# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9a641750-048f-4643-8e1b-b000d36e5ca4/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 K6Se2O9 / P4_12_12 (92) / materials id 559613](https://mdr.nims.go.jp/datasets/19ade845-fdf6-4e5a-ac7d-11b0eb66cd64)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  36</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 K Se O   1.0     8.1857262199999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1857262199999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.5308250100000009 K Se O  24   8  36Direct   0.4578691900000000  0.5004428100000000  0.6470078699999999   0.7937269600000000  0.7762133500000000  0.2548916400000000   0.2937269600000000  0.7237866500000000  0.4951083600000000   0.0039355500000000  0.4753713100000000  0.3724318400000000   0.5039355500000000  0.0246286900000000  0.3775681600000000   0.2237866500000000  0.2062730400000000  0.2451083600000000   0.2762133500000000  0.7062730400000000  0.0048916400000000   0.9753713100000000  0.4960644500000000  0.1224318400000000   0.0421308100000000  0.0004428100000000  0.6029921300000001   0.9578691900000000  0.9995571900000000  0.1029921300000000   0.0004428100000000  0.0421308100000000  0.3970078700000000   0.5004428100000000  0.4578691900000000  0.3529921300000000   0.4753713100000000  0.0039355500000000  0.6275681600000000   0.7762133500000000  0.7937269600000000  0.7451083600000000   0.0246286900000000  0.5039355500000000  0.6224318400000000   0.4995571900000000  0.5421308100000000  0.8529921300000000   0.4960644500000000  0.9753713100000000  0.8775681600000000   0.9960644500000000  0.5246286900000000  0.8724318400000000   0.5421308100000000  0.4995571900000000  0.1470078700000000   0.7237866500000000  0.2937269600000000  0.5048916400000000   0.9995571900000000  0.9578691900000000  0.8970078700000000   0.7062730400000000  0.2762133500000000  0.9951083600000000   0.2062730400000000  0.2237866500000000  0.7548916400000000   0.5246286900000000  0.9960644500000000  0.1275681600000000   0.2450735000000000  0.7549265000000001  0.7500000000000000   0.7341957600000000  0.2658042400000000  0.7500000000000000   0.7658042400000000  0.7658042400000000  0.5000000000000000   0.7549265000000001  0.2450735000000000  0.2500000000000000   0.7450734999999999  0.7450734999999999  0.0000000000000000   0.2341957600000000  0.2341957600000000  0.0000000000000000   0.2549265000000000  0.2549265000000000  0.5000000000000000   0.2658042400000000  0.7341957600000000  0.2500000000000000   0.9640989800000000  0.7360107900000000  0.4825789500000000   0.4059300100000000  0.4059300100000000  0.5000000000000000   0.7589352400000000  0.2469835700000000  0.1462476300000000   0.0940699900000000  0.9059300100000000  0.7500000000000000   0.5466040900000000  0.1995940500000000  0.2480765500000000   0.0359010200000000  0.2639892100000000  0.9825789500000000   0.5359010200000001  0.2360107900000000  0.7674210500000000   0.2137832600000000  0.8436481500000000  0.1735914000000000   0.2410647600000000  0.7530164300000000  0.6462476300000000   0.7469835700000000  0.7410647600000000  0.8962476300000000   0.2360107900000000  0.5359010200000001  0.2325789500000000   0.8436481500000000  0.2137832600000000  0.8264085999999999   0.2469835700000000  0.7589352400000000  0.8537523700000000   0.3436481500000000  0.2862167400000000  0.9235914000000001   0.2589352400000000  0.2530164300000000  0.6037523700000000   0.7639892100000000  0.4640989800000000  0.7325789500000000   0.7137832600000000  0.6563518500000001  0.5764085999999999   0.2639892100000000  0.0359010200000000  0.0174210500000000   0.7862167400000000  0.1563518500000000  0.6735914000000001   0.4533959100000000  0.8004059500000000  0.7480765500000000   0.3004059500000000  0.0466040900000000  0.4980765500000000   0.0466040900000000  0.3004059500000000  0.5019234500000000   0.5940699899999999  0.5940699899999999  0.0000000000000000   0.2530164300000000  0.2589352400000000  0.3962476300000000   0.6995940500000000  0.9533959100000000  0.9980765500000000   0.4640989800000000  0.7639892100000000  0.2674210500000000   0.7360107900000000  0.9640989800000000  0.5174210500000000   0.2862167400000000  0.3436481500000000  0.0764086000000000   0.7410647600000000  0.7469835700000000  0.1037523700000000   0.8004059500000000  0.4533959100000000  0.2519234500000000   0.1563518500000000  0.7862167400000000  0.3264086000000000   0.7530164300000000  0.2410647600000000  0.3537523700000000   0.1995940500000000  0.5466040900000000  0.7519234500000000   0.6563518500000001  0.7137832600000000  0.4235914000000000   0.9059300100000000  0.0940699900000000  0.2500000000000000   0.9533959100000000  0.6995940500000000  0.0019234500000000vasp-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     2     2     1 0.000 0.000 0.000