# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/757ccd0e-486c-4553-b9c7-eed9a7b0e592/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 KB3(HO3)2 / P4/ncc (130) / materials id 605642](https://mdr.nims.go.jp/datasets/bdd457ad-979a-4915-9593-64cbdd3b5e40)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  48</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  96</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 B H O   1.0    11.3466274600000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.3466274600000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.4137357399999999 K B H O  16  48  32  96Direct   0.0000000000000000  0.5000000000000000  0.4912177100000000   0.5000000000000000  0.0000000000000000  0.0087822900000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2373363700000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5087822900000001   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2626636300000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7626636300000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7373363700000000   0.0000000000000000  0.5000000000000000  0.9912177100000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7298137800000000  0.5542448799999999  0.6109474600000000   0.2298137800000000  0.0542448800000000  0.3890525400000000   0.0542448800000000  0.2298137800000000  0.1109474600000000   0.7652064600000000  0.6579723100000000  0.1508017700000000   0.5542448799999999  0.7298137800000000  0.8890525400000000   0.1290273900000000  0.2454507100000000  0.3556067700000000   0.3709726100000000  0.2545492900000000  0.6443932299999999   0.6579723100000000  0.7652064600000000  0.3491982300000000   0.2701862200000000  0.5542448799999999  0.1109474600000000   0.7454507100000001  0.6290273900000001  0.8556067700000000   0.6579723100000000  0.2347935400000000  0.8491982300000001   0.0542448800000000  0.7701862200000000  0.6109474600000000   0.8709726100000000  0.7545492900000000  0.3556067700000000   0.3420276900000000  0.2347935400000000  0.3491982300000000   0.6290273900000001  0.2545492900000000  0.1443932300000000   0.8709726100000000  0.2454507100000000  0.8556067700000000   0.2454507100000000  0.1290273900000000  0.1443932300000000   0.3420276900000000  0.7652064600000000  0.8491982300000001   0.4457551200000000  0.7298137800000000  0.3890525400000000   0.6290273900000001  0.7454507100000001  0.6443932299999999   0.5542448799999999  0.2701862200000000  0.3890525400000000   0.7652064600000000  0.3420276900000000  0.6508017699999999   0.1290273900000000  0.7545492900000000  0.8556067700000000   0.2652064600000000  0.1579723100000000  0.8491982300000001   0.8420276900000000  0.2652064600000000  0.1508017700000000   0.3709726100000000  0.7454507100000001  0.1443932300000000   0.8420276900000000  0.7347935400000001  0.6508017699999999   0.7454507100000001  0.3709726100000000  0.3556067700000000   0.2701862200000000  0.4457551200000000  0.6109474600000000   0.2652064600000000  0.8420276900000000  0.3491982300000000   0.9457551199999999  0.2298137800000000  0.6109474600000000   0.4457551200000000  0.2701862200000000  0.8890525400000000   0.2347935400000000  0.3420276900000000  0.1508017700000000   0.2545492900000000  0.3709726100000000  0.8556067700000000   0.7701862200000000  0.9457551199999999  0.3890525400000000   0.1579723100000000  0.7347935400000001  0.1508017700000000   0.1579723100000000  0.2652064600000000  0.6508017699999999   0.7545492900000000  0.8709726100000000  0.1443932300000000   0.7298137800000000  0.4457551200000000  0.1109474600000000   0.7545492900000000  0.1290273900000000  0.6443932299999999   0.7347935400000001  0.1579723100000000  0.3491982300000000   0.7347935400000001  0.8420276900000000  0.8491982300000001   0.2298137800000000  0.9457551199999999  0.8890525400000000   0.9457551199999999  0.7701862200000000  0.1109474600000000   0.2454507100000000  0.8709726100000000  0.6443932299999999   0.2347935400000000  0.6579723100000000  0.6508017699999999   