# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2fc8688c-c138-48ca-9f8e-c0fe57bb0f05/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 Na2Si2O5 / P2_1/c (14) / materials id 556423](https://mdr.nims.go.jp/datasets/fe19c199-793b-4309-ab53-b4b3360a8348)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  80</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 Na Si O   1.0     4.8505106700000002    0.0000000000000000   -0.0011748200000000     0.0000000000000000   24.0033274100000007    0.0000000000000000    -0.0246792300000000    0.0000000000000000    8.1506866900000006 Na Si O  16  16  40Direct   0.2742679500000000  0.4857263400000000  0.3554744200000000   0.7548771700000000  0.7813540999999999  0.7765101000000000   0.2451228300000000  0.2813541000000000  0.7234899000000000   0.2451228300000000  0.2186459000000000  0.2234899000000000   0.7707079800000000  0.2379816200000000  0.9749235600000000   0.7463411900000000  0.4726097100000000  0.1016107900000000   0.7257320500000000  0.9857263400000000  0.1445255800000000   0.2536588100000000  0.9726097100000000  0.3983892100000000   0.2536588100000000  0.5273902900000000  0.8983892099999999   0.7463411900000000  0.0273902900000000  0.6016107900000001   0.7257320500000000  0.5142736600000000  0.6445255800000000   0.7707079800000000  0.2620183800000000  0.4749235600000000   0.2742679500000000  0.0142736600000000  0.8554744200000000   0.2292920200000000  0.7620183800000000  0.0250764400000000   0.7548771700000000  0.7186459000000001  0.2765101000000000   0.2292920200000000  0.7379816200000000  0.5250764400000000   0.7955643299999999  0.6103263000000000  0.9803656600000000   0.2969730800000000  0.6368291400000000  0.1960822500000000   0.7030269200000000  0.3631708600000000  0.8039177500000000   0.2969730800000000  0.8631708600000000  0.6960822500000000   0.3164403700000000  0.1594280700000000  0.8582256600000000   0.6835596300000000  0.6594280699999999  0.6417743400000000   0.1824709100000000  0.5915574299999999  0.5371963900000001   0.6835596300000000  0.8405719300000000  0.1417743400000000   0.7955643299999999  0.8896737000000000  0.4803656600000000   0.2044356700000000  0.3896737000000000  0.0196343400000000   0.7030269200000000  0.1368291400000000  0.3039177500000000   0.8175290900000001  0.0915574300000000  0.9628036100000000   0.2044356700000000  0.1103263000000000  0.5196343400000000   0.1824709100000000  0.9084425700000001  0.0371963900000000   0.8175290900000001  0.4084425700000000  0.4628036100000000   0.3164403700000000  0.3405719300000000  0.3582256600000000   0.7557166000000000  0.0888561800000000  0.1620944400000000   0.1474265100000000  0.3927562800000000  0.4420465600000000   0.2667013800000000  0.4519671100000000  0.0781898500000000   0.3746324900000000  0.1311678600000000  0.3557795500000000   0.2339462500000000  0.8007168500000000  0.7521063800000000   0.7660537500000000  0.1992831500000000  0.2478936200000000   0.3523987400000000  0.6447939400000000  0.6159570500000000   0.2339462500000000  0.6992831500000001  0.2521063800000000   0.2442834000000000  0.5888561800000001  0.3379055600000000   0.6253675100000000  0.6311678600000000  0.1442204500000000   0.2566713400000000  0.1590820600000000  0.6592921899999999   0.2458296300000000  0.9674542900000001  0.1173250500000000   0.7433286600000000  0.8409179400000000  0.3407078100000000   0.3746324900000000  0.3688321400000000  0.8557795500000001   0.8525734899999999  0.6072437200000000  0.5579534400000000   0.7466148600000000  0.7812101100000000  0.0630188800000000   0.8745626600000000  0.1152443600000000  0.4674068600000000   0.6476012600000001  0.1447939400000000  0.8840429500000000   0.8745626600000000  0.3847556400000000  0.9674068600000000   0.7541703700000000  0.4674542900000000  0.3826749500000000   0.7332986200000000  0.5480328900000000  0.9218101500000000   0.2442834000000000  0.9111438199999999  0.8379055600000000   0.6253675100000000  0.8688321400000000  0.6442204499999999   0.1254373400000000  0.8847556400000000  0.5325931400000000   0.7541703700000000  0.0325457100000000  0.8826749500000000   0.7660537500000000  0.3007168500000000  0.7478936199999999   0.2533851400000000  0.2812101100000000  0.4369811200000000   0.2566713400000000  0.3409179400000000  0.1592921900000000   0.1474265100000000  0.1072437200000000  0.9420465600000000   0.2533851400000000  0.2187898900000000  0.9369811200000000   0.7466148600000000  0.7187898900000000  0.5630188800000000   0.8525734899999999  0.8927562800000000  0.0579534400000000   0.2458296300000000  0.5325457099999999  0.6173250500000000   0.1254373400000000  0.6152443599999999  0.0325931400000000   0.3523987400000000  0.8552060600000000  0.1159570500000000   0.7433286600000000  0.6590820600000000  0.8407078100000001   0.7557166000000000  0.4111438200000000  0.6620944400000000   0.7332986200000000  0.9519671100000000  0.4218101500000000   0.2667013800000000  0.0480328900000000  0.5781898500000000   0.6476012600000001  0.3552060600000000  0.3840429500000000vasp-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     4     1     2 0.000 0.000 0.000