# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4397b017-914d-4d4f-9de5-9ef9d2b2900d/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 CuMo3Cl7 / Pn-3 (201) / materials id 568397](https://mdr.nims.go.jp/datasets/8e93a4fa-0349-4850-8b1c-6ddb38d6a058)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Mo</c><c>     95.94000000</c><c>     12.00000000</c><c>  PAW_PBE Mo_pv 04Feb2005               </c></rc>    <rc><c>  56</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 Cu Mo Cl   1.0    12.7695935200000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.7695935200000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.7695935200000008 Cu Mo Cl   8  24  56Direct   0.1905440400000000  0.1905440400000000  0.1905440400000000   0.3094559600000000  0.6905440400000000  0.6905440400000000   0.6905440400000000  0.3094559600000000  0.6905440400000000   0.1905440400000000  0.8094559600000000  0.8094559600000000   0.3094559600000000  0.3094559600000000  0.3094559600000000   0.6905440400000000  0.6905440400000000  0.3094559600000000   0.8094559600000000  0.8094559600000000  0.1905440400000000   0.8094559600000000  0.1905440400000000  0.8094559600000000   0.6123578800000000  0.7756534100000000  0.7181256200000000   0.3876421200000000  0.2243465900000000  0.7181256200000000   0.7181256200000000  0.6123578800000000  0.7756534100000000   0.7818743800000000  0.1123578800000000  0.2756534100000000   0.8876421200000000  0.2756534100000000  0.2181256200000000   0.7243465900000000  0.7818743800000000  0.8876421200000000   0.2243465900000000  0.7181256200000000  0.3876421200000000   0.7181256200000000  0.3876421200000000  0.2243465900000000   0.7243465900000000  0.2181256200000000  0.1123578800000000   0.2181256200000000  0.8876421200000000  0.2756534100000000   0.7756534100000000  0.2818743800000000  0.3876421200000000   0.1123578800000000  0.7243465900000000  0.2181256200000000   0.2756534100000000  0.2181256200000000  0.8876421200000000   0.2818743800000000  0.3876421200000000  0.7756534100000000   0.2181256200000000  0.1123578800000000  0.7243465900000000   0.8876421200000000  0.7243465900000000  0.7818743800000000   0.2756534100000000  0.7818743800000000  0.1123578800000000   0.1123578800000000  0.2756534100000000  0.7818743800000000   0.7818743800000000  0.8876421200000000  0.7243465900000000   0.2243465900000000  0.2818743800000000  0.6123578800000000   0.2818743800000000  0.6123578800000000  0.2243465900000000   0.7756534100000000  0.7181256200000000  0.6123578800000000   0.3876421200000000  0.7756534100000000  0.2818743800000000   0.6123578800000000  0.2243465900000000  0.2818743800000000   0.4336441900000000  0.6752265399999999  0.1253202000000000   0.1752265400000000  0.3746798000000000  0.9336441900000000   0.8860440800000000  0.1139559200000000  0.1139559200000000   0.3247734600000000  0.8746798000000000  0.4336441900000000   0.8746798000000000  0.4336441900000000  0.3247734600000000   0.1139559200000000  0.8860440800000000  0.1139559200000000   0.0696032800000000  0.3129659800000000  0.1706493500000000   0.4303967200000000  0.1870340200000000  0.3293506500000000   0.9336441900000000  0.8247734600000001  0.6253202000000000   0.3129659800000000  0.8293506500000000  0.9303967200000000   0.3129659800000000  0.1706493500000000  0.0696032800000000   0.1139559200000000  0.1139559200000000  0.8860440800000000   0.6752265399999999  0.8746798000000000  0.5663558100000000   0.9303967200000000  0.6870340200000000  0.1706493500000000   0.6139559200000000  0.6139559200000000  0.6139559200000000   0.1253202000000000  0.5663558100000000  0.3247734600000000   0.0696032800000000  0.6870340200000000  0.8293506500000000   0.8746798000000000  0.5663558100000000  0.6752265399999999   0.5663558100000000  0.3247734600000000  0.1253202000000000   0.3293506500000000  0.4303967200000000  0.1870340200000000   0.8247734600000001  0.3746798000000000  0.0663558100000000   0.1752265400000000  0.6253202000000000  0.0663558100000000   0.3746798000000000  0.9336441900000000  0.1752265400000000   0.3860440800000000  0.3860440800000000  0.6139559200000000   0.1253202000000000  0.4336441900000000  0.6752265399999999   0.8129659800000000  0.6706493499999999  0.4303967200000000   0.4303967200000000  0.8129659800000000  0.6706493499999999   0.3860440800000000  0.6139559200000000  0.3860440800000000   0.5696032799999999  0.1870340200000000  0.6706493499999999   0.9336441900000000  0.1752265400000000  0.3746798000000000   0.4336441900000000  0.3247734600000000  0.8746798000000000   0.3746798000000000  0.0663558100000000  0.8247734600000001   0.6253202000000000  0.9336441900000000  0.8247734600000001   0.1706493500000000  0.0696032800000000  0.3129659800000000   0.5696032799999999  0.8129659800000000  0.3293506500000000   0.8247734600000001  0.6253202000000000  0.9336441900000000   0.9303967200000000  0.3129659800000000  0.8293506500000000   0.6870340200000000  0.1706493500000000  0.9303967200000000   0.0663558100000000  0.8247734600000001  0.3746798000000000   0.3247734600000000  0.1253202000000000  0.5663558100000000   0.6752265399999999  0.1253202000000000  0.4336441900000000   0.6139559200000000  0.3860440800000000  0.3860440800000000   0.8860440800000000  0.8860440800000000  0.8860440800000000   0.8129659800000000  0.3293506500000000  0.5696032799999999   0.1706493500000000  0.9303967200000000  0.6870340200000000   0.1870340200000000  0.6706493499999999  0.5696032799999999   0.6706493499999999  0.4303967200000000  0.8129659800000000   0.3293506500000000  0.5696032799999999  0.8129659800000000   0.6706493499999999  0.5696032799999999  0.1870340200000000   0.8293506500000000  0.9303967200000000  0.3129659800000000   0.1870340200000000  0.3293506500000000  0.4303967200000000   0.6870340200000000  0.8293506500000000  0.0696032800000000   0.0663558100000000  0.1752265400000000  0.6253202000000000   0.8293506500000000  0.0696032800000000  0.6870340200000000   0.6253202000000000  0.0663558100000000  0.1752265400000000   0.5663558100000000  0.6752265399999999  0.8746798000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     2 0.000 0.000 0.000