# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3f2136f7-6bb1-42a1-9f48-689e9d1a6ba7/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 Li2Ta2(OF2)3 / P3_121 (152) / materials id 561011](https://mdr.nims.go.jp/datasets/27757620-feff-496e-81a7-9b611d21e52f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   6</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>   9</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</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 = 648.744200     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 Li Ta O F   1.0     5.6174126700000002    0.0000000000000000    0.0000000000000000    -2.8087063200000002    4.8648220799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.9600764400000017 Li Ta O F   6   6   9  18Direct   0.4470766800000000  0.9942761600000000  0.6902374000000000   0.9942761600000000  0.4470766800000000  0.3097626000000000   0.4528004800000000  0.0057238400000000  0.9764292600000000   0.5471995200000002  0.5529233200000000  0.3569040700000000   0.5529233200000000  0.5471995200000002  0.6430959300000000   0.0057238400000000  0.4528004800000000  0.0235707400000000   0.7840677300000000  0.6678686800000000  0.7868186699999999   0.6678686800000000  0.7840677300000000  0.2131813300000000   0.2159322700000000  0.8838009400000000  0.5465146599999999   0.8838009400000000  0.2159322700000000  0.4534853400000000   0.3321313200000000  0.1161990600000000  0.1201520000000000   0.1161990600000000  0.3321313200000000  0.8798480000000000   0.0830735000000000  0.0830735000000000  0.5000000000000000   0.9169265000000000  0.0000000000000000  0.8333333300000000   0.4992633200000000  0.9269242200000000  0.1596822300000000   0.5723390800000000  0.0730757800000000  0.5069844400000000   0.4276609200000000  0.5007366799999999  0.8263488900000000   0.0000000000000000  0.9169265000000000  0.1666666700000000   0.9269242200000000  0.4992633200000000  0.8403177700000000   0.0730757800000000  0.5723390800000000  0.4930155600000000   0.5007366799999999  0.4276609200000000  0.1736511100000000   0.3626674200000000  0.6457255500000000  0.2770906000000000   0.1676029000000000  0.2892799400000000  0.0690783900000000   0.2892799400000000  0.1676029000000000  0.9309216100000000   0.8293310899999999  0.1877495800000000  0.9495382900000000   0.6457255500000000  0.3626674200000000  0.7229094000000000   0.6415815200000000  0.8122504200000000  0.7171283700000000   0.1877495800000000  0.8293310899999999  0.0504617100000000   0.1706689100000000  0.3584184800000000  0.3837950400000000   0.6373325800000000  0.2830581300000000  0.0562427300000000   0.7107200600000000  0.8783229400000000  0.4024117200000000   0.3584184800000000  0.1706689100000000  0.6162049600000000   0.1216770600000000  0.8323971000000000  0.7357450500000000   0.8783229400000000  0.7107200600000000  0.5975882800000001   0.3542744500000000  0.7169418700000000  0.6104239300000001   0.2830581300000000  0.6373325800000000  0.9437572700000000   0.7169418700000000  0.3542744500000000  0.3895760700000000   0.8122504200000000  0.6415815200000000  0.2828716300000000   0.8323971000000000  0.1216770600000000  0.2642549500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     4     4     1 0.000 0.000 0.000