# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e95ed6b5-f85c-4a48-92f2-d8d6230f44ab/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 SrGe(HO2)2 / I-42d (122) / materials id 23884](https://mdr.nims.go.jp/datasets/766213e0-fdbb-420b-b215-c0d93fe4e920)

## 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: "I-42d"  number: 122  Hall_symbol: "I -4 2bw"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:  - [    -3.663608400000000,     3.663608400000000,     3.349402115000000 ] # a  - [     3.663608400000000,    -3.663608400000000,     3.349402115000000 ] # b  - [     3.663608400000000,     3.663608400000000,    -3.349402115000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.050689970000000,  0.125000000000000,  0.425689970000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.375000000000000,  0.949310030000000,  0.074310030000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.875000000000000,  0.300689970000000,  0.925689970000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.699310030000000,  0.625000000000000,  0.574310030000000 ]    mass: 1.007940  - symbol: O  # 5    coordinates: [  0.735053850000000,  0.494539110000000,  0.413667980000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.678614130000000,  0.264946150000000,  0.759485260000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.505460890000000,  0.919128870000000,  0.240514740000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.080871130000000,  0.321385870000000,  0.586332020000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.669128870000000,  0.755460890000000,  0.740514740000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.014946150000000,  0.928614130000000,  0.259485260000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.071385870000000,  0.330871130000000,  0.086332020000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.244539110000000,  0.985053850000000,  0.913667980000000 ]    mass: 15.999400  - symbol: Ge # 13    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: Ge # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Sr # 15    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.136477468497998,     0.149280373879504 ] # a*  - [     0.136477468497998,     0.000000000000000,     0.149280373879504 ] # b*  - [     0.136477468497998,     0.136477468497998,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.327216800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.327216800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.698804230000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.750000000000000,  0.675689970000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.824310030000000,  0.250000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.675689970000000,  0.250000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.750000000000000,  0.824310030000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.250000000000000,  0.175689970000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 6    coordinates: [  0.324310030000000,  0.750000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 7    coordinates: [  0.175689970000000,  0.750000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 8    coordinates: [  0.250000000000000,  0.324310030000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: O  # 9    coordinates: [  0.086576620000000,  0.327091360000000,  0.407962490000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.672908640000000,  0.086576620000000,  0.592037510000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.327091360000000,  0.913423380000000,  0.592037510000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.913423380000000,  0.672908640000000,  0.407962490000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.913423380000000,  0.827091360000000,  0.842037510000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.586576620000000,  0.672908640000000,  0.342037510000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.672908640000000,  0.413423380000000,  0.657962490000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.827091360000000,  0.086576620000000,  0.157962490000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.586576620000000,  0.827091360000000,  0.907962490000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 18    coordinates: [  0.172908640000000,  0.586576620000000,  0.092037510000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.827091360000000,  0.413423380000000,  0.092037510000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 20    coordinates: [  0.413423380000000,  0.172908640000000,  0.907962490000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 21    coordinates: [  0.413423380000000,  0.327091360000000,  0.342037510000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 22    coordinates: [  0.086576620000000,  0.172908640000000,  0.842037510000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 23    coordinates: [  0.172908640000000,  0.913423380000000,  0.157962490000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 24    coordinates: [  0.327091360000000,  0.586576620000000,  0.657962490000000 ]    mass: 15.999400    reduced_to: 16  - symbol: Ge # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 26  - symbol: Ge # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 26  - symbol: Sr # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 29  - symbol: Sr # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 30  - symbol: Sr # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 29  - symbol: Sr # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 30supercell:  lattice:  - [     7.327216800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.327216800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.397608460000001 ] # c  points:  - symbol: H  # 1    coordinates: [  0.750000000000000,  0.675689970000000,  0.187500000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.750000000000000,  0.675689970000000,  0.687500000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.824310030000000,  0.250000000000000,  0.062500000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.824310030000000,  0.250000000000000,  0.562500000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 5    coordinates: [  0.675689970000000,  0.250000000000000,  0.312500000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.675689970000000,  0.250000000000000,  0.812500000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 7    coordinates: [  0.750000000000000,  0.824310030000000,  0.437500000000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.750000000000000,  0.824310030000000,  0.937500000000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 9    coordinates: [  0.250000000000000,  0.175689970000000,  0.437500000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.250000000000000,  0.175689970000000,  0.937500000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 11    coordinates: [  0.324310030000000,  0.750000000000000,  0.312500000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 