# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b8bc1c8-41a8-404c-9085-a3ceae925b38/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 Sn2PCO6 / P2_1/c (14) / materials id 559291](https://mdr.nims.go.jp/datasets/ea9cafdc-117b-47c5-8635-057e8163040e)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.705831320000000,     0.000000000000000,    -0.033226170000000 ] # a  - [     0.000000000000000,     5.837850060000000,     0.000000000000000 ] # b  - [    -2.043061180000000,     0.000000000000000,    22.050680910000001 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.253167320000000,  0.843202150000000,  0.682262460000000 ]    mass: 118.710000  - symbol: Sn # 2    coordinates: [  0.769144620000000,  0.884731850000000,  0.931275950000000 ]    mass: 118.710000  - symbol: Sn # 3    coordinates: [  0.230855380000000,  0.115268150000000,  0.068724050000000 ]    mass: 118.710000  - symbol: Sn # 4    coordinates: [  0.746832680000000,  0.343202150000000,  0.817737540000000 ]    mass: 118.710000  - symbol: Sn # 5    coordinates: [  0.746832680000000,  0.156797850000000,  0.317737540000000 ]    mass: 118.710000  - symbol: Sn # 6    coordinates: [  0.253167320000000,  0.656797850000000,  0.182262460000000 ]    mass: 118.710000  - symbol: Sn # 7    coordinates: [  0.230855380000000,  0.384731850000000,  0.568724050000000 ]    mass: 118.710000  - symbol: Sn # 8    coordinates: [  0.769144620000000,  0.615268150000000,  0.431275950000000 ]    mass: 118.710000  - symbol: P  # 9    coordinates: [  0.782222710000000,  0.261583270000000,  0.172499440000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.217777290000000,  0.761583270000000,  0.327500560000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.217777290000000,  0.738416730000000,  0.827500560000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.782222710000000,  0.238416730000000,  0.672499440000000 ]    mass: 30.973762  - symbol: C  # 13    coordinates: [  0.560761390000000,  0.084737870000000,  0.478009050000000 ]    mass: 12.010700  - symbol: C  # 14    coordinates: [  0.439238610000000,  0.915262130000000,  0.521990950000000 ]    mass: 12.010700  - symbol: C  # 15    coordinates: [  0.439238610000000,  0.584737870000000,  0.021990950000000 ]    mass: 12.010700  - symbol: C  # 16    coordinates: [  0.560761390000000,  0.415262130000000,  0.978009050000000 ]    mass: 12.010700  - symbol: O  # 17    coordinates: [  0.893892710000000,  0.801863200000000,  0.336328900000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.748502530000000,  0.413922800000000,  0.723281830000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.264745560000000,  0.990923490000000,  0.557129850000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.264745560000000,  0.509076510000000,  0.057129850000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.666951400000000,  0.998569120000000,  0.687049850000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.251497470000000,  0.586077200000000,  0.276718170000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.478133110000000,  0.289585850000000,  0.480383380000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.251497470000000,  0.913922800000000,  0.776718170000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.735254440000000,  0.009076510000000,  0.442870150000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.647751270000000,  0.337904040000000,  0.611534370000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.647751270000000,  0.162095960000000,  0.111534370000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.521866890000000,  0.710414150000000,  0.519616620000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.106107290000000,  0.198136800000000,  0.663671100000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.893892710000000,  0.698136800000000,  0.836328900000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.666951400000000,  0.501430880000000,  0.187049850000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.333048600000000,  0.498569120000000,  0.812950150000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.333048600000000,  0.001430880000000,  0.312950150000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.748502530000000,  0.086077200000000,  0.223281830000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.735254440000000,  0.490923490000000,  0.942870150000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.106107290000000,  0.301863200000000,  0.163671100000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.478133110000000,  0.210414150000000,  0.980383380000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.352248730000000,  0.837904040000000,  0.888465630000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.352248730000000,  0.662095960000000,  0.388465630000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.521866890000000,  0.789585850000000,  0.019616620000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.212641412172206,     0.000000000000000,     0.019701859377612 ] # a*  - [     0.000000000000000,     0.171295937669218,     0.000000000000000 ] # b*  - [     0.000320410047141,     0.000000000000000,     0.045379760444277 ] # c*unit_cell:  lattice:  - [     4.705831320000000,     0.000000000000000,    -0.033226170000000 ] # a  - [     0.000000000000000,     5.837850060000000,     0.000000000000000 ] # b  - [    -2.043061180000000,     0.000000000000000,    22.050680910000001 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.253167320000000,  0.843202150000000,  0.682262460000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 2    coordinates: [  0.769144620000000,  0.884731850000000,  0.931275950000000 ]    mass: 118.710000    reduced_to: 2  - symbol: Sn # 3    coordinates: [  0.230855380000000,  0.115268150000000,  0.068724050000000 ]    mass: 118.710000    reduced_to: 3  - symbol: Sn # 4    coordinates: [  0.746832680000000,  0.343202150000000,  0.817737540000000 ]    mass: 118.710000    reduced_to: 4  - symbol: Sn # 5    coordinates: [  0.746832680000000,  