# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/81bc5072-0cda-4d80-8b5a-f45d8f2fde9e/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 Na2MgInF7 / Pnma (62) / materials id 10837](https://mdr.nims.go.jp/datasets/d12a0eec-dc2a-43b3-a3ed-926314dc1ff1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   8</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </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 F Na Mg In   1.0    10.2775295100000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3241916199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4957346300000003 F Na Mg In  28   8   4   4Direct   0.1350411800000000  0.4465389600000000  0.6800467800000001   0.8649588200000000  0.9465389600000000  0.3199532200000000   0.3649588200000000  0.5534610400000000  0.1800467800000000   0.6350411800000000  0.0534610400000000  0.8199532200000000   0.8649588200000000  0.5534610400000000  0.3199532200000000   0.1350411800000000  0.0534610400000000  0.6800467800000001   0.6350411800000000  0.4465389600000000  0.8199532200000000   0.3649588200000000  0.9465389600000000  0.1800467800000000   0.1250912400000000  0.4945801000000000  0.2961730800000000   0.8749087600000001  0.9945801000000000  0.7038269200000000   0.3749087600000000  0.5054198999999999  0.7961730800000000   0.6250912399999999  0.0054199000000000  0.2038269200000000   0.8749087600000001  0.5054198999999999  0.7038269200000000   0.1250912400000000  0.0054199000000000  0.2961730800000000   0.6250912399999999  0.4945801000000000  0.2038269200000000   0.3749087600000000  0.9945801000000000  0.7961730800000000   0.3632687800000000  0.2500000000000000  0.5170555500000000   0.6367312199999999  0.7500000000000000  0.4829444500000000   0.1367312200000000  0.7500000000000000  0.0170555500000000   0.8632687800000001  0.2500000000000000  0.9829444500000000   0.1550126700000000  0.2500000000000000  0.9901125600000000   0.8449873300000000  0.7500000000000000  0.0098874400000000   0.3449873300000000  0.7500000000000000  0.4901125600000000   0.6550126700000001  0.2500000000000000  0.5098874400000000   0.4344630100000000  0.2500000000000000  0.0145487300000000   0.5655369900000000  0.7500000000000000  0.9854512700000000   0.0655369900000000  0.7500000000000000  0.5145487300000000   0.9344630100000000  0.2500000000000000  0.4854512700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2678285800000000  0.2500000000000000  0.2421616300000000   0.7678285800000000  0.2500000000000000  0.2578383700000000   0.2321714200000000  0.7500000000000000  0.7421616300000000   0.7321714200000000  0.7500000000000000  0.7578383700000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2730745600000000  0.2500000000000000  0.7677175100000000   0.7269254400000000  0.7500000000000000  0.2322824900000000   0.2269254400000000  0.7500000000000000  0.2677175100000000   0.7730745600000000  0.2500000000000000  0.7322824900000000vasp-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     2     3     3 0.000 0.000 0.000