# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1af536f0-c6d1-436e-a462-4d60702a117b/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 Ba2ZnGe2S6O / P-42_1m (113) / materials id 17244](https://mdr.nims.go.jp/datasets/1d27025c-aafb-4230-b448-7983d7d56011)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P-42_1m"  number: 113  Hall_symbol: "P -4 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.590330200000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.590330200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.405697160000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.819810630000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.180189370000000 ]    mass: 15.999400  - symbol: S  # 3    coordinates: [  0.177762940000000,  0.937155270000000,  0.228222130000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.822237060000000,  0.062844730000000,  0.228222130000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.062844730000000,  0.177762940000000,  0.771777870000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.937155270000000,  0.822237060000000,  0.771777870000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.437155270000000,  0.677762940000000,  0.228222130000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.677762940000000,  0.562844730000000,  0.771777870000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.322237060000000,  0.437155270000000,  0.771777870000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.562844730000000,  0.322237060000000,  0.228222130000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.134481270000000,  0.365518730000000,  0.267896290000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.365518730000000,  0.865518730000000,  0.732103710000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.634481270000000,  0.134481270000000,  0.732103710000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.865518730000000,  0.634481270000000,  0.267896290000000 ]    mass: 32.065000  - symbol: Zn # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Zn # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Ge # 17    coordinates: [  0.874120870000000,  0.625879130000000,  0.932257010000000 ]    mass: 72.640000  - symbol: Ge # 18    coordinates: [  0.125879130000000,  0.374120870000000,  0.932257010000000 ]    mass: 72.640000  - symbol: Ge # 19    coordinates: [  0.625879130000000,  0.125879130000000,  0.067742990000000 ]    mass: 72.640000  - symbol: Ge # 20    coordinates: [  0.374120870000000,  0.874120870000000,  0.067742990000000 ]    mass: 72.640000  - symbol: Ba # 21    coordinates: [  0.659410530000000,  0.840589470000000,  0.500273730000000 ]    mass: 137.327000  - symbol: Ba # 22    coordinates: [  0.840589470000000,  0.340589470000000,  0.499726270000000 ]    mass: 137.327000  - symbol: Ba # 23    coordinates: [  0.159410530000000,  0.659410530000000,  0.499726270000000 ]    mass: 137.327000  - symbol: Ba # 24    coordinates: [  0.340589470000000,  0.159410530000000,  0.500273730000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.104271696505299,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.104271696505299,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.156111032885607 ] # c*unit_cell:  lattice:  - [     9.590330200000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.590330200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.405697160000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.819810630000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.180189370000000 ]    mass: 15.999400    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.177762940000000,  0.937155270000000,  0.228222130000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.822237060000000,  0.062844730000000,  0.228222130000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.062844730000000,  0.177762940000000,  0.771777870000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.937155270000000,  0.822237060000000,  0.771777870000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.437155270000000,  0.677762940000000,  0.228222130000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.677762940000000,  0.562844730000000,  0.771777870000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.322237060000000,  0.437155270000000,  0.771777870000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.562844730000000,  0.322237060000000,  