# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/62f8e6d3-87aa-4f1c-b80f-1ad0118f9a89/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 Li3TaO4 / C2/c (15) / materials id 3151](https://mdr.nims.go.jp/datasets/0a1efd1e-3881-420b-b158-f89d7720c51c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <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>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 O Ta   1.0     8.4577647200000001    0.0000000000000000   -0.0097163100000000     0.0000000000000000    8.4707243900000009    0.0000000000000000    -4.2031936800000000    0.0000000000000000    8.2608639400000001 Li O Ta  24  32   8Direct   0.1819599000000000  0.8761955500000000  0.8649161000000000   0.8180400999999999  0.1238044500000000  0.1350839000000000   0.1819599000000000  0.1238044500000000  0.3649161000000000   0.8180400999999999  0.8761955500000000  0.6350838999999999   0.3137015500000000  0.8814241500000000  0.6151672000000000   0.6862984500000000  0.8814241500000000  0.8848328000000000   0.6862984500000000  0.1185758500000000  0.3848328000000000   0.3137015500000000  0.1185758500000000  0.1151672000000000   0.5421944800000000  0.8966753700000000  0.1251165700000000   0.4578055200000000  0.8966753700000000  0.3748834300000000   0.4578055200000000  0.1033246300000000  0.8748834300000000   0.5421944800000000  0.1033246300000000  0.6251165700000000   0.6819599000000001  0.3761955500000000  0.8649161000000000   0.3180401000000000  0.6238044500000000  0.1350839000000000   0.6819599000000001  0.6238044500000000  0.3649161000000000   0.3180401000000000  0.3761955500000000  0.6350838999999999   0.8137015500000000  0.3814241500000000  0.6151672000000000   0.1862984500000000  0.3814241500000000  0.8848328000000000   0.1862984500000000  0.6185758500000000  0.3848328000000000   0.8137015500000000  0.6185758500000000  0.1151672000000000   0.0421944800000000  0.3966753700000000  0.1251165700000000   0.9578055200000000  0.3966753700000000  0.3748834300000000   0.9578055200000000  0.6033246299999999  0.8748834300000000   0.0421944800000000  0.6033246299999999  0.6251165700000000   0.4416102400000000  0.3899222000000000  0.8866584000000000   0.4416102400000000  0.6100778000000000  0.3866584000000000   0.5583897600000001  0.3899222000000000  0.6133416000000000   0.5583897600000001  0.6100778000000000  0.1133416000000000   0.1665331200000000  0.8764377900000000  0.3632949100000000   0.8334668800000000  0.8764377900000000  0.1367050900000000   0.8334668800000000  0.1235622100000000  0.6367050900000000   0.1665331200000000  0.1235622100000000  0.8632949100000000   0.4394220000000000  0.8637873000000000  0.8814145000000000   0.5605780000000000  0.8637873000000000  0.6185855000000000   0.5605780000000000  0.1362127000000000  0.1185855000000000   0.4394220000000000  0.1362127000000000  0.3814145000000000   0.6949202800000001  0.8747898100000000  0.3684698000000000   0.3050797200000000  0.8747898100000000  0.1315302000000000   0.3050797200000000  0.1252101900000000  0.6315302000000000   0.6949202800000001  0.1252101900000000  0.8684698000000000   0.9416102400000000  0.8899222000000000  0.8866584000000000   0.9416102400000000  0.1100778000000000  0.3866584000000000   0.0583897600000000  0.8899222000000000  0.6133416000000000   0.0583897600000000  0.1100778000000000  0.1133416000000000   0.6665331200000000  0.3764377900000000  0.3632949100000000   0.3334668800000000  0.3764377900000000  0.1367050900000000   0.3334668800000000  0.6235622100000000  0.6367050900000000   0.6665331200000000  0.6235622100000000  0.8632949100000000   0.9394220000000000  0.3637873000000000  0.8814145000000000   0.0605780000000000  0.3637873000000000  0.6185855000000000   0.0605780000000000  0.6362127000000000  0.1185855000000000   0.9394220000000000  0.6362127000000000  0.3814145000000000   0.1949202800000000  0.3747898100000000  0.3684698000000000   0.8050797199999999  0.3747898100000000  0.1315302000000000   0.8050797199999999  0.6252101900000000  0.6315302000000000   0.1949202800000000  0.6252101900000000  0.8684698000000000   0.5790095000000000  0.6411544800000000  0.6247895600000000   0.4209905000000000  0.6411544800000000  0.8752104400000000   0.4209905000000000  0.3588455200000000  0.3752104400000000   0.5790095000000000  0.3588455200000000  0.1247895600000000   0.0790095000000000  0.1411544800000000  0.6247895600000000   0.9209905000000000  0.1411544800000000  0.8752104400000000   0.9209905000000000  0.8588455200000000  0.3752104400000000   0.0790095000000000  0.8588455200000000  0.1247895600000000vasp-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     3     2     2 0.000 0.000 0.000