# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f9f15f38-e788-4c75-b131-d510ca89c059/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 Na4Ge2Te5 / P2_1/c (14) / materials id 568060](https://mdr.nims.go.jp/datasets/67ce3a0c-0e6c-4f11-8814-504cd6324236)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 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>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  40</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     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 Ge Te   1.0    13.8863162199999994    0.0000000000000000   -0.1011748600000000     0.0000000000000000   12.8651856900000006    0.0000000000000000    -0.8165526300000000    0.0000000000000000   14.9019572199999999 Na Ge Te  32  16  40Direct   0.4058646000000000  0.6218119600000001  0.0545279500000000   0.9198226400000000  0.1338272500000000  0.5674458099999999   0.5131044200000000  0.1580643600000000  0.7357134200000000   0.2128437900000000  0.6426201400000000  0.6533614300000000   0.8820450100000000  0.6332722500000000  0.5405530200000002   0.0046318400000000  0.5839851600000000  0.2702942500000000   0.2128437900000000  0.8573798600000000  0.1533614300000000   0.9198226400000000  0.3661727500000000  0.0674458100000000   0.6000490199999999  0.6232961100000001  0.4461041500000000   0.3020074700000000  0.0951863000000000  0.3603889600000000   0.7871562100000000  0.3573798600000000  0.3466385700000000   0.1179549900000000  0.1332722500000000  0.9594469799999999   0.6979925300000001  0.5951862999999999  0.1396110400000000   0.5131044200000000  0.3419356400000000  0.2357134200000000   0.8820450100000000  0.8667277500000000  0.0405530200000000   0.5941354000000000  0.3781880400000000  0.9454720500000000   0.6979925300000001  0.9048137000000001  0.6396110400000000   0.0801773600000000  0.6338272500000000  0.9325541900000001   0.7871562100000000  0.1426201400000000  0.8466385700000000   0.3020074700000000  0.4048137000000000  0.8603889600000000   0.4868955800000000  0.8419356400000000  0.2642865800000000   0.5941354000000000  0.1218119600000000  0.4454720500000000   0.4868955800000000  0.6580643600000000  0.7642865800000000   0.0046318400000000  0.9160148400000000  0.7702942500000001   0.3999509800000000  0.3767038900000000  0.5538958500000000   0.4058646000000000  0.8781880399999999  0.5545279500000000   0.9953681599999999  0.0839851600000000  0.2297057500000000   0.6000490199999999  0.8767038900000000  0.9461041500000000   0.9953681599999999  0.4160148400000000  0.7297057499999999   0.0801773600000000  0.8661727500000000  0.4325541900000000   0.3999509800000000  0.1232961100000000  0.0538958500000000   0.1179549900000000  0.3667277500000000  0.4594469800000000   0.1776938300000000  0.3018423100000000  0.2127069300000000   0.2788669300000000  0.6635237700000001  0.4190860800000000   0.2788669300000000  0.8364762299999999  0.9190860800000000   0.7816118000000000  0.5901748099999999  0.9155668200000000   0.3267372100000000  0.5584510800000000  0.2908782600000000   0.6732627900000000  0.4415489200000000  0.7091217400000001   0.6732627900000000  0.0584510800000000  0.2091217400000000   0.8223061700000001  0.6981576899999999  0.7872930700000000   0.8223061700000001  0.8018423100000001  0.2872930700000000   0.7211330700000000  0.1635237700000000  0.0809139200000000   0.2183882000000000  0.4098251900000000  0.0844331800000000   0.7816118000000000  0.9098251900000001  0.4155668200000000   0.3267372100000000  0.9415489200000000  0.7908782599999999   0.2183882000000000  0.0901748100000000  0.5844331800000000   0.1776938300000000  0.1981576900000000  0.7127069300000000   0.7211330700000000  0.3364762300000000  0.5809139200000000   0.2887024200000000  0.6502368800000000  0.8559384400000000   0.4987071900000000  0.4051141200000000  0.7442973700000000   0.8011812200000000  0.0968247400000000  0.3438167300000000   0.5959094300000001  0.1270438500000000  0.9508960100000000   0.8915006900000000  0.1139570000000000  0.0374303500000000   0.1084993100000000  0.6139570000000000  0.4625696500000000   0.9922156400000000  0.6657198100000000  0.7368250500000000   0.3116949900000000  0.3607009900000000  0.3376356700000000   0.2083027700000000  0.1138685900000000  0.1640598900000000   0.1988187800000000  0.9031752600000000  0.6561832700000000   0.6883050100000000  0.8607009900000000  0.1623643300000000   0.5012928100000000  0.5948858800000000  0.2557026300000000   0.4987071900000000  0.0948858800000000  0.2442973700000000   0.0077843600000000  0.3342801900000000  0.2631749500000000   0.8989709299999999  0.6218161200000001  0.0511769700000000   0.3116949900000000  0.1392990100000000  0.8376356700000001   0.7112975800000000  0.3497631200000000  0.1440615600000000   0.5012928100000000  0.9051141200000000  0.7557026300000000   0.1010290700000000  0.1218161200000000  0.4488230300000000   0.1010290700000000  0.3781838800000000  0.9488230300000000   0.6883050100000000  0.6392990100000000  0.6623643299999999   0.9922156400000000  0.8342801900000000  0.2368250500000000   0.1084993100000000  0.8860430000000000  0.9625696500000001   0.7916972300000000  0.8861314100000000  0.8359401100000000   0.0077843600000000  0.1657198100000000  0.7631749500000000   0.2887024200000000  0.8497631200000000  0.3559384400000000   0.4040905700000000  0.6270438500000000  0.5491039900000000   0.2083027700000000  0.3861314100000000  0.6640598900000000   0.3939056400000000  0.3717106500000000  0.0520292500000000   0.4040905700000000  0.8729561500000000  0.0491039900000000   0.6060943599999999  0.6282893500000000  0.9479707500000000   0.3939056400000000  0.1282893500000000  0.5520292500000000   0.7112975800000000  0.1502368800000000  0.6440615599999999   0.8989709299999999  0.8781838800000000  0.5511769700000000   0.7916972300000000  0.6138685900000000  0.3359401100000000   0.8915006900000000  0.3860430000000000  0.5374303499999999   0.6060943599999999  0.8717106500000000  0.4479707500000000   0.8011812200000000  0.4031752600000000  0.8438167300000000   0.1988187800000000  0.5968247400000000  0.1561832700000000   0.5959094300000001  0.3729561500000000  0.4508960100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     1 0.000 0.000 0.000