# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e6322e64-a978-4dfd-9e18-6314aa7f4d52/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 CaB2(H2O3)2 / C2/c (15) / materials id 696618](https://mdr.nims.go.jp/datasets/184a7a86-070d-42db-b494-51264196913d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</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>  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 Ca B H O   1.0     9.9790493700000003    0.0000000000000000   -0.0551797400000000     0.0000000000000000    9.3818058600000001    0.0000000000000000    -0.1048493600000000    0.0000000000000000    4.4136949200000002 Ca B H O   4   8  16  24Direct   0.0000000000000000  0.2133219600000000  0.7500000000000000   0.0000000000000000  0.7866780400000000  0.2500000000000000   0.5000000000000000  0.7133219600000000  0.7500000000000000   0.5000000000000000  0.2866780400000000  0.2500000000000000   0.7082740900000000  0.5696281900000000  0.3119822800000000   0.2917259100000000  0.5696281900000000  0.1880177200000000   0.2917259100000000  0.4303718100000000  0.6880177199999999   0.7082740900000000  0.4303718100000000  0.8119822800000001   0.2082740900000000  0.0696281900000000  0.3119822800000000   0.7917259100000000  0.0696281900000000  0.1880177200000000   0.7917259100000000  0.9303718100000000  0.6880177199999999   0.2082740900000000  0.9303718100000000  0.8119822800000001   0.1163654300000000  0.4810304400000000  0.8738226300000000   0.8836345700000000  0.4810304400000000  0.6261773700000000   0.8836345700000000  0.5189695600000002  0.1261773700000000   0.1163654300000000  0.5189695600000002  0.3738226300000000   0.2068345300000000  0.7148835900000000  0.7254371500000000   0.7931654700000000  0.7148835900000000  0.7745628500000000   0.7931654700000000  0.2851164100000000  0.2745628500000000   0.2068345300000000  0.2851164100000000  0.2254371500000000   0.6163654300000000  0.9810304399999999  0.8738226300000000   0.3836345700000000  0.9810304399999999  0.6261773700000000   0.3836345700000000  0.0189695600000000  0.1261773700000000   0.6163654300000000  0.0189695600000000  0.3738226300000000   0.7068345300000001  0.2148835900000000  0.7254371500000000   0.2931654700000000  0.2148835900000000  0.7745628500000000   0.2931654700000000  0.7851164100000000  0.2745628500000000   0.7068345300000001  0.7851164100000000  0.2254371500000000   0.6657455900000000  0.5512720500000000  0.6244912700000000   0.3342544100000000  0.5512720500000000  0.8755087300000000   0.3342544100000000  0.4487279500000000  0.3755087300000000   0.6657455900000000  0.4487279500000000  0.1244912700000000   0.8594527700000000  0.5787788100000000  0.3064221400000000   0.1405472300000000  0.5787788100000000  0.1935778600000000   0.1405472300000000  0.4212211900000000  0.6935778600000000   0.8594527700000000  0.4212211900000000  0.8064221400000000   0.1449531800000000  0.2037167800000000  0.2014352900000000   0.8550468200000000  0.2037167800000000  0.2985647100000000   0.8550468200000000  0.7962832200000001  0.7985647100000000   0.1449531800000000  0.7962832200000001  0.7014352900000000   0.1657455900000000  0.0512720500000000  0.6244912700000000   0.8342544100000000  0.0512720500000000  0.8755087300000000   0.8342544100000000  0.9487279500000000  0.3755087300000000   0.1657455900000000  0.9487279500000000  0.1244912700000000   0.3594527700000000  0.0787788100000000  0.3064221400000000   0.6405472300000000  0.0787788100000000  0.1935778600000000   0.6405472300000000  0.9212211900000000  0.6935778600000000   0.3594527700000000  0.9212211900000000  0.8064221400000000   0.6449531800000000  0.7037167799999999  0.2014352900000000   0.3550468200000000  0.7037167799999999  0.2985647100000000   0.3550468200000000  0.2962832200000000  0.7985647100000000   0.6449531800000000  0.2962832200000000  0.7014352900000000vasp-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     5 0.000 0.000 0.000