# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1cd8f794-66a1-40d3-960b-b26adcf2758c/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 Na6Ge2Se7 / C2/c (15) / materials id 18100](https://mdr.nims.go.jp/datasets/951fd32e-e493-4013-aa56-ed3a9e84c0ec)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>  56</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 Se   1.0     9.3210066200000004    0.0000000000000000    0.0177815100000000     0.0000000000000000   10.9017796300000001    0.0000000000000000    -3.8318093900000001    0.0000000000000000   15.2771981500000003 Na Ge Se  24   8  28Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.3794855400000000  0.6445623100000000  0.9251629000000000   0.6205144600000000  0.6445623100000000  0.5748371000000000   0.6205144600000000  0.3554376900000000  0.0748371000000000   0.3794855400000000  0.3554376900000000  0.4251629000000000   0.5000000000000000  0.0828878400000000  0.7500000000000000   0.5000000000000000  0.9171121600000000  0.2500000000000000   0.2736444100000000  0.7788839300000000  0.6406133700000001   0.7263555900000001  0.7788839300000000  0.8593866300000000   0.7263555900000001  0.2211160700000000  0.3593866300000000   0.2736444100000000  0.2211160700000000  0.1406133700000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.8794855400000000  0.1445623100000000  0.9251629000000000   0.1205144600000000  0.1445623100000000  0.5748371000000000   0.1205144600000000  0.8554376900000000  0.0748371000000000   0.8794855400000000  0.8554376900000000  0.4251629000000000   0.0000000000000000  0.5828878399999999  0.7500000000000000   0.0000000000000000  0.4171121600000000  0.2500000000000000   0.7736444099999999  0.2788839300000000  0.6406133700000001   0.2263555900000000  0.2788839300000000  0.8593866300000000   0.2263555900000000  0.7211160700000000  0.3593866300000000   0.7736444099999999  0.7211160700000000  0.1406133700000000   0.1587322000000000  0.9174173900000000  0.8615028600000000   0.8412678000000000  0.9174173900000000  0.6384971400000000   0.8412678000000000  0.0825826100000000  0.1384971400000000   0.1587322000000000  0.0825826100000000  0.3615028600000000   0.6587322000000000  0.4174173900000000  0.8615028600000000   0.3412678000000000  0.4174173900000000  0.6384971400000000   0.3412678000000000  0.5825826100000000  0.1384971400000000   0.6587322000000000  0.5825826100000000  0.3615028600000000   0.3791537900000000  0.8720101200000000  0.8201540800000000   0.6208462100000001  0.8720101200000000  0.6798459200000000   0.6208462100000001  0.1279898800000000  0.1798459200000000   0.3791537900000000  0.1279898800000000  0.3201540800000000   0.1952692200000000  0.0684181400000000  0.9724448300000000   0.8047307800000000  0.0684181400000000  0.5275551700000001   0.8047307800000000  0.9315818600000000  0.0275551700000000   0.1952692200000000  0.9315818600000000  0.4724448300000000   0.5494074099999999  0.2381042500000000  0.8978845800000000   0.4505925900000000  0.2381042500000000  0.6021154200000001   0.4505925900000000  0.7618957500000000  0.1021154200000000   0.5494074099999999  0.7618957500000000  0.3978845800000000   0.5000000000000000  0.5401114700000000  0.7500000000000000   0.5000000000000000  0.4598885300000000  0.2500000000000000   0.8791537900000000  0.3720101200000000  0.8201540800000000   0.1208462100000000  0.3720101200000000  0.6798459200000000   0.1208462100000000  0.6279898800000000  0.1798459200000000   0.8791537900000000  0.6279898800000000  0.3201540800000000   0.6952692200000000  0.5684181400000000  0.9724448300000000   0.3047307800000000  0.5684181400000000  0.5275551700000001   0.3047307800000000  0.4315818600000000  0.0275551700000000   0.6952692200000000  0.4315818600000000  0.4724448300000000   0.0494074100000000  0.7381042500000000  0.8978845800000000   0.9505925900000000  0.7381042500000000  0.6021154200000001   0.9505925900000000  0.2618957500000000  0.1021154200000000   0.0494074100000000  0.2618957500000000  0.3978845800000000   0.0000000000000000  0.0401114700000000  0.7500000000000000   0.0000000000000000  0.9598885300000000  0.2500000000000000vasp-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     2     2     1 0.000 0.000 0.000