  0.1654331800000000   0.3043375500000000  0.2500000000000000  0.6654331800000000   0.6956624499999999  0.7500000000000000  0.3345668200000000   0.5793301500000000  0.9664375100000000  0.6466450300000000   0.4206698500000000  0.4664375100000000  0.3533549700000000   0.0793301500000000  0.9664375100000000  0.8533549700000000   0.9206698500000000  0.4664375100000000  0.1466450300000000   0.9887681100000000  0.7500000000000000  0.4011287700000000   0.0112318900000000  0.2500000000000000  0.5988712300000000   0.4887681100000000  0.7500000000000000  0.0988712300000000   0.5112318900000000  0.2500000000000000  0.9011287700000000   0.9206698500000000  0.0335624900000000  0.1466450300000000   0.0793301500000000  0.5335624900000000  0.8533549700000000   0.4206698500000000  0.0335624900000000  0.3533549700000000   0.5793301500000000  0.5335624900000000  0.6466450300000000   0.8282962500000000  0.9971582200000000  0.5320212200000001   0.1717037500000000  0.4971582200000000  0.4679787800000000   0.3282962500000000  0.9971582200000000  0.9679787800000000   0.6717037500000000  0.4971582200000000  0.0320212200000000   0.8282962500000000  0.5028417800000000  0.5320212200000001   0.1717037500000000  0.0028417800000000  0.4679787800000000   0.3282962500000000  0.5028417800000000  0.9679787800000000   0.6717037500000000  0.0028417800000000  0.0320212200000000   0.5030370900000001  0.2500000000000000  0.5657466799999999   0.4969629100000000  0.7500000000000000  0.4342533200000000   0.0030370900000000  0.2500000000000000  0.9342533200000001   0.9969629100000000  0.7500000000000000  0.0657466800000000vasp-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     3 0.000 0.000 0.000