# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2f213d8b-60e6-4363-9e07-a30d4e15f4b6/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 K2In12Se19 / R-3 (148) / materials id 675614](https://mdr.nims.go.jp/datasets/731a423e-8cb5-4096-9d70-5c5800a4f0d9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  36</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  57</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 = 310.974300     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 In Se   1.0    13.8372224100000007   -0.0000000400000000    0.0000000000000000    -6.9186111800000001   11.9833861499999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.3383667300000006 K In Se   6  36  57Direct   0.3333333300000000  0.6666666700000000  0.8280799100000000   0.3333333300000000  0.6666666700000000  0.5052534200000001   0.0000000000000000  0.0000000000000000  0.1614132400000000   0.0000000000000000  0.0000000000000000  0.8385867600000000   0.6666666700000000  0.3333333300000000  0.4947465800000000   0.6666666700000000  0.3333333300000000  0.1719200900000000   0.1036488000000000  0.7883133600000000  0.0127551700000000   0.0990910600000000  0.5237389500000000  0.0911468000000000   0.2116866400000000  0.3153354300000000  0.0127551700000000   0.9820021000000000  0.4369821400000000  0.3205781600000000   0.1904056100000000  0.7579812200000000  0.2421865400000000   0.2420187800000000  0.4324243900000000  0.2421865400000000   0.4246478900000000  0.9009089400000000  0.0911468000000000   0.4762610500000000  0.5753521100000001  0.0911468000000000   0.6846645700000000  0.8963512000000000  0.0127551700000000   0.4549800300000000  0.0179979000000000  0.3205781600000000   0.5675756100000000  0.8095943900000000  0.2421865400000000   0.5630178600000000  0.5450199700000000  0.3205781600000000   0.7703154700000000  0.1216467000000000  0.3460885100000000   0.7657577300000000  0.8570722800000000  0.4244801300000000   0.8783533000000000  0.6486687600000001  0.3460885100000000   0.6486687600000001  0.7703154700000000  0.6539114900000000   0.8570722800000000  0.0913145500000000  0.5755198699999999   0.9086854500000000  0.7657577300000000  0.5755198699999999   0.0913145500000000  0.2342422700000000  0.4244801300000000   0.1429277200000000  0.9086854500000000  0.4244801300000000   0.3513312400000000  0.2296845300000000  0.3460885100000000   0.1216467000000000  0.3513312400000000  0.6539114900000000   0.2342422700000000  0.1429277200000000  0.5755198699999999   0.2296845300000000  0.8783533000000000  0.6539114900000000   0.4369821400000000  0.4549800300000000  0.6794218400000001   0.4324243900000000  0.1904056100000000  0.7578134599999999   0.5450199700000000  0.9820021000000000  0.6794218400000001   0.3153354300000000  0.1036488000000000  0.9872448300000000   0.5237389500000000  0.4246478900000000  0.9088532000000000   0.5753521100000001  0.0990910600000000  0.9088532000000000   0.7579812200000000  0.5675756100000000  0.7578134599999999   0.8095943900000000  0.2420187800000000  0.7578134599999999   0.0179979000000000  0.5630178600000000  0.6794218400000001   0.7883133600000000  0.6846645700000000  0.9872448300000000   0.9009089400000000  0.4762610500000000  0.9088532000000000   0.8963512000000000  0.2116866400000000  0.9872448300000000   0.9335995000000000  0.7470382200000000  0.0943134700000000   0.1325924200000000  0.6256302400000000  0.9626841000000000   0.8532279700000001  0.2669328400000000  0.2390198600000000   0.0111195400000000  0.5771251300000000  0.2048772800000000   0.1006610700000000  0.3444528700000000  0.1284560500000000   0.3743697600000000  0.5069621700000000  0.9626841000000000   0.2529617800000000  0.1865613000000000  0.0943134700000000   0.2437918000000000  0.8993389300000000  0.1284560500000000   0.4930378300000000  0.8674075800000001  0.9626841000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.1736288400000000  0.4659257500000000  0.3706492300000000   0.4228748700000000  0.4339944100000000  0.2048772800000000   0.4137048900000000  0.1467720300000000  0.2390198600000000   0.2922969100000000  0.8263711600000000  0.3706492300000000   0.5660055900000001  0.9888804600000000  0.2048772800000000   0.6555471300000000  0.7562082000000000  0.1284560500000000   0.8134387000000000  0.0664005000000000  0.0943134700000000   0.5340742500000000  0.7077030900000000  0.3706492300000000   0.7330671600000001  0.5862951100000000  0.2390198600000000   0.6002661700000000  0.0803715600000000  0.4276468000000000   0.7992590900000001  0.9589635800000000  0.2960174300000000   0.5198946300000000  0.6002661700000000  0.5723532000000000   0.6777862000000000  0.9104584600000000  0.5382106099999999   0.7673277400000000  0.6777862000000000  0.4617893900000000   0.0410364200000000  0.8402955100000000  0.2960174300000000   0.9196284400000000  0.5198946300000000  0.4276468000000000   0.9104584600000000  0.2326722600000000  0.4617893900000000   0.1597044900000000  0.2007409100000000  0.2960174300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8402955100000000  0.7992590900000001  0.7039825700000000   0.0895415400000000  0.7673277400000000  0.5382106099999999   0.0803715600000000  0.4801053700000000  0.5723532000000000   0.9589635800000000  0.1597044900000000  0.7039825700000000   0.2326722600000000  0.3222138000000000  0.5382106099999999   0.3222138000000000  0.0895415400000000  0.4617893900000000   0.4801053700000000  0.3997338300000000  0.4276468000000000   0.2007409100000000  0.0410364200000000  0.7039825700000000   0.3997338300000000  0.9196284400000000  0.5723532000000000   0.2669328400000000  0.4137048900000000  0.7609801400000000   0.4659257500000000  0.2922969100000000  0.6293507700000001   0.1865613000000000  0.9335995000000000  0.9056865300000000   0.3444528700000000  0.2437918000000000  0.8715439500000000   0.4339944100000000  0.0111195400000000  0.7951227199999999   0.7077030900000000  0.1736288400000000  0.6293507700000001   0.5862951100000000  0.8532279700000001  0.7609801400000000   0.5771251300000000  0.5660055900000001  0.7951227199999999   0.8263711600000000  0.5340742500000000  0.6293507700000001   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.5069621700000000  0.1325924200000000  0.0373159000000000   0.7562082000000000  0.1006610700000000  0.8715439500000000   0.7470382200000000  0.8134387000000000  0.9056865300000000   0.6256302400000000  0.4930378300000000  0.0373159000000000   0.8993389300000000  0.6555471300000000  0.8715439500000000   0.9888804600000000  0.4228748700000000  0.7951227199999999   0.1467720300000000  0.7330671600000001  0.7609801400000000   0.8674075800000001  0.3743697600000000  0.0373159000000000   0.0664005000000000  0.2529617800000000  0.9056865300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     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