# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e03e88c6-ec96-43a4-aeec-5fc1b4e89c83/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 CaTa2O6 / Pnma (62) / materials id 18229](https://mdr.nims.go.jp/datasets/5479a383-26a1-49f2-b65a-3c932808934f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</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 = 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 O Ca Ta   1.0    11.0814045199999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4988721099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3361951300000001 O Ca Ta  24   4   8Direct   0.6213332300000001  0.2500000000000000  0.6662604999999999   0.8786667700000000  0.7500000000000000  0.1662605000000000   0.3786667700000000  0.7500000000000000  0.3337395000000000   0.1213332300000000  0.2500000000000000  0.8337395000000000   0.6449614200000000  0.7500000000000000  0.4462940500000000   0.8550385800000000  0.2500000000000000  0.9462940500000000   0.3550385800000000  0.2500000000000000  0.5537059500000000   0.1449614200000000  0.7500000000000000  0.0537059500000000   0.2881114000000000  0.4374014000000000  0.1275950700000000   0.2118886000000000  0.5625986000000001  0.6275950699999999   0.7118886000000000  0.9374013999999999  0.8724049300000000   0.7881114000000000  0.0625986000000000  0.3724049300000000   0.9762695200000000  0.9584328600000001  0.7694315000000000   0.5237304800000000  0.0415671400000000  0.2694315000000000   0.0237304800000000  0.4584328600000000  0.2305685000000000   0.4762695200000000  0.5415671399999999  0.7305685000000000   0.0237304800000000  0.0415671400000000  0.2305685000000000   0.4762695200000000  0.9584328600000001  0.7305685000000000   0.9762695200000000  0.5415671399999999  0.7694315000000000   0.5237304800000000  0.4584328600000000  0.2694315000000000   0.2118886000000000  0.9374013999999999  0.6275950699999999   0.2881114000000000  0.0625986000000000  0.1275950700000000   0.7881114000000000  0.4374014000000000  0.3724049300000000   0.7118886000000000  0.5625986000000001  0.8724049300000000   0.0424787100000000  0.7500000000000000  0.4569941800000000   0.4575212900000000  0.2500000000000000  0.9569941800000000   0.9575212900000000  0.2500000000000000  0.5430058200000000   0.5424787099999999  0.7500000000000000  0.0430058200000000   0.6406246300000000  0.4946450100000000  0.5401999199999998   0.8593753700000000  0.5053549899999998  0.0401999200000000   0.3593753700000000  0.9946450100000001  0.4598000800000000   0.1406246300000000  0.0053549900000000  0.9598000800000001   0.8593753700000000  0.9946450100000001  0.0401999200000000   0.6406246300000000  0.0053549900000000  0.5401999199999998   0.1406246300000000  0.4946450100000000  0.9598000800000001   0.3593753700000000  0.5053549899999998  0.4598000800000000vasp-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     3     4 0.000 0.000 0.000