# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bb154ed9-4d2e-4958-82c2-ec26d23fca0f/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 NaIn(SiO3)2 / C2/c (15) / materials id 6333](https://mdr.nims.go.jp/datasets/f490b762-b14f-4102-aade-bc6e4cd2f557)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 = 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 O Na Si In   1.0     9.9582199800000009    0.0000000000000000    0.0107895900000000     0.0000000000000000    9.1553282399999993    0.0000000000000000    -1.6183669700000001    0.0000000000000000    5.1498544099999997 O Na Si In  24   4   8   4Direct   0.3569196800000000  0.7534683900000000  0.3212384800000000   0.6505956500000001  0.0118437400000000  0.9807157399999999   0.6505956500000001  0.9881562600000000  0.4807157400000000   0.3494043500000000  0.9881562600000000  0.0192842600000000   0.8811719200000000  0.0805249800000000  0.8468181500000000   0.1188280800000000  0.0805249800000000  0.6531818500000000   0.6430803199999999  0.7534683900000000  0.1787615200000000   0.8811719200000000  0.9194750200000000  0.3468181500000000   0.6430803199999999  0.2465316100000000  0.6787615200000000   0.3569196800000000  0.2465316100000000  0.8212384800000000   0.1188280800000000  0.9194750200000000  0.1531818500000000   0.3494043500000000  0.0118437400000000  0.5192842600000001   0.8569196800000000  0.2534683900000000  0.3212384800000000   0.1505956500000000  0.5118437400000000  0.9807157399999999   0.1505956500000000  0.4881562600000000  0.4807157400000000   0.8494043500000000  0.4881562600000000  0.0192842600000000   0.3811719200000000  0.5805249800000001  0.8468181500000000   0.6188280800000000  0.5805249800000001  0.6531818500000000   0.1430803200000000  0.2534683900000000  0.1787615200000000   0.3811719200000000  0.4194750200000000  0.3468181500000000   0.1430803200000000  0.7465316100000000  0.6787615200000000   0.8569196800000000  0.7465316100000000  0.8212384800000000   0.6188280800000000  0.4194750200000000  0.1531818500000000   0.8494043500000000  0.5118437400000000  0.5192842600000001   0.5000000000000000  0.8019852900000000  0.7500000000000000   0.5000000000000000  0.1980147100000000  0.2500000000000000   0.0000000000000000  0.3019852900000000  0.7500000000000000   0.0000000000000000  0.6980147100000000  0.2500000000000000   0.7083046300000000  0.9133258100000000  0.2515469800000000   0.2916953700000000  0.9133258100000000  0.2484530200000000   0.7083046300000000  0.0866741900000000  0.7515469800000000   0.2916953700000000  0.0866741900000000  0.7484530200000000   0.2083046300000000  0.4133258100000000  0.2515469800000000   0.7916953700000000  0.4133258100000000  0.2484530200000000   0.2083046300000000  0.5866741900000000  0.7515469800000000   0.7916953700000000  0.5866741900000000  0.7484530200000000   0.5000000000000000  0.3949928300000000  0.7500000000000000   0.5000000000000000  0.6050071699999999  0.2500000000000000   0.0000000000000000  0.8949928300000000  0.7500000000000000   0.0000000000000000  0.1050071700000000  0.2500000000000000vasp-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     2     2     4 0.000 0.000 0.000