# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eeeb0947-dba9-47f5-b1c8-a5ffa374e144/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 Cd2Si(P2O7)2 / C2/c (15) / materials id 541108](https://mdr.nims.go.jp/datasets/40a110c5-6116-4168-ab53-47dc73d9b4e3)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.687331130000000,    -2.595494125000000,    -0.003392730000000 ] # a  - [     8.687331130000000,     2.595494125000000,    -0.003392730000000 ] # b  - [    -2.896882770000000,     0.000000000000000,    12.234718270000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.910670570000000,  0.599485730000000,  0.368266540000000 ]    mass: 112.411000  - symbol: Cd # 2    coordinates: [  0.400514270000000,  0.089329430000000,  0.131733460000000 ]    mass: 112.411000  - symbol: Cd # 3    coordinates: [  0.089329430000000,  0.400514270000000,  0.631733460000000 ]    mass: 112.411000  - symbol: Cd # 4    coordinates: [  0.599485730000000,  0.910670570000000,  0.868266540000000 ]    mass: 112.411000  - symbol: Si # 5    coordinates: [  0.140911460000000,  0.859088540000000,  0.750000000000000 ]    mass: 28.085500  - symbol: Si # 6    coordinates: [  0.859088540000000,  0.140911460000000,  0.250000000000000 ]    mass: 28.085500  - symbol: P  # 7    coordinates: [  0.694724450000000,  0.041709810000000,  0.585568870000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.958290190000000,  0.305275550000000,  0.914431130000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.305275550000000,  0.958290190000000,  0.414431130000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.041709810000000,  0.694724450000000,  0.085568870000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.526845170000000,  0.234907290000000,  0.369370620000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.765092710000000,  0.473154830000000,  0.130629380000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.473154830000000,  0.765092710000000,  0.630629380000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.234907290000000,  0.526845170000000,  0.869370620000000 ]    mass: 30.973762  - symbol: O  # 15    coordinates: [  0.896658870000000,  0.977139730000000,  0.670112510000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.022860270000000,  0.103341130000000,  0.829887490000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.103341130000000,  0.022860270000000,  0.329887490000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.977139730000000,  0.896658870000000,  0.170112510000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.698930650000000,  0.121733370000000,  0.485065640000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.878266630000000,  0.301069350000000,  0.014934360000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.301069350000000,  0.878266630000000,  0.514934360000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.121733370000000,  0.698930650000000,  0.985065640000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.633431440000000,  0.281894560000000,  0.324064280000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.718105440000000,  0.366568560000000,  0.175935720000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.366568560000000,  0.718105440000000,  0.675935720000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.281894560000000,  0.633431440000000,  0.824064280000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.422550810000000,  0.281539350000000,  0.629994860000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.718460650000000,  0.577449190000000,  0.870005140000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.577449190000000,  0.718460650000000,  0.370005140000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.281539350000000,  0.422550810000000,  0.129994860000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.811672210000000,  0.787961750000000,  0.548747550000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.212038250000000,  0.188327790000000,  0.951252450000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.188327790000000,  0.212038250000000,  0.451252450000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.787961750000000,  0.811672210000000,  0.048747550000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.615917660000000,  0.009585320000000,  0.301398560000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.990414680000000,  0.384082340000000,  0.198601440000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.384082340000000,  0.990414680000000,  0.698601440000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.009585320000000,  0.615917660000000,  0.801398560000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.232521880000000,  0.500673560000000,  0.384053000000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.499326440000000,  0.767478120000000,  0.115947000000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.767478120000000,  0.499326440000000,  0.615947000000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.500673560000000,  0.232521880000000,  0.884053000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.057560398203755,    -0.192641545663294,     0.013628897871695 ] # a*  - [     0.057560398203755,     0.192641545663294,     0.013628897871695 ] # b*  - [     0.000031923397906,     0.000000000000000,     0.081742174708969 ] # c*unit_cell:  lattice:  - [    17.374662260000001,     0.000000000000000,    -0.006785460000000 ] # a  - [     0.000000000000000,     5.190988250000000,     0.000000000000000 ] # b  - [    -2.896882770000000,     0.000000000000000,    12.234718270000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.255078150000000,  0.344407580000000,  0.368266540000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.244921850000000,  0.844407580000000,  0.131733460000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 3    coordinates: [  0.244921850000000,  0.155592420000000,  0.631733460000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 4    coordinates: [  