# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f776d2a7-5ca1-4ff7-9cd1-ed8384c38243/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 La2TaCl3O4 / Pmmn (59) / materials id 559822](https://mdr.nims.go.jp/datasets/c9dd901b-bc30-4b64-a07e-bf20ed24a0ac)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  36</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 La Ta Cl O   1.0     3.9459312999999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.5046252300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.8209921599999994 La Ta Cl O  12   6  18  24Direct   0.5000000000000000  0.6743881000000000  0.1122292600000000   0.5000000000000000  0.1499592000000000  0.3997936900000000   0.0000000000000000  0.8256119000000000  0.8877707400000000   0.5000000000000000  0.8500408000000000  0.3997936900000000   0.5000000000000000  0.3256119000000000  0.1122292600000000   0.0000000000000000  0.0000000000000000  0.6324419600000000   0.0000000000000000  0.1743881000000000  0.8877707400000000   0.5000000000000000  0.5000000000000000  0.8396856400000000   0.0000000000000000  0.6499592000000001  0.6002063100000000   0.5000000000000000  0.5000000000000000  0.3675580400000000   0.0000000000000000  0.3500408000000000  0.6002063100000000   0.0000000000000000  0.0000000000000000  0.1603143600000000   0.0000000000000000  0.5000000000000000  0.0128506300000000   0.5000000000000000  0.8075367600000000  0.7032510599999999   0.5000000000000000  0.1924632400000000  0.7032510599999999   0.0000000000000000  0.6924632399999999  0.2967489400000000   0.0000000000000000  0.3075367600000000  0.2967489400000000   0.5000000000000000  0.0000000000000000  0.9871493700000000   0.5000000000000000  0.6669954499999999  0.4731174300000000   0.0000000000000000  0.8330045500000001  0.5268825700000002   0.0000000000000000  0.0000000000000000  0.3517899600000000   0.5000000000000000  0.3330045500000000  0.4731174300000000   0.0000000000000000  0.5000000000000000  0.4994803800000000   0.5000000000000000  0.5000000000000000  0.6482100399999999   0.0000000000000000  0.1669954500000000  0.5268825700000002   0.5000000000000000  0.1171221100000000  0.2291985500000000   0.0000000000000000  0.3828778900000000  0.7708014500000000   0.5000000000000000  0.8828778900000001  0.2291985500000000   0.5000000000000000  0.5000000000000000  0.1985360200000000   0.0000000000000000  0.1870870800000000  0.0615262400000000   0.5000000000000000  0.6870870800000000  0.9384737600000000   0.5000000000000000  0.0000000000000000  0.5005196200000002   0.0000000000000000  0.0000000000000000  0.8014639800000000   0.5000000000000000  0.3129129200000000  0.9384737600000000   0.0000000000000000  0.8129129200000000  0.0615262400000000   0.0000000000000000  0.6171221099999999  0.7708014500000000   0.0000000000000000  0.4161166500000000  0.3412463600000000   0.5000000000000000  0.5000000000000000  0.0053971300000000   0.0000000000000000  0.3082460000000000  0.1923161000000000   0.5000000000000000  0.0838833500000000  0.6587536400000000   0.0000000000000000  0.5838833500000000  0.3412463600000000   0.0000000000000000  0.2000424300000000  0.6977949900000000   0.0000000000000000  0.7960104800000000  0.3579283300000000   0.5000000000000000  0.0000000000000000  0.0949704400000000   0.5000000000000000  0.7039895199999999  0.6420716700000000   0.5000000000000000  0.7000424300000000  0.3022050100000000   0.0000000000000000  0.2039895200000000  0.3579283300000000   0.0000000000000000  0.6917540000000000  0.1923161000000000   0.0000000000000000  0.6032549199999999  0.0670439800000000   0.5000000000000000  0.9161166500000000  0.6587536400000000   0.0000000000000000  0.0000000000000000  0.9946028700000000   0.5000000000000000  0.1032549200000000  0.9329560200000000   0.0000000000000000  0.5000000000000000  0.9050295600000000   0.5000000000000000  0.8967450800000000  0.9329560200000000   0.0000000000000000  0.3967450800000000  0.0670439800000000   0.5000000000000000  0.2999575700000000  0.3022050100000000   0.5000000000000000  0.8082460000000000  0.8076839000000000   0.5000000000000000  0.1917540000000000  0.8076839000000000   0.0000000000000000  0.7999575700000000  0.6977949900000000   0.5000000000000000  0.2960104800000000  0.6420716700000000vasp-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     5     1     1 0.000 0.000 0.000