# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f03b9a26-2d09-43ca-9445-32e014363d9e/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 BaNaNdSi2O7 / Pbca (61) / materials id 559384](https://mdr.nims.go.jp/datasets/b91dcc76-2f38-43e2-a983-9018be18d471)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  56</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 Na Nd Si O   1.0     9.3304868699999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.1696542599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5261883500000000 Ba Na Nd Si O   8   8   8  16  56Direct   0.0838307700000000  0.8952202100000000  0.8210813900000000   0.5838307700000001  0.8952202100000000  0.6789186100000000   0.9161692299999999  0.3952202100000000  0.6789186100000000   0.4161692300000000  0.3952202100000000  0.8210813900000000   0.4161692300000000  0.1047797900000000  0.3210813900000000   0.9161692299999999  0.1047797900000000  0.1789186100000000   0.0838307700000000  0.6047797900000000  0.3210813900000000   0.5838307700000001  0.6047797900000000  0.1789186100000000   0.5610987500000000  0.1948980200000000  0.5871404000000000   0.4389012500000000  0.8051019800000000  0.4128596000000000   0.9389012500000000  0.6948980200000000  0.5871404000000000   0.4389012500000000  0.6948980200000000  0.9128596000000000   0.5610987500000000  0.3051019800000000  0.0871404000000000   0.0610987500000000  0.1948980200000000  0.9128596000000000   0.0610987500000000  0.3051019800000000  0.4128596000000000   0.9389012500000000  0.8051019800000000  0.0871404000000000   0.8994675599999999  0.3964146500000000  0.0825017000000000   0.1005324400000000  0.6035853500000000  0.9174983000000000   0.8994675599999999  0.1035853500000000  0.5825017000000000   0.6005324400000001  0.8964146500000000  0.0825017000000000   0.6005324400000001  0.6035853500000000  0.5825017000000000   0.3994675600000000  0.1035853500000000  0.9174983000000000   0.3994675600000000  0.3964146500000000  0.4174983000000000   0.1005324400000000  0.8964146500000000  0.4174983000000000   0.2803855800000000  0.4838214000000000  0.1055604300000000   0.7196144200000000  0.9838214000000000  0.3944395700000000   0.7536225300000000  0.7233503900000000  0.8524817500000000   0.2196144200000000  0.9838214000000000  0.1055604300000000   0.2196144200000000  0.5161785999999999  0.6055604299999999   0.7803855800000000  0.4838214000000000  0.3944395700000000   0.2536225300000000  0.7233503900000000  0.6475182500000001   0.2463774700000000  0.2766496100000000  0.1475182500000000   0.7196144200000000  0.5161785999999999  0.8944395700000000   0.7463774700000000  0.2766496100000000  0.3524817500000000   0.2803855800000000  0.0161786000000000  0.6055604299999999   0.7536225300000000  0.7766496100000000  0.3524817500000000   0.2463774700000000  0.2233503900000000  0.6475182500000001   0.2536225300000000  0.7766496100000000  0.1475182500000000   0.7463774700000000  0.2233503900000000  0.8524817500000000   0.7803855800000000  0.0161786000000000  0.8944395700000000   0.1050117700000000  0.0082633000000000  0.5994577100000000   0.2651755700000000  0.2870779900000000  0.3011159000000000   0.5777926900000000  0.2296037600000000  0.8918216000000000   0.1564554200000000  0.0456745500000000  0.9877683800000000   0.8525605100000000  0.1927109100000000  0.4001148500000000   0.7651755700000000  0.2129220100000000  0.6988841000000000   0.6766237399999999  0.8711690100000000  0.4239256900000000   0.3410390900000000  0.9894153700000000  0.7461765600000000   0.3525605100000000  0.3072890900000000  0.5998851500000000   0.9222073100000000  0.7296037600000000  0.8918216000000000   0.5777926900000000  0.2703962400000000  0.3918216000000000   0.3949882300000000  0.9917367000000000  0.0994577100000000   0.3435445800000000  0.9543254500000000  0.4877683800000000   0.3949882300000000  0.5082633000000000  0.5994577100000000   0.3410390900000000  0.5105846300000000  0.2461765600000000   0.6766237399999999  0.6288309900000000  0.9239256900000000   0.1474394900000000  0.8072890900000000  0.5998851500000000   0.8410390900000000  0.5105846300000000  0.2538234400000000   0.1564554200000000  0.4543254500000000  0.4877683800000000   0.8525605100000000  0.3072890900000000  0.9001148500000000   0.2348244300000000  0.7129220100000000  0.8011159000000000   0.2651755700000000  0.2129220100000000  0.8011159000000000   0.6564554200000000  0.0456745500000000  0.5122316200000000   0.1474394900000000  0.6927109100000000  0.0998851500000000   0.8435445800000000  0.5456745500000000  0.5122316200000000   0.6474394900000000  0.8072890900000000  0.9001148500000000   0.8233762600000000  0.3711690100000000  0.4239256900000000   0.7348244300000000  0.7129220100000000  0.6988841000000000   0.8949882300000001  0.5082633000000000  0.9005422900000000   0.1766237400000000  0.8711690100000000  0.0760743100000000   0.1050117700000000  0.4917367000000000  0.0994577100000000   0.1589609100000000  0.0105846300000000  0.2461765600000000   0.6050117699999999  0.4917367000000000  0.4005422900000000   0.3233762600000000  0.3711690100000000  0.0760743100000000   0.0777926900000000  0.2296037600000000  0.6081784000000000   0.7651755700000000  0.2870779900000000  0.1988841000000000   0.7348244300000000  0.7870779900000000  0.1988841000000000   0.1589609100000000  0.4894153700000000  0.7461765600000000   0.6564554200000000  0.4543254500000000  0.0122316200000000   0.3233762600000000  0.1288309900000000  0.5760743100000000   0.0777926900000000  0.2703962400000000  0.1081784000000000   0.2348244300000000  0.7870779900000000  0.3011159000000000   0.6474394900000000  0.6927109100000000  0.4001148500000000   0.6589609100000000  0.4894153700000000  0.7538234400000000   0.3525605100000000  0.1927109100000000  0.0998851500000000   0.6589609100000000  0.0105846300000000  0.2538234400000000   0.3435445800000000  0.5456745500000000  0.9877683800000000   0.8949882300000001  0.9917367000000000  0.4005422900000000   0.9222073100000000  0.7703962400000000  0.3918216000000000   0.4222073100000000  0.7296037600000000  0.6081784000000000   0.1766237400000000  0.6288309900000000  0.5760743100000000   0.6050117699999999  0.0082633000000000  0.9005422900000000   0.8233762600000000  0.1288309900000000  0.9239256900000000   0.8435445800000000  0.9543254500000000  0.0122316200000000   0.4222073100000000  0.7703962400000000  0.1081784000000000   0.8410390900000000  0.9894153700000000  0.7538234400000000vasp-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     1     2 0.000 0.000 0.000