# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f9a8559c-bd99-4634-8343-fcbed1c9cb6e/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 Ba6Er2Ga4O15 / P2/c (13) / materials id 555481](https://mdr.nims.go.jp/datasets/944128c2-4e0b-41e8-b54c-0da2feeadd53)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  60</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 = 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 Ba Er Ga O   1.0     7.9081760799999996    0.0000000000000000   -0.0017507100000000     0.0000000000000000    5.9404933700000004    0.0000000000000000    -0.4248186700000000    0.0000000000000000   18.3624611699999996 Ba Er Ga O  12   4   8  30Direct   0.0249663100000000  0.2499810400000000  0.5894743800000000   0.4990959800000000  0.2465364500000000  0.9221022500000000   0.5009040200000000  0.7534635500000000  0.0778977500000000   0.9750336900000000  0.7500189600000000  0.4105256200000000   0.5000000000000000  0.6719661900000000  0.7500000000000000   0.5009040200000000  0.2465364500000000  0.5778977500000000   0.0000000000000000  0.2795294500000000  0.2500000000000000   0.0000000000000000  0.7204705499999999  0.7500000000000000   0.4990959800000000  0.7534635500000000  0.4221022500000000   0.5000000000000000  0.3280338100000000  0.2500000000000000   0.0249663100000000  0.7500189600000000  0.0894743800000000   0.9750336900000000  0.2499810400000000  0.9105256200000000   0.2468268800000000  0.2512888200000000  0.4101959100000000   0.7531731200000000  0.2512888200000000  0.0898040900000000   0.7531731200000000  0.7487111799999999  0.5898040900000000   0.2468268800000000  0.7487111799999999  0.9101959100000000   0.7548393000000000  0.7458431599999999  0.9415302900000000   0.7694413400000000  0.2275093100000000  0.7333678400000000   0.2305586600000000  0.2275093100000000  0.7666321600000000   0.2451607000000000  0.7458431599999999  0.5584697100000000   0.7548393000000000  0.2541568400000000  0.4415302900000000   0.2305586600000000  0.7724906900000000  0.2666321600000000   0.7694413400000000  0.7724906900000000  0.2333678400000000   0.2451607000000000  0.2541568400000000  0.0584697100000000   0.5301818500000000  0.7538616000000000  0.9100886300000000   0.7670096700000000  0.4867457700000000  0.9987576400000000   0.2796955900000000  0.0413767400000000  0.3112201300000000   0.2336078500000000  0.9868991499999999  0.4919669300000000   0.0000000000000000  0.1893118100000000  0.7500000000000000   0.6904534600000001  0.6604793600000001  0.3176348000000000   0.2796955900000000  0.9586232600000000  0.8112201300000000   0.7535363300000000  0.4542417200000000  0.6628399899999999   0.2464636700000000  0.4542417200000000  0.8371600100000001   0.3095465400000000  0.6604793600000001  0.1823652000000000   0.7670096700000000  0.5132542300000000  0.4987576400000000   0.9559721100000000  0.7670896400000000  0.8919711000000000   0.7203044100000000  0.0413767400000000  0.1887798700000000   0.7535363300000000  0.5457582800000000  0.1628399900000000   0.6904534600000001  0.3395206400000000  0.8176348000000000   0.0000000000000000  0.8106881900000000  0.2500000000000000   0.0440278900000000  0.2329103600000000  0.1080289000000000   0.4698181500000000  0.2461384000000000  0.0899113700000000   0.7663921499999999  0.0131008500000000  0.5080330700000000   0.5301818500000000  0.2461384000000000  0.4100886300000000   0.0440278900000000  0.7670896400000000  0.6080289000000000   0.9559721100000000  0.2329103600000000  0.3919711000000000   0.2329903300000000  0.4867457700000000  0.5012423600000000   0.2464636700000000  0.5457582800000000  0.3371600100000000   0.7663921499999999  0.9868991499999999  0.0080330700000000   0.3095465400000000  0.3395206400000000  0.6823652000000000   0.7203044100000000  0.9586232600000000  0.6887798700000001   0.2336078500000000  0.0131008500000000  0.9919669300000000   0.4698181500000000  0.7538616000000000  0.5899113700000000   0.2329903300000000  0.5132542300000000  0.0012423600000000vasp-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     1 0.000 0.000 0.000