# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/be6ba2da-2606-4d82-b458-bd885622b8e3/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 Sr2Zr7O16 / R-3 (148) / materials id 770419](https://mdr.nims.go.jp/datasets/2e5b6378-a2a3-4ff7-b45f-292140bb7eb1)

## 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:  - [     3.194598780000003,     1.844402473333332,     8.906466083333324 ] # a  - [    -3.194598789999997,     1.844402463333331,     8.906466083333324 ] # b  - [     0.000000010000003,    -3.688804936666668,     8.906466083333324 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.333489830000000,  0.333489830000001,  0.333489830000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.666510170000000,  0.666510160000003,  0.666510170000000 ]    mass: 87.620000  - symbol: Zr # 3    coordinates: [  0.743994490000000,  0.487695420000000,  0.113639880000000 ]    mass: 91.224000  - symbol: Zr # 4    coordinates: [  0.886360130000000,  0.256005510000000,  0.512304590000000 ]    mass: 91.224000  - symbol: Zr # 5    coordinates: [  0.512304590000000,  0.886360120000001,  0.256005520000000 ]    mass: 91.224000  - symbol: Zr # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000  - symbol: Zr # 7    coordinates: [  0.487695420000000,  0.113639880000000,  0.743994490000000 ]    mass: 91.224000  - symbol: Zr # 8    coordinates: [  0.113639880000000,  0.743994490000000,  0.487695420000000 ]    mass: 91.224000  - symbol: Zr # 9    coordinates: [  0.256005520000000,  0.512304580000001,  0.886360130000000 ]    mass: 91.224000  - symbol: O  # 10    coordinates: [  0.767047490000000,  0.322847770000000,  0.036734320000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.850643530000000,  0.585738830000001,  0.153781600000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.846218400000000,  0.149356450000000,  0.414261180000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.963265690000000,  0.232952530000001,  0.677152220000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.677152220000000,  0.963265700000001,  0.232952520000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.414261180000000,  0.846218390000000,  0.149356460000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.762923540000000,  0.762923530000000,  0.762923540000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.571941940000000,  0.571941950000001,  0.571941940000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.237076470000000,  0.237076470000001,  0.237076470000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.428058060000000,  0.428058070000000,  0.428058060000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.585738820000000,  0.153781610000000,  0.850643530000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.322847780000000,  0.036734310000000,  0.767047490000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.036734320000000,  0.767047480000000,  0.322847780000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.153781600000000,  0.850643540000000,  0.585738820000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.149356460000000,  0.414261170000000,  0.846218400000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.232952520000000,  0.677152230000001,  0.963265690000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.156514176958902,     0.090363502711989,     0.037425992555802 ] # a*  - [    -0.156514177241765,     0.090363501863398,     0.037425992555802 ] # b*  - [     0.000000000282863,    -0.180727004575387,     0.037425992555802 ] # c*unit_cell:  lattice:  - [     6.389197570000000,     0.000000010000000,     0.000000000000000 ] # a  - [    -3.194598800000000,     5.533207400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.719398250000001 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.333489830000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.999843500000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.666823160000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.333176840000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.000156500000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.666510170000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Zr # 7    coordinates: [  0.628884560000000,  0.001470050000000,  0.115109930000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 8    coordinates: [  0.668136720000000,  0.705918820000000,  0.218223410000000 ]    mass: 91.224000    reduced_to: 8  - symbol: Zr # 9    coordinates: [  0.294081180000000,  0.962217890000000,  0.218223410000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 10  - symbol: Zr # 11    coordinates: [  0.372585490000000,  0.371115440000000,  0.115109930000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 12    coordinates: [  0.998529950000000,  0.627414510000000,  0.115109930000000 ]    mass: 91.224000    reduced_to: 12  - symbol: Zr # 13    coordinates: [  0.037782110000000,  0.331863280000000,  0.218223410000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 14    coordinates: [  0.295551230000000,  0.334803380000000,  0.448443260000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 15    coordinates: [  0.334803380000000,  0.039252160000000,  0.551556740000000 ]    mass: 91.224000    reduced_to: 8  - symbol: Zr # 16    coordinates: [  0.960747840000000,  0.295551230000000,  0.551556740000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 91.224000    reduced_to: 10  - symbol: Zr # 18    coordinates: [  0.039252160000000,  0.704448770000000,  0.448443260000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 19    coordinates: [  0.665196620000000,  0.960747840000000,  0.448443260000000 ]    mass: 91.224000    reduced_to: 12  - symbol: Zr # 20    coordinates: [  0.704448770000000,  0.665196620000000,  0.551556740000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 21    coordinates: [  0.962217890000000,  0.668136720000000,  0.781776590000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 22    coordinates: [  0.001470050000000,  0.372585490000000,  0.884890070000000 ]    mass: 91.224000    reduced_to: 8  - symbol: Zr # 23    coordinates: [  0.627414510000000,  0.628884560000000,  0.884890070000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 91.224000    reduced_to: 10  - symbol: Zr # 25    coordinates: [  0.705918820000000,  0.037782110000000,  0.781776590000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 26    coordinates: [  0.331863280000000,  0.294081180000000,  0.781776590000000 ]    mass: 91.224000    reduced_to: 12  - symbol: Zr # 27    coordinates: [  0.371115440000000,  0.998529950000000,  0.884890070000000 ]    mass: 91.224000    reduced_to: 13  - symbol: O  # 28    coordinates: [  0.724837630000000,  0.005475540000000,  0.042209860000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.653922210000000,  0.042939720000000,  0.196721320000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.709606390000000,  0.722350830000000,  0.136612010000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.672142210000000,  0.613971260000000,  0.291123480000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.386028740000000,  0.058170960000000,  0.291123480000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.277649170000000,  0.987255550000000,  0.136612010000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.666666670000000,  0.333333330000000,  0.096256870000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.333333330000000,  0.666666670000000,  0.238608610000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.237076470000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.094724730000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.389017500000000,  