# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7a2075f7-c3d1-4322-a252-24f48c7a5897/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 BaTi2O5 / C2 (5) / materials id 555966](https://mdr.nims.go.jp/datasets/1f7fd8f3-bbfb-4991-aca6-42257ae37057)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  36</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  90</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 Ti O   1.0    16.8697439699999983    0.0000000000000000   -0.0147117500000000     0.0000000000000000    3.9162075000000001    0.0000000000000000    -2.1210133600000001    0.0000000000000000    9.1969171799999998 Ba Ti O   6  12  30Direct   0.1312083400000000  0.5025374600000000  0.9826646500000000   0.3687916600000000  0.0025374600000000  0.0173353500000000   0.5000000000000000  0.0045086800000000  0.5000000000000000   0.6312083399999999  0.0025374600000000  0.9826646500000000   0.8687916600000000  0.5025374600000000  0.0173353500000000   0.0000000000000000  0.5045086800000000  0.5000000000000000   0.4609185700000000  0.4778769600000000  0.7898587000000000   0.3336258200000000  0.5095390200000001  0.3058503500000000   0.1663741800000000  0.0095390200000000  0.6941496500000000   0.2931663200000000  0.5135498800000000  0.6271045399999999   0.0390814300000000  0.9778769600000000  0.2101413000000000   0.2068336800000000  0.0135498800000000  0.3728954600000000   0.9609185700000000  0.9778769600000000  0.7898587000000000   0.8336258200000000  0.0095390200000000  0.3058503500000000   0.6663741800000000  0.5095390200000001  0.6941496500000000   0.7931663200000000  0.0135498800000000  0.6271045399999999   0.5390814300000000  0.4778769600000000  0.2101413000000000   0.7068336800000000  0.5135498800000000  0.3728954600000000   0.2888887100000000  0.5072510600000000  0.1218577400000000   0.2651873300000000  0.0114399400000000  0.6008414000000000   0.1749382100000000  0.5105148900000001  0.6614412900000000   0.3473542300000000  0.5098324800000000  0.8153910600000001   0.0000000000000000  0.0136393900000000  0.0000000000000000   0.3250617900000000  0.0105148900000000  0.3385587100000000   0.1526457700000000  0.0098324800000000  0.1846089400000000   0.2111112900000000  0.0072510600000000  0.8781422600000000   0.4652321500000000  0.0172811900000000  0.7904123199999999   0.0575788600000000  0.0146849000000000  0.7105344499999999   0.0347678500000000  0.5172811899999998  0.2095876800000000   0.3916891300000000  0.5091581600000000  0.5730215400000001   0.2348126700000000  0.5114399400000000  0.3991586000000000   0.1083108700000000  0.0091581600000000  0.4269784600000000   0.4424211400000000  0.5146849000000000  0.2894655500000000   0.7888887099999999  0.0072510600000000  0.1218577400000000   0.7651873300000001  0.5114399400000000  0.6008414000000000   0.6749382100000000  0.0105148900000000  0.6614412900000000   0.8473542300000000  0.0098324800000000  0.8153910600000001   0.5000000000000000  0.5136393900000000  0.0000000000000000   0.8250617900000000  0.5105148900000001  0.3385587100000000   0.6526457700000000  0.5098324800000000  0.1846089400000000   0.7111112900000001  0.5072510600000000  0.8781422600000000   0.9652321500000000  0.5172811899999998  0.7904123199999999   0.5575788600000000  0.5146849000000000  0.7105344499999999   0.5347678499999999  0.0172811900000000  0.2095876800000000   0.8916891300000001  0.0091581600000000  0.5730215400000001   0.7348126699999999  0.0114399400000000  0.3991586000000000   0.6083108699999999  0.5091581600000000  0.4269784600000000   0.9424211400000000  0.0146849000000000  0.2894655500000000vasp-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     5     2 0.000 0.000 0.000