# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/539f40b7-ef52-4819-8e02-8561aef7ad3b/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 CaTi2(HO3)2 / P2_1/c (14) / materials id 709021](https://mdr.nims.go.jp/datasets/d7faa93a-2157-42e8-bda2-032c07285e98)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     2     1 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>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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>  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 Ti H O   1.0     4.9207337200000003    0.0000000000000000   -0.0016828200000000     0.0000000000000000   12.0580594399999992    0.0000000000000000    -2.4765997999999998    0.0000000000000000   15.5971167600000005 Ca Ti H O   8  16  16  48Direct   0.2193590600000000  0.5509782000000000  0.7404940600000001   0.2193590600000000  0.9490218000000000  0.2404940600000000   0.7806409400000001  0.4490218000000000  0.2595059400000000   0.7806409400000001  0.0509782000000000  0.7595059399999999   0.7891136800000000  0.1876580000000000  0.3738116100000000   0.7891136800000000  0.3123420000000000  0.8738116100000000   0.2108863200000000  0.8123420000000000  0.6261883900000000   0.2108863200000000  0.6876580000000000  0.1261883900000000   0.6312856900000000  0.8036584900000000  0.4574544400000000   0.6312856900000000  0.6963415100000000  0.9574544400000000   0.3687143100000000  0.1963415100000000  0.5425455600000000   0.3687143100000000  0.3036584900000000  0.0425455600000000   0.2147475400000000  0.9869461600000000  0.4381048100000000   0.2147475400000000  0.5130538400000000  0.9381048100000000   0.7852524600000000  0.0130538400000000  0.5618951900000000   0.7852524600000000  0.4869461600000000  0.0618951900000000   0.5981780400000001  0.5898360700000000  0.5721479700000001   0.5981780400000001  0.9101639300000000  0.0721479700000000   0.4018219600000000  0.4101639300000000  0.4278520300000000   0.4018219600000000  0.0898360700000000  0.9278520299999999   0.9663574700000001  0.3867799200000000  0.5495794300000000   0.9663574700000001  0.1132200800000000  0.0495794300000000   0.0336425300000000  0.6132200800000001  0.4504205700000000   0.0336425300000000  0.8867799199999999  0.9504205700000000   0.2259820100000000  0.3003316600000000  0.2918228900000000   0.2259820100000000  0.1996683400000000  0.7918228899999999   0.7740179899999999  0.6996683400000000  0.7081771100000001   0.7740179899999999  0.8003316600000000  0.2081771100000000   0.6696845800000000  0.4225794600000000  0.7041023800000000   0.6696845800000000  0.0774205400000000  0.2041023800000000   0.3303154200000000  0.5774205400000000  0.2958976200000000   0.3303154200000000  0.9225794600000000  0.7958976200000000   0.0507411300000000  0.2541905900000000  0.2056079800000000   0.0507411300000000  0.2458094100000000  0.7056079800000000   0.9492588700000000  0.7458094100000000  0.7943920200000000   0.9492588700000000  0.7541905900000000  0.2943920200000000   0.4066952400000000  0.3440132700000000  0.6948800700000000   0.4066952400000000  0.1559867300000000  0.1948800700000000   0.5933047600000000  0.6559867300000000  0.3051199300000000   0.5933047600000000  0.8440132700000000  0.8051199300000000   0.5044119400000000  0.0979679100000000  0.4585094600000000   0.5044119400000000  0.4020320900000000  0.9585094600000000   0.4955880600000000  0.9020320900000000  0.5414905400000001   0.4955880600000000  0.5979679099999999  0.0414905400000000   0.8785237700000000  0.6887030900000000  0.5470237000000000   0.8785237700000000  0.8112969100000000  0.0470237000000000   0.1214762300000000  0.3112969100000000  0.4529763000000000   0.1214762300000000  0.1887030900000000  0.9529763000000000   0.6319975900000000  0.3084656600000000  0.5175251000000001   0.6319975900000000  0.1915343400000000  0.0175251000000000   0.3680024100000000  0.6915343400000000  0.4824749000000000   0.3680024100000000  0.8084656600000000  0.9824749000000000   0.2659360000000000  0.4967249300000000  0.5354445799999998   0.2659360000000000  0.0032750700000000  0.0354445800000000   0.7340640000000000  0.5032750699999999  0.4645554200000000   0.7340640000000000  0.9967249300000000  0.9645554199999999   0.9468212300000000  0.8981872399999999  0.4872705000000000   0.9468212300000000  0.6018127600000001  0.9872705000000001   0.0531787700000000  0.1018127600000000  0.5127294999999998   0.0531787700000000  0.3981872400000000  0.0127295000000000   0.1805028300000000  0.2883425800000000  0.6202783700000001   0.1805028300000000  0.2116574200000000  0.1202783700000000   0.8194971700000000  0.7116574200000000  0.3797216300000000   0.8194971700000000  0.7883425800000000  0.8797216300000000   0.8470250400000000  0.4814582800000000  0.6341860400000000   0.8470250400000000  0.0185417200000000  0.1341860400000000   0.1529749600000000  0.5185417200000000  0.3658139600000000   0.1529749600000000  0.9814582800000000  0.8658139600000000   0.4886224600000000  0.6553685400000000  0.6623106500000000   0.4886224600000000  0.8446314600000000  0.1623106500000000   0.5113775400000000  0.3446314600000000  0.3376893500000000   0.5113775400000000  0.1553685400000000  0.8376893500000000   0.0290198600000000  0.2804511200000000  0.2647994900000000   0.0290198600000000  0.2195488800000000  0.7647994900000000   0.9709801400000000  0.7195488800000001  0.7352005100000000   0.9709801400000000  0.7804511199999999  0.2352005100000000   0.5261105300000000  0.3929802000000000  0.7377604300000000   0.5261105300000000  0.1070198000000000  0.2377604300000000   0.4738894700000000  0.6070198000000000  0.2622395700000000   0.4738894700000000  0.8929802000000000  0.7622395700000000   0.0248996800000000  0.0349658200000000  0.3419122100000000   0.0248996800000000  0.4650341800000000  0.8419122100000000   0.9751003200000000  0.9650341800000000  0.6580877900000000   0.9751003200000000  0.5349658200000000  0.1580877900000000   0.4100124000000000  0.8801203399999999  0.3746590800000000   0.4100124000000000  0.6198796600000001  0.8746590800000000   0.5899875999999999  0.1198796600000000  0.6253409200000000   0.5899875999999999  0.3801203400000000  0.1253409200000000vasp-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     4     2     1 0.000 0.000 0.000