# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e64380eb-b268-4b4e-8deb-9b0f5bab1c81/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 SrAlF5 / P2_1/c (14) / materials id 16557](https://mdr.nims.go.jp/datasets/fbdc886f-c178-434b-9816-ae86da40af44)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     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>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 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 Al Sr   1.0     8.9398987200000004    0.0000000000000000   -0.0104700300000000     0.0000000000000000    7.4402813500000002    0.0000000000000000    -8.1473597499999997    0.0000000000000000   10.6590161299999995 F Al Sr  40   8   8Direct   0.8499441700000000  0.0626289400000000  0.1687127800000000   0.1500558300000000  0.5626289400000000  0.3312872200000000   0.1500558300000000  0.9373710600000000  0.8312872200000000   0.8499441700000000  0.4373710600000000  0.6687127800000000   0.6327914600000000  0.5110782500000000  0.7259735400000000   0.3672085400000000  0.0110782500000000  0.7740264600000000   0.3672085400000000  0.4889217500000000  0.2740264600000000   0.6327914600000000  0.9889217500000000  0.2259735400000000   0.7711094600000000  0.5521743500000000  0.9584935400000000   0.2288905400000000  0.0521743500000000  0.5415064600000000   0.2288905400000000  0.4478256500000000  0.0415064600000000   0.7711094600000000  0.9478256500000000  0.4584935400000000   0.2217708900000000  0.6084904200000000  0.8496893400000000   0.7782291100000001  0.1084904200000000  0.6503106599999999   0.7782291100000001  0.3915095800000000  0.1503106600000000   0.2217708900000000  0.8915095800000000  0.3496893400000000   0.4565675600000000  0.8113840700000000  0.2851577400000000   0.5434324400000000  0.3113840700000000  0.2148422600000000   0.5434324400000000  0.1886159300000000  0.7148422600000000   0.4565675600000000  0.6886159300000000  0.7851577400000000   0.1154484300000000  0.7339611500000001  0.1496534500000000   0.8845515700000000  0.2339611500000000  0.3503465500000000   0.8845515700000000  0.2660388500000000  0.8503465500000000   0.1154484300000000  0.7660388499999999  0.6496534500000000   0.6002661800000000  0.6636729200000000  0.1957201600000000   0.3997338200000000  0.1636729200000000  0.3042798400000000   0.3997338200000000  0.3363270800000000  0.8042798400000000   0.6002661800000000  0.8363270800000000  0.6957201600000000   0.7581723499999999  0.6087728500000000  0.4393097000000000   0.2418276500000000  0.1087728500000000  0.0606903000000000   0.2418276500000000  0.3912271500000000  0.5606903000000000   0.7581723499999999  0.8912271500000000  0.9393097000000000   0.9255070700000000  0.7823411800000000  0.3632997600000000   0.0744929300000000  0.2823411800000000  0.1367002400000000   0.0744929300000000  0.2176588200000000  0.6367002399999999   0.9255070700000000  0.7176588200000000  0.8632997600000000   0.5102922700000000  0.3175859700000000  0.5232153100000000   0.4897077300000000  0.8175859700000000  0.9767846900000000   0.4897077300000000  0.6824140300000000  0.4767846900000000   0.5102922700000000  0.1824140300000000  0.0232153100000000   0.7034398500000000  0.7069564100000000  0.8358268000000000   0.2965601500000000  0.2069564100000000  0.6641732000000000   0.2965601500000000  0.2930435900000000  0.1641732000000000   0.7034398500000000  0.7930435900000000  0.3358268000000000   0.3035778900000000  0.8019348800000000  0.8127418700000000   0.6964221100000000  0.3019348800000000  0.6872581300000000   0.6964221100000000  0.1980651200000000  0.1872581300000000   0.3035778900000000  0.6980651200000000  0.3127418700000000   0.8231742399999999  0.7798682500000000  0.6398237300000000   0.1768257600000000  0.2798682500000000  0.8601762700000000   0.1768257600000000  0.2201317500000000  0.3601762700000000   0.8231742399999999  0.7201317500000000  0.1398237300000000   0.2626987100000000  0.7219713600000000  0.5386406500000001   0.7373012900000000  0.2219713600000000  0.9613593499999999   0.7373012900000000  0.2780286400000000  0.4613593500000000   0.2626987100000000  0.7780286400000000  0.0386406500000000vasp-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     3     2 0.000 0.000 0.000