# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/088c5326-fafb-4916-9f75-1489bb7d2e3e/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 RbScAsO4F / Pna2_1 (33) / materials id 15865](https://mdr.nims.go.jp/datasets/6aa85134-e6ca-450b-a44c-1dd0032b1090)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  16</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_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 F Sc As Rb   1.0    13.7112156499999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8041075199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2808793099999995 O F Sc As Rb  32   8   8   8   8Direct   0.2566096100000000  0.5314499300000000  0.6054765799999999   0.0986061300000000  0.3173339600000000  0.2132995000000000   0.4013938700000000  0.8173339600000000  0.7132995000000000   0.5986061300000001  0.1826660400000000  0.2132995000000000   0.1025360300000000  0.6857497900000000  0.7520030900000000   0.8974639700000000  0.3142502100000000  0.2520030900000000   0.6025360300000000  0.8142502100000000  0.7520030900000000   0.3974639700000000  0.1857497900000000  0.2520030900000000   0.2418893900000000  0.9507290100000000  0.8699491699999999   0.7581106100000000  0.0492709900000000  0.3699491700000000   0.7418893900000000  0.5492709900000000  0.8699491699999999   0.2581106100000000  0.4507290100000000  0.3699491700000000   0.2433903900000000  0.0314499300000000  0.1054765800000000   0.7566096099999999  0.9685500700000000  0.6054765799999999   0.7433903900000001  0.4685500700000000  0.1054765800000000   0.9013938700000000  0.6826660400000000  0.7132995000000000   0.3865393100000000  0.1959407900000000  0.9581648800000000   0.6134606899999999  0.8040592100000000  0.4581648800000000   0.8865393100000000  0.3040592100000000  0.9581648800000000   0.9905167400000000  0.9668253999999999  0.8564171300000000   0.3884432700000000  0.7993750800000000  0.0156954400000000   0.6115567300000000  0.2006249200000000  0.5156954400000000   0.8884432700000000  0.7006249200000000  0.0156954400000000   0.1115567300000000  0.2993750800000000  0.5156954400000000   0.4848353200000000  0.4841149800000000  0.1201057200000000   0.5151646800000000  0.5158850200000000  0.6201057200000000   0.9848353200000000  0.0158850200000000  0.1201057200000000   0.0151646800000000  0.9841149800000000  0.6201057200000000   0.5094832600000000  0.4668254000000000  0.3564171300000000   0.4905167400000000  0.5331746000000002  0.8564171300000000   0.0094832600000000  0.0331746000000000  0.3564171300000000   0.1134606900000000  0.6959407900000000  0.4581648800000000   0.2757784900000000  0.4669048300000000  0.1105372400000000   0.7242215100000000  0.5330951700000000  0.6105372400000000   0.7757784900000000  0.0330951700000000  0.1105372400000000   0.2242215100000000  0.9669048300000000  0.6105372400000000   0.2247486900000000  0.0388134200000000  0.3611340100000000   0.7752513100000000  0.9611865800000000  0.8611340100000000   0.7247486900000000  0.4611865800000000  0.3611340100000000   0.2752513100000000  0.5388134200000000  0.8611340100000000   0.1117817700000000  0.9936464400000000  0.4823597100000000   0.3882182300000000  0.4936464400000000  0.9823597100000000   0.6117817700000000  0.5063535600000000  0.4823597100000000   0.8882182300000000  0.0063535600000000  0.9823597100000000   0.2462339600000000  0.2507803200000000  0.2318492200000000   0.7537660400000000  0.7492196799999999  0.7318492200000000   0.7462339600000000  0.2492196800000000  0.2318492200000000   0.2537660400000000  0.7507803200000001  0.7318492200000000   0.3172797200000000  0.9966373800000000  0.9860165400000001   0.5010804000000000  0.6763137299999999  0.7337237400000001   0.9989196000000000  0.1763137300000000  0.2337237400000000   0.0010804000000000  0.8236862700000001  0.7337237400000001   0.4989196000000000  0.3236862700000000  0.2337237400000000   0.1827202800000000  0.4966373800000000  0.4860165400000000   0.8172797199999999  0.5033626200000000  0.9860165400000001   0.6827202800000001  0.0033626200000000  0.4860165400000000   0.3934002700000000  0.1999418400000000  0.5393151600000000   0.6065997300000000  0.8000581600000000  0.0393151600000000   0.8934002700000000  0.3000581600000000  0.5393151600000000   0.1065997300000000  0.6999418399999999  0.0393151600000000   0.1251657400000000  0.2710631100000000  0.7811528800000000   0.8748342600000000  0.7289368899999999  0.2811528800000000   0.6251657400000000  0.2289368900000000  0.7811528800000000   0.3748342600000000  0.7710631100000001  0.2811528800000000vasp-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     1     3     2 0.000 0.000 0.000