# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f775bc13-c214-4a8f-846e-19dcb31c1e3a/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 YH2(CO3)2 / C222_1 (20) / materials id 758103](https://mdr.nims.go.jp/datasets/4db408ad-07c9-45f7-b4a7-a604dd676818)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  16</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 Y H C O   1.0     7.7103855299999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.9564591900000003   -0.0000005000000000     0.0000000000000000   -0.0000003200000000    9.5208255200000007 Y H C O   8  16  16  48Direct   0.0000000000000000  0.2918018500000000  0.2500000000000000   0.0000000000000000  0.2917371200000000  0.7500000000000000   0.5000000000000000  0.2081981500000000  0.7500000000000000   0.5000000000000000  0.2082628800000000  0.2500000000000000   0.5000000000000000  0.7918018500000000  0.2500000000000000   0.5000000000000000  0.7917371200000000  0.7500000000000000   0.0000000000000000  0.7081981500000001  0.7500000000000000   0.0000000000000000  0.7082628799999999  0.2500000000000000   0.6081857900000001  0.3987964400000000  0.2532708400000000   0.8918142099999999  0.1012035600000000  0.7532708400000000   0.8918127700000000  0.1012761700000000  0.2467258400000000   0.1081872300000000  0.1012761700000000  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0.3215290500000000  0.9999824000000000   0.0000000000000000  0.1374914900000000  0.2499999800000000   0.0000000000000000  0.1374193100000000  0.7499999800000000   0.0498413800000000  0.3215290500000000  0.5000176200000002   0.1731473000000000  0.4245449500000000  0.7586633800000000   0.1731415200000000  0.4246040400000000  0.2413452800000000   0.2449492900000000  0.2474702200000000  0.1196409200000000   0.2449335500000000  0.2474093500000000  0.8803344800000000   0.2550507100000000  0.2525297800000000  0.6196409100000000   0.2550664400000000  0.2525906600000000  0.3803344700000000   0.3268584800000000  0.0753959600000000  0.7413452600000000   0.3268527000000000  0.0754550500000000  0.2586633600000000   0.4501586100000000  0.1784709500000000  0.0000176000000000   0.5000000000000000  0.3625806900000000  0.2500000200000000   0.5000000000000000  0.3625085100000000  0.7500000200000000   0.5498413799999999  0.1784709500000000  0.4999823800000000   0.6731473000000000  0.0754550500000000  0.2413366200000000   0.6731415199999999  0.0753959600000000  0.7586547200000000   0.7449335500000001  0.2525906500000000  0.1196655200000000   0.7449492900000000  0.2525297800000000  0.8803590800000000   0.2550507100000000  0.7474702200000001  0.3803590900000000   0.2550664400000000  0.7474093399999999  0.6196655300000000   0.3268584800000000  0.9246040400000000  0.2586547400000000   0.3268527000000000  0.9245449500000000  0.7413366400000000   0.4501586100000000  0.8215290500000000  0.9999824000000000   0.5000000000000000  0.6374914899999999  0.2499999800000000   0.5000000000000000  0.6374193100000001  0.7499999800000000   0.5498413799999999  0.8215290500000000  0.5000176200000002   0.6731473000000000  0.9245449500000000  0.7586633800000000   0.6731415199999999  0.9246040400000000  0.2413452800000000   0.7449492900000000  0.7474702200000001  0.1196409200000000   0.7449335500000001  0.7474093500000000  0.8803344800000000   0.7550507100000000  0.7525297800000000  0.6196409100000000   0.7550664400000000  0.7525906600000000  0.3803344700000000   0.8268584800000001  0.5753959600000000  0.7413452600000000   0.8268527000000000  0.5754550500000000  0.2586633600000000   0.9501586100000000  0.6784709500000000  0.0000176000000000   0.0000000000000000  0.8625806900000000  0.2500000200000000   0.0000000000000000  0.8625085100000001  0.7500000200000000   0.0498413800000000  0.6784709500000000  0.4999823800000000   0.1731473000000000  0.5754550500000000  0.2413366200000000   0.1731415200000000  0.5753959600000000  0.7586547200000000   0.2449335500000000  0.7525906500000000  0.1196655200000000   0.2449492900000000  0.7525297800000000  0.8803590800000000vasp-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     2 0.000 0.000 0.000