# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ad173460-c23b-4a82-ae33-b1c5d0a984a6/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 Na2Ca3Al2F14 / I2_13 (199) / materials id 555730](https://mdr.nims.go.jp/datasets/47ba3351-ef85-4549-8f94-22cfa695ec26)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  56</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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 Na Ca Al F   1.0    10.2017916199999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2017916199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2017916199999998 Na Ca Al F   8  12   8  56Direct   0.3339835800000000  0.8339835799999999  0.6660164200000001   0.3339835800000000  0.1660164200000000  0.8339835799999999   0.1660164200000000  0.8339835799999999  0.3339835800000000   0.6660164200000001  0.6660164200000001  0.6660164200000001   0.8339835799999999  0.3339835800000000  0.1660164200000000   0.8339835799999999  0.6660164200000001  0.3339835800000000   0.6660164200000001  0.3339835800000000  0.8339835799999999   0.1660164200000000  0.1660164200000000  0.1660164200000000   0.7832240900000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.7500000000000000  0.2832240900000000   0.2500000000000000  0.7832240900000000  0.0000000000000000   0.2500000000000000  0.2167759100000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.2167759100000000   0.7167759100000000  0.0000000000000000  0.7500000000000000   0.2832240900000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.2500000000000000  0.7832240900000000   0.7500000000000000  0.2832240900000000  0.5000000000000000   0.7500000000000000  0.7167759100000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.7167759100000000   0.2167759100000000  0.5000000000000000  0.2500000000000000   0.4976803500000000  0.9976803500000000  0.5023196500000000   0.0023196500000000  0.9976803500000000  0.4976803500000000   0.4976803500000000  0.0023196500000000  0.9976803500000000   0.5023196500000000  0.5023196500000000  0.5023196500000000   0.9976803500000000  0.4976803500000000  0.0023196500000000   0.5023196500000000  0.4976803500000000  0.9976803500000000   0.9976803500000000  0.5023196500000000  0.4976803500000000   0.0023196500000000  0.0023196500000000  0.0023196500000000   0.2903521000000000  0.2903521000000000  0.2903521000000000   0.3686672800000000  0.0566606600000000  0.6131705700000001   0.4433393400000000  0.6131705700000001  0.6313327200000001   0.3861232800000000  0.6145046800000000  0.9355639400000000   0.3868294300000000  0.8686672800000000  0.4433393400000000   0.4355639400000000  0.1138767200000000  0.3854953200000000   0.6313327200000001  0.4433393400000000  0.6131705700000001   0.9433393400000000  0.8868294300000000  0.3686672800000000   0.5644360600000000  0.3861232800000000  0.3854953200000000   0.4355639400000000  0.8861232800000000  0.1145046800000000   0.7903521000000000  0.2096479000000000  0.7096479000000000   0.7096479000000000  0.2096479000000000  0.2903521000000000   0.6145046800000000  0.0644360600000000  0.1138767200000000   0.5566606599999999  0.1131705700000000  0.8686672800000000   0.6131705700000001  0.3686672800000000  0.0566606600000000   0.6145046800000000  0.9355639400000000  0.3861232800000000   0.0644360600000000  0.1138767200000000  0.6145046800000000   0.3854953200000000  0.5644360600000000  0.3861232800000000   0.5566606599999999  0.8868294300000000  0.6313327200000001   0.3686672800000000  0.9433393400000000  0.8868294300000000   0.6138767199999999  0.1145046800000000  0.5644360600000000   0.2096479000000000  0.2903521000000000  0.7096479000000000   0.8868294300000000  0.6313327200000001  0.5566606599999999   0.1313327200000000  0.0566606600000000  0.3868294300000000   0.1138767200000000  0.3854953200000000  0.4355639400000000   0.8854953200000000  0.9355639400000000  0.6138767199999999   0.6131705700000001  0.6313327200000001  0.4433393400000000   0.3861232800000000  0.3854953200000000  0.5644360600000000   0.7903521000000000  0.7903521000000000  0.7903521000000000   0.8686672800000000  0.5566606599999999  0.1131705700000000   0.9433393400000000  0.1131705700000000  0.1313327200000000   0.8861232800000000  0.1145046800000000  0.4355639400000000   0.8868294300000000  0.3686672800000000  0.9433393400000000   0.9355639400000000  0.6138767199999999  0.8854953200000000   0.1313327200000000  0.9433393400000000  0.1131705700000000   0.4433393400000000  0.3868294300000000  0.8686672800000000   0.0644360600000000  0.8861232800000000  0.8854953200000000   0.9355639400000000  0.3861232800000000  0.6145046800000000   0.2903521000000000  0.7096479000000000  0.2096479000000000   0.2096479000000000  0.7096479000000000  0.7903521000000000   0.1145046800000000  0.5644360600000000  0.6138767199999999   0.0566606600000000  0.6131705700000001  0.3686672800000000   0.1131705700000000  0.8686672800000000  0.5566606599999999   0.1145046800000000  0.4355639400000000  0.8861232800000000   0.5644360600000000  0.6138767199999999  0.1145046800000000   0.8854953200000000  0.0644360600000000  0.8861232800000000   0.0566606600000000  0.3868294300000000  0.1313327200000000   0.8686672800000000  0.4433393400000000  0.3868294300000000   0.1138767200000000  0.6145046800000000  0.0644360600000000   0.7096479000000000  0.7903521000000000  0.2096479000000000   0.3868294300000000  0.1313327200000000  0.0566606600000000   0.6313327200000001  0.5566606599999999  0.8868294300000000   0.6138767199999999  0.8854953200000000  0.9355639400000000   0.3854953200000000  0.4355639400000000  0.1138767200000000   0.1131705700000000  0.1313327200000000  0.9433393400000000   0.8861232800000000  0.8854953200000000  0.0644360600000000vasp-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