# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f7a8ce60-ec4a-4b51-8a99-0f40bbf28dd8/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 Sb2Pb2O7 / Ima2 (46) / materials id 633099](https://mdr.nims.go.jp/datasets/7091e43e-c516-4399-90c7-d27ff74e79d6)

## 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: "Ima2"  number: 46  Hall_symbol: "I 2 -2a"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -5.237290400000000,     3.942944695000000,     3.756170905000000 ] # a  - [     5.237290400000000,    -3.942944695000000,     3.756170905000000 ] # b  - [     5.237290400000000,     3.942944695000000,    -3.756170905000000 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.759028800000000,  0.761121190000000,  0.497907610000000 ]    mass: 121.760000  - symbol: Sb # 2    coordinates: [  0.263213580000000,  0.261121190000000,  0.502092390000000 ]    mass: 121.760000  - symbol: Sb # 3    coordinates: [  0.758950140000000,  0.258950140000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 4    coordinates: [  0.758950140000000,  0.758950140000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Pb # 5    coordinates: [  0.784839010000000,  0.246413980000000,  0.038425030000000 ]    mass: 207.200000  - symbol: Pb # 6    coordinates: [  0.207988950000000,  0.746413980000000,  0.961574970000000 ]    mass: 207.200000  - symbol: Pb # 7    coordinates: [  0.270571660000000,  0.770571660000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 8    coordinates: [  0.270571660000000,  0.270571660000000,  0.000000000000000 ]    mass: 207.200000  - symbol: O  # 9    coordinates: [  0.891216750000000,  0.581808790000000,  0.551530060000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.030278730000000,  0.339686690000000,  0.448469940000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.891216750000000,  0.839686690000000,  0.809407960000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.030278730000000,  0.081808790000000,  0.190592040000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.548939070000000,  0.175071140000000,  0.193949590000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.981121550000000,  0.354989480000000,  0.806050410000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.548939070000000,  0.854989480000000,  0.873867930000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.981121550000000,  0.675071140000000,  0.126132070000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.482877320000000,  0.173328100000000,  0.541852720000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.631475380000000,  0.941024600000000,  0.458147280000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.482877320000000,  0.441024600000000,  0.809549220000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.631475380000000,  0.673328100000000,  0.190450780000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.104061940000000,  0.010334260000000,  0.593727680000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.416606580000000,  0.510334260000000,  0.406272320000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.126808778381813,     0.133114283840075 ] # a*  - [     0.095469214386126,     0.000000000000000,     0.133114283840075 ] # b*  - [     0.095469214386126,     0.126808778381813,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.474580800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.885889390000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.512341810000000 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.750000000000000,  0.747907610000000,  0.011121190000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 2    coordinates: [  0.250000000000000,  0.252092390000000,  0.011121190000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.258950140000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.758950140000000 ]    mass: 121.760000    reduced_to: 4  - symbol: Sb # 5    coordinates: [  0.250000000000000,  0.247907610000000,  0.511121190000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 6    coordinates: [  0.750000000000000,  0.752092390000000,  0.511121190000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.758950140000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.258950140000000 ]    mass: 121.760000    reduced_to: 4  - symbol: Pb # 9    coordinates: [  0.750000000000000,  0.288425030000000,  0.496413980000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 10    coordinates: [  0.250000000000000,  0.711574970000000,  0.496413980000000 ]    mass: 207.200000    reduced_to: 10  - symbol: Pb # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.770571660000000 ]    mass: 207.200000    reduced_to: 11  - symbol: Pb # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.270571660000000 ]    mass: 207.200000    reduced_to: 12  - symbol: Pb # 13    coordinates: [  0.250000000000000,  0.788425030000000,  0.996413980000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 14    coordinates: [  0.750000000000000,  0.211574970000000,  0.996413980000000 ]    mass: 207.200000    reduced_to: 10  - symbol: Pb # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.270571660000000 ]    mass: 207.200000    reduced_to: 11  - symbol: Pb # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.770571660000000 ]    mass: 207.200000    reduced_to: 12  - symbol: O  # 17    coordinates: [  0.121061050000000,  0.430469010000000,  0.460747740000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.878938950000000,  0.569530990000000,  0.460747740000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.378938950000000,  0.430469010000000,  0.460747740000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.621061050000000,  0.569530990000000,  0.460747740000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.910040830000000,  0.283908760000000,  0.265030310000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.089959170000000,  0.716091240000000,  0.265030310000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.089959170000000,  0.783908760000000,  0.765030310000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.910040830000000,  0.216091240000000,  0.765030310000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.116151750000000,  0.425700970000000,  0.057176350000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.883848250000000,  0.574299030000000,  0.057176350000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.383848250000000,  0.425700970000000,  0.057176350000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.616151750000000,  0.574299030000000,  0.057176350000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.250000000000000,  0.343727680000000,  0.760334260000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.750000000000000,  0.656272320000000,  0.760334260000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.621061050000000,  0.930469010000000,  0.960747740000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 32    coordinates: [  0.378938950000000,  0.069530990000000,  0.960747740000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 33    coordinates: [  0.878938950000000,  0.930469010000000,  0.960747740000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.121061050000000,  0.069530990000000,  0.960747740000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 35    coordinates: [  0.410040830000000,  0.783908760000000,  0.765030310000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.589959170000000,  0.216091240000000,  