# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/171b0c0b-c200-490a-aa8f-aadc0bf94355/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 Ca7Si6H4CO23 / Cm (8) / materials id 733443](https://mdr.nims.go.jp/datasets/31d5928e-ccf5-4225-9b06-d2584ab94f59)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  14</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   2</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  46</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 Si H C O   1.0    10.9942527299999995    0.0000000000000000    0.0090699100000000     0.0000000000000000   15.0771950199999996    0.0000000000000000    -2.8574349300000002    0.0000000000000000    5.9545145899999996 Ca Si H C O  14  12   8   2  46Direct   0.5023028100000000  0.5000000000000000  0.5422304800000000   0.3093397800000000  0.3659336300000000  0.0009656000000000   0.3093397800000000  0.6340663700000000  0.0009656000000000   0.0110201900000000  0.7500172700000001  0.5135223600000001   0.0110201900000000  0.2499827300000000  0.5135223600000001   0.7299858200000000  0.3536506300000000  0.0212086400000000   0.7299858200000000  0.6463493700000000  0.0212086400000000   0.0023028100000000  0.0000000000000000  0.5422304800000000   0.8093397800000000  0.8659336300000000  0.0009656000000000   0.8093397800000000  0.1340663700000000  0.0009656000000000   0.5110201900000000  0.2500172700000000  0.5135223600000001   0.5110201900000000  0.7499827299999999  0.5135223600000001   0.2299858200000000  0.8536506300000000  0.0212086400000000   0.2299858200000000  0.1463493700000000  0.0212086400000000   0.7824454500000000  0.3952207100000000  0.5737028200000001   0.7824454500000000  0.6047792900000000  0.5737028200000001   0.0143419700000000  0.3244192100000000  0.0166522900000000   0.0143419700000000  0.6755807899999999  0.0166522900000000   0.2367574600000000  0.3947640400000000  0.4484159700000000   0.2367574600000000  0.6052359600000000  0.4484159700000000   0.2824454500000000  0.8952207100000000  0.5737028200000001   0.2824454500000000  0.1047792900000000  0.5737028200000001   0.5143419700000000  0.8244192100000001  0.0166522900000000   0.5143419700000000  0.1755807900000000  0.0166522900000000   0.7367574600000000  0.8947640400000000  0.4484159700000000   0.7367574600000000  0.1052359600000000  0.4484159700000000   0.1580867700000000  0.5000000000000000  0.7106036900000000   0.0693133700000000  0.5000000000000000  0.8520945400000000   0.8334009400000000  0.5000000000000000  0.2925049300000000   0.9280136500000000  0.5000000000000000  0.1579414800000000   0.6580867699999999  0.0000000000000000  0.7106036900000000   0.5693133699999999  0.0000000000000000  0.8520945400000000   0.3334009400000000  0.0000000000000000  0.2925049300000000   0.4280136500000000  0.0000000000000000  0.1579414800000000   0.4999649200000000  0.5000000000000000  0.9984623000000000   0.9999649200000000  0.0000000000000000  0.9984623000000000   0.6502383000000000  0.3784659300000000  0.6179330599999999   0.6502383000000000  0.6215340700000000  0.6179330599999999   0.7783989700000000  0.5000000000000000  0.4851911600000000   0.9103593200000000  0.3927936900000000  0.8253959300000000   0.9103593200000000  0.6072063100000000  0.8253959300000000   0.8116570400000001  0.3348637700000000  0.4000563400000000   0.8116570400000001  0.6651362300000000  0.4000563400000000   0.9281437299999999  0.2636121400000000  0.1110037500000000   0.9281437299999999  0.7363878600000000  0.1110037500000000   0.1090204300000000  0.2740669800000000  0.9223003300000000   0.1090204300000000  0.7259330200000000  0.9223003300000000   0.0999299700000000  0.3984458200000000  0.2090184200000000   0.0999299700000000  0.6015541799999999  0.2090184200000000   0.2112654500000000  0.3344320800000000  0.6256488300000000   0.2112654500000000  0.6655679200000000  0.6256488300000000   0.3637185100000000  0.3737434500000000  0.3933278200000000   0.3637185100000000  0.6262565500000000  0.3933278200000000   0.2573698800000000  0.5000000000000000  0.5451797100000000   0.0227544400000000  0.9255949800000000  0.9242928000000000   0.0227544400000000  0.0744050200000000  0.9242928000000000   0.4441681200000000  0.5000000000000000  0.1363215300000000   0.1617295600000000  0.5000000000000000  0.8636911000000000   0.8338953500000000  0.5000000000000000  0.1390891800000000   0.1502383000000000  0.8784659300000000  0.6179330599999999   0.1502383000000000  0.1215340700000000  0.6179330599999999   0.2783989700000000  0.0000000000000000  0.4851911600000000   0.4103593200000000  0.8927936900000000  0.8253959300000000   0.4103593200000000  0.1072063100000000  0.8253959300000000   0.3116570400000000  0.8348637700000000  0.4000563400000000   0.3116570400000000  0.1651362300000000  0.4000563400000000   0.4281437300000000  0.7636121400000000  0.1110037500000000   0.4281437300000000  0.2363878600000000  0.1110037500000000   0.6090204299999999  0.7740669800000000  0.9223003300000000   0.6090204299999999  0.2259330200000000  0.9223003300000000   0.5999299700000000  0.8984458200000001  0.2090184200000000   0.5999299700000000  0.1015541800000000  0.2090184200000000   0.7112654500000000  0.8344320800000000  0.6256488300000000   0.7112654500000000  0.1655679200000000  0.6256488300000000   0.8637185100000000  0.8737434500000000  0.3933278200000000   0.8637185100000000  0.1262565500000000  0.3933278200000000   0.7573698799999999  0.0000000000000000  0.5451797100000000   0.5227544399999999  0.4255949800000000  0.9242928000000000   0.5227544399999999  0.5744050199999999  0.9242928000000000   0.9441681200000001  0.0000000000000000  0.1363215300000000   0.6617295599999999  0.0000000000000000  0.8636911000000000   0.3338953500000000  0.0000000000000000  0.1390891800000000vasp-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     1     3 0.000 0.000 0.000