# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d25ba941-b647-42b8-9b7e-4c26834453b2/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 K3Sb5O14 / Pbam (55) / materials id 12156](https://mdr.nims.go.jp/datasets/ad640777-2d08-4786-9b06-96ef27518dca)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  20</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </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 O K Sb   1.0     7.2035271900000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   24.4503050100000010    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3869936699999998 O K Sb  56  12  20Direct   0.9543442700000000  0.0735737200000000  0.7422546000000000   0.4543442700000000  0.4264262800000000  0.2577454000000000   0.0456557300000000  0.9264262800000000  0.7422546000000000   0.5456557300000000  0.5735737200000000  0.2577454000000000   0.0456557300000000  0.9264262800000000  0.2577454000000000   0.5456557300000000  0.5735737200000000  0.7422546000000000   0.9543442700000000  0.0735737200000000  0.2577454000000000   0.4543442700000000  0.4264262800000000  0.7422546000000000   0.8756919700000000  0.1846924400000000  0.6843798200000000   0.3756919700000000  0.3153075600000000  0.3156201800000000   0.1243080300000000  0.8153075599999999  0.6843798200000000   0.6243080300000000  0.6846924400000001  0.3156201800000000   0.1243080300000000  0.8153075599999999  0.3156201800000000   0.6243080300000000  0.6846924400000001  0.6843798200000000   0.8756919700000000  0.1846924400000000  0.3156201800000000   0.3756919700000000  0.3153075600000000  0.6843798200000000   0.8393378400000000  0.3959523600000000  0.8021564100000000   0.3393378400000000  0.1040476400000000  0.1978435900000000   0.1606621600000000  0.6040476400000000  0.8021564100000000   0.6606621600000000  0.8959523600000000  0.1978435900000000   0.1606621600000000  0.6040476400000000  0.1978435900000000   0.3382187600000000  0.9057720200000000  0.0000000000000000   0.6606621600000000  0.8959523600000000  0.8021564100000000   0.3393378400000000  0.1040476400000000  0.8021564100000000   0.7585688200000000  0.2877151000000000  0.7270253099999999   0.2585688200000000  0.2122849000000000  0.2729746900000000   0.2414311800000000  0.7122849000000000  0.7270253099999999   0.7414311800000000  0.7877151000000000  0.2729746900000000   0.2414311800000000  0.7122849000000000  0.2729746900000000   0.7414311800000000  0.7877151000000000  0.7270253099999999   0.7585688200000000  0.2877151000000000  0.2729746900000000   0.2585688200000000  0.2122849000000000  0.7270253099999999   0.5000000000000000  0.0000000000000000  0.8200896700000000   0.0000000000000000  0.5000000000000000  0.1799103300000000   0.5000000000000000  0.0000000000000000  0.1799103300000000   0.0000000000000000  0.5000000000000000  0.8200896700000000   0.1607426600000000  0.0178182300000000  0.0000000000000000   0.6607426599999999  0.4821817700000000  0.0000000000000000   0.8392573400000000  0.9821817700000000  0.0000000000000000   0.3392573400000000  0.5178182300000000  0.0000000000000000   0.1862472100000000  0.1199943200000000  0.5000000000000000   0.6862472100000000  0.3800056800000000  0.5000000000000000   0.8137527900000000  0.8800056800000000  0.5000000000000000   0.3137527900000000  0.6199943200000000  0.5000000000000000   0.0263905900000000  0.1425388800000000  0.0000000000000000   0.5263905900000000  0.3574611200000000  0.0000000000000000   0.9736094100000000  0.8574611200000000  0.0000000000000000   0.4736094100000000  0.6425388800000000  0.0000000000000000   0.0620439000000000  0.2817641000000000  0.5000000000000000   0.5620438999999999  0.2182359000000000  0.5000000000000000   0.9379561000000000  0.7182359000000000  0.5000000000000000   0.4379561000000000  0.7817641000000000  0.5000000000000000   0.1617812400000000  0.4057720200000000  0.0000000000000000   0.6617812400000000  0.0942279800000000  0.0000000000000000   0.8382187600000000  0.5942279800000000  0.0000000000000000   0.8393378400000000  0.3959523600000000  0.1978435900000000   0.2216304300000000  0.0149957900000000  0.5000000000000000   0.7216304300000000  0.4850042100000000  0.5000000000000000   0.7783695700000000  0.9850042100000000  0.5000000000000000   0.2783695700000000  0.5149957900000000  0.5000000000000000   0.1269652000000000  0.2938158200000000  0.0000000000000000   0.6269652000000000  0.2061841800000000  0.0000000000000000   0.8730348000000000  0.7061841799999999  0.0000000000000000   0.3730348000000000  0.7938158200000001  0.0000000000000000   0.1029804800000000  0.3842662000000000  0.5000000000000000   0.6029804800000000  0.1157338000000000  0.5000000000000000   0.8970195200000000  0.6157338000000000  0.5000000000000000   0.3970195200000000  0.8842662000000000  0.5000000000000000   0.0929037500000000  0.9377895000000001  0.0000000000000000   0.5929037500000001  0.5622104999999999  0.0000000000000000   0.9070962500000000  0.0622105000000000  0.0000000000000000   0.4070962500000000  0.4377895000000000  0.0000000000000000   0.0819822500000000  0.5572249700000000  0.0000000000000000   0.5819822500000000  0.9427750300000000  0.0000000000000000   0.9180177500000000  0.4427750300000000  0.0000000000000000   0.4180177500000000  0.0572249700000000  0.0000000000000000   0.3224599300000000  0.2563901000000000  0.5000000000000000   0.8224599300000000  0.2436099000000000  0.5000000000000000   0.6775400700000000  0.7436099000000000  0.5000000000000000   0.1775400700000000  0.7563901000000000  0.5000000000000000   0.1090916300000000  0.1454323800000000  0.7355047400000000   0.6090916300000000  0.3545676200000000  0.2644952600000000   0.8909083700000000  0.8545676200000000  0.7355047400000000   0.3909083700000000  0.6454323800000000  0.2644952600000000   0.8909083700000000  0.8545676200000000  0.2644952600000000   0.3909083700000000  0.6454323800000000  0.7355047400000000   0.1090916300000000  0.1454323800000000  0.2644952600000000   0.6090916300000000  0.3545676200000000  0.7355047400000000vasp-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     3     1     3 0.000 0.000 0.000