# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7a344072-5aba-40f6-b33d-85fbc6b72aac/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 Na2Zn2Si2O7 / Ama2 (40) / materials id 6507](https://mdr.nims.go.jp/datasets/40db78fd-42c7-45d7-ab6e-a92e0067c1bf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 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 Zn   1.0    13.6808743300000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.2307386299999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1015271899999997 O Na Si Zn  28   8   8   8Direct   0.8715575900000000  0.5360633500000000  0.8128640000000000   0.1284424100000000  0.9639366500000000  0.3128640000000000   0.6284424100000000  0.5360633500000000  0.8128640000000000   0.3715575900000000  0.9639366500000000  0.3128640000000000   0.9376047700000000  0.7622331600000000  0.3176812100000000   0.0623952300000000  0.7377668399999999  0.8176812099999999   0.5623952300000000  0.7622331600000000  0.3176812100000000   0.4376047700000000  0.7377668399999999  0.8176812099999999   0.8729641900000000  0.8869199600000000  0.7667849799999999   0.1270358100000000  0.6130800400000000  0.2667849800000000   0.6270358100000000  0.8869199600000000  0.7667849799999999   0.3729641900000000  0.6130800400000000  0.2667849800000000   0.2500000000000000  0.6888210200000000  0.8738040200000000   0.7500000000000000  0.8111789800000000  0.3738040200000000   0.8715575900000000  0.0360633500000000  0.3128640000000000   0.1284424100000000  0.4639366500000000  0.8128640000000000   0.6284424100000000  0.0360633500000000  0.3128640000000000   0.3715575900000000  0.4639366500000000  0.8128640000000000   0.9376047700000000  0.2622331600000000  0.8176812099999999   0.0623952300000000  0.2377668400000000  0.3176812100000000   0.5623952300000000  0.2622331600000000  0.8176812099999999   0.4376047700000000  0.2377668400000000  0.3176812100000000   0.8729641900000000  0.3869199600000000  0.2667849800000000   0.1270358100000000  0.1130800400000000  0.7667849799999999   0.6270358100000000  0.3869199600000000  0.2667849800000000   0.3729641900000000  0.1130800400000000  0.7667849799999999   0.2500000000000000  0.1888210200000000  0.3738040200000000   0.7500000000000000  0.3111789800000000  0.8738040200000000   0.7500000000000000  0.5360565200000000  0.4775484700000000   0.2500000000000000  0.9639434800000000  0.9775484700000000   0.0000000000000000  0.5000000000000000  0.4901261000000000   0.5000000000000000  0.5000000000000000  0.4901261000000000   0.7500000000000000  0.0360565200000000  0.9775484700000000   0.2500000000000000  0.4639434800000000  0.4775484700000000   0.0000000000000000  0.0000000000000000  0.9901261000000000   0.5000000000000000  0.0000000000000000  0.9901261000000000   0.8597878500000000  0.8782165000000000  0.4512555300000000   0.1402121500000000  0.6217835000000000  0.9512555300000000   0.6402121500000000  0.8782165000000000  0.4512555300000000   0.3597878500000000  0.6217835000000000  0.9512555300000000   0.8597878500000000  0.3782165000000000  0.9512555300000000   0.1402121500000000  0.1217835000000000  0.4512555300000000   0.6402121500000000  0.3782165000000000  0.9512555300000000   0.3597878500000000  0.1217835000000000  0.4512555300000000   0.9203625200000000  0.7136127000000000  0.9437250000000000   0.0796374800000000  0.7863873000000000  0.4437250000000000   0.5796374799999999  0.7136127000000000  0.9437250000000000   0.4203625200000000  0.7863873000000000  0.4437250000000000   0.9203625200000000  0.2136127000000000  0.4437250000000000   0.0796374800000000  0.2863873000000000  0.9437250000000000   0.5796374799999999  0.2136127000000000  0.4437250000000000   0.4203625200000000  0.2863873000000000  0.9437250000000000vasp-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     1     2     4 0.000 0.000 0.000