# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9733e82f-b38b-4c39-b754-5b29bb93744a/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 BaTeO3 / Pnma (62) / materials id 556021](https://mdr.nims.go.jp/datasets/1313370a-d148-494f-8744-9ca15535faf4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 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>  24</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  72</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 Te O   1.0    14.8312117600000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.1199417299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.2792934299999992 Ba Te O  12  12  36Direct   0.6930875500000000  0.7500000000000000  0.3565281000000000   0.9856417200000001  0.7500000000000000  0.3718743400000000   0.3069124500000000  0.2500000000000000  0.6434719000000000   0.0143582800000000  0.2500000000000000  0.6281256600000000   0.8069124500000000  0.2500000000000000  0.8565281000000000   0.5143582799999999  0.2500000000000000  0.8718743400000000   0.5050702700000000  0.7500000000000000  0.6347368400000000   0.9949297300000000  0.2500000000000000  0.1347368400000000   0.0050702700000000  0.7500000000000000  0.8652631600000000   0.1930875500000000  0.7500000000000000  0.1434719000000000   0.4856417200000000  0.7500000000000000  0.1281256600000000   0.4949297300000000  0.2500000000000000  0.3652631600000000   0.6624440000000000  0.7500000000000000  0.8829798100000000   0.3129083200000000  0.7500000000000000  0.8500806400000001   0.1399871100000000  0.2500000000000000  0.9000731500000000   0.3375560000000000  0.2500000000000000  0.1170201900000000   0.8600128900000000  0.7500000000000000  0.0999268500000000   0.3600128900000000  0.7500000000000000  0.4000731500000000   0.1624440000000000  0.7500000000000000  0.6170201900000001   0.8375560000000000  0.2500000000000000  0.3829798100000000   0.6399871100000001  0.2500000000000000  0.5999268500000000   0.6870916800000000  0.2500000000000000  0.1499193600000000   0.8129083200000000  0.7500000000000000  0.6499193599999999   0.1870916800000000  0.2500000000000000  0.3500806400000000   0.4787665100000000  0.7500000000000000  0.3466060400000000   0.6169073500000000  0.0218923200000000  0.2105738400000000   0.8810368600000000  0.5181305899999999  0.0006728000000000   0.8830926500000000  0.5218923200000001  0.7105738400000000   0.5418373900000000  0.7500000000000000  0.9234700900000000   0.0418373900000000  0.7500000000000000  0.5765299100000000   0.0212334900000000  0.2500000000000000  0.8466060399999999   0.8810368600000000  0.9818694100000001  0.0006728000000000   0.5212334900000000  0.2500000000000000  0.6533939600000001   0.6169073500000000  0.4781076800000000  0.2105738400000000   0.3416336300000000  0.7500000000000000  0.9992352400000000   0.1583663700000000  0.2500000000000000  0.4992352400000000   0.6568040700000000  0.9841390800000001  0.7828391500000000   0.6189631400000000  0.0181305900000000  0.5006728000000000   0.8431959300000000  0.4841390800000000  0.2828391500000000   0.1169073500000000  0.0218923200000000  0.2894261600000000   0.1189631400000000  0.4818694100000000  0.9993272000000000   0.4581626100000000  0.2500000000000000  0.0765299100000000   0.3830926500000000  0.9781076800000000  0.7894261600000000   0.9787665100000000  0.7500000000000000  0.1533939600000000   0.3431959300000000  0.4841390800000000  0.2171608500000000   0.3810368600000000  0.5181305899999999  0.4993272000000000   0.1189631400000000  0.0181305900000000  0.9993272000000000   0.1568040700000000  0.9841390800000001  0.7171608500000000   0.8830926500000000  0.9781076800000000  0.7105738400000000   0.3830926500000000  0.5218923200000001  0.7894261600000000   0.9581626100000000  0.2500000000000000  0.4234700900000000   0.1568040700000000  0.5158609199999999  0.7171608500000000   0.6583663700000000  0.2500000000000000  0.0007647600000000   0.8416336300000000  0.7500000000000000  0.5007647600000000   0.3431959300000000  0.0158609200000000  0.2171608500000000   0.6568040700000000  0.5158609199999999  0.7828391500000000   0.3810368600000000  0.9818694100000001  0.4993272000000000   0.8431959300000000  0.0158609200000000  0.2828391500000000   0.1169073500000000  0.4781076800000000  0.2894261600000000   0.6189631400000000  0.4818694100000000  0.5006728000000000vasp-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     3     2 0.000 0.000 0.000