# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9482d20a-4923-4325-9c35-514f0be6c373/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 MgTlAs(H6O5)2 / Pmn2_1 (31) / materials id 556009](https://mdr.nims.go.jp/datasets/20097ec3-6131-4b44-9476-eb894b87fa65)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   4</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>   4</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  40</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 = 525.107700     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 Mg Tl As H O   1.0     6.9579653900000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.1457423300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2634405300000005 Mg Tl As H O   2   2   2  24  20Direct   0.0000000000000000  0.3710845100000000  0.8797475400000000   0.5000000000000000  0.6289154900000000  0.3797475400000000   0.0000000000000000  0.3912259500000000  0.2214405900000000   0.5000000000000000  0.6087740500000001  0.7214405900000000   0.0000000000000000  0.9992795500000000  0.5072839499999999   0.5000000000000000  0.0007204500000000  0.0072839500000000   0.1787423400000000  0.6215979000000000  0.5308325400000000   0.6168846500000000  0.0136564000000000  0.4953845500000000   0.6732926400000000  0.1739630300000000  0.8078097800000000   0.6787423400000000  0.3784021000000000  0.0308325400000000   0.7929065100000000  0.2116460900000000  0.6864699900000000   0.2070934900000000  0.2116460900000000  0.6864699900000000   0.2929065100000000  0.7883539100000000  0.1864699900000000   0.2429885500000000  0.6234745600000000  0.0137393100000000   0.5000000000000000  0.2817628300000000  0.2187809700000000   0.8267073600000000  0.8260369700000000  0.3078097800000000   0.7070934900000000  0.7883539100000000  0.1864699900000000   0.1168846500000000  0.9863436000000000  0.9953845500000000   0.8212576600000000  0.6215979000000000  0.5308325400000000   0.3267073600000000  0.1739630300000000  0.8078097800000000   0.5000000000000000  0.1766334000000000  0.3508072600000000   0.3831153500000000  0.0136564000000000  0.4953845500000000   0.1732926400000000  0.8260369700000000  0.3078097800000000   0.0000000000000000  0.8233665999999999  0.8508072600000001   0.7429885500000000  0.3765254400000000  0.5137393099999998   0.7570114500000000  0.6234745600000000  0.0137393100000000   0.3212576600000000  0.3784021000000000  0.0308325400000000   0.0000000000000000  0.7182371700000000  0.7187809700000001   0.8831153500000000  0.9863436000000000  0.9953845500000000   0.2570114500000000  0.3765254400000000  0.5137393099999998   0.7737104100000000  0.2728594200000000  0.7693682100000000   0.7028228800000000  0.5342948800000000  0.5060108100000000   0.5000000000000000  0.3172137300000000  0.3063361600000000   0.7014122100000000  0.8669514100000000  0.0514445900000000   0.2985877900000000  0.8669514100000000  0.0514445900000000   0.0000000000000000  0.6827862700000000  0.8063361600000000   0.5000000000000000  0.0336612900000000  0.8584602400000000   0.5000000000000000  0.2492508200000000  0.0750994900000000   0.2262895900000000  0.2728594200000000  0.7693682100000000   0.5000000000000000  0.9539084100000000  0.4515441200000000   0.2971771200000000  0.5342948800000000  0.5060108100000000   0.0000000000000000  0.0460915900000000  0.9515441200000000   0.2737104100000000  0.7271405799999999  0.2693682100000000   0.2014122100000000  0.1330485900000000  0.5514445900000000   0.7262895899999999  0.7271405799999999  0.2693682100000000   0.7985877900000000  0.1330485900000000  0.5514445900000000   0.7971771200000000  0.4657051200000000  0.0060108100000000   0.0000000000000000  0.9663387100000000  0.3584602400000000   0.0000000000000000  0.7507491800000000  0.5750994899999999   0.2028228800000000  0.4657051200000000  0.0060108100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     3     2 0.000 0.000 0.000