0.228222130000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.134481270000000,  0.365518730000000,  0.267896290000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.365518730000000,  0.865518730000000,  0.732103710000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.634481270000000,  0.134481270000000,  0.732103710000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.865518730000000,  0.634481270000000,  0.267896290000000 ]    mass: 32.065000    reduced_to: 14  - symbol: Zn # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 15  - symbol: Zn # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 16  - symbol: Ge # 17    coordinates: [  0.874120870000000,  0.625879130000000,  0.932257010000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 18    coordinates: [  0.125879130000000,  0.374120870000000,  0.932257010000000 ]    mass: 72.640000    reduced_to: 18  - symbol: Ge # 19    coordinates: [  0.625879130000000,  0.125879130000000,  0.067742990000000 ]    mass: 72.640000    reduced_to: 19  - symbol: Ge # 20    coordinates: [  0.374120870000000,  0.874120870000000,  0.067742990000000 ]    mass: 72.640000    reduced_to: 20  - symbol: Ba # 21    coordinates: [  0.659410530000000,  0.840589470000000,  0.500273730000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 22    coordinates: [  0.840589470000000,  0.340589470000000,  0.499726270000000 ]    mass: 137.327000    reduced_to: 22  - symbol: Ba # 23    coordinates: [  0.159410530000000,  0.659410530000000,  0.499726270000000 ]    mass: 137.327000    reduced_to: 23  - symbol: Ba # 24    coordinates: [  0.340589470000000,  0.159410530000000,  0.500273730000000 ]    mass: 137.327000    reduced_to: 24supercell:  lattice:  - [     9.590330200000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.590330200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.811394320000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.409905315000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.909905315000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.090094685000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.590094685000000 ]    mass: 15.999400    reduced_to: 3  - symbol: S  # 5    coordinates: [  0.177762940000000,  0.937155270000000,  0.114111065000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.177762940000000,  0.937155270000000,  0.614111065000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.822237060000000,  0.062844730000000,  0.114111065000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.822237060000000,  0.062844730000000,  0.614111065000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 9    coordinates: [  0.062844730000000,  0.177762940000000,  0.385888935000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.062844730000000,  0.177762940000000,  0.885888935000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.937155270000000,  0.822237060000000,  0.385888935000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.937155270000000,  0.822237060000000,  0.885888935000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 13    coordinates: [  0.437155270000000,  0.677762940000000,  0.114111065000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.437155270000000,  0.677762940000000,  0.614111065000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.677762940000000,  0.562844730000000,  0.385888935000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.677762940000000,  0.562844730000000,  0.885888935000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 17    coordinates: [  0.322237060000000,  0.437155270000000,  0.385888935000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.322237060000000,  0.437155270000000,  0.885888935000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.562844730000000,  0.322237060000000,  0.114111065000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.562844730000000,  0.322237060000000,  0.614111065000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 21    coordinates: [  0.134481270000000,  0.365518730000000,  0.133948145000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.134481270000000,  0.365518730000000,  0.633948145000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.365518730000000,  0.865518730000000,  0.366051855000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.365518730000000,  0.865518730000000,  0.866051855000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 