# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/225aad19-4ef8-49c5-a7a5-a99c78c82345/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 UAs2H6O11 / C2/c (15) / materials id 768283](https://mdr.nims.go.jp/datasets/19ba2a61-de22-454c-b067-93fab3d2afeb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </c></rc>    <rc><c>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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>  44</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 U As H O   1.0    13.0731895399999996    0.0000000000000000    0.0799893400000000     0.0000000000000000    8.8775617300000000    0.0000000000000000    -4.9667027800000003    0.0000000000000000    7.3154311300000003 U As H O   4   8  24  44Direct   0.0000000000000000  0.3441537200000000  0.7500000000000000   0.5000000000000000  0.1558462800000000  0.2500000000000000   0.5000000000000000  0.8441537200000000  0.7500000000000000   0.0000000000000000  0.6558462800000000  0.2500000000000000   0.8128512700000000  0.0038288500000000  0.0612624700000000   0.8128512700000000  0.9961711500000000  0.5612624700000000   0.6871487300000000  0.5038288500000000  0.4387375300000000   0.6871487300000000  0.4961711500000000  0.9387375300000000   0.3128512700000000  0.5038288500000000  0.0612624700000000   0.3128512700000000  0.4961711500000000  0.5612624700000000   0.1871487300000000  0.0038288500000000  0.4387375300000000   0.1871487300000000  0.9961711500000000  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0.7606650900000000  0.6027855500000000  0.2723654100000000   0.1020375300000000  0.8997053800000000  0.0911194900000000   0.3979624700000000  0.6002946200000000  0.9088805100000000   0.7393349100000000  0.8972144500000000  0.7276345900000001   0.2606650900000000  0.8972144500000000  0.7723654100000000   0.0123763900000000  0.3255901200000000  0.1691800000000000   0.6020375300000000  0.6002946200000000  0.5911194900000001   0.4876236100000000  0.8255901200000000  0.3308200000000000   0.6201060500000000  0.3658028400000000  0.2799772400000000   0.2012571500000000  0.4336227700000000  0.8560834400000000   0.5455426100000000  0.1575799000000000  0.4840196400000000   0.3798939500000000  0.3658028400000000  0.2200227600000000   0.7626504700000000  0.1405528700000000  0.1396291800000000   0.4215343900000000  0.4114117000000000  0.5402709500000000   0.0000000000000000  0.6118456000000000  0.7500000000000000   0.5784656100000001  0.4114117000000000  0.9597290500000000   0.0455426100000000  0.3424201000000000  0.9840196400000000   0.2373495300000000  0.1405528700000000  0.3603708200000000   0.7012571500000000  0.0663772300000000  0.3560834400000000   0.7987428500000000  0.4336227700000000  0.6439165600000001   0.2626504700000000  0.3594471300000000  0.6396291800000000   0.4544573900000000  0.1575799000000000  0.0159803600000000   0.9215343900000000  0.0885883000000000  0.0402709500000000   0.5000000000000000  0.8881544000000000  0.2500000000000000   0.0784656100000000  0.0885883000000000  0.4597290500000000   0.7373495299999999  0.3594471300000000  0.8603708200000000   0.1201060500000000  0.1341971600000000  0.7799772400000000   0.9544573900000000  0.3424201000000000  0.5159803600000000   0.2987428500000000  0.0663772300000000  0.1439165600000000   0.8798939500000000  0.1341971600000000  0.7200227600000000   0.1201060500000000  0.8658028400000000  0.2799772400000000   0.7012571500000000  0.9336227700000000  0.8560834400000000   0.0455426100000000  0.6575799000000000  0.4840196400000000   0.8798939500000000  0.8658028400000000  0.2200227600000000   0.2626504700000000  0.6405528700000001  0.1396291800000000   0.9215343900000000  0.9114117000000000  0.5402709500000000   0.5000000000000000  0.1118456000000000  0.7500000000000000   0.0784656100000000  0.9114117000000000  0.9597290500000000   0.5455426100000000  0.8424201000000000  0.9840196400000000   0.7373495299999999  0.6405528700000001  0.3603708200000000   0.2012571500000000  0.5663772300000001  0.3560834400000000   0.2987428500000000  0.9336227700000000  0.6439165600000001   0.7626504700000000  0.8594471299999999  0.6396291800000000   0.9544573900000000  0.6575799000000000  0.0159803600000000   0.4215343900000000  0.5885883000000001  0.0402709500000000   0.0000000000000000  0.3881544000000000  0.2500000000000000   0.5784656100000001  0.5885883000000001  0.4597290500000000   0.2373495300000000  0.8594471299999999  0.8603708200000000   0.6201060500000000  0.6341971600000000  0.7799772400000000   0.4544573900000000  0.8424201000000000  0.5159803600000000   0.7987428500000000  0.5663772300000001  0.1439165600000000   0.3798939500000000  0.6341971600000000  0.7200227600000000vasp-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     3 0.000 0.000 0.000