0.156797850000000,  0.317737540000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 6    coordinates: [  0.253167320000000,  0.656797850000000,  0.182262460000000 ]    mass: 118.710000    reduced_to: 6  - symbol: Sn # 7    coordinates: [  0.230855380000000,  0.384731850000000,  0.568724050000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 8    coordinates: [  0.769144620000000,  0.615268150000000,  0.431275950000000 ]    mass: 118.710000    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.782222710000000,  0.261583270000000,  0.172499440000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.217777290000000,  0.761583270000000,  0.327500560000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.217777290000000,  0.738416730000000,  0.827500560000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.782222710000000,  0.238416730000000,  0.672499440000000 ]    mass: 30.973762    reduced_to: 12  - symbol: C  # 13    coordinates: [  0.560761390000000,  0.084737870000000,  0.478009050000000 ]    mass: 12.010700    reduced_to: 13  - symbol: C  # 14    coordinates: [  0.439238610000000,  0.915262130000000,  0.521990950000000 ]    mass: 12.010700    reduced_to: 14  - symbol: C  # 15    coordinates: [  0.439238610000000,  0.584737870000000,  0.021990950000000 ]    mass: 12.010700    reduced_to: 15  - symbol: C  # 16    coordinates: [  0.560761390000000,  0.415262130000000,  0.978009050000000 ]    mass: 12.010700    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.893892710000000,  0.801863200000000,  0.336328900000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.748502530000000,  0.413922800000000,  0.723281830000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.264745560000000,  0.990923490000000,  0.557129850000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.264745560000000,  0.509076510000000,  0.057129850000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.666951400000000,  0.998569120000000,  0.687049850000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.251497470000000,  0.586077200000000,  0.276718170000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.478133110000000,  0.289585850000000,  0.480383380000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.251497470000000,  0.913922800000000,  0.776718170000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.735254440000000,  0.009076510000000,  0.442870150000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.647751270000000,  0.337904040000000,  0.611534370000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.647751270000000,  0.162095960000000,  0.111534370000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.521866890000000,  0.710414150000000,  0.519616620000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.106107290000000,  0.198136800000000,  0.663671100000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.893892710000000,  0.698136800000000,  0.836328900000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.666951400000000,  0.501430880000000,  0.187049850000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.333048600000000,  0.498569120000000,  0.812950150000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.333048600000000,  0.001430880000000,  0.312950150000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.748502530000000,  0.086077200000000,  0.223281830000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.735254440000000,  0.490923490000000,  0.942870150000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.106107290000000,  0.301863200000000,  0.163671100000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.478133110000000,  0.210414150000000,  0.980383380000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.352248730000000,  0.837904040000000,  0.888465630000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.352248730000000,  0.662095960000000,  0.388465630000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.521866890000000,  0.789585850000000,  0.019616620000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [     9.411662639999999,     0.000000000000000,    -0.066452340000000 ] # a  - [     0.000000000000000,     5.837850060000000,     0.000000000000000 ] # b  - [    -2.043061180000000,     0.000000000000000,    22.050680910000001 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.126583660000000,  0.843202150000000,  0.682262460000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 2    coordinates: [  0.626583660000000,  0.843202150000000,  0.682262460000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 3    coordinates: [  0.384572310000000,  0.884731850000000,  0.931275950000000 ]    mass: 118.710000    reduced_to: 3  - symbol: Sn # 4    coordinates: [  0.884572310000000,  0.884731850000000,  0.931275950000000 ]    mass: 118.710000    reduced_to: 3  - symbol: Sn # 5    coordinates: [  0.115427690000000,  0.115268150000000,  0.068724050000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 6    coordinates: [  0.615427690000000,  0.115268150000000,  0.068724050000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 7    coordinates: [  0.373416340000000,  0.343202150000000,  0.817737540000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 8    coordinates: [  0.873416340000000,  0.343202150000000,  0.817737540000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 9    coordinates: [  0.373416340000000,  0.156797850000000,  0.317737540000000 ]    mass: 118.710000    reduced_to: 9  - symbol: Sn # 10    coordinates: [  0.873416340000000,  0.156797850000000,  0.317737540000000 ]    mass: 118.710000    reduced_to: 9  - symbol: Sn # 11    coordinates: [  0.126583660000000,  0.656797850000000,  0.182262460000000 ]    mass: 118.710000    reduced_to: 11  - symbol: Sn # 12    coordinates: [  0.626583660000000,  0.656797850000000,  0.182262460000000 ]    mass: 118.710000    reduced_to: 11  - symbol: Sn # 13    coordinates: [  0.115427690000000,  0.384731850000000,  0.568724050000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 14    coordinates: [  0.615427690000000,  