# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c0d68a28-31ce-4ea4-94d4-f4c70579dddc/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 CaB3H3O7 / P2_1/c (14) / materials id 722262](https://mdr.nims.go.jp/datasets/1685d009-3e25-474a-9c82-ed6a5b9ac79e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     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>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  56</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     7.2150241599999996    0.0000000000000000   -0.0266986900000000     0.0000000000000000    8.1112137400000002    0.0000000000000000    -1.1954361099999999    0.0000000000000000    8.1485964299999996 Ca B H O   4  12  12  28Direct   0.9262315800000001  0.7070953900000000  0.6131170200000000   0.0737684200000000  0.2070953900000000  0.8868829800000000   0.0737684200000000  0.2929046100000000  0.3868829800000000   0.9262315800000001  0.7929046100000000  0.1131170200000000   0.6900064400000000  0.5391864399999999  0.8339328900000000   0.3099935600000000  0.0391864400000000  0.6660671100000000   0.3099935600000000  0.4608135600000000  0.1660671100000000   0.6900064400000000  0.9608135600000000  0.3339328900000000   0.2207206300000000  0.6480680800000000  0.3908099500000000   0.7792793700000000  0.1480680800000000  0.1091900500000000   0.7792793700000000  0.3519319200000000  0.6091900500000000   0.2207206300000000  0.8519319200000000  0.8908099500000000   0.5184076200000001  0.6898038200000001  0.2877495000000000   0.4815923800000000  0.1898038200000000  0.2122505000000000   0.4815923800000000  0.3101961800000000  0.7122505000000000   0.5184076200000001  0.8101961799999999  0.7877495000000000   0.6440600900000000  0.5447158500000000  0.0746130800000000   0.3559399100000000  0.0447158500000000  0.4253869200000000   0.3559399100000000  0.4552841500000000  0.9253869200000000   0.6440600900000000  0.9552841500000000  0.5746130800000000   0.3136410100000000  0.5459860999999999  0.6243460300000000   0.6863589900000000  0.0459861000000000  0.8756539700000000   0.6863589900000000  0.4540139000000000  0.3756539700000000   0.3136410100000000  0.9540139000000000  0.1243460300000000   0.1398057900000000  0.6103023300000000  0.9244969600000000   0.8601942100000000  0.1103023300000000  0.5755030400000001   0.8601942100000000  0.3896976700000000  0.0755030400000000   0.1398057900000000  0.8896976700000000  0.4244969600000000   0.0780321000000000  0.7202825900000001  0.8851215900000000   0.9219679000000001  0.2202825900000000  0.6148784100000000   0.9219679000000001  0.2797174100000000  0.1148784100000000   0.0780321000000000  0.7797174099999999  0.3851215900000000   0.1686913000000000  0.5457082900000000  0.2445875100000000   0.8313087000000000  0.0457082900000000  0.2554124900000000   0.8313087000000000  0.4542917100000000  0.7554124900000000   0.1686913000000000  0.9542917100000000  0.7445875100000000   0.6650633699999999  0.7091959900000000  0.7635086799999999   0.3349366300000000  0.2091959900000000  0.7364913200000001   0.3349366300000000  0.2908040100000000  0.2364913200000000   0.6650633699999999  0.7908040100000000  0.2635086800000000   0.7552349400000000  0.5509446300000000  0.0117775000000000   0.2447650600000000  0.0509446300000000  0.4882225000000000   0.2447650600000000  0.4490553700000000  0.9882225000000000   0.7552349400000000  0.9490553700000000  0.5117775000000000   0.2013690200000000  0.5441227199999998  0.5402115199999999   0.7986309800000000  0.0441227200000000  0.9597884800000001   0.7986309800000000  0.4558772800000000  0.4597884800000000   0.2013690200000000  0.9558772800000001  0.0402115200000000   0.4048388500000000  0.7228474200000000  0.4011922200000000   0.5951611500000000  0.2228474200000000  0.0988077800000000   0.5951611500000000  0.2771525800000000  0.5988077800000000   0.4048388500000000  0.7771525800000000  0.9011922200000000   0.4944609200000000  0.5466661700000000  0.1955728500000000   0.5055390799999999  0.0466661700000000  0.3044271500000000   0.5055390799999999  0.4533338300000000  0.8044271500000000   0.4944609200000000  0.9533338300000000  0.6955728500000000vasp-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     2 0.000 0.000 0.000