# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/08b23c65-161b-4f27-9356-5ebba2f53ec6/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 La3TiCl5O4 / Pnma (62) / materials id 556659](https://mdr.nims.go.jp/datasets/7f925bd0-199b-45a1-bc18-c49413ec65a8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     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>   8</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  40</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</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 Ti Cl O   1.0    16.6435887600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.0374215400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.5202620000000007 La Ti Cl O  12   4  20  16Direct   0.1189543500000000  0.7500000000000000  0.0830255300000000   0.8810456500000000  0.2500000000000000  0.9169744700000000   0.3797788900000000  0.7500000000000000  0.9154370700000000   0.3697990500000000  0.2500000000000000  0.2378530100000000   0.6189543500000000  0.7500000000000000  0.4169744700000000   0.6202211100000000  0.2500000000000000  0.0845629300000000   0.8797788900000000  0.7500000000000000  0.5845629299999999   0.3810456500000000  0.2500000000000000  0.5830255300000000   0.1302009500000000  0.7500000000000000  0.7378530100000000   0.8697990500000000  0.2500000000000000  0.2621469900000000   0.1202211100000000  0.2500000000000000  0.4154370700000000   0.6302009500000000  0.7500000000000000  0.7621469900000000   0.2920474900000000  0.7500000000000000  0.4111928300000000   0.2079525100000000  0.2500000000000000  0.9111928300000000   0.7920474900000000  0.7500000000000000  0.0888071700000000   0.7079525099999999  0.2500000000000000  0.5888071699999999   0.7022263300000000  0.2500000000000000  0.9000185300000000   0.7977736700000000  0.7500000000000000  0.4000185300000000   0.0546669000000000  0.7500000000000000  0.5556416200000001   0.9783776600000000  0.2500000000000000  0.7158968200000000   0.9826000100000000  0.2500000000000000  0.0966753900000000   0.9453331000000000  0.2500000000000000  0.4443583800000000   0.5173999899999999  0.7500000000000000  0.5966753900000000   0.1805610000000000  0.2500000000000000  0.2253332200000000   0.8194390000000000  0.7500000000000000  0.7746667800000000   0.6805610000000000  0.2500000000000000  0.2746667800000000   0.0173999900000000  0.7500000000000000  0.9033246100000000   0.4826000100000000  0.2500000000000000  0.4033246100000000   0.4453331000000000  0.2500000000000000  0.0556416200000000   0.3194390000000000  0.7500000000000000  0.7253332200000000   0.4783776600000000  0.2500000000000000  0.7841031800000000   0.5546669000000000  0.7500000000000000  0.9443583799999999   0.2022263300000000  0.2500000000000000  0.5999814700000000   0.2977736700000000  0.7500000000000000  0.0999814700000000   0.0216223400000000  0.7500000000000000  0.2841031800000000   0.5216223400000000  0.7500000000000000  0.2158968200000000   0.3182725500000000  0.2500000000000000  0.9097197600000000   0.6510727199999999  0.2500000000000000  0.4804698400000000   0.3489272800000000  0.7500000000000000  0.5195301600000000   0.6817274500000000  0.7500000000000000  0.0902802400000000   0.8182725500000000  0.2500000000000000  0.5902802400000000   0.8489272800000001  0.7500000000000000  0.9804698400000000   0.3461040200000000  0.7500000000000000  0.3009250800000000   0.1510727200000000  0.2500000000000000  0.0195301600000000   0.7083622400000000  0.7500000000000000  0.5916478500000000   0.2083622400000000  0.7500000000000000  0.9083521500000000   0.6538959799999999  0.2500000000000000  0.6990749199999999   0.8461040200000001  0.7500000000000000  0.1990749200000000   0.2916377600000000  0.2500000000000000  0.4083521500000000   0.1538959800000000  0.2500000000000000  0.8009250800000001   0.7916377600000000  0.2500000000000000  0.0916478500000000   0.1817274500000000  0.7500000000000000  0.4097197600000000vasp-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     1     5     1 0.000 0.000 0.000