# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d9bc6c12-34f2-4039-a909-788aa26dc921/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 Sr2Hf7O16 / R-3 (148) / materials id 757149](https://mdr.nims.go.jp/datasets/edc3d731-77cd-4b52-a325-ae2f8eb799e1)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.166337346666670,     1.828085716666665,     8.832876799999990 ] # a  - [    -3.166337343333330,     1.828085716666665,     8.832876799999990 ] # b  - [    -0.000000003333330,    -3.656171433333335,     8.832876799999990 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.333656570000000,  0.333656570000001,  0.333656570000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.666343430000000,  0.666343430000002,  0.666343430000000 ]    mass: 87.620000  - symbol: Hf # 3    coordinates: [  0.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 178.490000  - symbol: Hf # 4    coordinates: [  0.886740240000000,  0.513240630000002,  0.253846380000000 ]    mass: 178.490000  - symbol: Hf # 5    coordinates: [  0.486759380000000,  0.746153610000001,  0.113259760000000 ]    mass: 178.490000  - symbol: Hf # 6    coordinates: [  0.746153620000000,  0.113259750000001,  0.486759380000000 ]    mass: 178.490000  - symbol: Hf # 7    coordinates: [  0.253846380000000,  0.886740250000002,  0.513240620000000 ]    mass: 178.490000  - symbol: Hf # 8    coordinates: [  0.513240620000000,  0.253846390000001,  0.886740240000000 ]    mass: 178.490000  - symbol: Hf # 9    coordinates: [  0.113259760000000,  0.486759370000001,  0.746153620000000 ]    mass: 178.490000  - symbol: O  # 10    coordinates: [  0.236335190000000,  0.236335180000002,  0.236335190000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.962447560000000,  0.678994130000002,  0.230705880000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.849395980000000,  0.411479740000001,  0.148909690000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.588520260000000,  0.851090310000002,  0.150604020000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.321005870000000,  0.769294120000001,  0.037552440000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.769294120000000,  0.037552440000001,  0.321005870000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.851090310000000,  0.150604020000002,  0.588520260000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.570531570000000,  0.570531570000002,  0.570531570000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.429468430000000,  0.429468430000001,  0.429468430000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.148909690000000,  0.849395980000001,  0.411479740000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.230705880000000,  0.962447560000002,  0.678994130000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.678994130000000,  0.230705880000002,  0.962447560000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.411479740000000,  0.148909690000001,  0.849395980000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.150604020000000,  0.588520260000002,  0.851090310000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.037552440000000,  0.321005870000001,  0.769294120000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.763664810000000,  0.763664820000001,  0.763664810000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.157911159020865,     0.091170050115255,     0.037737799460005 ] # a*  - [    -0.157911159020865,     0.091170050403190,     0.037737799460005 ] # b*  - [     0.000000000000000,    -0.182340100518445,     0.037737799460005 ] # c*unit_cell:  lattice:  - [     6.332674690000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.166337340000000,     5.484257150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.498630400000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.333656570000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.666343430000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.666989910000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.999676760000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.000323240000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.333010090000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Hf # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 178.490000    reduced_to: 7  - symbol: Hf # 8    coordinates: [  0.335464490000000,  0.297429370000000,  0.551275750000000 ]    mass: 178.490000    reduced_to: 8  - symbol: Hf # 9    coordinates: [  0.038035130000000,  0.335464490000000,  0.448724250000000 ]    mass: 178.490000    reduced_to: 9  - symbol: Hf # 10    coordinates: [  0.297429370000000,  0.961964870000000,  0.448724250000000 ]    mass: 178.490000    reduced_to: 10  - symbol: Hf # 11    coordinates: [  0.702570630000000,  0.038035130000000,  0.551275750000000 ]    mass: 178.490000    reduced_to: 11  - symbol: Hf # 12    coordinates: [  0.961964870000000,  0.664535510000000,  0.551275750000000 ]    mass: 178.490000    reduced_to: 12  - symbol: Hf # 13    coordinates: [  0.664535510000000,  0.702570630000000,  0.448724250000000 ]    mass: 178.490000    reduced_to: 13  - symbol: Hf # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 178.490000    reduced_to: 7  - symbol: Hf # 15    coordinates: [  0.002131160000000,  0.630762710000000,  0.884609080000000 ]    mass: 178.490000    reduced_to: 8  - symbol: Hf # 16    coordinates: [  0.704701800000000,  0.668797830000000,  0.782057580000000 ]    mass: 178.490000    reduced_to: 9  - symbol: Hf # 17    coordinates: [  0.964096040000000,  0.295298200000000,  0.782057580000000 ]    mass: 178.490000    reduced_to: 10  - symbol: Hf # 18    coordinates: [  0.369237290000000,  0.371368460000000,  0.884609080000000 ]    mass: 178.490000    reduced_to: 11  - symbol: Hf # 19    coordinates: [  0.628631540000000,  0.997868840000000,  0.884609080000000 ]    mass: 178.490000    reduced_to: 12  - symbol: Hf # 20    coordinates: [  0.331202170000000,  0.035903960000000,  0.782057580000000 ]    mass: 178.490000    reduced_to: 13  - symbol: Hf # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 7  - symbol: Hf # 22    coordinates: [  0.668797830000000,  0.964096040000000,  0.217942420000000 ]    mass: 178.490000    reduced_to: 8  - symbol: Hf # 23    coordinates: [  0.371368460000000,  0.002131160000000,  0.115390920000000 ]    mass: 178.490000    reduced_to: 9  - symbol: Hf # 24    coordinates: [  0.630762710000000,  0.628631540000000,  0.115390920000000 ]    mass: 178.490000    reduced_to: 10  - symbol: Hf # 25    coordinates: [  0.035903960000000,  0.704701800000000,  0.217942420000000 ]    mass: 178.490000    reduced_to: 11  - symbol: Hf # 26    coordinates: [  0.295298200000000,  0.331202170000000,  0.217942420000000 ]    mass: 178.490000    reduced_to: 12  - symbol: Hf # 27    coordinates: [  0.997868840000000,  0.369237290000000,  0.115390920000000 ]    mass: 178.490000    reduced_to: 13  - symbol: O  # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.569668520000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.338398370000000,  0.393343310000000,  0.624049190000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.379467510000000,  0.321018780000000,  0.469928470000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.058448730000000,  0.379467510000000,  0.530071530000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.945055060000000,  0.338398370000000,  0.375950810000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.393343310000000,  0.054944940000000,  0.375950810000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.321018780000000,  0.941551270000000,  0.530071530000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.570531570000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.429468430000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.678981220000000,  0.058448730000000,  0.469928470000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.606656690000000,  0.945055060000000,  0.624049190000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.054944940000000,  0.661601630000000,  0.624049190000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.941551270000000,  0.620532490000000,  0.469928470000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.620532490000000,  0.678981220000000,  0.530071530000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.661601630000000,  0.606656690000000,  0.375950810000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.333333330000000,  0.666666670000000,  0.430331480000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.333333330000000,  0.666666670000000,  0.903001860000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.005065030000000,  0.726676640000000,  0.957382520000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.046134170000000,  0.654352110000000,  0.803261810000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.725115390000000,  0.712800840000000,  0.863404860000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.611721720000000,  0.671731700000000,  0.709284140000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 49    coordinates: [  0.060009980000000,  0.388278280000000,  0.709284140000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 50    coordinates: [  0.987685450000000,  0.274884610000000,  0.863404860000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 51    coordinates: [  0.666666670000000,  0.333333330000000,  0.903864910000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 52    coordinates: [  0.666666670000000,  0.333333330000000,  0.762801760000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 53    coordinates: [  0.345647890000000,  0.391782060000000,  0.803261810000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 54    coordinates: [  0.273323360000000,  0.278388390000000,  0.957382520000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 55    coordinates: [  0.721611610000000,  0.994934970000000,  0.957382520000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 56    coordinates: [  0.608217940000000,  0.953865830000000,  0.803261810000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 57    coordinates: [  0.287199160000000,  0.012314550000000,  0.863404860000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 58    coordinates: [  0.328268300000000,  0.939990020000000,  0.709284140000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 59    coordinates: [  0.000000000000000,  0.000000000000000,  0.763664810000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 60    coordinates: [  0.000000000000000,  0.000000000000000,  