# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4ae5d030-8435-4278-80e1-05039820992f/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 Ba2TiO4 / Pna2_1 (33) / materials id 554529](https://mdr.nims.go.jp/datasets/590132cf-978a-431a-979a-839eef439338)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 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>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  48</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    22.9743371399999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.5311763700000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0992254499999996 Ba Ti O  24  12  48Direct   0.1110633500000000  0.0765880500000000  0.2343805600000000   0.1648054100000000  0.6998612500000000  0.2650220500000000   0.8351945900000000  0.3001387500000000  0.7650220500000000   0.5541221800000000  0.9267352200000000  0.7168116700000000   0.7190714700000000  0.5744415100000000  0.7614314000000000   0.5022159100000000  0.2992351200000000  0.7106027400000000   0.6110633500000000  0.4234119500000000  0.2343805600000000   0.1694490500000000  0.3022547000000000  0.7483224100000000   0.0022159100000000  0.2007648800000000  0.7106027400000000   0.3889366500000000  0.5765880500000000  0.7343805600000000   0.6694490500000000  0.1977453000000000  0.7483224100000000   0.6648054100000000  0.8001387500000000  0.2650220500000000   0.4458778200000000  0.0732647800000000  0.2168116700000000   0.2190714700000000  0.9255584900000000  0.7614314000000000   0.3351945900000000  0.1998612500000000  0.7650220500000000   0.8889366500000000  0.9234119500000000  0.7343805600000000   0.4977840900000000  0.7007648799999999  0.2106027400000000   0.0541221800000000  0.5732647799999999  0.7168116700000000   0.8305509500000000  0.6977453000000000  0.2483224100000000   0.3305509500000000  0.8022547000000000  0.2483224100000000   0.9458778200000000  0.4267352200000000  0.2168116700000000   0.9977840900000000  0.7992351200000000  0.2106027400000000   0.7809285300000000  0.0744415100000000  0.2614314000000000   0.2809285300000000  0.4255584900000000  0.2614314000000000   0.9279057100000000  0.0850405900000000  0.2433619000000000   0.9051385000000000  0.5862072700000001  0.7203633100000000   0.7594625400000000  0.4134726700000000  0.2525822300000000   0.0720942900000000  0.9149594100000000  0.7433619000000000   0.4279057100000000  0.4149594100000000  0.2433619000000000   0.0948615000000000  0.4137927300000000  0.2203633100000000   0.5948614999999999  0.0862072700000000  0.2203633100000000   0.5720942900000000  0.5850405900000000  0.7433619000000000   0.4051385000000000  0.9137927299999999  0.7203633100000000   0.2594625400000000  0.0865273300000000  0.2525822300000000   0.7405374600000000  0.9134726700000000  0.7525822300000000   0.2405374600000000  0.5865273300000000  0.7525822300000000   0.5751616100000000  0.1463054500000000  0.4906718000000000   0.2517265200000000  0.7047099000000000  0.9667716800000000   0.7482734799999999  0.2952901000000000  0.4667716800000000   0.5801578800000000  0.7029623700000001  0.5263156300000000   0.3895773000000000  0.5622782100000000  0.1747356800000000   0.5552980599999999  0.9364581500000000  0.1778809600000000   0.3351699200000000  0.0620756400000000  0.1869323100000000   0.0022697100000000  0.0528881100000000  0.3226482400000000   0.9977302900000000  0.9471118900000000  0.8226482400000000   0.2264997400000000  0.1402265100000000  0.9973094900000000   0.7224253700000001  0.5633982799999999  0.3182737500000000   0.4977302900000000  0.5528881100000000  0.8226482400000000   0.8895773000000000  0.9377217900000000  0.1747356800000000   0.6066962000000000  0.6430961500000000  0.9935837900000000   0.5730998800000000  0.2012776200000000  0.0144483000000000   0.3286122600000000  0.9435054200000000  0.6852500900000000   0.2482734800000000  0.2047099000000000  0.4667716800000000   0.7264997399999999  0.3597734900000000  0.9973094900000000   0.9447019400000000  0.4364581500000000  0.6778809600000000   0.7517265200000001  0.7952901000000000  0.9667716800000000   0.8351699200000000  0.4379243600000000  0.1869323100000000   0.0801578800000000  0.7970376299999999  0.5263156300000000   0.2775746300000000  0.4366017200000000  0.8182737500000000   0.4248383900000000  0.8536945499999999  0.9906718000000000   0.8286122600000000  0.5564945800000001  0.6852500900000000   0.7735002600000001  0.8597734900000000  0.4973094900000000   0.6713877400000000  0.0564945800000000  0.1852500900000000   0.6104227000000000  0.4377217900000000  0.6747356799999999   0.8933038000000000  0.1430961500000000  0.4935837900000000   0.2224253700000000  0.9366017200000000  0.3182737500000000   0.9198421200000000  0.2029623700000000  0.0263156300000000   0.1104227000000000  0.0622782100000000  0.6747356799999999   0.0552980600000000  0.5635418500000000  0.1778809600000000   0.4198421200000000  0.2970376300000000  0.0263156300000000   0.1713877400000000  0.4435054200000000  0.1852500900000000   0.1648300800000000  0.5620756400000000  0.6869323100000000   0.6648300800000000  0.9379243600000000  0.6869323100000000   0.4447019400000000  0.0635418500000000  0.6778809600000000   0.9248383900000000  0.6463054500000001  0.9906718000000000   0.5022697100000000  0.4471118900000000  0.3226482400000000   0.1066962000000000  0.8569038500000000  0.9935837900000000   0.0730998800000000  0.2987223800000000  0.0144483000000000   0.7775746299999999  0.0633982800000000  0.8182737500000000   0.2735002600000000  0.6402265100000000  0.4973094900000000   0.3933038000000000  0.3569038500000000  0.4935837900000000   0.0751616100000000  0.3536945500000000  0.4906718000000000   0.9269001200000000  0.7012776199999999  0.5144483000000000   0.4269001200000000  0.7987223800000001  0.5144483000000000vasp-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     2     3 0.000 0.000 0.000