# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3753f978-bf7c-4971-a5c4-ec453c1b17d6/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 Tm2P4O13 / C2/c (15) / materials id 772744](https://mdr.nims.go.jp/datasets/93a0db39-ccd6-4618-9887-f3a74bdf8e40)

## 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:  - [     5.873933495000000,    -3.335544225000000,    -0.045976075000000 ] # a  - [     5.873933495000000,     3.335544225000000,    -0.045976075000000 ] # b  - [    -3.664809530000000,     0.000000000000000,    12.203073220000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.689541300000000,  0.695532860000000,  0.047459130000000 ]    mass: 168.934210  - symbol: Tm # 2    coordinates: [  0.304467140000000,  0.310458700000000,  0.452540870000000 ]    mass: 168.934210  - symbol: Tm # 3    coordinates: [  0.695532860000000,  0.689541300000000,  0.547459130000000 ]    mass: 168.934210  - symbol: Tm # 4    coordinates: [  0.310458700000000,  0.304467140000000,  0.952540870000000 ]    mass: 168.934210  - symbol: P  # 5    coordinates: [  0.829425090000000,  0.146113810000000,  0.132513060000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.146113810000000,  0.829425090000000,  0.632513060000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.227874880000000,  0.248995460000000,  0.162445980000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.751004540000000,  0.772125120000000,  0.337554020000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.248995460000000,  0.227874880000000,  0.662445980000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.772125120000000,  0.751004540000000,  0.837554020000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.853886190000000,  0.170574910000000,  0.367486940000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.170574910000000,  0.853886190000000,  0.867486940000000 ]    mass: 30.973762  - symbol: O  # 13    coordinates: [  0.660745610000000,  0.322070230000000,  0.054982740000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.872817360000000,  0.900610660000000,  0.101229120000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.322070230000000,  0.660745610000000,  0.554982740000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.881273030000000,  0.918013210000000,  0.345384740000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.078911660000000,  0.450872700000000,  0.095960480000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.427035530000000,  0.077664350000000,  0.096190830000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.301533010000000,  0.312373490000000,  0.282303340000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.900610660000000,  0.872817360000000,  0.601229120000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.918013210000000,  0.881273030000000,  0.845384740000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.687626510000000,  0.698466990000000,  0.217696660000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.922335650000000,  0.572964470000000,  0.403809170000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.549127300000000,  0.921088340000000,  0.404039520000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.450872700000000,  0.078911660000000,  0.595960480000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.077664350000000,  0.427035530000000,  0.596190830000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.312373490000000,  0.301533010000000,  0.782303340000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.081986790000000,  0.118726970000000,  0.154615260000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.099389340000000,  0.127182640000000,  0.398770880000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.698466990000000,  0.687626510000000,  0.717696660000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.572964470000000,  0.922335650000000,  0.903809170000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.921088340000000,  0.549127300000000,  0.904039520000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.741685460000000,  0.258314540000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.118726970000000,  0.081986790000000,  0.654615260000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.677929770000000,  0.339254390000000,  0.445017260000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.127182640000000,  0.099389340000000,  0.898770880000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.258314540000000,  0.741685460000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.339254390000000,  0.677929770000000,  0.945017260000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.085322397129337,    -0.149900575819827,     0.025623900511353 ] # a*  - [     0.085322397129337,     0.149900575819827,     0.025623900511353 ] # b*  - [     0.000642918199191,     0.000000000000000,     0.082139650780806 ] # c*unit_cell:  lattice:  - [    11.747866990000000,     0.000000000000000,    -0.091952150000000 ] # a  - [     0.000000000000000,     6.671088450000000,     0.000000000000000 ] # b  - [    -3.664809530000000,     0.000000000000000,    12.203073220000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.692537080000000,  0.002995780000000,  0.047459130000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.807462920000000,  0.502995780000000,  0.452540870000000 ]    mass: 168.934210    reduced_to: 2  - symbol: Tm # 3    coordinates: [  0.692537080000000,  0.997004220000000,  0.547459130000000 ]    mass: 168.934210    reduced_to: 3  - symbol: Tm # 4    coordinates: [  0.807462920000000,  0.497004220000000,  0.952540870000000 ]    mass: 168.934210    reduced_to: 4  - symbol: Tm # 5    coordinates: [  0.192537080000000,  0.502995780000000,  0.047459130000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 6    coordinates: [  0.307462920000000,  0.002995780000000,  0.452540870000000 ]    mass: 168.934210    reduced_to: 2  - symbol: Tm # 7    coordinates: [  0.192537080000000,  0.497004220000000,  0.547459130000000 ]    mass: 168.934210    reduced_to: 3  - symbol: Tm # 8    coordinates: [  0.307462920000000,  0.997004220000000,  0.952540870000000 ]    mass: 168.934210    reduced_to: 4  - symbol: P  # 9    coordinates: [  0.987769450000000,  0.158344360000000,  0.132513060000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.987769450000000,  0.841655640000000,  0.632513060000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.738435170000000,  0.510560290000000,  0.162445980000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.761564830000000,  0.010560290000000,  0.337554020000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.738435170000000,  0.489439710000000,  0.662445980000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.761564830000000,  0.989439710000000,  0.837554020000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.512230550000000,  0.658344360000000,  0.367486940000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.512230550000000,  0.341655640000000,  0.867486940000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.487769450000000,  0.658344360000000,  0.132513060000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 18    coordinates: [  0.487769450000000,  0.341655640000000,  0.632513060000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 19    coordinates: [  0.238435170000000,  0.010560290000000,  0.162445980000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 20    coordinates: [  0.261564830000000,  0.510560290000000,  0.337554020000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 21    coordinates: [  