# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/606a8c93-529f-45f1-93c9-2e55c395af47/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 Ho2Sb2O7 / P3_121 (152) / materials id 780448](https://mdr.nims.go.jp/datasets/b7796d7d-ee0a-45bc-b0d4-e0bf15baee31)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </c></rc>    <rc><c>  12</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  42</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 Ho Sb O   1.0     7.4279462399999998    0.0000000000000000    0.0000000000000000    -3.7139731100000000    6.4327901399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.2790841800000017 Ho Sb O  12  12  42Direct   0.1725006300000000  0.1725006300000000  0.0000000000000000   0.1639644500000000  0.1639644500000000  0.5000000000000000   0.4981068100000000  0.3167731200000000  0.6548495599999999   0.0000000000000000  0.8274993700000000  0.6666666700000000   0.6832268800000000  0.1813336900000000  0.9881828900000000   0.0000000000000000  0.8360355500000000  0.1666666700000000   0.8186663100000000  0.5018931900000000  0.3215162300000000   0.1813336900000000  0.6832268800000000  0.0118171100000000   0.5018931900000000  0.8186663100000000  0.6784837699999999   0.3167731200000000  0.4981068100000000  0.3451504400000000   0.8360355500000000  0.0000000000000000  0.8333333300000000   0.8274993700000000  0.0000000000000000  0.3333333300000000   0.6726416800000000  0.6726416800000000  0.5000000000000000   0.6964220500000000  0.6964220500000000  0.0000000000000000   0.4984123300000000  0.3328511300000000  0.1656400500000000   0.6671488700000000  0.1655612200000000  0.4989733800000000   0.8344387799999999  0.5015876699999999  0.8323067200000001   0.3035779500000000  0.0000000000000000  0.3333333300000000   0.0000000000000000  0.3273583200000000  0.1666666700000000   0.3273583200000000  0.0000000000000000  0.8333333300000000   0.0000000000000000  0.3035779500000000  0.6666666700000000   0.1655612200000000  0.6671488700000000  0.5010266200000000   0.5015876699999999  0.8344387799999999  0.1676932800000000   0.3328511300000000  0.4984123300000000  0.8343599500000000   0.1640911200000000  0.1479984400000000  0.3819845800000000   0.1910821200000000  0.1976097200000000  0.8628531100000000   0.4496149400000000  0.3436333000000000  0.2732008300000000   0.6177948500000000  0.5677377600000000  0.8606593200000000   0.3351037200000000  0.0066913000000000  0.7102722400000000   0.5387126200000000  0.3072884900000000  0.0599673900000000   0.6715875800000000  0.6648962800000000  0.3769389000000000   0.5181119500000000  0.3175742400000000  0.5277261100000000   0.4322622400000000  0.0500570900000000  0.1939926500000000   0.6927115100000000  0.2314241300000000  0.3933007300000000   0.6824257600000000  0.2005377200000000  0.8610594400000000   0.8940183600000000  0.5503850600000000  0.9398674900000000   0.9839073100000000  0.8359088800000000  0.0486512500000000   0.7994622800000000  0.4818880500000000  0.1943927700000000   0.0065276000000000  0.8089178800000000  0.5295197800000000   0.0160926900000000  0.8520015599999999  0.2846820800000000   0.7685758700000000  0.4612873800000000  0.7266340600000001   0.9934724000000000  0.8023902800000000  0.8038135600000000   0.6563667000000000  0.1059816400000000  0.6065341600000000   0.9499429100000000  0.3822051500000000  0.5273259800000001   0.8023902800000000  0.9934724000000000  0.1961864400000000   0.9933087000000000  0.3284124200000000  0.0436055700000000   0.1059816400000000  0.6563667000000000  0.3934658400000000   0.0500570900000000  0.4322622400000000  0.8060073500000000   0.3284124200000000  0.9933087000000000  0.9563944300000000   0.8520015599999999  0.0160926900000000  0.7153179199999999   0.2314241300000000  0.6927115100000000  0.6066992700000000   0.0066913000000000  0.3351037200000000  0.2897277600000000   0.2005377200000000  0.6824257600000000  0.1389405600000000   0.3822051500000000  0.9499429100000000  0.4726740200000000   0.4612873800000000  0.7685758700000000  0.2733659400000000   0.4818880500000000  0.7994622800000000  0.8056072300000000   0.3436333000000000  0.4496149400000000  0.7267991700000000   0.1479984400000000  0.1640911200000000  0.6180154200000000   0.3175742400000000  0.5181119500000000  0.4722738900000000   0.1976097200000000  0.1910821200000000  0.1371468900000000   0.3072884900000000  0.5387126200000000  0.9400326100000000   0.5503850600000000  0.8940183600000000  0.0601325100000000   0.5677377600000000  0.6177948500000000  0.1393406800000000   0.8089178800000000  0.0065276000000000  0.4704802200000000   0.6648962800000000  0.6715875800000000  0.6230610999999999   0.8359088800000000  0.9839073100000000  0.9513487500000000vasp-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