0.346077790000000,  0.196721320000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.280637920000000,  0.275162370000000,  0.042209860000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.994524460000000,  0.719362080000000,  0.042209860000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.957060280000000,  0.610982500000000,  0.196721320000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.012744450000000,  0.290393610000000,  0.136612010000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.941829040000000,  0.327857790000000,  0.291123480000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.391504290000000,  0.338808870000000,  0.375543190000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.320588880000000,  0.376273060000000,  0.530054660000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.376273060000000,  0.055684170000000,  0.469945340000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.338808870000000,  0.947304590000000,  0.624456810000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.052695410000000,  0.391504290000000,  0.624456810000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 49    coordinates: [  0.944315830000000,  0.320588880000000,  0.469945340000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 50    coordinates: [  0.333333330000000,  0.666666670000000,  0.429590200000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.571941940000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 52    coordinates: [  0.666666670000000,  0.333333330000000,  0.570409800000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.428058060000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 54    coordinates: [  0.055684170000000,  0.679411120000000,  0.530054660000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 55    coordinates: [  0.947304590000000,  0.608495710000000,  0.375543190000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 56    coordinates: [  0.661191130000000,  0.052695410000000,  0.375543190000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 57    coordinates: [  0.623726940000000,  0.944315830000000,  0.530054660000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 58    coordinates: [  0.679411120000000,  0.623726940000000,  0.469945340000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 59    coordinates: [  0.608495710000000,  0.661191130000000,  0.624456810000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 60    coordinates: [  0.058170960000000,  0.672142210000000,  0.708876520000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 61    coordinates: [  0.987255550000000,  0.709606390000000,  0.863387990000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 62    coordinates: [  0.042939720000000,  0.389017500000000,  0.803278680000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 63    coordinates: [  0.005475540000000,  0.280637920000000,  0.957790140000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 64    coordinates: [  0.719362080000000,  0.724837630000000,  0.957790140000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 65    coordinates: [  0.610982500000000,  0.653922210000000,  0.803278680000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 66    coordinates: [  0.000000000000000,  0.000000000000000,  0.762923530000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 67    coordinates: [  0.666666670000000,  0.333333330000000,  0.905275270000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 68    coordinates: [  0.333333330000000,  0.666666670000000,  0.903743130000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 69    coordinates: [  0.666666670000000,  0.333333330000000,  0.761391390000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 70    coordinates: [  0.722350830000000,  0.012744450000000,  0.863387990000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 71    coordinates: [  0.613971260000000,  0.941829040000000,  0.708876520000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 72    coordinates: [  0.327857790000000,  0.386028740000000,  0.708876520000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 73    coordinates: [  0.290393610000000,  0.277649170000000,  0.863387990000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 74    coordinates: [  0.346077790000000,  0.957060280000000,  0.803278680000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 75    coordinates: [  0.275162370000000,  0.994524460000000,  0.957790140000000 ]    mass: 15.999400    reduced_to: 43supercell:  lattice:  - [     6.389197570000000,     0.000000010000000,     0.000000000000000 ] # a  - [    -3.194598800000000,     5.533207400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.719398250000001 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.333489830000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.999843500000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.666823160000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.333176840000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.000156500000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.666510170000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Zr # 7    coordinates: [  0.628884560000000,  0.001470050000000,  0.115109930000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 8    coordinates: [  0.668136720000000,  0.705918820000000,  0.218223410000000 ]    mass: 91.224000    reduced_to: 8  - symbol: Zr # 9    coordinates: [  0.294081180000000,  0.962217890000000,  0.218223410000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 10  - symbol: Zr # 11    coordinates: [  0.372585490000000,  0.371115440000000,  0.115109930000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 12    coordinates: [  0.998529950000000,  0.627414510000000,  0.115109930000000 ]    mass: 91.224000    reduced_to: 12  - symbol: Zr # 13    coordinates: [  0.037782110000000,  0.331863280000000,  0.218223410000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 14    coordinates: [  0.295551230000000,  0.334803380000000,  0.448443260000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 15    coordinates: [  0.334803380000000,  0.039252160000000,  0.551556740000000 ]    mass: 91.224000    reduced_to: 8  - symbol: Zr # 16    coordinates: [  0.960747840000000,  0.295551230000000,  0.551556740000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 91.224000    reduced_to: 10  - symbol: Zr # 18    coordinates: [  0.039252160000000,  0.704448770000000,  0.448443260000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 19    coordinates: [  0.665196620000000,  0.960747840000000,  0.448443260000000 ]    mass: 91.224000    reduced_to: 12  - symbol: Zr # 20    coordinates: [  0.704448770000000,  0.665196620000000,  0.551556740000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 21    coordinates: [  0.962217890000000,  0.668136720000000,  0.781776590000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 22    coordinates: [  0.001470050000000,  0.372585490000000,  0.884890070000000 ]    mass: 91.224000    reduced_to: 8  - symbol: Zr # 23    coordinates: [  0.627414510000000,  0.628884560000000,  0.884890070000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 91.224000    reduced_to: 10  - symbol: Zr # 25    coordinates: [  0.705918820000000,  0.037782110000000,  0.781776590000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 26    coordinates: [  0.331863280000000,  0.294081180000000,  0.781776590000000 ]    mass: 91.224000    reduced_to: 12  - 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