# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a81ddfe6-133b-4118-b5c7-85d89dc5bb6f/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 BaH4(CO3)2 / P2_1/c (14) / materials id 555646](https://mdr.nims.go.jp/datasets/66f97d7f-02dd-423f-bc50-e7067c7b39c0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  48</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 Ba H C O   1.0     7.4150734299999996    0.0000000000000000   -0.0146373500000000     0.0000000000000000   11.0315238799999999    0.0000000000000000    -1.8344529500000000    0.0000000000000000    6.7224725599999999 Ba H C O   4  16   8  24Direct   0.7971198200000000  0.9895752000000000  0.2060720400000000   0.2028801800000000  0.4895752000000000  0.2939279600000000   0.7971198200000000  0.5104248000000000  0.7060720400000000   0.2028801800000000  0.0104248000000000  0.7939279600000000   0.3601217500000000  0.5217986400000000  0.7807475400000000   0.6398782500000000  0.4782013600000000  0.2192524600000000   0.5994071300000000  0.6152388799999999  0.2556991100000000   0.3601217500000000  0.9782013600000000  0.2807475400000000   0.4005928700000000  0.1152388800000000  0.2443008900000000   0.4005928700000000  0.3847611200000000  0.7443008900000000   0.5369034400000000  0.7553067000000000  0.0282575700000000   0.4630965600000000  0.2553067000000000  0.4717424300000000   0.5994071300000000  0.8847611200000000  0.7556991100000000   0.6398782500000000  0.0217986400000000  0.7192524600000000   0.7547683900000000  0.7850701200000000  0.5922874000000000   0.5369034400000000  0.7446933000000000  0.5282575700000001   0.7547683900000000  0.7149298800000000  0.0922874000000000   0.2452316100000000  0.2149298800000000  0.4077126000000000   0.4630965600000000  0.2446933000000000  0.9717424300000000   0.2452316100000000  0.2850701200000000  0.9077126000000000   0.9580746800000000  0.2467494900000000  0.5088540100000001   0.2138554600000000  0.6997487200000000  0.9249463300000000   0.9580746800000000  0.2532505100000000  0.0088540100000000   0.0419253200000000  0.7467494900000000  0.9911459900000000   0.2138554600000000  0.8002512800000000  0.4249463300000000   0.7861445400000000  0.1997487200000000  0.5750536700000000   0.0419253200000000  0.7532505100000000  0.4911459900000000   0.7861445400000000  0.3002512800000000  0.0750536700000000   0.3504561100000000  0.2518701700000000  0.8555056500000000   0.3504561100000000  0.2481298300000000  0.3555056500000000   0.0172644100000000  0.6408213800000000  0.4991307100000000   0.9827355900000000  0.1408213800000000  0.0008692900000000   0.9827355900000000  0.3591786200000000  0.5008692900000000   0.5835033800000000  0.9688012400000000  0.8056699000000000   0.2353981200000000  0.5860301400000000  0.9268970100000000   0.9394628400000000  0.8355914700000000  0.5360345900000000   0.3186565000000000  0.7223035200000000  0.3765388800000000   0.0172644100000000  0.8591786200000000  0.9991307100000000   0.6813435000000000  0.2776964800000000  0.6234611200000000   0.0605371600000000  0.1644085300000000  0.4639654100000000   0.6813435000000000  0.2223035200000000  0.1234611200000000   0.4164966200000000  0.0311987600000000  0.1943301000000000   0.5835033800000000  0.5311987600000000  0.3056699000000000   0.6495438900000000  0.7481298300000000  0.1444943500000000   0.4164966200000000  0.4688012400000000  0.6943301000000000   0.7646018800000001  0.0860301400000000  0.5731029900000000   0.0605371600000000  0.3355914700000000  0.9639654100000000   0.2353981200000000  0.9139698600000000  0.4268970100000000   0.3186565000000000  0.7776964800000000  0.8765388800000000   0.7646018800000001  0.4139698600000000  0.0731029900000000   0.9394628400000000  0.6644085300000000  0.0360345900000000   0.6495438900000000  0.7518701700000000  0.6444943500000000vasp-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     2     3 0.000 0.000 0.000