0.7701862200000000  0.0542448800000000  0.8890525400000000   0.2545492900000000  0.6290273900000001  0.3556067700000000   0.2789789100000000  0.0468905600000000  0.6480962200000000   0.2210210900000000  0.4531094400000000  0.3519037800000000   0.4502837600000000  0.7350107600000000  0.9914284900000000   0.9502837600000000  0.7649892400000000  0.5085715100000000   0.2350107600000000  0.0497162400000000  0.9914284900000000   0.5468905600000000  0.7789789100000000  0.1480962200000000   0.9531094400000000  0.7210210900000000  0.8519037800000000   0.2350107600000000  0.9502837600000000  0.4914284900000000   0.4531094400000000  0.7789789100000000  0.6480962200000000   0.7350107600000000  0.5497162400000000  0.0085715100000000   0.7649892400000000  0.0497162400000000  0.4914284900000000   0.2649892400000000  0.4502837600000000  0.0085715100000000   0.7789789100000000  0.5468905600000000  0.3519037800000000   0.5497162400000000  0.7350107600000000  0.4914284900000000   0.7649892400000000  0.9502837600000000  0.9914284900000000   0.5468905600000000  0.2210210900000000  0.6480962200000000   0.2210210900000000  0.5468905600000000  0.8519037800000000   0.2649892400000000  0.5497162400000000  0.5085715100000000   0.7210210900000000  0.9531094400000000  0.6480962200000000   0.0468905600000000  0.2789789100000000  0.8519037800000000   0.0468905600000000  0.7210210900000000  0.3519037800000000   0.4502837600000000  0.2649892400000000  0.4914284900000000   0.9502837600000000  0.2350107600000000  0.0085715100000000   0.2789789100000000  0.9531094400000000  0.1480962200000000   0.4531094400000000  0.2210210900000000  0.1480962200000000   0.0497162400000000  0.7649892400000000  0.0085715100000000   0.5497162400000000  0.2649892400000000  0.9914284900000000   0.9531094400000000  0.2789789100000000  0.3519037800000000   0.7350107600000000  0.4502837600000000  0.5085715100000000   0.7210210900000000  0.0468905600000000  0.1480962200000000   0.0497162400000000  0.2350107600000000  0.5085715100000000   0.7789789100000000  0.4531094400000000  0.8519037800000000   0.7040270500000000  0.4448463600000000  0.6550157000000000   0.8012611300000000  0.2624192500000000  0.3433226300000000   0.5325833000000000  0.8161054800000000  0.6525947500000000   0.2040270500000000  0.0551536400000000  0.8449843000000000   0.1161488300000000  0.6637430200000001  0.6396363199999999   0.4448463600000000  0.7040270500000000  0.8449843000000000   0.7552257200000000  0.0328673000000000  0.9768388600000000   0.0325833000000000  0.6838945200000000  0.8474052500000000   0.1637430200000000  0.6161488300000000  0.1396363200000000   0.6637430200000001  0.1161488300000000  0.8603636800000000   0.1230036400000000  0.1296538800000000  0.3763233600000000   0.3161054800000000  0.9674167000000000  0.6525947500000000   0.3769963600000000  0.3703461200000000  0.6236766400000000   0.0328673000000000  0.2447742800000000  0.0231611400000000   0.3838511700000000  0.1637430200000000  0.8603636800000000   0.9448463600000000  0.2040270500000000  0.1550157000000000   0.7959729500000000  0.9448463600000000  0.8449843000000000   0.2447742800000000  0.9671327000000000  0.9768388600000000   0.8161054800000000  0.4674167000000000  0.3474052500000000   0.0325833000000000  0.3161054800000000  0.3474052500000000   0.1637430200000000  0.3838511700000000  0.6396363199999999   0.1161488300000000  0.3362569800000000  0.1396363200000000   0.3161054800000000  0.0325833000000000  0.1525947500000000   0.9448463600000000  0.7959729500000000  0.6550157000000000   0.7040270500000000  0.5551536400000000  0.1550157000000000   0.7375807500000000  0.8012611300000000  0.6566773699999999   0.1838945200000000  0.5325833000000000  0.3474052500000000   0.8838511700000000  0.3362569800000000  0.6396363199999999   0.2959729500000000  0.5551536400000000  0.6550157000000000   0.7375807500000000  0.1987388700000000  0.1566773700000000   0.2375807500000000  0.6987388700000000  0.8433226300000000   0.0328673000000000  