0.765030310000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.589959170000000,  0.283908760000000,  0.265030310000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.410040830000000,  0.716091240000000,  0.265030310000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.616151750000000,  0.925700970000000,  0.557176350000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.383848250000000,  0.074299030000000,  0.557176350000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.883848250000000,  0.925700970000000,  0.557176350000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.116151750000000,  0.074299030000000,  0.557176350000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.750000000000000,  0.843727680000000,  0.260334260000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.250000000000000,  0.156272320000000,  0.260334260000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [    10.474580800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.885889390000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.024683619999999 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.750000000000000,  0.747907610000000,  0.005560595000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 2    coordinates: [  0.750000000000000,  0.747907610000000,  0.505560595000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 3    coordinates: [  0.250000000000000,  0.252092390000000,  0.005560595000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 4    coordinates: [  0.250000000000000,  0.252092390000000,  0.505560595000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.129475070000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.629475070000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.379475070000000 ]    mass: 121.760000    reduced_to: 7  - symbol: Sb # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.879475070000000 ]    mass: 121.760000    reduced_to: 7  - symbol: Sb # 9    coordinates: [  0.250000000000000,  0.247907610000000,  0.255560595000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 10    coordinates: [  0.250000000000000,  0.247907610000000,  0.755560595000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 11    coordinates: [  0.750000000000000,  0.752092390000000,  0.255560595000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 12    coordinates: [  0.750000000000000,  0.752092390000000,  0.755560595000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.379475070000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.879475070000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.129475070000000 ]    mass: 121.760000    reduced_to: 7  - symbol: Sb # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.629475070000000 ]    mass: 121.760000    reduced_to: 7  - symbol: Pb # 17    coordinates: [  0.750000000000000,  0.288425030000000,  0.248206990000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 18    coordinates: [  0.750000000000000,  0.288425030000000,  0.748206990000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 19    coordinates: [  0.250000000000000,  0.711574970000000,  0.248206990000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 20    coordinates: [  0.250000000000000,  0.711574970000000,  0.748206990000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.385285830000000 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.885285830000000 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.135285830000000 ]    mass: 207.200000    reduced_to: 23  - symbol: Pb # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.635285830000000 ]    mass: 207.200000    reduced_to: 23  - symbol: Pb # 25    coordinates: [  0.250000000000000,  0.788425030000000,  0.498206990000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 26    coordinates: [  0.250000000000000,  0.788425030000000,  0.998206990000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 27    coordinates: [  0.750000000000000,  0.211574970000000,  0.498206990000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 28    coordinates: [  0.750000000000000,  0.211574970000000,  0.998206990000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.135285830000000 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.635285830000000 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.385285830000000 ]    mass: 207.200000    reduced_to: 23  - symbol: Pb # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.885285830000000 ]    mass: 207.200000    reduced_to: 23  - symbol: O  # 33    coordinates: [  0.121061050000000,  0.430469010000000,  0.230373870000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.121061050000000,  0.430469010000000,  0.730373870000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.878938950000000,  0.569530990000000,  0.230373870000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.878938950000000,  0.569530990000000,  0.730373870000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.378938950000000,  0.430469010000000,  0.230373870000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.378938950000000,  0.430469010000000,  0.730373870000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.621061050000000,  0.569530990000000,  0.230373870000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.621061050000000,  0.569530990000000,  0.730373870000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.910040830000000,  0.283908760000000,  0.132515155000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.910040830000000,  0.283908760000000,  0.632515155000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.089959170000000,  0.716091240000000,  0.132515155000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.089959170000000,  0.716091240000000,  0.632515155000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.089959170000000,  0.783908760000000,  0.382515155000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.089959170000000,  0.783908760000000,  0.882515155000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.910040830000000,  0.216091240000000,  0.382515155000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.910040830000000,  0.216091240000000,  0.882515155000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.116151750000000,  0.425700970000000,  0.028588175000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.116151750000000,  0.425700970000000,  0.528588175000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.883848250000000,  0.574299030000000,  0.028588175000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.883848250000000,  0.574299030000000,  0.528588175000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.383848250000000,  0.425700970000000,  0.028588175000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.383848250000000,  0.425700970000000,  0.528588175000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.616151750000000,  0.574299030000000,  0.028588175000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.616151750000000,  0.574299030000000,  0.528588175000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.250000000000000,  0.343727680000000,  0.380167130000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.250000000000000,  0.343727680000000,  0.880167130000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.750000000000000,  0.656272320000000,  0.380167130000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.750000000000000,  0.656272320000000,  0.880167130000000 ]    mass: 15.999400    reduced_to: 59  - 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