# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cf07a3c1-67b1-4ed5-a6f9-d40e72135262/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 Ba2YC2(O2F)3 / Pbcn (60) / materials id 8985](https://mdr.nims.go.jp/datasets/fc9a3ca8-f56a-412e-9c26-73d97c2fbe5e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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 C O F Y Ba   1.0     9.4499813800000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.9317842599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.7543123699999992 C O F Y Ba   8  24  12   4   8Direct   0.8056938600000000  0.5206722699999999  0.1801552000000000   0.1943061400000000  0.5206722699999999  0.3198448000000000   0.3056938600000000  0.9793277300000000  0.8198448000000000   0.6943061400000000  0.9793277300000000  0.6801552000000000   0.1943061400000000  0.4793277300000000  0.8198448000000000   0.8056938600000000  0.4793277300000000  0.6801552000000000   0.6943061400000000  0.0206722700000000  0.1801552000000000   0.3056938600000000  0.0206722700000000  0.3198448000000000   0.7012908000000000  0.6213239200000000  0.1450882100000000   0.2987092000000000  0.6213239200000000  0.3549117900000000   0.2012908000000000  0.8786760800000000  0.8549117900000001   0.7987092000000000  0.8786760800000000  0.6450882099999999   0.2987092000000000  0.3786760800000000  0.8549117900000001   0.7012908000000000  0.3786760800000000  0.6450882099999999   0.7987092000000000  0.1213239200000000  0.1450882100000000   0.2012908000000000  0.1213239200000000  0.3549117900000000   0.9116083400000000  0.4795262700000000  0.1138417700000000   0.0883916600000000  0.4795262700000000  0.3861582300000000   0.4116083400000000  0.0204737300000000  0.8861582300000000   0.5883916600000000  0.0204737300000000  0.6138417700000001   0.0883916600000000  0.5204737300000000  0.8861582300000000   0.9116083400000000  0.5204737300000000  0.6138417700000001   0.5883916600000000  0.9795262700000000  0.1138417700000000   0.4116083400000000  0.9795262700000000  0.3861582300000000   0.3126289500000000  0.9550451800000000  0.2160123000000000   0.6873710500000000  0.9550451800000000  0.2839877000000000   0.8126289500000000  0.5449548200000001  0.7839877000000000   0.1873710500000000  0.5449548200000001  0.7160123000000000   0.6873710500000000  0.0449548200000000  0.7839877000000000   0.3126289500000000  0.0449548200000000  0.7160123000000000   0.1873710500000000  0.4550451800000000  0.2160123000000000   0.8126289500000000  0.4550451800000000  0.2839877000000000   0.0000000000000000  0.9009010900000000  0.2500000000000000   0.5000000000000000  0.5990989099999999  0.7500000000000000   0.0000000000000000  0.0990989100000000  0.7500000000000000   0.5000000000000000  0.4009010900000000  0.2500000000000000   0.4060061200000000  0.6502581100000000  0.0777922900000000   0.5939938800000000  0.6502581100000000  0.4222077100000000   0.9060061200000000  0.8497418900000000  0.9222077100000000   0.0939938800000000  0.8497418900000000  0.5777922900000000   0.5939938800000000  0.3497418900000000  0.9222077100000000   0.4060061200000000  0.3497418900000000  0.5777922900000000   0.0939938800000000  0.1502581100000000  0.0777922900000000   0.9060061200000000  0.1502581100000000  0.4222077100000000   0.0000000000000000  0.2277695200000000  0.2500000000000000   0.5000000000000000  0.2722304800000000  0.7500000000000000   0.0000000000000000  0.7722304799999999  0.7500000000000000   0.5000000000000000  0.7277695200000001  0.2500000000000000   0.3795962900000000  0.2614870500000000  0.0707858800000000   0.6204037099999999  0.2614870500000000  0.4292141200000000   0.8795962900000001  0.2385129500000000  0.9292141200000000   0.1204037100000000  0.2385129500000000  0.5707858800000001   0.6204037099999999  0.7385129500000001  0.9292141200000000   0.3795962900000000  0.7385129500000001  0.5707858800000001   0.1204037100000000  0.7614870499999999  0.0707858800000000   0.8795962900000001  0.7614870499999999  0.4292141200000000vasp-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     3     2 0.000 0.000 0.000