# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c9b63204-8285-4386-990e-c6471cb98385/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 Ca2Tl2O5 / P2_1/c (14) / materials id 867615](https://mdr.nims.go.jp/datasets/64d08494-f0da-45f9-937e-30e013374d27)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  80</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 Ca Tl O   1.0     5.8233933200000001    0.0000000000000000    0.0009677200000000     0.0000000000000000   13.5120769099999993    0.0000000000000000    -1.8937827899999999    0.0000000000000000    6.3828778300000000 Ca Tl O   8   8  20Direct   0.9544521900000000  0.8878626600000000  0.8645493300000000   0.5586176300000000  0.2390930700000000  0.7630602399999999   0.0455478100000000  0.1121373400000000  0.1354506700000000   0.4413823700000000  0.7609069300000000  0.2369397600000000   0.9544521900000000  0.6121373400000000  0.3645493300000000   0.5586176300000000  0.2609069300000000  0.2630602400000000   0.4413823700000000  0.7390930700000000  0.7369397600000001   0.0455478100000000  0.3878626600000000  0.6354506700000000   0.9572254300000000  0.6154506600000000  0.8631789000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0427745700000000  0.3845493400000000  0.1368211000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.9572254300000000  0.8845493400000000  0.3631789000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0427745700000000  0.1154506600000000  0.6368210999999999   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.3328337000000000  0.3555174000000000  0.9581542199999999   0.3395758800000000  0.1452311800000000  0.9629873300000000   0.1608158700000000  0.7465652100000000  0.9178320300000000   0.7768838200000000  0.0530673400000000  0.8208926100000000   0.7947259700000000  0.4623111800000000  0.8214153399999999   0.2231161800000000  0.9469326600000000  0.1791073900000000   0.8391841300000000  0.2534347900000000  0.0821679700000000   0.6671663000000000  0.6444826000000000  0.0418457800000000   0.6604241200000001  0.8547688200000000  0.0370126700000000   0.2052740300000000  0.5376888200000001  0.1785846600000000   0.3328337000000000  0.1444826000000000  0.4581542200000000   0.3395758800000000  0.3547688200000000  0.4629873300000000   0.7768838200000000  0.4469326600000000  0.3208926100000000   0.1608158700000000  0.7534347900000000  0.4178320300000000   0.7947259700000000  0.0376888200000000  0.3214153400000000   0.2052740300000000  0.9623111800000000  0.6785846600000001   0.2231161800000000  0.5530673400000000  0.6791073900000000   0.6671663000000000  0.8555174000000000  0.5418457800000001   0.6604241200000001  0.6452311800000000  0.5370126700000000   0.8391841300000000  0.2465652100000000  0.5821679700000000vasp-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     4     1     3 0.000 0.000 0.000