0.7552257200000000  0.5231611400000000   0.6838945200000000  0.0325833000000000  0.6525947500000000   0.1987388700000000  0.2624192500000000  0.8433226300000000   0.3703461200000000  0.6230036400000001  0.3763233600000000   0.9674167000000000  0.3161054800000000  0.8474052500000000   0.4674167000000000  0.1838945200000000  0.6525947500000000   0.1296538800000000  0.1230036400000000  0.1236766400000000   0.1296538800000000  0.8769963600000000  0.6236766400000000   0.6838945200000000  0.9674167000000000  0.1525947500000000   0.3012611300000000  0.2375807500000000  0.1566773700000000   0.1838945200000000  0.4674167000000000  0.8474052500000000   0.5551536400000000  0.7040270500000000  0.3449843000000000   0.7624192500000000  0.6987388700000000  0.3433226300000000   0.8362569800000000  0.3838511700000000  0.1396363200000000   0.6161488300000000  0.8362569800000000  0.8603636800000000   0.5551536400000000  0.2959729500000000  0.8449843000000000   0.9671327000000000  0.2447742800000000  0.5231611400000000   0.0551536400000000  0.2040270500000000  0.6550157000000000   0.5325833000000000  0.1838945200000000  0.1525947500000000   0.8362569800000000  0.6161488300000000  0.6396363199999999   0.2447742800000000  0.0328673000000000  0.4768388600000000   0.9674167000000000  0.6838945200000000  0.3474052500000000   0.6230036400000001  0.6296538800000000  0.6236766400000000   0.8838511700000000  0.6637430200000001  0.1396363200000000   0.7447742800000000  0.4671327000000000  0.0231611400000000   0.9671327000000000  0.7552257200000000  0.0231611400000000   0.7447742800000000  0.5328672999999999  0.5231611400000000   0.6987388700000000  0.2375807500000000  0.6566773699999999   0.6987388700000000  0.7624192500000000  0.1566773700000000   0.3362569800000000  0.1161488300000000  0.3603636800000000   0.4671327000000000  0.2552257200000000  0.9768388600000000   0.6230036400000001  0.3703461200000000  0.1236766400000000   0.7624192500000000  0.3012611300000000  0.8433226300000000   0.8703461200000000  0.8769963600000000  0.1236766400000000   0.3012611300000000  0.7624192500000000  0.6566773699999999   0.6637430200000001  0.8838511700000000  0.3603636800000000   0.4448463600000000  0.2959729500000000  0.3449843000000000   0.2959729500000000  0.4448463600000000  0.1550157000000000   0.7552257200000000  0.9671327000000000  0.4768388600000000   0.7959729500000000  0.0551536400000000  0.3449843000000000   0.8161054800000000  0.5325833000000000  0.8474052500000000   0.8769963600000000  0.1296538800000000  0.8763233600000000   0.1987388700000000  0.7375807500000000  0.3433226300000000   0.4674167000000000  0.8161054800000000  0.1525947500000000   0.6161488300000000  0.1637430200000000  0.3603636800000000   0.8703461200000000  0.1230036400000000  0.6236766400000000   0.3769963600000000  0.6296538800000000  0.1236766400000000   0.4671327000000000  0.7447742800000000  0.4768388600000000   0.2552257200000000  0.4671327000000000  0.5231611400000000   0.2375807500000000  0.3012611300000000  0.3433226300000000   0.2624192500000000  0.1987388700000000  0.6566773699999999   0.3362569800000000  0.8838511700000000  0.8603636800000000   0.2624192500000000  0.8012611300000000  0.1566773700000000   0.3703461200000000  0.3769963600000000  0.8763233600000000   0.1230036400000000  0.8703461200000000  0.8763233600000000   0.3838511700000000  0.8362569800000000  0.3603636800000000   0.0551536400000000  0.7959729500000000  0.1550157000000000   0.2040270500000000  0.9448463600000000  0.3449843000000000   0.2552257200000000  0.5328672999999999  0.0231611400000000   0.5328672999999999  0.7447742800000000  0.9768388600000000   0.8769963600000000  0.8703461200000000  0.3763233600000000   0.8012611300000000  0.7375807500000000  0.8433226300000000   0.6296538800000000  0.6230036400000001  0.8763233600000000   0.5328672999999999  0.2552257200000000  0.4768388600000000   0.6296538800000000  0.3769963600000000  0.3763233600000000vasp-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