0.255078150000000,  0.655592420000000,  0.868266540000000 ]    mass: 112.411000    reduced_to: 4  - symbol: Cd # 5    coordinates: [  0.755078150000000,  0.844407580000000,  0.368266540000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 6    coordinates: [  0.744921850000000,  0.344407580000000,  0.131733460000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 7    coordinates: [  0.744921850000000,  0.655592420000000,  0.631733460000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 8    coordinates: [  0.755078150000000,  0.155592420000000,  0.868266540000000 ]    mass: 112.411000    reduced_to: 4  - symbol: Si # 9    coordinates: [  0.500000000000000,  0.359088540000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 10    coordinates: [  0.500000000000000,  0.640911460000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 11    coordinates: [  0.000000000000000,  0.859088540000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 12    coordinates: [  0.000000000000000,  0.140911460000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 10  - symbol: P  # 13    coordinates: [  0.368217130000000,  0.673492680000000,  0.585568870000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.131782870000000,  0.173492680000000,  0.914431130000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.131782870000000,  0.826507320000000,  0.414431130000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.368217130000000,  0.326507320000000,  0.085568870000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.380876230000000,  0.854031060000000,  0.369370620000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.119123770000000,  0.354031060000000,  0.130629380000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.119123770000000,  0.645968940000000,  0.630629380000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.380876230000000,  0.145968940000000,  0.869370620000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.868217130000000,  0.173492680000000,  0.585568870000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 22    coordinates: [  0.631782870000000,  0.673492680000000,  0.914431130000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 23    coordinates: [  0.631782870000000,  0.326507320000000,  0.414431130000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 24    coordinates: [  0.868217130000000,  0.826507320000000,  0.085568870000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 25    coordinates: [  0.880876230000000,  0.354031060000000,  0.369370620000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 26    coordinates: [  0.619123770000000,  0.854031060000000,  0.130629380000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 27    coordinates: [  0.619123770000000,  0.145968940000000,  0.630629380000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 28    coordinates: [  0.880876230000000,  0.645968940000000,  0.869370620000000 ]    mass: 30.973762    reduced_to: 20  - symbol: O  # 29    coordinates: [  0.436899300000000,  0.540240430000000,  0.670112510000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.063100700000000,  0.040240430000000,  0.829887490000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.063100700000000,  0.959759570000000,  0.329887490000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.436899300000000,  0.459759570000000,  0.170112510000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.410332010000000,  0.711401360000000,  0.485065640000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.089667990000000,  0.211401360000000,  0.014934360000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.089667990000000,  0.788598640000000,  0.514934360000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.410332010000000,  0.288598640000000,  0.985065640000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.457663000000000,  0.824231560000000,  0.324064280000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.042337000000000,  0.324231560000000,  0.175935720000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.042337000000000,  0.675768440000000,  0.675935720000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.457663000000000,  0.175768440000000,  0.824064280000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.352045080000000,  0.929494270000000,  0.629994860000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.147954920000000,  0.429494270000000,  0.870005140000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.147954920000000,  0.570505730000000,  0.370005140000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.352045080000000,  0.070505730000000,  0.129994860000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.299816980000000,  0.488144770000000,  0.548747550000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.200183020000000,  0.988144770000000,  0.951252450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.200183020000000,  0.011855230000000,  0.451252450000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.299816980000000,  0.511855230000000,  0.048747550000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.312751490000000,  0.696833830000000,  0.301398560000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.187248510000000,  0.196833830000000,  0.198601440000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.187248510000000,  0.803166170000000,  0.698601440000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.312751490000000,  0.303166170000000,  0.801398560000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.366597720000000,  0.134075840000000,  0.384053000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.133402280000000,  0.634075840000000,  0.115947000000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.133402280000000,  0.365924160000000,  0.615947000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.366597720000000,  0.865924160000000,  0.884053000000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.936899300000000,  0.040240430000000,  