# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/13425272-9892-4ba3-93ef-2888a711caec/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 SrAl3P2(HO2)7 / R3m (160) / materials id 42458](https://mdr.nims.go.jp/datasets/4a89789d-2957-4b86-8c23-ca0bcba7cd1d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   9</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  21</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  42</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   3</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 Al H O P Sr   1.0     7.1291501200000003    0.0000000000000000    0.0000000000000000    -3.5645750700000001    6.1740251199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.6185022100000008 Al H O P Sr   9  21  42   6   3Direct   0.4985816600000000  0.9971633100000000  0.4996119200000000   0.4985816600000000  0.5014183400000001  0.4996119200000000   0.0028366900000000  0.5014183400000001  0.4996119200000000   0.1652483300000000  0.3304966500000000  0.8329452500000000   0.1652483300000000  0.8347516699999999  0.8329452500000000   0.6695033500000001  0.8347516699999999  0.8329452500000000   0.8319149900000000  0.6638299800000000  0.1662785900000000   0.8319149900000000  0.1680850100000000  0.1662785900000000   0.3361700200000000  0.1680850100000000  0.1662785900000000   0.4689685300000000  0.9379370500000000  0.2243543700000000   0.4689685300000000  0.5310314699999998  0.2243543700000000   0.6199350000000000  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0.8120111300000000   0.5233658299999999  0.0467316700000000  0.7707591200000000   0.5233658299999999  0.4766341700000000  0.7707591200000000   0.4517124700000000  0.9034249300000000  0.3843568200000000   0.4517124700000000  0.5482875300000001  0.3843568200000000   0.0965750700000000  0.5482875300000001  0.3843568200000000   0.3333333300000000  0.6666666700000000  0.2516860100000000   0.5426578399999999  0.4573421600000000  0.1978591200000000   0.5426578399999999  0.0853156900000000  0.1978591200000000   0.7562140900000001  0.8781070399999999  0.1365512900000000   0.9146843099999999  0.4573421600000000  0.1978591200000000   0.1218929600000000  0.2437859100000000  0.1365512900000000   0.1218929600000000  0.8781070399999999  0.1365512900000000   0.3333333300000000  0.6666666700000000  0.0798925300000000   0.5705508500000001  0.7852754300000000  0.9498522500000000   0.2147245700000000  0.4294491500000000  0.9498522500000000   0.2147245700000000  0.7852754300000000  0.9498522500000000   0.1183791400000000  0.2367582700000000  0.7176901600000001   0.1183791400000000  0.8816208600000000  0.7176901600000001   0.7632417300000001  0.8816208600000000  0.7176901600000001   0.0000000000000000  0.0000000000000000  0.5850193400000000   0.2093245100000000  0.7906754900000000  0.5311924500000000   0.2093245100000000  0.4186490300000000  0.5311924500000000   0.4228807600000000  0.2114403700000000  0.4698846200000000   0.5813509700000000  0.7906754900000000  0.5311924500000000   0.7885596300000000  0.5771192400000000  0.4698846200000000   0.7885596300000000  0.2114403700000000  0.4698846200000000   0.0000000000000000  0.0000000000000000  0.4132258600000000   0.2372175100000000  0.1186087600000000  0.2831855800000000   0.8813912400000000  0.7627824900000000  0.2831855800000000   0.8813912400000000  0.1186087600000000  0.2831855800000000   0.7850458100000000  0.5700916000000000  0.0510234900000000   0.7850458100000000  0.2149541900000000  0.0510234900000000   0.4299084000000000  0.2149541900000000  0.0510234900000000   0.6666666700000000  0.3333333300000000  0.9183526800000000   0.8759911800000000  0.1240088200000000  0.8645257800000000   0.8759911800000000  0.7519823600000000  0.8645257800000000   0.0895474300000000  0.5447737100000001  0.8032179500000001   0.2480176400000000  0.1240088200000000  0.8645257800000000   0.4552262900000000  0.9104525700000000  0.8032179500000001   0.4552262900000000  0.5447737100000001  0.8032179500000001   0.6666666700000000  0.3333333300000000  0.7465592000000000   0.9038841800000000  0.4519421000000000  0.6165189200000001   0.5480579000000000  0.0961158200000000  0.6165189200000001   0.5480579000000000  0.4519421000000000  0.6165189200000001   0.3333333300000000  0.6666666700000000  0.3515653100000000   0.3333333300000000  0.6666666700000000  0.9780446400000000   0.0000000000000000  0.0000000000000000  0.6848986400000000   0.0000000000000000  0.0000000000000000  0.3113779800000000   0.6666666700000000  0.3333333300000000  0.0182319700000000   0.6666666700000000  0.3333333300000000  0.6447113099999999   0.3333333300000000  0.6666666700000000  0.6664324300000000   0.0000000000000000  0.0000000000000000  0.9997657599999999   0.6666666700000000  0.3333333300000000  0.3330990900000000vasp-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     3     1 0.000 0.000 0.000