# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ad19091b-96fd-413a-ab61-64bfeda2e1f8/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 Cd2(TeO3)3 / P2_1/c (14) / materials id 30941](https://mdr.nims.go.jp/datasets/ba82d625-e2c0-4c63-b341-ade0f1dc71a0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 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 O Cd Te   1.0     9.3020178300000005    0.0000000000000000    0.0674034200000000     0.0000000000000000    7.3244084000000003    0.0000000000000000    -7.0514001799999999    0.0000000000000000   11.0365313100000009 O Cd Te  36   8  12Direct   0.3518933600000000  0.0833243000000000  0.1641220200000000   0.6481066400000000  0.5833243000000000  0.3358779800000000   0.6481066400000000  0.9166757000000000  0.8358779800000000   0.3518933600000000  0.4166757000000000  0.6641220200000000   0.5901344700000000  0.8809922700000000  0.4617719200000000   0.4098655300000000  0.3809922700000000  0.0382280800000000   0.4098655300000000  0.1190077300000000  0.5382280800000000   0.5901344700000000  0.6190077300000000  0.9617719200000000   0.5919110300000000  0.3676957700000000  0.4715732000000000   0.4080889700000000  0.8676957700000000  0.0284268000000000   0.4080889700000000  0.6323042300000000  0.5284268000000000   0.5919110300000000  0.1323042300000000  0.9715732000000000   0.6744029000000000  0.1538638700000000  0.3460671700000000   0.3255971000000000  0.6538638700000000  0.1539328300000000   0.3255971000000000  0.8461361300000000  0.6539328300000000   0.6744029000000000  0.3461361300000000  0.8460671700000000   0.7735426800000000  0.8694483900000000  0.2173983500000000   0.2264573200000000  0.3694483900000000  0.2826016500000000   0.2264573200000000  0.1305516100000000  0.7826016500000000   0.7735426800000000  0.6305516099999999  0.7173983500000001   0.9645884000000000  0.3769911600000000  0.6900786700000000   0.0354116000000000  0.8769911600000000  0.8099213300000000   0.0354116000000000  0.6230088400000000  0.3099213300000000   0.9645884000000000  0.1230088400000000  0.1900786700000000   0.9229430800000000  0.0668862700000000  0.5797543800000000   0.0770569200000000  0.5668862700000000  0.9202456200000000   0.0770569200000000  0.9331137300000000  0.4202456200000000   0.9229430800000000  0.4331137300000000  0.0797543800000000   0.9121184400000000  0.6899398900000000  0.5790372100000001   0.0878815600000000  0.1899398900000000  0.9209627900000000   0.0878815600000000  0.3100601100000000  0.4209627900000000   0.9121184400000000  0.8100601100000000  0.0790372100000000   0.7788968199999999  0.1210183600000000  0.7175667800000001   0.2211031800000000  0.6210183600000000  0.7824332200000000   0.2211031800000000  0.8789816400000000  0.2824332200000000   0.7788968199999999  0.3789816400000000  0.2175667800000000   0.5977372200000000  0.3765430400000000  0.6463892400000000   0.4022627800000000  0.8765430400000001  0.8536107600000000   0.4022627800000000  0.6234569599999999  0.3536107600000000   0.5977372200000000  0.1234569600000000  0.1463892400000000   0.4056058500000000  0.3748159300000000  0.8556739300000000   0.5943941500000001  0.8748159300000000  0.6443260700000000   0.5943941500000001  0.6251840700000000  0.1443260700000000   0.4056058500000000  0.1251840700000000  0.3556739300000000   0.9970005100000000  0.8722588700000000  0.2485724200000000   0.0029994900000000  0.3722588700000000  0.2514275800000000   0.0029994900000000  0.1277411300000000  0.7514275800000000   0.9970005100000000  0.6277411300000000  0.7485724200000000   0.7857581200000000  0.6155863900000000  0.9526876100000000   0.2142418800000000  0.1155863900000000  0.5473123900000000   0.2142418800000000  0.3844136100000000  0.0473123900000000   0.7857581200000000  0.8844136100000000  0.4526876100000000   0.7680836400000000  0.1211776900000000  0.9386638500000000   0.2319163600000000  0.6211776900000000  0.5613361500000000   0.2319163600000000  0.8788223100000000  0.0613361500000000   0.7680836400000000  0.3788223100000000  0.4386638500000000vasp-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     2 0.000 0.000 0.000