# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8fd8eeb9-9341-4585-9f99-d8865531622e/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 GaAg(PSe3)2 / Pbca (61) / materials id 654129](https://mdr.nims.go.jp/datasets/6a9f2041-727e-44af-a223-1e23d26bf644)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>   8</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</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 = 387.224500     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 Ga Ag P Se   1.0     7.4429838000000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.0670351999999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.3443820700000018 Ga Ag P Se   8   8  16  48Direct   0.7327002200000000  0.3657686400000000  0.3421153600000000   0.7672997800000000  0.6342313600000000  0.8421153600000000   0.2672997800000000  0.6342313600000000  0.6578846400000000   0.2327002200000000  0.3657686400000000  0.1578846400000000   0.2327002200000000  0.1342313600000000  0.6578846400000000   0.2672997800000000  0.8657686400000000  0.1578846400000000   0.7327002200000000  0.1342313600000000  0.8421153600000000   0.7672997800000000  0.8657686400000000  0.3421153600000000   0.8628679000000000  0.4111977400000000  0.5149932500000001   0.6371321000000000  0.9111977400000000  0.5149932500000001   0.8628679000000000  0.0888022600000000  0.0149932500000000   0.3628679000000000  0.0888022600000000  0.4850067500000000   0.1371321000000000  0.9111977400000000  0.9850067500000000   0.6371321000000000  0.5888022600000000  0.0149932500000000   0.3628679000000000  0.4111977400000000  0.9850067500000000   0.1371321000000000  0.5888022600000000  0.4850067500000000   0.5404498300000000  0.3994853400000000  0.8426961200000000   0.7590265500000000  0.3672668000000000  0.9128218500000000   0.7590265500000000  0.1327332000000000  0.4128218500000000   0.2409734500000000  0.8672668000000000  0.5871781500000000   0.0404498300000000  0.3994853400000000  0.6573038800000000   0.4595501700000000  0.8994853400000000  0.6573038800000000   0.9595501700000000  0.8994853400000000  0.8426961200000000   0.7409734500000000  0.8672668000000000  0.9128218500000000   0.0404498300000000  0.1005146600000000  0.1573038800000000   0.2590265500000000  0.1327332000000000  0.0871781500000000   0.2590265500000000  0.3672668000000000  0.5871781500000000   0.9595501700000000  0.6005146600000000  0.3426961200000000   0.5404498300000000  0.1005146600000000  0.3426961200000000   0.7409734500000000  0.6327332000000000  0.4128218500000000   0.4595501700000000  0.6005146600000000  0.1573038800000000   0.2409734500000000  0.6327332000000000  0.0871781500000000   0.3691180300000000  0.5376340399999999  0.5667214400000000   0.5344081100000000  0.7667754700000000  0.8666009299999999   0.6825873400000000  0.9906972900000000  0.6201322700000000   0.8130635300000000  0.5075306100000000  0.2711770900000000   0.6308819700000000  0.0376340400000000  0.9332785600000000   0.6495457600000001  0.2044944700000000  0.4945214300000000   0.1308819700000000  0.0376340400000000  0.5667214400000000   0.0310376700000000  0.7675687900000000  0.3067310700000000   0.1308819700000000  0.4623659600000000  0.0667214400000000   0.8130635300000000  0.9924693900000000  0.7711770900000000   0.3174126600000000  0.4906972900000000  0.8798677300000000   0.6495457600000001  0.2955055300000000  0.9945214300000000   0.1869364700000000  0.4924693900000000  0.7288229100000000   0.8691180300000000  0.9623659600000000  0.4332785600000000   0.5310376700000000  0.7324312100000000  0.6932689300000000   0.0310376700000000  0.7324312100000000  0.8067310700000000   0.3130635300000000  0.9924693900000000  0.7288229100000000   0.3504542400000000  0.7955055300000000  0.5054785700000000   0.4655918900000000  0.2332245300000000  0.1333990700000000   0.8691180300000000  0.5376340399999999  0.9332785600000000   0.8504542400000000  0.7955055300000000  0.9945214300000000   0.9655918900000000  0.2332245300000000  0.3666009300000000   0.3691180300000000  0.9623659600000000  0.0667214400000000   0.0344081100000000  0.7667754700000000  0.6333990700000001   0.5310376700000000  0.7675687900000000  0.1932689300000000   0.6869364700000000  0.0075306100000000  0.2711770900000000   0.6308819700000000  0.4623659600000000  0.4332785600000000   0.5344081100000000  0.7332245300000000  0.3666009300000000   0.3130635300000000  0.5075306100000000  0.2288229100000000   0.1495457600000000  0.2955055300000000  0.5054785700000000   0.1825873400000000  0.5093027100000000  0.3798677300000000   0.9689623300000000  0.2324312100000000  0.6932689300000000   0.3504542400000000  0.7044944700000000  0.0054785700000000   0.8174126600000000  0.4906972900000000  0.6201322700000000   0.8504542400000000  0.7044944700000000  0.4945214300000000   0.6825873400000000  0.5093027100000000  0.1201322700000000   0.9655918900000000  0.2667754700000000  0.8666009299999999   0.4689623300000000  0.2324312100000000  0.8067310700000000   0.1869364700000000  0.0075306100000000  0.2288229100000000   0.9689623300000000  0.2675687900000000  0.1932689300000000   0.0344081100000000  0.7332245300000000  0.1333990700000000   0.3174126600000000  0.0093027100000000  0.3798677300000000   0.1495457600000000  0.2044944700000000  0.0054785700000000   0.4655918900000000  0.2667754700000000  0.6333990700000001   0.6869364700000000  0.4924693900000000  0.7711770900000000   0.1825873400000000  0.9906972900000000  0.8798677300000000   0.4689623300000000  0.2675687900000000  0.3067310700000000   0.8174126600000000  0.0093027100000000  0.1201322700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     3     2     1 0.000 0.000 0.000