0.236335190000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 61    coordinates: [  0.671731700000000,  0.060009980000000,  0.290715860000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 62    coordinates: [  0.712800840000000,  0.987685450000000,  0.136595140000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 63    coordinates: [  0.391782060000000,  0.046134170000000,  0.196738190000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 64    coordinates: [  0.278388390000000,  0.005065030000000,  0.042617480000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 65    coordinates: [  0.726676640000000,  0.721611610000000,  0.042617480000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 66    coordinates: [  0.654352110000000,  0.608217940000000,  0.196738190000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 67    coordinates: [  0.333333330000000,  0.666666670000000,  0.237198240000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 68    coordinates: [  0.333333330000000,  0.666666670000000,  0.096135090000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 69    coordinates: [  0.012314550000000,  0.725115390000000,  0.136595140000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 70    coordinates: [  0.939990020000000,  0.611721720000000,  0.290715860000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 71    coordinates: [  0.388278280000000,  0.328268300000000,  0.290715860000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 72    coordinates: [  0.274884610000000,  0.287199160000000,  0.136595140000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 73    coordinates: [  0.953865830000000,  0.345647890000000,  0.196738190000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 74    coordinates: [  0.994934970000000,  0.273323360000000,  0.042617480000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 75    coordinates: [  0.666666670000000,  0.333333330000000,  0.096998140000000 ]    mass: 15.999400    reduced_to: 43supercell:  lattice:  - [     6.332674690000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.166337340000000,     5.484257150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.498630400000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.333656570000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.666343430000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.666989910000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.999676760000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.000323240000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.333010090000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Hf # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 178.490000    reduced_to: 7  - symbol: Hf # 8    coordinates: [  0.335464490000000,  0.297429370000000,  0.551275750000000 ]    mass: 178.490000    reduced_to: 8  - symbol: Hf # 9    coordinates: [  0.038035130000000,  0.335464490000000,  0.448724250000000 ]    mass: 178.490000    reduced_to: 9  - symbol: Hf # 10    coordinates: [  0.297429370000000,  0.961964870000000,  0.448724250000000 ]    mass: 178.490000    reduced_to: 10  - symbol: Hf # 11    coordinates: [  0.702570630000000,  0.038035130000000,  0.551275750000000 ]    mass: 178.490000    reduced_to: 11  - symbol: Hf # 12    coordinates: [  0.961964870000000,  0.664535510000000,  0.551275750000000 ]    mass: 178.490000    reduced_to: 12  - symbol: Hf # 13    coordinates: [  0.664535510000000,  0.702570630000000,  0.448724250000000 ]    mass: 178.490000    reduced_to: 13  - symbol: Hf # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 178.490000    reduced_to: 7  - symbol: Hf # 15    coordinates: [  0.002131160000000,  0.630762710000000,  0.884609080000000 ]    mass: 178.490000    reduced_to: 8  - symbol: Hf # 16    coordinates: [  0.704701800000000,  0.668797830000000,  0.782057580000000 ]    mass: 178.490000    reduced_to: 9  - symbol: Hf # 17    coordinates: [  0.964096040000000,  0.295298200000000,  0.782057580000000 ]    mass: 178.490000    reduced_to: 10  - symbol: Hf # 18    coordinates: [  0.369237290000000,  0.371368460000000,  0.884609080000000 ]    mass: 178.490000    reduced_to: 11  - symbol: Hf # 19    coordinates: [  0.628631540000000,  0.997868840000000,  0.884609080000000 ]    mass: 178.490000    reduced_to: 12  - symbol: Hf # 20    coordinates: [  0.331202170000000,  0.035903960000000,  0.782057580000000 ]    mass: 178.490000    reduced_to: 13  - symbol: Hf # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 7  - symbol: Hf # 22    coordinates: [  0.668797830000000,  0.964096040000000,  0.217942420000000 ]    mass: 178.490000    reduced_to: 8  - symbol: Hf # 23    coordinates: [  0.371368460000000,  0.002131160000000,  0.115390920000000 ]    mass: 178.490000    reduced_to: 9  - symbol: Hf # 24    coordinates: [  0.630762710000000,  0.628631540000000,  0.115390920000000 ]    mass: 178.490000    reduced_to: 10  - symbol: Hf # 25    coordinates: [  0.035903960000000,  0.704701800000000,  0.217942420000000 ]    mass: 178.490000    reduced_to: 11  - symbol: Hf # 26    coordinates: [  0.295298200000000,  0.331202170000000,  0.217942420000000 ]    mass: 178.490000    reduced_to: 12  - 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