0.670112510000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 58    coordinates: [  0.563100700000000,  0.540240430000000,  0.829887490000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 59    coordinates: [  0.563100700000000,  0.459759570000000,  0.329887490000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 60    coordinates: [  0.936899300000000,  0.959759570000000,  0.170112510000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 61    coordinates: [  0.910332010000000,  0.211401360000000,  0.485065640000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 62    coordinates: [  0.589667990000000,  0.711401360000000,  0.014934360000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 63    coordinates: [  0.589667990000000,  0.288598640000000,  0.514934360000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 64    coordinates: [  0.910332010000000,  0.788598640000000,  0.985065640000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 65    coordinates: [  0.957663000000000,  0.324231560000000,  0.324064280000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 66    coordinates: [  0.542337000000000,  0.824231560000000,  0.175935720000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 67    coordinates: [  0.542337000000000,  0.175768440000000,  0.675935720000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 68    coordinates: [  0.957663000000000,  0.675768440000000,  0.824064280000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 69    coordinates: [  0.852045080000000,  0.429494270000000,  0.629994860000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 70    coordinates: [  0.647954920000000,  0.929494270000000,  0.870005140000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 71    coordinates: [  0.647954920000000,  0.070505730000000,  0.370005140000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 72    coordinates: [  0.852045080000000,  0.570505730000000,  0.129994860000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 73    coordinates: [  0.799816980000000,  0.988144770000000,  0.548747550000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 74    coordinates: [  0.700183020000000,  0.488144770000000,  0.951252450000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 75    coordinates: [  0.700183020000000,  0.511855230000000,  0.451252450000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 76    coordinates: [  0.799816980000000,  0.011855230000000,  0.048747550000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 77    coordinates: [  0.812751490000000,  0.196833830000000,  0.301398560000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 78    coordinates: [  0.687248510000000,  0.696833830000000,  0.198601440000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 79    coordinates: [  0.687248510000000,  0.303166170000000,  0.698601440000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 80    coordinates: [  0.812751490000000,  0.803166170000000,  0.801398560000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 81    coordinates: [  0.866597720000000,  0.634075840000000,  0.384053000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 82    coordinates: [  0.633402280000000,  0.134075840000000,  0.115947000000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 83    coordinates: [  0.633402280000000,  0.865924160000000,  0.615947000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 84    coordinates: [  0.866597720000000,  0.365924160000000,  0.884053000000000 ]    mass: 15.999400    reduced_to: 56supercell:  lattice:  - [    17.374662260000001,     0.000000000000000,    -0.006785460000000 ] # a  - [     0.000000000000000,     5.190988250000000,     0.000000000000000 ] # b  - [    -2.896882770000000,     0.000000000000000,    12.234718270000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.255078150000000,  0.344407580000000,  0.368266540000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.244921850000000,  0.844407580000000,  0.131733460000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 3    coordinates: [  0.244921850000000,  0.155592420000000,  0.631733460000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 4    coordinates: [  0.255078150000000,  0.655592420000000,  0.868266540000000 ]    mass: 112.411000    reduced_to: 4  - symbol: Cd # 5    coordinates: [  0.755078150000000,  0.844407580000000,  0.368266540000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 6    coordinates: [  0.744921850000000,  0.344407580000000,  0.131733460000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 7    coordinates: [  0.744921850000000,  0.655592420000000,  0.631733460000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 8    coordinates: [  0.755078150000000,  0.155592420000000,  0.868266540000000 ]    mass: 112.411000    reduced_to: 4  - symbol: Si # 9    coordinates: [  0.500000000000000,  0.359088540000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 10    coordinates: [  0.500000000000000,  0.640911460000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 11    coordinates: [  0.000000000000000,  0.859088540000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 12    coordinates: [  0.000000000000000,  0.140911460000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 10  - symbol: P  # 13    coordinates: [  0.368217130000000,  0.673492680000000,  0.585568870000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.131782870000000,  0.173492680000000,  0.914431130000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.131782870000000,  0.826507320000000,  0.414431130000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.368217130000000,  0.326507320000000,  0.085568870000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.380876230000000,  0.854031060000000,  0.369370620000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.119123770000000,  0.354031060000000,  0.130629380000000 ]    mass: 30.973762    reduced_to: 18  - 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