# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f9851353-334b-498f-8f17-9313438f2e13/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 Zn3GaB6PO12 / R3m (160) / materials id 39215](https://mdr.nims.go.jp/datasets/967ff9eb-3348-4e72-be63-5dbd37311b6d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   6</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  18</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 B Ga O P Zn   1.0    10.8120684800000006    0.0000000000000000    0.0000000000000000    -5.4060342400000003    9.3635259800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5879515000000000 B Ga O P Zn  18   3  36   3   9Direct   0.2498846100000000  0.9981724600000000  0.5005642600000000   0.3351608700000000  0.4167820600000000  0.1672309300000000   0.2498846100000000  0.2517121500000000  0.5005642600000000   0.4149545200000000  0.0834487300000000  0.8338975900000000   0.3351608700000000  0.9183788200000000  0.1672309300000000   0.4149545200000000  0.3315057900000000  0.8338975900000000   0.9165512700000000  0.3315057900000000  0.8338975900000000   0.0018275400000000  0.7501153899999999  0.5005642600000000   0.9165512700000000  0.5850454800000000  0.8338975900000000   0.0816211800000000  0.4167820600000000  0.1672309300000000   0.0018275400000000  0.2517121500000000  0.5005642600000000   0.0816211800000000  0.6648391300000001  0.1672309300000000   0.5832179399999999  0.6648391300000001  0.1672309300000000   0.6684942100000000  0.0834487300000000  0.8338975900000000   0.5832179399999999  0.9183788200000000  0.1672309300000000   0.7482878500000000  0.7501153899999999  0.5005642600000000   0.6684942100000000  0.5850454800000000  0.8338975900000000   0.7482878500000000  0.9981724600000000  0.5005642600000000   0.0000000000000000  0.0000000000000000  0.6542946599999999   0.6666666700000000  0.3333333300000000  0.9876280000000000   0.3333333300000000  0.6666666700000000  0.3209613300000000   0.2830771900000000  0.9988371800000000  0.2843022100000000   0.1833726300000000  0.0916863100000000  0.5236432799999999   0.1425583500000000  0.8574416499999999  0.5793085800000000   0.3824266600000000  0.0502561400000000  0.6176355400000000   0.2830771900000000  0.2842400000000000  0.2843022100000000   0.5749803600000001  0.1499607000000000  0.8569766100000000   0.3815499600000000  0.1907749900000000  0.9126419200000000   0.3824266600000000  0.3321705100000000  0.6176355400000000   0.3344961500000000  0.9509066700000000  0.9509688700000000   0.2416470200000000  0.7583529800000000  0.1903099400000000   0.1425583500000000  0.2851167000000000  0.5793085800000000   0.3344961500000000  0.3835894700000000  0.9509688700000000   0.9497438600000000  0.3321705100000000  0.6176355400000000   0.8500392999999999  0.4250196400000000  0.8569766100000000   0.8092250100000000  0.1907749900000000  0.9126419200000000   0.0490933300000000  0.3835894700000000  0.9509688700000000   0.9497438600000000  0.6175733400000001  0.6176355400000000   0.2416470200000000  0.4832940400000000  0.1903099400000000   0.0482166300000000  0.5241083200000001  0.2459752500000000   0.0490933300000000  0.6655038500000000  0.9509688700000000   0.0011628200000000  0.2842400000000000  0.2843022100000000   0.9083136900000000  0.0916863100000000  0.5236432799999999   0.8092250100000000  0.6184500399999999  0.9126419200000000   0.0011628200000000  0.7169228100000000  0.2843022100000000   0.6164105300000000  0.6655038500000000  0.9509688700000000   0.5167059600000000  0.7583529800000000  0.1903099400000000   0.4758916800000000  0.5241083200000001  0.2459752500000000   0.7157600000000000  0.7169228100000000  0.2843022100000000   0.6164105300000000  0.9509066700000000  0.9509688700000000   0.9083136900000000  0.8166273700000000  0.5236432799999999   0.7148833000000000  0.8574416499999999  0.5793085800000000   0.7157600000000000  0.9988371800000000  0.2843022100000000   0.6678294900000000  0.6175733400000001  0.6176355400000000   0.5749803600000001  0.4250196400000000  0.8569766100000000   0.4758916800000000  0.9517833700000000  0.2459752500000000   0.6678294900000000  0.0502561400000000  0.6176355400000000   0.0000000000000000  0.0000000000000000  0.9937298100000000   0.6666666700000000  0.3333333300000000  0.3270631400000000   0.3333333300000000  0.6666666700000000  0.6603964700000000   0.2219607500000000  0.4439215000000000  0.7779737200000000   0.2219607500000000  0.7780392500000000  0.7779737200000000   0.2227451600000000  0.1113725800000000  0.1113070500000000   0.8886274199999999  0.7772548400000000  0.1113070500000000   0.8886274199999999  0.1113725800000000  0.1113070500000000   0.8894118300000000  0.4447059100000000  0.4446403900000000   0.5552940900000001  0.1105881700000000  0.4446403900000000   0.5552940900000001  0.4447059100000000  0.4446403900000000   0.5560784999999999  0.7780392500000000  0.7779737200000000vasp-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     3 0.000 0.000 0.000