0.238435170000000,  0.989439710000000,  0.662445980000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 22    coordinates: [  0.261564830000000,  0.489439710000000,  0.837554020000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 23    coordinates: [  0.012230550000000,  0.158344360000000,  0.367486940000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 24    coordinates: [  0.012230550000000,  0.841655640000000,  0.867486940000000 ]    mass: 30.973762    reduced_to: 16  - symbol: O  # 25    coordinates: [  0.991407920000000,  0.330662310000000,  0.054982740000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.886714010000000,  0.013896650000000,  0.101229120000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.991407920000000,  0.669337690000000,  0.554982740000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.899643120000000,  0.018370090000000,  0.345384740000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.764892180000000,  0.685980520000000,  0.095960480000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.752349940000000,  0.325314410000000,  0.096190830000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.806953250000000,  0.505420240000000,  0.282303340000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.886714010000000,  0.986103350000000,  0.601229120000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.899643120000000,  0.981629910000000,  0.845384740000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.693046750000000,  0.005420240000000,  0.217696660000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.747650060000000,  0.825314410000000,  0.403809170000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.735107820000000,  0.185980520000000,  0.404039520000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.764892180000000,  0.314019480000000,  0.595960480000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.752349940000000,  0.674685590000000,  0.596190830000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.806953250000000,  0.494579760000000,  0.782303340000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.600356880000000,  0.518370090000000,  0.154615260000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.613285990000000,  0.513896650000000,  0.398770880000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.693046750000000,  0.994579760000000,  0.717696660000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.747650060000000,  0.174685590000000,  0.903809170000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.735107820000000,  0.814019480000000,  0.904039520000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.258314540000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.600356880000000,  0.481629910000000,  0.654615260000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.508592080000000,  0.830662310000000,  0.445017260000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.613285990000000,  0.486103350000000,  0.898770880000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.741685460000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.508592080000000,  0.169337690000000,  0.945017260000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.491407920000000,  0.830662310000000,  0.054982740000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 52    coordinates: [  0.386714010000000,  0.513896650000000,  0.101229120000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 53    coordinates: [  0.491407920000000,  0.169337690000000,  0.554982740000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 54    coordinates: [  0.399643120000000,  0.518370090000000,  0.345384740000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 55    coordinates: [  0.264892180000000,  0.185980520000000,  0.095960480000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 56    coordinates: [  0.252349940000000,  0.825314410000000,  0.096190830000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 57    coordinates: [  0.306953250000000,  0.005420240000000,  0.282303340000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 58    coordinates: [  0.386714010000000,  0.486103350000000,  0.601229120000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 59    coordinates: [  0.399643120000000,  0.481629910000000,  0.845384740000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 60    coordinates: [  0.193046750000000,  0.505420240000000,  0.217696660000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 61    coordinates: [  0.247650060000000,  0.325314410000000,  0.403809170000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 62    coordinates: [  0.235107820000000,  0.685980520000000,  0.404039520000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 63    coordinates: [  0.264892180000000,  0.814019480000000,  0.595960480000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 64    coordinates: [  0.252349940000000,  0.174685590000000,  0.596190830000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 65    coordinates: [  0.306953250000000,  0.994579760000000,  0.782303340000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 66    coordinates: [  0.100356880000000,  0.018370090000000,  0.154615260000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 67    coordinates: [  0.113285990000000,  0.013896650000000,  0.398770880000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 68    coordinates: [  0.193046750000000,  0.494579760000000,  0.717696660000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 69    coordinates: [  0.247650060000000,  0.674685590000000,  0.903809170000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 70    coordinates: [  0.235107820000000,  0.314019480000000,  0.904039520000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 71    coordinates: [  0.500000000000000,  0.758314540000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 72    coordinates: [  0.100356880000000,  0.981629910000000,  0.654615260000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 73    coordinates: [  0.008592080000000,  0.330662310000000,  0.445017260000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 74    coordinates: [  0.113285990000000,  0.986103350000000,  0.898770880000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 75    coordinates: [  0.500000000000000,  0.241685460000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 76    coordinates: [  0.008592080000000,  0.669337690000000,  0.945017260000000 ]    mass: 15.999400    reduced_to: 50supercell:  lattice:  - [    11.747866990000000,     0.000000000000000,    -0.091952150000000 ] # a  - [     0.000000000000000,     6.671088450000000,     0.000000000000000 ] # b  - [    -3.664809530000000,     0.000000000000000,    12.203073220000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.692537080000000,  0.002995780000000,  0.047459130000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.807462920000000,  0.502995780000000,  0.452540870000000 ]    mass: 168.934210    reduced_to: 2  - symbol: Tm # 3    coordinates: [  0.692537080000000,  0.997004220000000,  0.547459130000000 ]    mass: 168.934210    reduced_to: 3  - symbol: Tm # 4    coordinates: [  0.807462920000000,  0.497004220000000,  0.952540870000000 ]    mass: 168.934210    reduced_to: 4  - symbol: Tm # 5    coordinates: [  0.192537080000000,  0.502995780000000,  0.047459130000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 6    coordinates: [  0.307462920000000,  0.002995780000000,  0.452540870000000 ]    mass: 168.934210    reduced_to: 2  - 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