# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f084b634-61d3-4607-b792-89d6f246847b/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 Ba2YF7 / P2_1/c (14) / materials id 777744](https://mdr.nims.go.jp/datasets/a842bd2c-683b-4be6-8be4-fe89a6fd941c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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 Ba Y F   1.0     5.7835472100000000    0.0000000000000000   -0.0005279900000000     0.0000000000000000   12.9869255500000005    0.0000000000000000    -0.1004544400000000    0.0000000000000000    8.7514288100000002 Ba Y F   8   4  28Direct   0.2622529400000000  0.7787059500000000  0.0573287900000000   0.2609015800000000  0.4372772500000000  0.1743933800000000   0.7390984199999999  0.9372772500000000  0.3256066200000000   0.7377470600000000  0.2787059500000000  0.4426712100000000   0.2622529400000000  0.7212940500000000  0.5573287900000000   0.2609015800000000  0.0627227500000000  0.6743933799999999   0.7390984199999999  0.5627227500000000  0.8256066200000001   0.7377470600000000  0.2212940500000000  0.9426712100000000   0.2226915500000000  0.1243305800000000  0.2102897700000000   0.7773084500000000  0.6243305800000001  0.2897102300000000   0.2226915500000000  0.3756694200000000  0.7102897699999999   0.7773084500000000  0.8756694200000000  0.7897102300000001   0.7089270000000000  0.8595480100000000  0.0345289800000000   0.9905947899999999  0.6048846100000000  0.0803017600000000   0.5190357100000000  0.6042838400000000  0.0957269400000000   0.8793603900000000  0.0737645600000000  0.1269174200000000   0.4815252300000000  0.2527152600000000  0.1908197100000000   0.0088370900000000  0.2670115500000000  0.1978009900000000   0.2974188600000000  0.9591767700000000  0.2122169800000000   0.7025811399999999  0.4591767700000000  0.2877830200000000   0.9911629100000000  0.7670115500000000  0.3021990100000000   0.5184747700000000  0.7527152600000000  0.3091802900000000   0.1206396100000000  0.5737645600000000  0.3730825800000000   0.4809642900000000  0.1042838400000000  0.4042730600000000   0.0094052100000000  0.1048846100000000  0.4196982400000000   0.2910730000000000  0.3595480100000000  0.4654710200000000   0.7089270000000000  0.6404519900000001  0.5345289799999999   0.9905947899999999  0.8951153900000000  0.5803017600000000   0.5190357100000000  0.8957161600000000  0.5957269400000000   0.8793603900000000  0.4262354400000000  0.6269174200000001   0.4815252300000000  0.2472847400000000  0.6908197100000000   0.0088370900000000  0.2329884500000000  0.6978009900000000   0.2974188600000000  0.5408232300000000  0.7122169800000000   0.7025811399999999  0.0408232300000000  0.7877830200000000   0.9911629100000000  0.7329884500000000  0.8021990100000000   0.5184747700000000  0.7472847400000000  0.8091802900000000   0.1206396100000000  0.9262354400000000  0.8730825799999999   0.4809642900000000  0.3957161600000000  0.9042730600000000   0.0094052100000000  0.3951153900000000  0.9196982400000000   0.2910730000000000  0.1404519900000000  0.9654710200000000vasp-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     2     2 0.000 0.000 0.000