12    coordinates: [  0.324310030000000,  0.750000000000000,  0.812500000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 13    coordinates: [  0.175689970000000,  0.750000000000000,  0.062500000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 14    coordinates: [  0.175689970000000,  0.750000000000000,  0.562500000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 15    coordinates: [  0.250000000000000,  0.324310030000000,  0.187500000000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 16    coordinates: [  0.250000000000000,  0.324310030000000,  0.687500000000000 ]    mass: 1.007940    reduced_to: 7  - symbol: O  # 17    coordinates: [  0.086576620000000,  0.327091360000000,  0.203981245000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.086576620000000,  0.327091360000000,  0.703981245000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.672908640000000,  0.086576620000000,  0.296018755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.672908640000000,  0.086576620000000,  0.796018755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.327091360000000,  0.913423380000000,  0.296018755000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.327091360000000,  0.913423380000000,  0.796018755000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.913423380000000,  0.672908640000000,  0.203981245000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.913423380000000,  0.672908640000000,  0.703981245000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.913423380000000,  0.827091360000000,  0.421018755000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.913423380000000,  0.827091360000000,  0.921018755000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.586576620000000,  0.672908640000000,  0.171018755000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.586576620000000,  0.672908640000000,  0.671018755000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.672908640000000,  0.413423380000000,  0.328981245000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.672908640000000,  0.413423380000000,  0.828981245000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.827091360000000,  0.086576620000000,  0.078981245000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.827091360000000,  0.086576620000000,  0.578981245000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.586576620000000,  0.827091360000000,  0.453981245000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 34    coordinates: [  0.586576620000000,  0.827091360000000,  0.953981245000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 35    coordinates: [  0.172908640000000,  0.586576620000000,  0.046018755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.172908640000000,  0.586576620000000,  0.546018755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 37    coordinates: [  0.827091360000000,  0.413423380000000,  0.046018755000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 38    coordinates: [  0.827091360000000,  0.413423380000000,  0.546018755000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 39    coordinates: [  0.413423380000000,  0.172908640000000,  0.453981245000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 40    coordinates: [  0.413423380000000,  0.172908640000000,  0.953981245000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 41    coordinates: [  0.413423380000000,  0.327091360000000,  0.171018755000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.413423380000000,  0.327091360000000,  0.671018755000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 43    coordinates: [  0.086576620000000,  0.172908640000000,  0.421018755000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.086576620000000,  0.172908640000000,  0.921018755000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 45    coordinates: [  0.172908640000000,  0.913423380000000,  0.078981245000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.172908640000000,  0.913423380000000,  0.578981245000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 47    coordinates: [  0.327091360000000,  0.586576620000000,  0.328981245000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.327091360000000,  0.586576620000000,  0.828981245000000 ]    mass: 15.999400    reduced_to: 31  - symbol: Ge # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 50    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 51    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 51  - symbol: Ge # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 51  - symbol: Ge # 53    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 51  - symbol: Ge # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 51  - symbol: Sr # 57    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 87.620000    reduced_to: 57  - symbol: Sr # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 87.620000    reduced_to: 57  - symbol: Sr # 59    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 59  - symbol: Sr # 60    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 59  - symbol: Sr # 61    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 87.620000    reduced_to: 57  - symbol: Sr # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 87.620000    reduced_to: 57  - symbol: Sr # 63    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 59  - symbol: Sr # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 59displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0287484800000000,  0.0001475600000000,  0.0130617900000000 ]  - [  -0.0003436700000000, -0.0001441200000000, -0.0000115300000000 ]  - [   0.0001545500000000, -0.0024174800000000,  0.0011106900000000 ]  - [   0.0000820500000000,  0.0001194100000000, -0.0001248700000000 ]  - [  -0.0001299900000000,  0.0023989300000000,  0.0011030100000000 ]  - [  -0.0002054600000000, -0.0001217700000000, -0.0001244900000000 ]  - [  -0.0027168700000000,  0.0001186800000000,  0.0002486700000000 ]  - [  -0.0027086800000000,  0.0001659400000000,  0.0002500200000000 ]  - [   0.0017170500000000, -0.0001828000000000,  0.0001140200000000 ]  - [   0.0017144600000000, -0.0001037300000000,  0.0001138300000000 ]  - [   0.0025504500000000, -0.0024040800000000, -0.0005864300000000 ]  - [   0.0002458000000000,  0.0001204500000000, -0.0000692600000000 ]  - [   0.0022697100000000,  0.0024062500000000, -0.0005814600000000 ]  - [  -0.0000411900000000, -0.0001207000000000, -0.0000693000000000 ]  - [   0.0113233400000000,  0.0001439100000000, -0.0017990800000000 ]  - [   0.0003243000000000,  0.0001433300000000, -0.0000225200000000 ]  - [  -0.0096316400000000,  0.0091640100000000, -0.0002937100000000 ]  - [  -0.0000742100000000,  0.0000780000000000, -0.0004060900000000 ]  - [   0.0018134200000000, -0.0009292200000000,  0.0010207500000000 ]  - [   0.0003766200000000,  0.0004474200000000,  0.0003214100000000 ]  - [  -0.0036316100000000,  0.0023041400000000,  0.0021846900000000 ]  - [  -0.0005032400000000, -0.0001960300000000,  0.0003248200000000 ]  - 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