0.384731850000000,  0.568724050000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 15    coordinates: [  0.384572310000000,  0.615268150000000,  0.431275950000000 ]    mass: 118.710000    reduced_to: 15  - symbol: Sn # 16    coordinates: [  0.884572310000000,  0.615268150000000,  0.431275950000000 ]    mass: 118.710000    reduced_to: 15  - symbol: P  # 17    coordinates: [  0.391111355000000,  0.261583270000000,  0.172499440000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.891111355000000,  0.261583270000000,  0.172499440000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 19    coordinates: [  0.108888645000000,  0.761583270000000,  0.327500560000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.608888645000000,  0.761583270000000,  0.327500560000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 21    coordinates: [  0.108888645000000,  0.738416730000000,  0.827500560000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.608888645000000,  0.738416730000000,  0.827500560000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 23    coordinates: [  0.391111355000000,  0.238416730000000,  0.672499440000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.891111355000000,  0.238416730000000,  0.672499440000000 ]    mass: 30.973762    reduced_to: 23  - symbol: C  # 25    coordinates: [  0.280380695000000,  0.084737870000000,  0.478009050000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 26    coordinates: [  0.780380695000000,  0.084737870000000,  0.478009050000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 27    coordinates: [  0.219619305000000,  0.915262130000000,  0.521990950000000 ]    mass: 12.010700    reduced_to: 27  - symbol: C  # 28    coordinates: [  0.719619305000000,  0.915262130000000,  0.521990950000000 ]    mass: 12.010700    reduced_to: 27  - symbol: C  # 29    coordinates: [  0.219619305000000,  0.584737870000000,  0.021990950000000 ]    mass: 12.010700    reduced_to: 29  - symbol: C  # 30    coordinates: [  0.719619305000000,  0.584737870000000,  0.021990950000000 ]    mass: 12.010700    reduced_to: 29  - symbol: C  # 31    coordinates: [  0.280380695000000,  0.415262130000000,  0.978009050000000 ]    mass: 12.010700    reduced_to: 31  - symbol: C  # 32    coordinates: [  0.780380695000000,  0.415262130000000,  0.978009050000000 ]    mass: 12.010700    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.446946355000000,  0.801863200000000,  0.336328900000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.946946355000000,  0.801863200000000,  0.336328900000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.374251265000000,  0.413922800000000,  0.723281830000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.874251265000000,  0.413922800000000,  0.723281830000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.132372780000000,  0.990923490000000,  0.557129850000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.632372780000000,  0.990923490000000,  0.557129850000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.132372780000000,  0.509076510000000,  0.057129850000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.632372780000000,  0.509076510000000,  0.057129850000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.333475700000000,  0.998569120000000,  0.687049850000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.833475700000000,  0.998569120000000,  0.687049850000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.125748735000000,  0.586077200000000,  0.276718170000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.625748735000000,  0.586077200000000,  0.276718170000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.239066555000000,  0.289585850000000,  0.480383380000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.739066555000000,  0.289585850000000,  0.480383380000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.125748735000000,  0.913922800000000,  0.776718170000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.625748735000000,  0.913922800000000,  0.776718170000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.367627220000000,  0.009076510000000,  0.442870150000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.867627220000000,  0.009076510000000,  0.442870150000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.323875635000000,  0.337904040000000,  0.611534370000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.823875635000000,  0.337904040000000,  0.611534370000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.323875635000000,  0.162095960000000,  0.111534370000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.823875635000000,  0.162095960000000,  0.111534370000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.260933445000000,  0.710414150000000,  0.519616620000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.760933445000000,  0.710414150000000,  0.519616620000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.053053645000000,  0.198136800000000,  0.663671100000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.553053645000000,  0.198136800000000,  0.663671100000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.446946355000000,  0.698136800000000,  0.836328900000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.946946355000000,  0.698136800000000,  0.836328900000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.333475700000000,  0.501430880000000,  0.187049850000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.833475700000000,  0.501430880000000,  0.187049850000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.166524300000000,  0.498569120000000,  0.812950150000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.666524300000000,  0.498569120000000,  0.812950150000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.166524300000000,  0.001430880000000,  0.312950150000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.666524300000000,  0.001430880000000,  0.312950150000000 ]    mass: 15.999400    reduced_to: 65  - 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