# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fc91fc71-8dec-44ba-ac28-17cc427d5dcf/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 Mg(IO3)2 / P2_1/c (14) / materials id 771040](https://mdr.nims.go.jp/datasets/e8b74595-af46-47d6-aa81-5fbf3dba72bb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  32</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  96</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 I O   1.0     6.5346677199999998    0.0000000000000000   -0.0578332000000000     0.0000000000000000   10.6955491100000000    0.0000000000000000    -3.8933028799999998    0.0000000000000000    7.5962318099999999 Mg I O   4   8  24Direct   0.8901424200000000  0.0922400200000000  0.0920056800000000   0.1098575800000000  0.5922400200000000  0.4079943200000000   0.8901424200000000  0.4077599800000000  0.5920056800000000   0.1098575800000000  0.9077599800000000  0.9079943200000000   0.6438329000000000  0.7874220100000000  0.9247847300000001   0.3561671000000000  0.2874220100000000  0.5752152699999999   0.2418077900000000  0.9183320900000000  0.4964688000000000   0.7581922100000000  0.4183320900000000  0.0035312000000000   0.2418077900000000  0.5816679100000000  0.9964688000000000   0.7581922100000000  0.0816679100000000  0.5035312000000001   0.6438329000000000  0.7125779900000000  0.4247847300000000   0.3561671000000000  0.2125779900000000  0.0752152700000000   0.8425094300000000  0.9231269700000000  0.9719776000000000   0.6020039200000000  0.1024142100000000  0.6349833899999999   0.6012733500000000  0.3835784700000000  0.6114727200000001   0.5633129200000000  0.7719974500000000  0.6893366100000000   0.4366870800000000  0.2719974500000000  0.8106633900000000   0.9472652300000000  0.2811676600000000  0.0838078200000000   0.9641594400000000  0.5376620400000001  0.1492292800000000   0.3987266500000000  0.8835784700000000  0.8885272800000000   0.0358405600000000  0.0376620400000000  0.3507707200000000   0.0527347700000000  0.7811676600000000  0.4161921800000000   0.3979960800000000  0.6024142100000001  0.8650166100000000   0.1574905700000000  0.4231269700000000  0.5280224000000000   0.8425094300000000  0.5768730300000000  0.4719776000000000   0.6020039200000000  0.3975857900000000  0.1349833900000000   0.9472652300000000  0.2188323400000000  0.5838078200000000   0.9641594400000000  0.9623379600000000  0.6492292800000000   0.6012733500000000  0.1164215300000000  0.1114727200000000   0.0358405600000000  0.4623379600000000  0.8507707200000000   0.0527347700000000  0.7188323400000001  0.9161921800000000   0.5633129200000000  0.7280025500000000  0.1893366100000000   0.4366870800000000  0.2280025500000000  0.3106633900000000   0.3987266500000000  0.6164215300000000  0.3885272800000000   0.3979960800000000  0.8975857899999999  0.3650166100000000   0.1574905700000000  0.0768730300000000  0.0280224000000000vasp-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     2     3 0.000 0.000 0.000