25    coordinates: [  0.634481270000000,  0.134481270000000,  0.366051855000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.634481270000000,  0.134481270000000,  0.866051855000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.865518730000000,  0.634481270000000,  0.133948145000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.865518730000000,  0.634481270000000,  0.633948145000000 ]    mass: 32.065000    reduced_to: 27  - symbol: Zn # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 29  - symbol: Zn # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 29  - symbol: Zn # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 31  - symbol: Zn # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 31  - symbol: Ge # 33    coordinates: [  0.874120870000000,  0.625879130000000,  0.466128505000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.874120870000000,  0.625879130000000,  0.966128505000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 35    coordinates: [  0.125879130000000,  0.374120870000000,  0.466128505000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 36    coordinates: [  0.125879130000000,  0.374120870000000,  0.966128505000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 37    coordinates: [  0.625879130000000,  0.125879130000000,  0.033871495000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 38    coordinates: [  0.625879130000000,  0.125879130000000,  0.533871495000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 39    coordinates: [  0.374120870000000,  0.874120870000000,  0.033871495000000 ]    mass: 72.640000    reduced_to: 39  - symbol: Ge # 40    coordinates: [  0.374120870000000,  0.874120870000000,  0.533871495000000 ]    mass: 72.640000    reduced_to: 39  - symbol: Ba # 41    coordinates: [  0.659410530000000,  0.840589470000000,  0.250136865000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 42    coordinates: [  0.659410530000000,  0.840589470000000,  0.750136865000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 43    coordinates: [  0.840589470000000,  0.340589470000000,  0.249863135000000 ]    mass: 137.327000    reduced_to: 43  - symbol: Ba # 44    coordinates: [  0.840589470000000,  0.340589470000000,  0.749863135000000 ]    mass: 137.327000    reduced_to: 43  - symbol: Ba # 45    coordinates: [  0.159410530000000,  0.659410530000000,  0.249863135000000 ]    mass: 137.327000    reduced_to: 45  - symbol: Ba # 46    coordinates: [  0.159410530000000,  0.659410530000000,  0.749863135000000 ]    mass: 137.327000    reduced_to: 45  - symbol: Ba # 47    coordinates: [  0.340589470000000,  0.159410530000000,  0.250136865000000 ]    mass: 137.327000    reduced_to: 47  - symbol: Ba # 48    coordinates: [  0.340589470000000,  0.159410530000000,  0.750136865000000 ]    mass: 137.327000    reduced_to: 47born_effective_charge:- # 1 (O)  - [ -2.804041330000000,  1.485078270000000,  0.000000000000000 ]  - [  1.485078270000000, -2.804041330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.962225970000000 ]- # 2 (O)  - [ -2.804041330000000, -1.485078270000000,  0.000000000000000 ]  - [ -1.485078270000000, -2.804041330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.962225970000000 ]- # 3 (S)  - [ -2.338621240000000,  0.394115990000000,  0.102184820000000 ]  - [  0.467320920000000, -1.492507880000000,  0.009671140000000 ]  - [ -0.045716870000000,  0.039251280000000, -1.676420460000000 ]- # 4 (S)  - [ -2.338621240000000,  0.394115990000000, -0.102184820000000 ]  - [  0.467320920000000, -1.492507880000000, -0.009671140000000 ]  - [  0.045716870000000, -0.039251280000000, -1.676420460000000 ]- # 5 (S)  - [ -1.492507880000000, -0.467320920000000,  0.009671140000000 ]  - [ -0.394115990000000, -2.338621240000000, -0.102184820000000 ]  - [  0.039251280000000,  0.045716870000000, -1.676420460000000 ]- # 6 (S)  - [ -1.492507880000000, -0.467320920000000, -0.009671140000000 ]  - [ -0.394115990000000, -2.338621240000000,  0.102184820000000 ]  - [ -0.039251280000000, -0.045716870000000, -1.676420460000000 ]- # 7 (S)  - [ -1.492507880000000,  0.467320920000000,  0.009671140000000 ]  - [  0.394115990000000, -2.338621240000000,  0.102184820000000 ]  - [  0.039251280000000, -0.045716870000000, -1.676420460000000 ]- # 8 (S)  - [ -2.338621240000000, -0.394115990000000, -0.102184820000000 ]  - [ -0.467320920000000, -1.492507880000000,  0.009671140000000 ]  - [  0.045716870000000,  0.039251280000000, -1.676420460000000 ]- # 9 (S)  - [ -2.338621240000000, -0.394115990000000,  0.102184820000000 ]  - [ -0.467320920000000, -1.492507880000000, -0.009671140000000 ]  - [ -0.045716870000000, -0.039251280000000, -1.676420460000000 ]- # 10 (S)  - [ -1.492507880000000,  0.467320920000000, -0.009671140000000 ]  - [  0.394115990000000, -2.338621240000000, -0.102184820000000 ]  - [ -0.039251280000000,  0.045716870000000, -1.676420460000000 ]- # 11 (S)  - [ -1.329159690000000,  0.105699030000000,  0.065148320000000 ]  - [  0.105699030000000, -1.329159690000000, -0.065148320000000 ]  - [  0.080957030000000, -0.080957030000000, -2.530075600000000 ]- # 12 (S)  - [ -1.329159690000000, -0.105699030000000,  0.065148320000000 ]  - [ -0.105699030000000, -1.329159690000000,  0.065148320000000 ]  - [  0.080957030000000,  0.080957030000000, -2.530075600000000 ]- # 13 (S)  - [ -1.329159690000000, -0.105699030000000, -0.065148320000000 ]  - [ -0.105699030000000, -1.329159690000000, -0.065148320000000 ]  - [ -0.080957030000000, -0.080957030000000, -2.530075600000000 ]- # 14 (S)  - [ -1.329159690000000,  0.105699030000000, -0.065148320000000 ]  - [  0.105699030000000, -1.329159690000000,  0.065148320000000 ]  - [ -0.080957030000000,  0.080957030000000, -2.530075600000000 ]- # 15 (Zn)  - [  2.324555940000000,  0.072452820000000,  0.000000000000000 ]  - [ -0.072452820000000,  2.324555940000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.607152320000000 ]- # 16 (Zn)  - [  2.324555940000000, -0.072452820000000,  0.000000000000000 ]  - [  0.072452820000000,  2.324555940000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.607152320000000 ]- # 17 (Ge)  - [  2.928921130000000,  0.036836980000000,  0.057969550000000 ]  - [  0.036836980000000,  2.928921130000000, -0.057969550000000 ]  - [  0.180000830000000, -0.180000830000000,  3.146848510000000 ]- # 18 (Ge)  - [  2.928921130000000,  0.036836980000000, -0.057969550000000 ]  - [  0.036836980000000,  2.928921130000000,  0.057969550000000 ]  - [ -0.180000830000000,  0.180000830000000,  3.146848510000000 ]- # 19 (Ge)  - [  2.928921130000000, -0.036836980000000,  0.057969550000000 ]  - [ -0.036836980000000,  2.928921130000000,  0.057969550000000 ]  - [  0.180000830000000,  0.180000830000000,  3.146848510000000 ]- # 20 (Ge)  - [  2.928921130000000, -0.036836980000000, -0.057969550000000 ]  - [ -0.036836980000000,  2.928921130000000, -0.057969550000000 ]  - [ -0.180000830000000, -0.180000830000000,  3.146848510000000 ]- # 21 (Ba)  - [  2.471110380000000, -0.165596680000000,  0.084257180000000 ]  - [ -0.165596680000000,  2.471110380000000, -0.084257180000000 ]  - [ -0.054299060000000,  0.054299060000000,  2.913604850000000 ]- # 22 (Ba)  - [  2.471110380000000,  0.165596680000000,  0.084257180000000 ]  - [  0.165596680000000,  2.471110380000000,  0.084257180000000 ]  - [ -0.054299060000000, -0.054299060000000,  2.913604850000000 ]- # 23 (Ba)  - [  2.471110380000000,  0.165596680000000, -0.084257180000000 ]  - [  0.165596680000000,  2.471110380000000, -0.084257180000000 ]  - [  0.054299060000000,  0.054299060000000,  2.913604850000000 ]- # 24 (Ba)  - [  2.471110380000000, -0.165596680000000, -0.084257180000000 ]  - [ -0.165596680000000,  2.471110380000000,  0.084257180000000 ]  - [  0.054299060000000, -0.054299060000000,  2.913604850000000 ]dielectric_constant:  - [  4.995591530000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.995591530000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.164486220000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1259289700000000,  0.0977084400000000, -0.0009789900000000 ]  - [  -0.0006984900000000,  0.0007297800000000,  0.0001742200000000 ]  - [   0.0005637200000000,  0.0000026200000000, -0.0001742100000000 ]  - [   0.0003731400000000,  0.0000002300000000, -0.0001735500000000 ]  - [  -0.0001528200000000,  0.0004669100000000, -0.0009599400000000 ]  - [  -0.0001566100000000, -0.0003945100000000, -0.0001886100000000 ]  - [   0.0000168600000000,  0.0001958400000000,  0.0004041700000000 ]  - [   0.0000146500000000, -0.0006684100000000, -0.0003643900000000 ]  - [  -0.0024550800000000, -0.0083047400000000,  0.0000401200000000 ]  - [  -0.0005065000000000, -0.0004597300000000,  0.0004814000000000 ]  - [  -0.0021256000000000, -0.0081246000000000,  0.0005382300000000 ]  - 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